mpi4py not available---using serial execution. Node 0: Box has edge length 2.115 nm and 660 particles (220 waters) Node 0: Opening 'TIP3P-220-constrained.nc' for writing... initial volume 9.461 nm^3 GHMC equil 0 / 10 | accepted 9860 / 10000 (98.600 %) | volume 7.668 nm^3 | max radius 0.986 nm | potential -2014.326 kcal/mol GHMC equil 1 / 10 | accepted 9878 / 10000 (98.780 %) | volume 7.071 nm^3 | max radius 0.960 nm | potential -2058.591 kcal/mol GHMC equil 2 / 10 | accepted 9879 / 10000 (98.790 %) | volume 6.932 nm^3 | max radius 0.953 nm | potential -2058.081 kcal/mol GHMC equil 3 / 10 | accepted 9865 / 10000 (98.650 %) | volume 6.867 nm^3 | max radius 0.950 nm | potential -2100.794 kcal/mol GHMC equil 4 / 10 | accepted 9889 / 10000 (98.890 %) | volume 6.700 nm^3 | max radius 0.943 nm | potential -2151.126 kcal/mol GHMC equil 5 / 10 | accepted 9858 / 10000 (98.580 %) | volume 6.934 nm^3 | max radius 0.953 nm | potential -2079.577 kcal/mol GHMC equil 6 / 10 | accepted 9871 / 10000 (98.710 %) | volume 6.912 nm^3 | max radius 0.952 nm | potential -2075.400 kcal/mol GHMC equil 7 / 10 | accepted 9861 / 10000 (98.610 %) | volume 6.814 nm^3 | max radius 0.948 nm | potential -2128.474 kcal/mol GHMC equil 8 / 10 | accepted 9877 / 10000 (98.770 %) | volume 6.692 nm^3 | max radius 0.942 nm | potential -2075.152 kcal/mol GHMC equil 9 / 10 | accepted 9896 / 10000 (98.960 %) | volume 6.530 nm^3 | max radius 0.935 nm | potential -2127.201 kcal/mol Generating uncorrelated samples with GHMC... GHMC sample 0 / 1000 | accepted 9897 / 10000 (98.970 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.015 kT | heat = -3.278 kT | DeltaE = -3.263 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.039 kT | heat = -1.844 kT | DeltaE = -1.805 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.035 kT | heat = 3.255 kT | DeltaE = 3.289 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.026 kT | heat = 21.183 kT | DeltaE = 21.209 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.104 kT | heat = -9.654 kT | DeltaE = -9.549 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.616 kT | heat = 5.008 kT | DeltaE = 5.625 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.146 kT | heat = 26.138 kT | DeltaE = 26.284 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.155 kT | heat = 93.820 kT | DeltaE = 93.664 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.555 kT | heat = 34.050 kT | DeltaE = 34.604 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.402 kT | heat = -53.662 kT | DeltaE = -51.260 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 2.769 kT | heat = 80.255 kT | DeltaE = 83.023 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.606 kT | heat = 82.688 kT | DeltaE = 93.290 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 18.880 kT | heat = 5.806 kT | DeltaE = 24.686 20.324 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.028 kT | heat = 15.830 kT | DeltaE = 15.858 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.040 kT | heat = 17.566 kT | DeltaE = 17.606 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.080 kT | heat = 32.715 kT | DeltaE = 32.795 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.185 kT | heat = 30.386 kT | DeltaE = 30.571 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.407 kT | heat = 95.010 kT | DeltaE = 95.416 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.244 kT | heat = 26.669 kT | DeltaE = 26.913 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.481 kT | heat = -3.030 kT | DeltaE = -2.549 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.500 kT | heat = -70.568 kT | DeltaE = -70.069 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.294 kT | heat = -43.438 kT | DeltaE = -43.733 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.261 kT | heat = -23.387 kT | DeltaE = -24.651 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.967 kT | heat = 32.366 kT | DeltaE = 31.399 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.640 kT | heat = 31.966 kT | DeltaE = 30.325 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 0.403 kT | heat = 29.637 kT | DeltaE = 30.036 20.113 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.030 kT | heat = 14.078 kT | DeltaE = 14.107 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.026 kT | heat = 26.157 kT | DeltaE = 26.182 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.041 kT | heat = 28.664 kT | DeltaE = 28.704 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.076 kT | heat = 14.509 kT | DeltaE = 14.585 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.077 kT | heat = 32.667 kT | DeltaE = 32.743 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.252 kT | heat = 24.443 kT | DeltaE = 24.694 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.123 kT | heat = -57.295 kT | DeltaE = -57.173 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.742 kT | heat = -33.125 kT | DeltaE = -33.869 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.545 kT | heat = 28.949 kT | DeltaE = 28.402 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.623 kT | heat = 12.688 kT | DeltaE = 11.063 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.645 kT | heat = 30.723 kT | DeltaE = 30.077 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.636 kT | heat = 48.824 kT | DeltaE = 47.188 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 1.190 kT | heat = 52.663 kT | DeltaE = 53.853 20.469 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.078 kT | heat = -8.341 kT | DeltaE = -8.263 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.110 kT | heat = -8.025 kT | DeltaE = -7.915 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.666 kT | heat = -12.681 kT | DeltaE = -12.013 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.727 kT | heat = 32.130 kT | DeltaE = 32.858 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.783 kT | heat = 14.549 kT | DeltaE = 15.333 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.781 kT | heat = 3.421 kT | DeltaE = 4.202 timestep = 2.000 fs | nsteps = 64 | pseudowork = 1.403 kT | heat = 61.190 kT | DeltaE = 62.594 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.687 kT | heat = 62.126 kT | DeltaE = 62.814 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.303 kT | heat = 42.481 kT | DeltaE = 42.787 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.078 kT | heat = -30.300 kT | DeltaE = -30.376 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.514 kT | heat = -2.438 kT | DeltaE = -2.950 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.437 kT | heat = 55.324 kT | DeltaE = 52.890 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -7.009 kT | heat = 26.607 kT | DeltaE = 19.595 20.109 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.125 kT | heat = -13.395 kT | DeltaE = -13.270 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.181 kT | heat = -3.743 kT | DeltaE = -3.563 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.257 kT | heat = 36.324 kT | DeltaE = 36.067 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.385 kT | heat = -8.386 kT | DeltaE = -8.771 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.281 kT | heat = -69.702 kT | DeltaE = -69.984 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.709 kT | heat = -0.127 kT | DeltaE = 0.581 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.556 kT | heat = 70.749 kT | DeltaE = 71.305 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.868 kT | heat = 68.107 kT | DeltaE = 68.978 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.610 kT | heat = 57.987 kT | DeltaE = 58.599 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.677 kT | heat = 83.209 kT | DeltaE = 81.532 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.078 kT | heat = 51.538 kT | DeltaE = 50.461 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -3.809 kT | heat = 43.466 kT | DeltaE = 39.656 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.700 kT | heat = 83.026 kT | DeltaE = 80.325 20.105 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.319 kT | heat = 36.529 kT | DeltaE = 36.848 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.306 kT | heat = 54.655 kT | DeltaE = 54.960 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.701 kT | heat = 40.433 kT | DeltaE = 41.134 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.671 kT | heat = 66.249 kT | DeltaE = 66.920 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.930 kT | heat = 6.648 kT | DeltaE = 7.578 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.952 kT | heat = -0.233 kT | DeltaE = 0.719 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.468 kT | heat = 61.455 kT | DeltaE = 62.922 timestep = 3.000 fs | nsteps = 128 | pseudowork = 3.783 kT | heat = 77.238 kT | DeltaE = 81.020 timestep = 3.000 fs | nsteps = 256 | pseudowork = 4.313 kT | heat = -32.644 kT | DeltaE = -28.332 timestep = 3.000 fs | nsteps = 512 | pseudowork = 5.467 kT | heat = -10.621 kT | DeltaE = -5.155 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 7.078 kT | heat = 38.778 kT | DeltaE = 45.853 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 11.792 kT | heat = 13.767 kT | DeltaE = 25.553 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 17.261 kT | heat = 2.432 kT | DeltaE = 19.683 20.422 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.899 kT | heat = 42.297 kT | DeltaE = 43.195 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.927 kT | heat = 26.021 kT | DeltaE = 27.948 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.339 kT | heat = 6.899 kT | DeltaE = 10.238 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.419 kT | heat = -36.482 kT | DeltaE = -36.063 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.881 kT | heat = 5.551 kT | DeltaE = 8.430 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.618 kT | heat = 20.754 kT | DeltaE = 24.372 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.180 kT | heat = 40.562 kT | DeltaE = 42.743 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.933 kT | heat = 18.946 kT | DeltaE = 23.879 timestep = 4.000 fs | nsteps = 256 | pseudowork = 8.360 kT | heat = 87.831 kT | DeltaE = 96.193 timestep = 4.000 fs | nsteps = 512 | pseudowork = 16.927 kT | heat = -9.004 kT | DeltaE = 7.923 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 27.192 kT | heat = 24.822 kT | DeltaE = 52.014 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 33.104 kT | heat = 60.615 kT | DeltaE = 93.721 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 53.585 kT | heat = -10.488 kT | DeltaE = 43.103 20.123 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.625 kT | heat = 11.578 kT | DeltaE = 14.203 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.915 kT | heat = 47.880 kT | DeltaE = 51.795 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.574 kT | heat = 39.776 kT | DeltaE = 42.349 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.528 kT | heat = 18.767 kT | DeltaE = 21.295 timestep = 5.000 fs | nsteps = 16 | pseudowork = 10.001 kT | heat = 123.638 kT | DeltaE = 133.640 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.792 kT | heat = 24.599 kT | DeltaE = 28.391 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.535 kT | heat = 65.531 kT | DeltaE = 73.066 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.960 kT | heat = 43.750 kT | DeltaE = 55.710 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.683 kT | heat = -6.567 kT | DeltaE = 7.116 timestep = 5.000 fs | nsteps = 512 | pseudowork = 18.531 kT | heat = 26.289 kT | DeltaE = 44.820 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 37.830 kT | heat = -6.096 kT | DeltaE = 31.737 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 104.964 kT | heat = -13.768 kT | DeltaE = 91.199 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 199.697 kT | heat = -107.349 kT | DeltaE = 92.357 20.118 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.396 kT | heat = -33.489 kT | DeltaE = -30.094 timestep = 6.000 fs | nsteps = 2 | pseudowork = 8.129 kT | heat = 27.137 kT | DeltaE = 35.266 timestep = 6.000 fs | nsteps = 4 | pseudowork = 9.879 kT | heat = 99.112 kT | DeltaE = 108.990 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.902 kT | heat = 61.020 kT | DeltaE = 67.922 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.915 kT | heat = 41.666 kT | DeltaE = 52.582 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.861 kT | heat = 35.980 kT | DeltaE = 49.840 timestep = 6.000 fs | nsteps = 64 | pseudowork = 20.558 kT | heat = 40.696 kT | DeltaE = 61.253 timestep = 6.000 fs | nsteps = 128 | pseudowork = 19.992 kT | heat = 4.139 kT | DeltaE = 24.130 timestep = 6.000 fs | nsteps = 256 | pseudowork = 35.617 kT | heat = 11.788 kT | DeltaE = 47.404 timestep = 6.000 fs | nsteps = 512 | pseudowork = 79.164 kT | heat = 7.556 kT | DeltaE = 86.720 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 157.882 kT | heat = -44.226 kT | DeltaE = 113.662 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 287.893 kT | heat = -188.854 kT | DeltaE = 99.040 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 534.932 kT | heat = -526.364 kT | DeltaE = 8.557 20.470 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.355 kT | heat = 13.969 kT | DeltaE = 25.324 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.448 kT | heat = 39.864 kT | DeltaE = 52.313 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.189 kT | heat = 54.097 kT | DeltaE = 62.286 timestep = 7.000 fs | nsteps = 8 | pseudowork = 16.199 kT | heat = 39.735 kT | DeltaE = 55.934 timestep = 7.000 fs | nsteps = 16 | pseudowork = 20.852 kT | heat = 109.486 kT | DeltaE = 130.338 timestep = 7.000 fs | nsteps = 32 | pseudowork = 33.351 kT | heat = 111.307 kT | DeltaE = 144.659 timestep = 7.000 fs | nsteps = 64 | pseudowork = 41.816 kT | heat = 26.062 kT | DeltaE = 67.878 timestep = 7.000 fs | nsteps = 128 | pseudowork = 67.669 kT | heat = 23.945 kT | DeltaE = 91.615 timestep = 7.000 fs | nsteps = 256 | pseudowork = 88.984 kT | heat = 42.298 kT | DeltaE = 131.284 timestep = 7.000 fs | nsteps = 512 | pseudowork = 185.578 kT | heat = -109.608 kT | DeltaE = 75.970 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 383.240 kT | heat = -252.369 kT | DeltaE = 130.871 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 726.378 kT | heat = -691.159 kT | DeltaE = 35.213 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1514.771 kT | heat = -1390.161 kT | DeltaE = 124.608 20.115 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 25.051 kT | heat = 53.822 kT | DeltaE = 78.873 timestep = 8.000 fs | nsteps = 2 | pseudowork = 30.548 kT | heat = 54.378 kT | DeltaE = 84.927 timestep = 8.000 fs | nsteps = 4 | pseudowork = 22.130 kT | heat = 82.088 kT | DeltaE = 104.217 timestep = 8.000 fs | nsteps = 8 | pseudowork = 31.477 kT | heat = 93.990 kT | DeltaE = 125.466 timestep = 8.000 fs | nsteps = 16 | pseudowork = 34.887 kT | heat = 74.329 kT | DeltaE = 109.215 timestep = 8.000 fs | nsteps = 32 | pseudowork = 49.292 kT | heat = 56.330 kT | DeltaE = 105.621 timestep = 8.000 fs | nsteps = 64 | pseudowork = 87.672 kT | heat = 99.527 kT | DeltaE = 187.199 timestep = 8.000 fs | nsteps = 128 | pseudowork = 152.672 kT | heat = 54.115 kT | DeltaE = 206.786 timestep = 8.000 fs | nsteps = 256 | pseudowork = 274.981 kT | heat = -156.237 kT | DeltaE = 118.742 timestep = 8.000 fs | nsteps = 512 | pseudowork = 527.689 kT | heat = -413.269 kT | DeltaE = 114.418 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1050.857 kT | heat = -953.307 kT | DeltaE = 97.549 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2018.380 kT | heat = -1839.851 kT | DeltaE = 178.529 timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.109 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 50.397 kT | heat = 39.696 kT | DeltaE = 90.092 timestep = 9.000 fs | nsteps = 2 | pseudowork = 37.930 kT | heat = 77.083 kT | DeltaE = 115.012 timestep = 9.000 fs | nsteps = 4 | pseudowork = 62.101 kT | heat = 71.469 kT | DeltaE = 133.569 timestep = 9.000 fs | nsteps = 8 | pseudowork = 85.219 kT | heat = 29.609 kT | DeltaE = 114.828 timestep = 9.000 fs | nsteps = 16 | pseudowork = 99.064 kT | heat = 65.707 kT | DeltaE = 164.771 timestep = 9.000 fs | nsteps = 32 | pseudowork = 151.322 kT | heat = 41.218 kT | DeltaE = 192.540 timestep = 9.000 fs | nsteps = 64 | pseudowork = 250.664 kT | heat = -62.016 kT | DeltaE = 188.648 timestep = 9.000 fs | nsteps = 128 | pseudowork = 420.373 kT | heat = -231.121 kT | DeltaE = 189.252 timestep = 9.000 fs | nsteps = 256 | pseudowork = 770.074 kT | heat = -657.295 kT | DeltaE = 112.780 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.371 s 243.108 s elapsed this iteration GHMC sample 1 / 1000 | accepted 9864 / 10000 (98.640 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.030 kT | heat = 8.670 kT | DeltaE = 8.700 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.055 kT | heat = 22.065 kT | DeltaE = 22.120 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.128 kT | heat = 31.295 kT | DeltaE = 31.424 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.292 kT | heat = 31.234 kT | DeltaE = 31.526 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.410 kT | heat = 21.581 kT | DeltaE = 21.992 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.581 kT | heat = 21.915 kT | DeltaE = 22.496 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.845 kT | heat = 29.733 kT | DeltaE = 30.579 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.008 kT | heat = 0.297 kT | DeltaE = 1.306 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.924 kT | heat = 39.964 kT | DeltaE = 40.890 timestep = 0.500 fs | nsteps = 512 | pseudowork = -0.409 kT | heat = 70.169 kT | DeltaE = 69.762 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 1.024 kT | heat = 21.682 kT | DeltaE = 22.706 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 6.840 kT | heat = -31.675 kT | DeltaE = -24.831 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 17.019 kT | heat = 18.909 kT | DeltaE = 35.931 20.138 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.004 kT | heat = 11.619 kT | DeltaE = 11.622 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.004 kT | heat = 21.415 kT | DeltaE = 21.419 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.000 kT | heat = 22.775 kT | DeltaE = 22.775 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.107 kT | heat = 21.262 kT | DeltaE = 21.368 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.144 kT | heat = 43.146 kT | DeltaE = 43.291 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.073 kT | heat = 120.743 kT | DeltaE = 120.814 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.128 kT | heat = 73.072 kT | DeltaE = 72.943 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.269 kT | heat = 1.445 kT | DeltaE = 1.713 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.762 kT | heat = -7.383 kT | DeltaE = -5.621 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.544 kT | heat = 37.629 kT | DeltaE = 40.172 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.354 kT | heat = -35.044 kT | DeltaE = -32.693 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.467 kT | heat = 100.261 kT | DeltaE = 102.723 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.522 kT | heat = -32.788 kT | DeltaE = -30.268 20.113 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.022 kT | heat = 5.995 kT | DeltaE = 5.973 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.045 kT | heat = 5.162 kT | DeltaE = 5.117 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.123 kT | heat = -27.491 kT | DeltaE = -27.614 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.104 kT | heat = 3.578 kT | DeltaE = 3.474 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.353 kT | heat = 42.226 kT | DeltaE = 42.578 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.177 kT | heat = 45.906 kT | DeltaE = 46.083 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.367 kT | heat = 6.834 kT | DeltaE = 7.202 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.206 kT | heat = -26.333 kT | DeltaE = -26.127 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.632 kT | heat = 19.701 kT | DeltaE = 20.333 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.911 kT | heat = -31.105 kT | DeltaE = -32.015 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.114 kT | heat = -7.145 kT | DeltaE = -8.255 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.533 kT | heat = 76.728 kT | DeltaE = 74.194 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 1.792 kT | heat = 68.088 kT | DeltaE = 69.878 20.564 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.134 kT | heat = -2.203 kT | DeltaE = -2.337 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.362 kT | heat = 18.732 kT | DeltaE = 18.371 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.725 kT | heat = -9.748 kT | DeltaE = -10.473 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.375 kT | heat = 0.583 kT | DeltaE = 0.208 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.475 kT | heat = -0.511 kT | DeltaE = -0.986 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.207 kT | heat = 22.894 kT | DeltaE = 22.687 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.876 kT | heat = 6.601 kT | DeltaE = 5.726 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.731 kT | heat = -32.698 kT | DeltaE = -33.429 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.616 kT | heat = 76.891 kT | DeltaE = 76.277 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.039 kT | heat = 100.525 kT | DeltaE = 99.488 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.327 kT | heat = 173.985 kT | DeltaE = 174.314 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 2.038 kT | heat = 98.863 kT | DeltaE = 100.906 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 0.206 kT | heat = 13.693 kT | DeltaE = 13.901 20.160 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.271 kT | heat = -1.866 kT | DeltaE = -2.137 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.461 kT | heat = -1.193 kT | DeltaE = -1.654 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.442 kT | heat = 26.120 kT | DeltaE = 25.677 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.150 kT | heat = 58.200 kT | DeltaE = 58.351 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.652 kT | heat = 2.267 kT | DeltaE = 1.615 timestep = 2.500 fs | nsteps = 32 | pseudowork = -1.103 kT | heat = -42.010 kT | DeltaE = -43.112 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.085 kT | heat = 56.591 kT | DeltaE = 55.506 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.334 kT | heat = 13.206 kT | DeltaE = 11.873 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.127 kT | heat = 41.461 kT | DeltaE = 40.335 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.624 kT | heat = 130.562 kT | DeltaE = 128.937 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.757 kT | heat = 101.707 kT | DeltaE = 99.948 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.827 kT | heat = 116.613 kT | DeltaE = 115.783 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -4.635 kT | heat = 66.079 kT | DeltaE = 61.440 20.090 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.262 kT | heat = 22.110 kT | DeltaE = 21.849 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.299 kT | heat = 22.068 kT | DeltaE = 21.769 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.084 kT | heat = 48.827 kT | DeltaE = 48.743 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.471 kT | heat = 38.410 kT | DeltaE = 38.881 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.017 kT | heat = 51.169 kT | DeltaE = 51.152 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.268 kT | heat = -23.205 kT | DeltaE = -22.937 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.943 kT | heat = 20.875 kT | DeltaE = 21.817 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.196 kT | heat = 4.097 kT | DeltaE = 5.295 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.083 kT | heat = 25.120 kT | DeltaE = 25.206 timestep = 3.000 fs | nsteps = 512 | pseudowork = -3.304 kT | heat = 51.449 kT | DeltaE = 48.146 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -1.862 kT | heat = 42.489 kT | DeltaE = 40.628 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -6.090 kT | heat = 78.347 kT | DeltaE = 72.263 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 2.478 kT | heat = -52.566 kT | DeltaE = -50.085 20.452 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.496 kT | heat = -2.265 kT | DeltaE = -2.762 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.816 kT | heat = 14.160 kT | DeltaE = 13.344 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.162 kT | heat = -23.691 kT | DeltaE = -24.853 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.529 kT | heat = 30.393 kT | DeltaE = 30.922 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.061 kT | heat = 45.693 kT | DeltaE = 45.633 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.268 kT | heat = 73.083 kT | DeltaE = 75.352 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.678 kT | heat = -4.512 kT | DeltaE = -3.833 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.482 kT | heat = 6.708 kT | DeltaE = 9.190 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.095 kT | heat = 90.510 kT | DeltaE = 91.604 timestep = 4.000 fs | nsteps = 512 | pseudowork = 10.585 kT | heat = 56.585 kT | DeltaE = 67.168 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 16.239 kT | heat = 105.205 kT | DeltaE = 121.445 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 26.355 kT | heat = 4.436 kT | DeltaE = 30.795 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 58.061 kT | heat = -10.550 kT | DeltaE = 47.518 20.129 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.507 kT | heat = 7.876 kT | DeltaE = 7.369 timestep = 5.000 fs | nsteps = 2 | pseudowork = -1.323 kT | heat = 25.782 kT | DeltaE = 24.458 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.525 kT | heat = 21.238 kT | DeltaE = 22.762 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.955 kT | heat = 3.541 kT | DeltaE = 4.496 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.652 kT | heat = 61.802 kT | DeltaE = 64.453 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.766 kT | heat = 98.169 kT | DeltaE = 101.934 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.001 kT | heat = 83.883 kT | DeltaE = 88.883 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.963 kT | heat = 133.964 kT | DeltaE = 140.926 timestep = 5.000 fs | nsteps = 256 | pseudowork = 8.816 kT | heat = 100.569 kT | DeltaE = 109.385 timestep = 5.000 fs | nsteps = 512 | pseudowork = 18.912 kT | heat = -0.580 kT | DeltaE = 18.331 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 49.976 kT | heat = 87.666 kT | DeltaE = 137.638 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 108.532 kT | heat = -109.562 kT | DeltaE = -1.030 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 196.432 kT | heat = -142.486 kT | DeltaE = 53.949 20.077 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.082 kT | heat = 19.283 kT | DeltaE = 19.365 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.873 kT | heat = 38.080 kT | DeltaE = 40.953 timestep = 6.000 fs | nsteps = 4 | pseudowork = 0.696 kT | heat = 44.977 kT | DeltaE = 45.674 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.243 kT | heat = 27.157 kT | DeltaE = 32.399 timestep = 6.000 fs | nsteps = 16 | pseudowork = 3.174 kT | heat = 31.261 kT | DeltaE = 34.435 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.182 kT | heat = -1.940 kT | DeltaE = 5.241 timestep = 6.000 fs | nsteps = 64 | pseudowork = 9.599 kT | heat = 19.711 kT | DeltaE = 29.309 timestep = 6.000 fs | nsteps = 128 | pseudowork = 24.770 kT | heat = 105.264 kT | DeltaE = 130.035 timestep = 6.000 fs | nsteps = 256 | pseudowork = 28.263 kT | heat = 112.644 kT | DeltaE = 140.909 timestep = 6.000 fs | nsteps = 512 | pseudowork = 58.259 kT | heat = 138.717 kT | DeltaE = 196.978 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 108.772 kT | heat = 39.315 kT | DeltaE = 148.090 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 237.915 kT | heat = -196.914 kT | DeltaE = 40.999 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 560.264 kT | heat = -369.058 kT | DeltaE = 191.209 20.358 s timestep = 7.000 fs | nsteps = 1 | pseudowork = -1.227 kT | heat = -27.922 kT | DeltaE = -29.150 timestep = 7.000 fs | nsteps = 2 | pseudowork = 6.528 kT | heat = 0.226 kT | DeltaE = 6.753 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.868 kT | heat = 85.371 kT | DeltaE = 98.239 timestep = 7.000 fs | nsteps = 8 | pseudowork = 19.471 kT | heat = 135.180 kT | DeltaE = 154.651 timestep = 7.000 fs | nsteps = 16 | pseudowork = 14.642 kT | heat = 52.922 kT | DeltaE = 67.565 timestep = 7.000 fs | nsteps = 32 | pseudowork = 20.328 kT | heat = 13.626 kT | DeltaE = 33.954 timestep = 7.000 fs | nsteps = 64 | pseudowork = 31.989 kT | heat = 53.103 kT | DeltaE = 85.092 timestep = 7.000 fs | nsteps = 128 | pseudowork = 44.222 kT | heat = 24.737 kT | DeltaE = 68.959 timestep = 7.000 fs | nsteps = 256 | pseudowork = 83.676 kT | heat = -35.633 kT | DeltaE = 48.042 timestep = 7.000 fs | nsteps = 512 | pseudowork = 182.218 kT | heat = 18.055 kT | DeltaE = 200.271 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 390.350 kT | heat = -294.268 kT | DeltaE = 96.082 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 814.778 kT | heat = -621.883 kT | DeltaE = 192.893 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1532.745 kT | heat = -1453.397 kT | DeltaE = 79.346 20.118 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 18.231 kT | heat = 65.969 kT | DeltaE = 84.200 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.019 kT | heat = 97.084 kT | DeltaE = 117.102 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.152 kT | heat = 71.253 kT | DeltaE = 94.406 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.090 kT | heat = 97.958 kT | DeltaE = 128.049 timestep = 8.000 fs | nsteps = 16 | pseudowork = 27.745 kT | heat = 62.546 kT | DeltaE = 90.290 timestep = 8.000 fs | nsteps = 32 | pseudowork = 44.809 kT | heat = 105.949 kT | DeltaE = 150.757 timestep = 8.000 fs | nsteps = 64 | pseudowork = 53.995 kT | heat = 40.805 kT | DeltaE = 94.799 timestep = 8.000 fs | nsteps = 128 | pseudowork = 119.513 kT | heat = -24.451 kT | DeltaE = 95.060 timestep = 8.000 fs | nsteps = 256 | pseudowork = 239.131 kT | heat = -87.840 kT | DeltaE = 151.290 timestep = 8.000 fs | nsteps = 512 | pseudowork = 441.047 kT | heat = -299.487 kT | DeltaE = 141.562 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 922.939 kT | heat = -790.709 kT | DeltaE = 132.231 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1890.236 kT | heat = -1714.320 kT | DeltaE = 175.919 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3947.012 kT | heat = -3630.200 kT | DeltaE = 316.804 20.066 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 23.963 kT | heat = 29.952 kT | DeltaE = 53.915 timestep = 9.000 fs | nsteps = 2 | pseudowork = 29.304 kT | heat = 92.402 kT | DeltaE = 121.705 timestep = 9.000 fs | nsteps = 4 | pseudowork = 31.502 kT | heat = 53.826 kT | DeltaE = 85.327 timestep = 9.000 fs | nsteps = 8 | pseudowork = 51.334 kT | heat = 115.925 kT | DeltaE = 167.260 timestep = 9.000 fs | nsteps = 16 | pseudowork = 81.060 kT | heat = 54.222 kT | DeltaE = 135.281 timestep = 9.000 fs | nsteps = 32 | pseudowork = 127.172 kT | heat = 16.083 kT | DeltaE = 143.254 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.403 s 242.931 s elapsed this iteration GHMC sample 2 / 1000 | accepted 9895 / 10000 (98.950 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.022 kT | heat = 6.724 kT | DeltaE = 6.747 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.049 kT | heat = 11.185 kT | DeltaE = 11.234 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.096 kT | heat = 8.174 kT | DeltaE = 8.271 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.268 kT | heat = 2.798 kT | DeltaE = 3.066 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.531 kT | heat = 32.121 kT | DeltaE = 32.652 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.497 kT | heat = 9.120 kT | DeltaE = 9.616 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.070 kT | heat = -18.183 kT | DeltaE = -18.254 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.040 kT | heat = 40.439 kT | DeltaE = 40.478 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.514 kT | heat = 60.664 kT | DeltaE = 62.175 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.805 kT | heat = 36.612 kT | DeltaE = 41.414 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.594 kT | heat = 38.343 kT | DeltaE = 46.934 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.772 kT | heat = -4.026 kT | DeltaE = 10.743 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 26.666 kT | heat = -54.971 kT | DeltaE = -28.307 20.101 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.009 kT | heat = 10.333 kT | DeltaE = 10.342 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.028 kT | heat = 21.640 kT | DeltaE = 21.668 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.117 kT | heat = -8.091 kT | DeltaE = -7.973 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.278 kT | heat = 5.613 kT | DeltaE = 5.890 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.398 kT | heat = 7.641 kT | DeltaE = 8.039 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.329 kT | heat = 23.149 kT | DeltaE = 23.477 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.423 kT | heat = -44.394 kT | DeltaE = -43.973 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.552 kT | heat = 50.022 kT | DeltaE = 50.574 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.084 kT | heat = 25.345 kT | DeltaE = 26.430 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.516 kT | heat = -73.795 kT | DeltaE = -72.279 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.400 kT | heat = 98.214 kT | DeltaE = 100.616 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.016 kT | heat = 16.315 kT | DeltaE = 19.332 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.555 kT | heat = 16.848 kT | DeltaE = 23.405 20.487 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.006 kT | heat = 20.512 kT | DeltaE = 20.518 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.019 kT | heat = 41.068 kT | DeltaE = 41.050 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.060 kT | heat = 15.120 kT | DeltaE = 15.060 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.193 kT | heat = 21.637 kT | DeltaE = 21.830 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.086 kT | heat = 7.661 kT | DeltaE = 7.747 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.341 kT | heat = -2.950 kT | DeltaE = -3.291 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.445 kT | heat = -8.158 kT | DeltaE = -8.604 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.383 kT | heat = 26.045 kT | DeltaE = 25.662 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.994 kT | heat = -51.497 kT | DeltaE = -52.491 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.635 kT | heat = -54.774 kT | DeltaE = -56.408 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.623 kT | heat = -12.409 kT | DeltaE = -14.031 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.897 kT | heat = -14.831 kT | DeltaE = -15.726 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.597 kT | heat = -79.037 kT | DeltaE = -81.637 20.113 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.018 kT | heat = 1.537 kT | DeltaE = 1.519 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.014 kT | heat = 19.035 kT | DeltaE = 19.049 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.115 kT | heat = 14.033 kT | DeltaE = 14.149 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.021 kT | heat = -1.170 kT | DeltaE = -1.149 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.057 kT | heat = -8.055 kT | DeltaE = -7.999 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.178 kT | heat = 54.872 kT | DeltaE = 55.050 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.057 kT | heat = 38.581 kT | DeltaE = 38.524 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.635 kT | heat = 49.737 kT | DeltaE = 48.102 timestep = 2.000 fs | nsteps = 256 | pseudowork = -2.175 kT | heat = 22.131 kT | DeltaE = 19.957 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.210 kT | heat = 1.315 kT | DeltaE = 1.106 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.620 kT | heat = 30.549 kT | DeltaE = 29.927 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.961 kT | heat = 51.344 kT | DeltaE = 50.379 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.753 kT | heat = 6.470 kT | DeltaE = 1.713 20.125 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.114 kT | heat = -4.292 kT | DeltaE = -4.406 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.240 kT | heat = -3.852 kT | DeltaE = -4.092 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.272 kT | heat = 34.741 kT | DeltaE = 34.469 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.040 kT | heat = 46.567 kT | DeltaE = 46.528 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.357 kT | heat = 10.946 kT | DeltaE = 10.589 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.223 kT | heat = 66.717 kT | DeltaE = 66.939 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.084 kT | heat = 25.570 kT | DeltaE = 25.653 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.071 kT | heat = 65.474 kT | DeltaE = 65.402 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.118 kT | heat = 70.624 kT | DeltaE = 70.505 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.380 kT | heat = -28.340 kT | DeltaE = -28.722 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -2.371 kT | heat = 25.298 kT | DeltaE = 22.926 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.332 kT | heat = 42.796 kT | DeltaE = 44.127 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.282 kT | heat = 49.461 kT | DeltaE = 50.738 20.467 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.143 kT | heat = -17.998 kT | DeltaE = -18.141 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.268 kT | heat = 10.085 kT | DeltaE = 9.816 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.291 kT | heat = 21.414 kT | DeltaE = 21.123 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.539 kT | heat = -24.947 kT | DeltaE = -25.487 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.032 kT | heat = 21.256 kT | DeltaE = 21.224 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.387 kT | heat = -51.520 kT | DeltaE = -51.907 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.391 kT | heat = 8.372 kT | DeltaE = 7.981 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.171 kT | heat = 4.240 kT | DeltaE = 4.069 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.810 kT | heat = -21.873 kT | DeltaE = -22.683 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.246 kT | heat = 16.523 kT | DeltaE = 18.768 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.892 kT | heat = 13.970 kT | DeltaE = 17.862 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.095 kT | heat = 28.125 kT | DeltaE = 33.219 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 5.962 kT | heat = 11.518 kT | DeltaE = 17.477 20.113 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.789 kT | heat = -30.413 kT | DeltaE = -31.202 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.611 kT | heat = -20.762 kT | DeltaE = -21.373 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.596 kT | heat = -13.595 kT | DeltaE = -14.192 timestep = 4.000 fs | nsteps = 8 | pseudowork = -1.707 kT | heat = -43.874 kT | DeltaE = -45.581 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.261 kT | heat = 15.926 kT | DeltaE = 15.665 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.584 kT | heat = 79.738 kT | DeltaE = 80.322 timestep = 4.000 fs | nsteps = 64 | pseudowork = -0.519 kT | heat = 34.507 kT | DeltaE = 33.988 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.684 kT | heat = 29.246 kT | DeltaE = 31.931 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.227 kT | heat = 15.276 kT | DeltaE = 17.504 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.758 kT | heat = 45.668 kT | DeltaE = 52.431 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 8.718 kT | heat = 19.357 kT | DeltaE = 28.078 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 28.934 kT | heat = -9.964 kT | DeltaE = 18.973 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 44.887 kT | heat = -40.178 kT | DeltaE = 4.711 20.117 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.231 kT | heat = -33.387 kT | DeltaE = -33.618 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.195 kT | heat = -19.878 kT | DeltaE = -20.073 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.713 kT | heat = -43.717 kT | DeltaE = -44.429 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.419 kT | heat = 83.056 kT | DeltaE = 87.475 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.483 kT | heat = 60.124 kT | DeltaE = 65.608 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.126 kT | heat = 33.931 kT | DeltaE = 38.057 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.284 kT | heat = 25.051 kT | DeltaE = 29.335 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.167 kT | heat = 80.768 kT | DeltaE = 88.934 timestep = 5.000 fs | nsteps = 256 | pseudowork = 8.895 kT | heat = 11.075 kT | DeltaE = 19.969 timestep = 5.000 fs | nsteps = 512 | pseudowork = 18.123 kT | heat = 30.820 kT | DeltaE = 48.937 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 36.620 kT | heat = 64.153 kT | DeltaE = 100.767 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 85.324 kT | heat = 46.672 kT | DeltaE = 131.989 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 156.414 kT | heat = -217.693 kT | DeltaE = -61.285 20.470 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.850 kT | heat = 1.862 kT | DeltaE = 7.712 timestep = 6.000 fs | nsteps = 2 | pseudowork = 10.205 kT | heat = 78.438 kT | DeltaE = 88.643 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.722 kT | heat = 29.357 kT | DeltaE = 32.078 timestep = 6.000 fs | nsteps = 8 | pseudowork = 1.873 kT | heat = 5.184 kT | DeltaE = 7.057 timestep = 6.000 fs | nsteps = 16 | pseudowork = 0.124 kT | heat = -16.733 kT | DeltaE = -16.609 timestep = 6.000 fs | nsteps = 32 | pseudowork = 3.205 kT | heat = 104.389 kT | DeltaE = 107.595 timestep = 6.000 fs | nsteps = 64 | pseudowork = 9.695 kT | heat = 81.184 kT | DeltaE = 90.879 timestep = 6.000 fs | nsteps = 128 | pseudowork = 10.214 kT | heat = 30.298 kT | DeltaE = 40.513 timestep = 6.000 fs | nsteps = 256 | pseudowork = 36.561 kT | heat = -98.153 kT | DeltaE = -61.591 timestep = 6.000 fs | nsteps = 512 | pseudowork = 77.307 kT | heat = -27.549 kT | DeltaE = 49.758 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 156.541 kT | heat = -36.191 kT | DeltaE = 120.352 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 310.547 kT | heat = -264.623 kT | DeltaE = 45.924 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 561.144 kT | heat = -576.043 kT | DeltaE = -14.897 20.123 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.410 kT | heat = 23.203 kT | DeltaE = 29.613 timestep = 7.000 fs | nsteps = 2 | pseudowork = 2.926 kT | heat = 11.943 kT | DeltaE = 14.869 timestep = 7.000 fs | nsteps = 4 | pseudowork = 6.335 kT | heat = 26.455 kT | DeltaE = 32.790 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.813 kT | heat = 73.753 kT | DeltaE = 87.567 timestep = 7.000 fs | nsteps = 16 | pseudowork = 17.914 kT | heat = 115.176 kT | DeltaE = 133.090 timestep = 7.000 fs | nsteps = 32 | pseudowork = 16.592 kT | heat = 121.925 kT | DeltaE = 138.517 timestep = 7.000 fs | nsteps = 64 | pseudowork = 30.968 kT | heat = 114.311 kT | DeltaE = 145.281 timestep = 7.000 fs | nsteps = 128 | pseudowork = 52.545 kT | heat = 44.399 kT | DeltaE = 96.946 timestep = 7.000 fs | nsteps = 256 | pseudowork = 102.066 kT | heat = 26.001 kT | DeltaE = 128.069 timestep = 7.000 fs | nsteps = 512 | pseudowork = 182.119 kT | heat = -218.123 kT | DeltaE = -36.002 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 379.364 kT | heat = -261.675 kT | DeltaE = 117.691 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 695.080 kT | heat = -673.469 kT | DeltaE = 21.617 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1436.579 kT | heat = -1325.126 kT | DeltaE = 111.458 20.118 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 15.923 kT | heat = 5.210 kT | DeltaE = 21.133 timestep = 8.000 fs | nsteps = 2 | pseudowork = 19.550 kT | heat = 18.047 kT | DeltaE = 37.597 timestep = 8.000 fs | nsteps = 4 | pseudowork = 20.664 kT | heat = 65.918 kT | DeltaE = 86.582 timestep = 8.000 fs | nsteps = 8 | pseudowork = 26.872 kT | heat = 40.601 kT | DeltaE = 67.472 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.203 kT | heat = 132.608 kT | DeltaE = 170.811 timestep = 8.000 fs | nsteps = 32 | pseudowork = 45.461 kT | heat = 124.031 kT | DeltaE = 169.492 timestep = 8.000 fs | nsteps = 64 | pseudowork = 76.607 kT | heat = 35.698 kT | DeltaE = 112.305 timestep = 8.000 fs | nsteps = 128 | pseudowork = 180.362 kT | heat = -47.575 kT | DeltaE = 132.785 timestep = 8.000 fs | nsteps = 256 | pseudowork = 299.987 kT | heat = -223.870 kT | DeltaE = 76.114 timestep = 8.000 fs | nsteps = 512 | pseudowork = 554.177 kT | heat = -449.656 kT | DeltaE = 104.519 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1078.213 kT | heat = -838.987 kT | DeltaE = 239.221 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2044.061 kT | heat = -1934.901 kT | DeltaE = 109.158 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4168.687 kT | heat = -3987.352 kT | DeltaE = 181.343 20.480 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 61.101 kT | heat = 56.528 kT | DeltaE = 117.628 timestep = 9.000 fs | nsteps = 2 | pseudowork = 26.402 kT | heat = 34.361 kT | DeltaE = 60.763 timestep = 9.000 fs | nsteps = 4 | pseudowork = 51.436 kT | heat = 102.301 kT | DeltaE = 153.737 timestep = 9.000 fs | nsteps = 8 | pseudowork = 61.392 kT | heat = 69.565 kT | DeltaE = 130.957 timestep = 9.000 fs | nsteps = 16 | pseudowork = 91.066 kT | heat = 124.635 kT | DeltaE = 215.701 timestep = 9.000 fs | nsteps = 32 | pseudowork = 125.843 kT | heat = 120.624 kT | DeltaE = 246.467 timestep = 9.000 fs | nsteps = 64 | pseudowork = 217.768 kT | heat = -36.763 kT | DeltaE = 181.006 timestep = 9.000 fs | nsteps = 128 | pseudowork = 391.967 kT | heat = -227.538 kT | DeltaE = 164.430 timestep = 9.000 fs | nsteps = 256 | pseudowork = 790.037 kT | heat = -605.488 kT | DeltaE = 184.553 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.036 s 243.002 s elapsed this iteration GHMC sample 3 / 1000 | accepted 9885 / 10000 (98.850 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.009 kT | heat = 4.371 kT | DeltaE = 4.363 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.002 kT | heat = 10.051 kT | DeltaE = 10.054 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.033 kT | heat = -1.287 kT | DeltaE = -1.255 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.063 kT | heat = -11.408 kT | DeltaE = -11.471 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.022 kT | heat = -28.669 kT | DeltaE = -28.648 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.499 kT | heat = -24.973 kT | DeltaE = -24.474 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.872 kT | heat = -12.860 kT | DeltaE = -11.988 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.714 kT | heat = -5.591 kT | DeltaE = -3.877 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.597 kT | heat = -55.511 kT | DeltaE = -52.913 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.201 kT | heat = -51.104 kT | DeltaE = -48.903 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.325 kT | heat = -26.945 kT | DeltaE = -19.619 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 12.892 kT | heat = -9.132 kT | DeltaE = 3.765 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 29.944 kT | heat = -52.724 kT | DeltaE = -22.776 20.035 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.005 kT | heat = -2.728 kT | DeltaE = -2.733 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.010 kT | heat = -22.862 kT | DeltaE = -22.871 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.057 kT | heat = 1.957 kT | DeltaE = 1.900 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.126 kT | heat = -11.901 kT | DeltaE = -12.027 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.288 kT | heat = -21.583 kT | DeltaE = -21.871 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.129 kT | heat = -39.524 kT | DeltaE = -39.652 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.194 kT | heat = -50.762 kT | DeltaE = -50.956 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.255 kT | heat = -10.936 kT | DeltaE = -11.188 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.356 kT | heat = -5.111 kT | DeltaE = -5.467 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.751 kT | heat = -49.092 kT | DeltaE = -48.341 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.678 kT | heat = 5.354 kT | DeltaE = 9.033 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.956 kT | heat = -63.613 kT | DeltaE = -60.656 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 8.278 kT | heat = -14.966 kT | DeltaE = -6.690 20.458 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.023 kT | heat = -19.284 kT | DeltaE = -19.307 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.033 kT | heat = 9.823 kT | DeltaE = 9.790 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.068 kT | heat = 33.536 kT | DeltaE = 33.604 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.289 kT | heat = 17.421 kT | DeltaE = 17.710 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.199 kT | heat = -34.760 kT | DeltaE = -34.561 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.054 kT | heat = -24.796 kT | DeltaE = -24.848 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.168 kT | heat = 20.879 kT | DeltaE = 21.047 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.679 kT | heat = -2.563 kT | DeltaE = -1.884 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.108 kT | heat = -81.755 kT | DeltaE = -81.862 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.479 kT | heat = -5.004 kT | DeltaE = -4.519 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.649 kT | heat = -2.145 kT | DeltaE = -2.791 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.264 kT | heat = -70.021 kT | DeltaE = -72.276 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -6.176 kT | heat = -29.410 kT | DeltaE = -35.584 20.125 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.035 kT | heat = -5.951 kT | DeltaE = -5.987 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.065 kT | heat = -1.593 kT | DeltaE = -1.658 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.026 kT | heat = 3.788 kT | DeltaE = 3.762 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.028 kT | heat = -6.345 kT | DeltaE = -6.373 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.024 kT | heat = 10.838 kT | DeltaE = 10.813 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.178 kT | heat = 7.391 kT | DeltaE = 7.569 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.020 kT | heat = -9.690 kT | DeltaE = -9.710 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.119 kT | heat = -20.078 kT | DeltaE = -20.196 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.313 kT | heat = -77.007 kT | DeltaE = -77.321 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.081 kT | heat = -29.338 kT | DeltaE = -29.254 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.035 kT | heat = -55.688 kT | DeltaE = -56.719 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.333 kT | heat = 34.702 kT | DeltaE = 32.368 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -6.354 kT | heat = -78.032 kT | DeltaE = -84.380 20.081 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.077 kT | heat = -13.871 kT | DeltaE = -13.948 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.202 kT | heat = 14.494 kT | DeltaE = 14.292 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.099 kT | heat = -25.870 kT | DeltaE = -25.969 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.022 kT | heat = 4.003 kT | DeltaE = 3.981 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.238 kT | heat = 20.183 kT | DeltaE = 20.421 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.121 kT | heat = -55.770 kT | DeltaE = -55.648 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.988 kT | heat = -26.642 kT | DeltaE = -27.630 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.798 kT | heat = -26.854 kT | DeltaE = -27.651 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.659 kT | heat = 18.619 kT | DeltaE = 17.960 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.992 kT | heat = -42.013 kT | DeltaE = -43.005 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 2.322 kT | heat = -20.058 kT | DeltaE = -17.736 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 4.078 kT | heat = 73.724 kT | DeltaE = 77.799 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.137 kT | heat = -27.167 kT | DeltaE = -29.312 20.450 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.091 kT | heat = -0.416 kT | DeltaE = -0.326 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.590 kT | heat = -3.945 kT | DeltaE = -3.355 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.584 kT | heat = 14.545 kT | DeltaE = 16.129 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.261 kT | heat = -9.273 kT | DeltaE = -9.012 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.240 kT | heat = -6.626 kT | DeltaE = -5.387 timestep = 3.000 fs | nsteps = 32 | pseudowork = 3.436 kT | heat = -2.069 kT | DeltaE = 1.367 timestep = 3.000 fs | nsteps = 64 | pseudowork = 2.846 kT | heat = 28.636 kT | DeltaE = 31.482 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.024 kT | heat = -25.912 kT | DeltaE = -23.888 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.414 kT | heat = -11.376 kT | DeltaE = -9.963 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.535 kT | heat = -53.115 kT | DeltaE = -50.580 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.180 kT | heat = 16.135 kT | DeltaE = 19.314 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 10.473 kT | heat = -30.419 kT | DeltaE = -19.946 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 4.521 kT | heat = -58.934 kT | DeltaE = -54.404 20.153 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.012 kT | heat = 43.629 kT | DeltaE = 44.641 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.747 kT | heat = 16.555 kT | DeltaE = 19.302 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.520 kT | heat = 10.813 kT | DeltaE = 12.334 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.218 kT | heat = 12.425 kT | DeltaE = 14.644 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.007 kT | heat = -63.943 kT | DeltaE = -62.935 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.737 kT | heat = -57.910 kT | DeltaE = -56.174 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.154 kT | heat = 10.419 kT | DeltaE = 13.573 timestep = 4.000 fs | nsteps = 128 | pseudowork = 6.847 kT | heat = 1.717 kT | DeltaE = 8.564 timestep = 4.000 fs | nsteps = 256 | pseudowork = 10.725 kT | heat = 49.559 kT | DeltaE = 60.284 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.031 kT | heat = -28.028 kT | DeltaE = -19.997 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.946 kT | heat = 27.503 kT | DeltaE = 40.447 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 25.915 kT | heat = 9.658 kT | DeltaE = 35.577 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 60.984 kT | heat = -109.336 kT | DeltaE = -48.347 20.099 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.009 kT | heat = -37.640 kT | DeltaE = -36.631 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.213 kT | heat = -32.078 kT | DeltaE = -28.865 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.656 kT | heat = -26.488 kT | DeltaE = -24.833 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.007 kT | heat = -27.800 kT | DeltaE = -25.793 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.027 kT | heat = 10.343 kT | DeltaE = 15.370 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.903 kT | heat = 9.315 kT | DeltaE = 14.218 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.686 kT | heat = 15.361 kT | DeltaE = 23.047 timestep = 5.000 fs | nsteps = 128 | pseudowork = 12.246 kT | heat = 51.396 kT | DeltaE = 63.643 timestep = 5.000 fs | nsteps = 256 | pseudowork = 18.302 kT | heat = -39.110 kT | DeltaE = -20.805 timestep = 5.000 fs | nsteps = 512 | pseudowork = 35.934 kT | heat = -2.554 kT | DeltaE = 33.383 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 54.228 kT | heat = -34.708 kT | DeltaE = 19.523 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 114.147 kT | heat = -136.086 kT | DeltaE = -21.932 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 215.467 kT | heat = -298.226 kT | DeltaE = -82.750 20.439 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 6.354 kT | heat = -4.652 kT | DeltaE = 1.701 timestep = 6.000 fs | nsteps = 2 | pseudowork = 8.779 kT | heat = 4.503 kT | DeltaE = 13.282 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.144 kT | heat = 6.173 kT | DeltaE = 8.316 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.276 kT | heat = 14.334 kT | DeltaE = 24.611 timestep = 6.000 fs | nsteps = 16 | pseudowork = 7.487 kT | heat = -63.692 kT | DeltaE = -56.204 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.356 kT | heat = -8.329 kT | DeltaE = 5.028 timestep = 6.000 fs | nsteps = 64 | pseudowork = 18.943 kT | heat = -49.125 kT | DeltaE = -30.182 timestep = 6.000 fs | nsteps = 128 | pseudowork = 35.128 kT | heat = -37.458 kT | DeltaE = -2.329 timestep = 6.000 fs | nsteps = 256 | pseudowork = 49.251 kT | heat = -12.858 kT | DeltaE = 36.394 timestep = 6.000 fs | nsteps = 512 | pseudowork = 88.201 kT | heat = -53.507 kT | DeltaE = 34.695 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 149.654 kT | heat = -187.704 kT | DeltaE = -38.048 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 275.002 kT | heat = -242.455 kT | DeltaE = 32.551 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 524.373 kT | heat = -536.466 kT | DeltaE = -12.083 20.147 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 13.786 kT | heat = -12.639 kT | DeltaE = 1.147 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.462 kT | heat = -1.670 kT | DeltaE = 10.792 timestep = 7.000 fs | nsteps = 4 | pseudowork = 16.263 kT | heat = 50.906 kT | DeltaE = 67.169 timestep = 7.000 fs | nsteps = 8 | pseudowork = 20.957 kT | heat = 7.060 kT | DeltaE = 28.017 timestep = 7.000 fs | nsteps = 16 | pseudowork = 24.275 kT | heat = 49.015 kT | DeltaE = 73.289 timestep = 7.000 fs | nsteps = 32 | pseudowork = 26.945 kT | heat = -3.898 kT | DeltaE = 23.046 timestep = 7.000 fs | nsteps = 64 | pseudowork = 40.858 kT | heat = 25.401 kT | DeltaE = 66.259 timestep = 7.000 fs | nsteps = 128 | pseudowork = 63.710 kT | heat = -39.340 kT | DeltaE = 24.369 timestep = 7.000 fs | nsteps = 256 | pseudowork = 115.999 kT | heat = -120.414 kT | DeltaE = -4.415 timestep = 7.000 fs | nsteps = 512 | pseudowork = 206.317 kT | heat = -167.426 kT | DeltaE = 38.891 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 423.029 kT | heat = -380.975 kT | DeltaE = 42.055 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 732.567 kT | heat = -728.763 kT | DeltaE = 3.808 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1459.945 kT | heat = -1381.858 kT | DeltaE = 78.095 20.088 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 28.224 kT | heat = 11.334 kT | DeltaE = 39.559 timestep = 8.000 fs | nsteps = 2 | pseudowork = 19.040 kT | heat = 13.882 kT | DeltaE = 32.923 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.460 kT | heat = 17.320 kT | DeltaE = 40.780 timestep = 8.000 fs | nsteps = 8 | pseudowork = 41.729 kT | heat = 61.121 kT | DeltaE = 102.850 timestep = 8.000 fs | nsteps = 16 | pseudowork = 55.135 kT | heat = 21.034 kT | DeltaE = 76.170 timestep = 8.000 fs | nsteps = 32 | pseudowork = 65.051 kT | heat = 98.933 kT | DeltaE = 163.984 timestep = 8.000 fs | nsteps = 64 | pseudowork = 83.964 kT | heat = -40.108 kT | DeltaE = 43.857 timestep = 8.000 fs | nsteps = 128 | pseudowork = 149.979 kT | heat = -108.647 kT | DeltaE = 41.332 timestep = 8.000 fs | nsteps = 256 | pseudowork = 334.779 kT | heat = -248.220 kT | DeltaE = 86.559 timestep = 8.000 fs | nsteps = 512 | pseudowork = 568.647 kT | heat = -512.764 kT | DeltaE = 55.879 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1077.676 kT | heat = -911.484 kT | DeltaE = 166.188 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2124.495 kT | heat = -2003.319 kT | DeltaE = 121.171 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4186.172 kT | heat = -4081.069 kT | DeltaE = 105.099 20.450 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 58.363 kT | heat = 2.835 kT | DeltaE = 61.198 timestep = 9.000 fs | nsteps = 2 | pseudowork = 36.261 kT | heat = 8.695 kT | DeltaE = 44.956 timestep = 9.000 fs | nsteps = 4 | pseudowork = 39.413 kT | heat = 10.865 kT | DeltaE = 50.278 timestep = 9.000 fs | nsteps = 8 | pseudowork = 68.843 kT | heat = 75.012 kT | DeltaE = 143.855 timestep = 9.000 fs | nsteps = 16 | pseudowork = 100.917 kT | heat = 58.199 kT | DeltaE = 159.116 timestep = 9.000 fs | nsteps = 32 | pseudowork = 155.407 kT | heat = -9.526 kT | DeltaE = 145.881 timestep = 9.000 fs | nsteps = 64 | pseudowork = 257.928 kT | heat = -142.811 kT | DeltaE = 115.116 timestep = 9.000 fs | nsteps = 128 | pseudowork = 409.103 kT | heat = -222.131 kT | DeltaE = 186.971 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.088 s 242.869 s elapsed this iteration GHMC sample 4 / 1000 | accepted 9865 / 10000 (98.650 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.006 kT | heat = -0.356 kT | DeltaE = -0.351 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.011 kT | heat = 2.652 kT | DeltaE = 2.663 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.001 kT | heat = 0.907 kT | DeltaE = 0.907 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.028 kT | heat = 26.863 kT | DeltaE = 26.891 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.099 kT | heat = 31.253 kT | DeltaE = 31.353 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.560 kT | heat = 34.220 kT | DeltaE = 34.782 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.666 kT | heat = 80.013 kT | DeltaE = 81.682 timestep = 0.500 fs | nsteps = 128 | pseudowork = 2.619 kT | heat = 38.575 kT | DeltaE = 41.198 timestep = 0.500 fs | nsteps = 256 | pseudowork = 5.140 kT | heat = 97.352 kT | DeltaE = 102.496 timestep = 0.500 fs | nsteps = 512 | pseudowork = 8.572 kT | heat = 60.224 kT | DeltaE = 68.799 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 10.435 kT | heat = 54.289 kT | DeltaE = 64.729 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 18.774 kT | heat = 53.725 kT | DeltaE = 72.501 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 33.765 kT | heat = 33.114 kT | DeltaE = 66.891 20.086 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.032 kT | heat = 8.486 kT | DeltaE = 8.518 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.045 kT | heat = 29.974 kT | DeltaE = 30.018 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.114 kT | heat = 21.032 kT | DeltaE = 21.146 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.100 kT | heat = 32.575 kT | DeltaE = 32.674 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.208 kT | heat = 61.590 kT | DeltaE = 61.382 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.145 kT | heat = 16.714 kT | DeltaE = 16.568 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.228 kT | heat = 24.742 kT | DeltaE = 24.969 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.053 kT | heat = 69.593 kT | DeltaE = 69.646 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.700 kT | heat = 70.851 kT | DeltaE = 71.552 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.898 kT | heat = 42.329 kT | DeltaE = 43.229 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.541 kT | heat = -16.265 kT | DeltaE = -12.725 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.590 kT | heat = 51.036 kT | DeltaE = 56.630 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.816 kT | heat = -29.823 kT | DeltaE = -26.014 20.082 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.078 kT | heat = -10.888 kT | DeltaE = -10.810 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.146 kT | heat = 2.242 kT | DeltaE = 2.387 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.115 kT | heat = 36.106 kT | DeltaE = 36.221 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.060 kT | heat = 43.706 kT | DeltaE = 43.647 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.111 kT | heat = 82.227 kT | DeltaE = 82.117 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.255 kT | heat = 87.486 kT | DeltaE = 87.232 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.377 kT | heat = 81.348 kT | DeltaE = 80.972 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.182 kT | heat = -20.013 kT | DeltaE = -21.195 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.253 kT | heat = 4.176 kT | DeltaE = 2.924 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.556 kT | heat = 51.419 kT | DeltaE = 49.865 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -3.515 kT | heat = 42.325 kT | DeltaE = 38.809 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.774 kT | heat = 69.354 kT | DeltaE = 65.580 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -5.920 kT | heat = 95.756 kT | DeltaE = 89.839 20.080 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.189 kT | heat = 25.864 kT | DeltaE = 26.053 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.345 kT | heat = 19.926 kT | DeltaE = 20.271 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.538 kT | heat = 71.040 kT | DeltaE = 71.579 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.356 kT | heat = 26.803 kT | DeltaE = 27.159 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.619 kT | heat = 23.203 kT | DeltaE = 23.822 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.642 kT | heat = 78.777 kT | DeltaE = 79.420 timestep = 2.000 fs | nsteps = 64 | pseudowork = 1.354 kT | heat = 105.437 kT | DeltaE = 106.792 timestep = 2.000 fs | nsteps = 128 | pseudowork = 1.075 kT | heat = 43.653 kT | DeltaE = 44.728 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.412 kT | heat = -10.834 kT | DeltaE = -9.422 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.120 kT | heat = 13.052 kT | DeltaE = 14.173 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.361 kT | heat = 10.985 kT | DeltaE = 11.345 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.643 kT | heat = 65.939 kT | DeltaE = 65.295 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.880 kT | heat = 42.072 kT | DeltaE = 39.189 20.445 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.409 kT | heat = 8.732 kT | DeltaE = 9.141 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.742 kT | heat = 12.139 kT | DeltaE = 12.881 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.941 kT | heat = 47.965 kT | DeltaE = 48.906 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.404 kT | heat = 27.230 kT | DeltaE = 27.634 timestep = 2.500 fs | nsteps = 16 | pseudowork = 1.099 kT | heat = 59.145 kT | DeltaE = 60.244 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.380 kT | heat = 57.816 kT | DeltaE = 59.196 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.668 kT | heat = 77.813 kT | DeltaE = 78.481 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.626 kT | heat = 46.196 kT | DeltaE = 46.823 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.055 kT | heat = 99.415 kT | DeltaE = 99.361 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.693 kT | heat = 28.092 kT | DeltaE = 26.402 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.460 kT | heat = 37.934 kT | DeltaE = 38.398 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -3.724 kT | heat = -0.199 kT | DeltaE = -3.919 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.310 kT | heat = 134.126 kT | DeltaE = 131.820 20.082 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.557 kT | heat = 10.294 kT | DeltaE = 10.851 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.211 kT | heat = 39.628 kT | DeltaE = 40.839 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.955 kT | heat = 43.780 kT | DeltaE = 44.735 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.638 kT | heat = 32.896 kT | DeltaE = 33.534 timestep = 3.000 fs | nsteps = 16 | pseudowork = 2.521 kT | heat = 79.442 kT | DeltaE = 81.963 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.951 kT | heat = 27.162 kT | DeltaE = 28.113 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.666 kT | heat = -11.710 kT | DeltaE = -11.045 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.072 kT | heat = 36.267 kT | DeltaE = 37.338 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.149 kT | heat = 63.576 kT | DeltaE = 64.723 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.306 kT | heat = 61.789 kT | DeltaE = 64.095 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.441 kT | heat = 23.421 kT | DeltaE = 22.983 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -1.725 kT | heat = 72.237 kT | DeltaE = 70.516 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -3.509 kT | heat = 63.686 kT | DeltaE = 60.182 20.080 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.555 kT | heat = 6.788 kT | DeltaE = 8.343 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.806 kT | heat = 37.840 kT | DeltaE = 40.646 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.807 kT | heat = 51.664 kT | DeltaE = 53.472 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.432 kT | heat = -0.534 kT | DeltaE = 0.898 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.415 kT | heat = 55.281 kT | DeltaE = 57.696 timestep = 4.000 fs | nsteps = 32 | pseudowork = 4.285 kT | heat = 69.037 kT | DeltaE = 73.323 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.536 kT | heat = 53.106 kT | DeltaE = 55.643 timestep = 4.000 fs | nsteps = 128 | pseudowork = 6.514 kT | heat = 91.022 kT | DeltaE = 97.537 timestep = 4.000 fs | nsteps = 256 | pseudowork = 7.686 kT | heat = 81.180 kT | DeltaE = 88.867 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.226 kT | heat = 6.320 kT | DeltaE = 17.548 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 11.800 kT | heat = 54.007 kT | DeltaE = 65.807 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 14.932 kT | heat = 25.987 kT | DeltaE = 40.915 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 28.135 kT | heat = 62.070 kT | DeltaE = 90.211 20.429 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 5.336 kT | heat = 24.686 kT | DeltaE = 30.022 timestep = 5.000 fs | nsteps = 2 | pseudowork = 7.680 kT | heat = 84.592 kT | DeltaE = 92.272 timestep = 5.000 fs | nsteps = 4 | pseudowork = 6.171 kT | heat = 116.281 kT | DeltaE = 122.452 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.945 kT | heat = 89.552 kT | DeltaE = 95.496 timestep = 5.000 fs | nsteps = 16 | pseudowork = 6.245 kT | heat = 84.099 kT | DeltaE = 90.343 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.122 kT | heat = 65.015 kT | DeltaE = 69.138 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.081 kT | heat = 63.812 kT | DeltaE = 69.893 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.069 kT | heat = 71.643 kT | DeltaE = 77.711 timestep = 5.000 fs | nsteps = 256 | pseudowork = 20.368 kT | heat = 80.986 kT | DeltaE = 101.355 timestep = 5.000 fs | nsteps = 512 | pseudowork = 29.322 kT | heat = 17.158 kT | DeltaE = 46.481 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 48.987 kT | heat = -9.075 kT | DeltaE = 39.916 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 98.905 kT | heat = -83.042 kT | DeltaE = 15.867 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 178.142 kT | heat = -65.428 kT | DeltaE = 112.723 20.075 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 10.140 kT | heat = 60.977 kT | DeltaE = 71.118 timestep = 6.000 fs | nsteps = 2 | pseudowork = 13.390 kT | heat = 102.918 kT | DeltaE = 116.309 timestep = 6.000 fs | nsteps = 4 | pseudowork = 11.151 kT | heat = 81.100 kT | DeltaE = 92.251 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.839 kT | heat = 120.235 kT | DeltaE = 131.075 timestep = 6.000 fs | nsteps = 16 | pseudowork = 12.954 kT | heat = 123.265 kT | DeltaE = 136.219 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.045 kT | heat = 116.022 kT | DeltaE = 127.067 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.069 kT | heat = 62.854 kT | DeltaE = 79.924 timestep = 6.000 fs | nsteps = 128 | pseudowork = 24.803 kT | heat = 72.260 kT | DeltaE = 97.064 timestep = 6.000 fs | nsteps = 256 | pseudowork = 49.201 kT | heat = 2.490 kT | DeltaE = 51.691 timestep = 6.000 fs | nsteps = 512 | pseudowork = 90.305 kT | heat = -16.590 kT | DeltaE = 73.715 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 139.728 kT | heat = -79.235 kT | DeltaE = 60.495 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 292.905 kT | heat = -177.306 kT | DeltaE = 115.596 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 568.380 kT | heat = -469.549 kT | DeltaE = 98.829 20.076 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 16.329 kT | heat = 32.867 kT | DeltaE = 49.195 timestep = 7.000 fs | nsteps = 2 | pseudowork = 13.204 kT | heat = 71.732 kT | DeltaE = 84.935 timestep = 7.000 fs | nsteps = 4 | pseudowork = 23.213 kT | heat = 96.834 kT | DeltaE = 120.047 timestep = 7.000 fs | nsteps = 8 | pseudowork = 25.175 kT | heat = 103.354 kT | DeltaE = 128.529 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.559 kT | heat = 124.045 kT | DeltaE = 142.603 timestep = 7.000 fs | nsteps = 32 | pseudowork = 28.507 kT | heat = 59.850 kT | DeltaE = 88.357 timestep = 7.000 fs | nsteps = 64 | pseudowork = 40.110 kT | heat = 112.201 kT | DeltaE = 152.311 timestep = 7.000 fs | nsteps = 128 | pseudowork = 57.532 kT | heat = -15.741 kT | DeltaE = 41.790 timestep = 7.000 fs | nsteps = 256 | pseudowork = 92.670 kT | heat = -26.269 kT | DeltaE = 66.400 timestep = 7.000 fs | nsteps = 512 | pseudowork = 202.178 kT | heat = -70.692 kT | DeltaE = 131.485 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 363.719 kT | heat = -189.607 kT | DeltaE = 174.113 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 741.001 kT | heat = -704.062 kT | DeltaE = 36.938 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1517.210 kT | heat = -1318.889 kT | DeltaE = 198.326 20.435 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 22.375 kT | heat = 36.485 kT | DeltaE = 58.859 timestep = 8.000 fs | nsteps = 2 | pseudowork = 27.519 kT | heat = 81.105 kT | DeltaE = 108.624 timestep = 8.000 fs | nsteps = 4 | pseudowork = 29.617 kT | heat = 109.104 kT | DeltaE = 138.720 timestep = 8.000 fs | nsteps = 8 | pseudowork = 28.702 kT | heat = 173.634 kT | DeltaE = 202.336 timestep = 8.000 fs | nsteps = 16 | pseudowork = 36.860 kT | heat = 70.809 kT | DeltaE = 107.669 timestep = 8.000 fs | nsteps = 32 | pseudowork = 66.635 kT | heat = 89.964 kT | DeltaE = 156.599 timestep = 8.000 fs | nsteps = 64 | pseudowork = 96.863 kT | heat = 91.477 kT | DeltaE = 188.340 timestep = 8.000 fs | nsteps = 128 | pseudowork = 175.694 kT | heat = -41.370 kT | DeltaE = 134.324 timestep = 8.000 fs | nsteps = 256 | pseudowork = 297.049 kT | heat = -51.127 kT | DeltaE = 245.921 timestep = 8.000 fs | nsteps = 512 | pseudowork = 520.287 kT | heat = -381.853 kT | DeltaE = 138.435 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 994.654 kT | heat = -769.379 kT | DeltaE = 225.275 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2021.287 kT | heat = -1851.519 kT | DeltaE = 169.766 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3940.381 kT | heat = -3823.671 kT | DeltaE = 116.709 20.158 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 48.047 kT | heat = 58.325 kT | DeltaE = 106.373 timestep = 9.000 fs | nsteps = 2 | pseudowork = 46.772 kT | heat = 120.780 kT | DeltaE = 167.553 timestep = 9.000 fs | nsteps = 4 | pseudowork = 64.992 kT | heat = 95.650 kT | DeltaE = 160.642 timestep = 9.000 fs | nsteps = 8 | pseudowork = 103.143 kT | heat = 225.780 kT | DeltaE = 328.923 timestep = 9.000 fs | nsteps = 16 | pseudowork = 104.570 kT | heat = 25.491 kT | DeltaE = 130.061 timestep = 9.000 fs | nsteps = 32 | pseudowork = 137.825 kT | heat = 76.476 kT | DeltaE = 214.302 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.024 s 242.765 s elapsed this iteration GHMC sample 5 / 1000 | accepted 9877 / 10000 (98.770 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.056 kT | heat = 5.855 kT | DeltaE = 5.798 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.086 kT | heat = 10.283 kT | DeltaE = 10.196 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.183 kT | heat = 8.809 kT | DeltaE = 8.625 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.287 kT | heat = 20.358 kT | DeltaE = 20.071 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.471 kT | heat = -3.582 kT | DeltaE = -4.054 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.228 kT | heat = 11.474 kT | DeltaE = 11.246 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.108 kT | heat = 80.122 kT | DeltaE = 80.231 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.733 kT | heat = 47.365 kT | DeltaE = 48.097 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.072 kT | heat = -31.587 kT | DeltaE = -31.514 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.923 kT | heat = 8.513 kT | DeltaE = 11.436 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.099 kT | heat = 29.182 kT | DeltaE = 34.282 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.253 kT | heat = 76.053 kT | DeltaE = 90.308 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 33.071 kT | heat = 14.586 kT | DeltaE = 47.660 20.433 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.028 kT | heat = -15.447 kT | DeltaE = -15.474 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.075 kT | heat = -12.935 kT | DeltaE = -13.010 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.111 kT | heat = -7.856 kT | DeltaE = -7.967 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.157 kT | heat = -35.562 kT | DeltaE = -35.719 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.148 kT | heat = -24.047 kT | DeltaE = -24.195 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.072 kT | heat = 47.379 kT | DeltaE = 47.308 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.559 kT | heat = 55.788 kT | DeltaE = 56.347 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.586 kT | heat = 52.818 kT | DeltaE = 53.404 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.160 kT | heat = 66.218 kT | DeltaE = 67.378 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.370 kT | heat = 121.115 kT | DeltaE = 122.485 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.751 kT | heat = -0.751 kT | DeltaE = 1.999 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.862 kT | heat = 70.089 kT | DeltaE = 72.952 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.066 kT | heat = 44.125 kT | DeltaE = 49.188 20.078 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.030 kT | heat = -7.219 kT | DeltaE = -7.250 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.066 kT | heat = 14.266 kT | DeltaE = 14.200 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.084 kT | heat = 33.324 kT | DeltaE = 33.240 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.266 kT | heat = 39.515 kT | DeltaE = 39.780 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.575 kT | heat = 105.657 kT | DeltaE = 106.231 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.867 kT | heat = 102.331 kT | DeltaE = 103.199 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.828 kT | heat = 61.101 kT | DeltaE = 61.930 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.317 kT | heat = 39.425 kT | DeltaE = 39.741 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.781 kT | heat = 42.494 kT | DeltaE = 43.274 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.221 kT | heat = 41.667 kT | DeltaE = 41.443 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.042 kT | heat = 112.047 kT | DeltaE = 111.001 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.658 kT | heat = 115.942 kT | DeltaE = 112.285 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.521 kT | heat = 23.913 kT | DeltaE = 20.395 20.082 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.031 kT | heat = -19.516 kT | DeltaE = -19.485 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.114 kT | heat = -31.598 kT | DeltaE = -31.484 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.203 kT | heat = 29.762 kT | DeltaE = 29.964 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.134 kT | heat = -16.984 kT | DeltaE = -16.851 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.867 kT | heat = 51.617 kT | DeltaE = 52.484 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.371 kT | heat = 31.170 kT | DeltaE = 31.540 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.902 kT | heat = 31.994 kT | DeltaE = 32.896 timestep = 2.000 fs | nsteps = 128 | pseudowork = 1.031 kT | heat = 37.448 kT | DeltaE = 38.478 timestep = 2.000 fs | nsteps = 256 | pseudowork = 2.059 kT | heat = 24.180 kT | DeltaE = 26.239 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.056 kT | heat = 128.352 kT | DeltaE = 129.406 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.270 kT | heat = 103.144 kT | DeltaE = 101.871 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.890 kT | heat = 75.600 kT | DeltaE = 72.702 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.696 kT | heat = 61.481 kT | DeltaE = 57.776 20.447 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.158 kT | heat = 14.840 kT | DeltaE = 14.998 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.120 kT | heat = 11.011 kT | DeltaE = 11.131 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.055 kT | heat = 1.445 kT | DeltaE = 1.500 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.008 kT | heat = -12.586 kT | DeltaE = -12.593 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.306 kT | heat = -19.028 kT | DeltaE = -19.333 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.871 kT | heat = 86.453 kT | DeltaE = 87.324 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.263 kT | heat = 62.339 kT | DeltaE = 62.076 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.510 kT | heat = 52.706 kT | DeltaE = 53.216 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.019 kT | heat = 30.048 kT | DeltaE = 29.027 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.423 kT | heat = 73.691 kT | DeltaE = 71.267 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.783 kT | heat = 73.304 kT | DeltaE = 72.518 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.192 kT | heat = 59.327 kT | DeltaE = 60.523 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.247 kT | heat = 47.547 kT | DeltaE = 49.803 20.082 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.307 kT | heat = 13.895 kT | DeltaE = 14.202 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.011 kT | heat = 26.032 kT | DeltaE = 27.042 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.887 kT | heat = 45.579 kT | DeltaE = 46.466 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.544 kT | heat = 90.093 kT | DeltaE = 91.636 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.783 kT | heat = 105.849 kT | DeltaE = 106.632 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.578 kT | heat = 69.472 kT | DeltaE = 71.050 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.797 kT | heat = 62.833 kT | DeltaE = 64.630 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.721 kT | heat = 84.092 kT | DeltaE = 84.814 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.155 kT | heat = 25.547 kT | DeltaE = 26.702 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.025 kT | heat = 96.197 kT | DeltaE = 95.173 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.721 kT | heat = 132.363 kT | DeltaE = 135.083 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.957 kT | heat = -26.368 kT | DeltaE = -21.404 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.738 kT | heat = 30.628 kT | DeltaE = 34.378 20.072 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.812 kT | heat = 11.379 kT | DeltaE = 12.191 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.212 kT | heat = 61.929 kT | DeltaE = 64.141 timestep = 4.000 fs | nsteps = 4 | pseudowork = 4.100 kT | heat = 51.670 kT | DeltaE = 55.770 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.529 kT | heat = 11.953 kT | DeltaE = 12.481 timestep = 4.000 fs | nsteps = 16 | pseudowork = 3.910 kT | heat = 37.718 kT | DeltaE = 41.629 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.132 kT | heat = 73.985 kT | DeltaE = 75.116 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.313 kT | heat = 78.127 kT | DeltaE = 79.440 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.403 kT | heat = 95.902 kT | DeltaE = 98.305 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.571 kT | heat = 39.903 kT | DeltaE = 45.473 timestep = 4.000 fs | nsteps = 512 | pseudowork = 10.009 kT | heat = 45.888 kT | DeltaE = 55.894 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 18.656 kT | heat = 91.599 kT | DeltaE = 110.252 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 33.986 kT | heat = 79.439 kT | DeltaE = 113.419 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 57.857 kT | heat = 41.784 kT | DeltaE = 99.643 20.446 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.319 kT | heat = 35.425 kT | DeltaE = 37.743 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.085 kT | heat = 50.436 kT | DeltaE = 54.520 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.677 kT | heat = 32.442 kT | DeltaE = 37.119 timestep = 5.000 fs | nsteps = 8 | pseudowork = 6.448 kT | heat = 114.984 kT | DeltaE = 121.432 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.892 kT | heat = 25.791 kT | DeltaE = 30.683 timestep = 5.000 fs | nsteps = 32 | pseudowork = 15.308 kT | heat = 105.104 kT | DeltaE = 120.411 timestep = 5.000 fs | nsteps = 64 | pseudowork = 18.161 kT | heat = 70.394 kT | DeltaE = 88.555 timestep = 5.000 fs | nsteps = 128 | pseudowork = 20.388 kT | heat = 60.524 kT | DeltaE = 80.912 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.478 kT | heat = 52.166 kT | DeltaE = 68.645 timestep = 5.000 fs | nsteps = 512 | pseudowork = 29.154 kT | heat = 127.288 kT | DeltaE = 156.443 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 44.501 kT | heat = 21.058 kT | DeltaE = 65.565 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 88.502 kT | heat = 16.745 kT | DeltaE = 105.257 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 172.588 kT | heat = -118.060 kT | DeltaE = 54.534 20.205 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 7.826 kT | heat = 22.913 kT | DeltaE = 30.739 timestep = 6.000 fs | nsteps = 2 | pseudowork = 12.495 kT | heat = 27.283 kT | DeltaE = 39.778 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.031 kT | heat = 74.641 kT | DeltaE = 80.672 timestep = 6.000 fs | nsteps = 8 | pseudowork = 2.951 kT | heat = -5.125 kT | DeltaE = -2.173 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.479 kT | heat = 37.973 kT | DeltaE = 47.452 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.838 kT | heat = 4.088 kT | DeltaE = 17.927 timestep = 6.000 fs | nsteps = 64 | pseudowork = 12.167 kT | heat = 68.210 kT | DeltaE = 80.377 timestep = 6.000 fs | nsteps = 128 | pseudowork = 18.897 kT | heat = 71.433 kT | DeltaE = 90.331 timestep = 6.000 fs | nsteps = 256 | pseudowork = 26.547 kT | heat = 63.328 kT | DeltaE = 89.878 timestep = 6.000 fs | nsteps = 512 | pseudowork = 56.058 kT | heat = 30.782 kT | DeltaE = 86.842 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 121.159 kT | heat = -34.358 kT | DeltaE = 86.804 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 252.639 kT | heat = -140.121 kT | DeltaE = 112.525 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 534.497 kT | heat = -392.661 kT | DeltaE = 141.832 20.469 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 10.287 kT | heat = -2.555 kT | DeltaE = 7.732 timestep = 7.000 fs | nsteps = 2 | pseudowork = 14.299 kT | heat = 0.634 kT | DeltaE = 14.933 timestep = 7.000 fs | nsteps = 4 | pseudowork = 16.344 kT | heat = 44.162 kT | DeltaE = 60.507 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.570 kT | heat = 84.315 kT | DeltaE = 99.886 timestep = 7.000 fs | nsteps = 16 | pseudowork = 24.713 kT | heat = 84.832 kT | DeltaE = 109.544 timestep = 7.000 fs | nsteps = 32 | pseudowork = 22.827 kT | heat = 22.949 kT | DeltaE = 45.776 timestep = 7.000 fs | nsteps = 64 | pseudowork = 42.812 kT | heat = 19.031 kT | DeltaE = 61.843 timestep = 7.000 fs | nsteps = 128 | pseudowork = 92.057 kT | heat = -20.995 kT | DeltaE = 71.061 timestep = 7.000 fs | nsteps = 256 | pseudowork = 130.198 kT | heat = -18.876 kT | DeltaE = 111.321 timestep = 7.000 fs | nsteps = 512 | pseudowork = 213.940 kT | heat = -130.652 kT | DeltaE = 83.286 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 400.921 kT | heat = -328.322 kT | DeltaE = 72.597 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 797.395 kT | heat = -576.946 kT | DeltaE = 220.456 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1499.345 kT | heat = -1322.141 kT | DeltaE = 177.214 20.434 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 18.831 kT | heat = 41.945 kT | DeltaE = 60.777 timestep = 8.000 fs | nsteps = 2 | pseudowork = 25.357 kT | heat = 15.161 kT | DeltaE = 40.518 timestep = 8.000 fs | nsteps = 4 | pseudowork = 41.535 kT | heat = 107.689 kT | DeltaE = 149.224 timestep = 8.000 fs | nsteps = 8 | pseudowork = 25.398 kT | heat = 90.016 kT | DeltaE = 115.415 timestep = 8.000 fs | nsteps = 16 | pseudowork = 40.725 kT | heat = 47.308 kT | DeltaE = 88.034 timestep = 8.000 fs | nsteps = 32 | pseudowork = 65.776 kT | heat = 49.796 kT | DeltaE = 115.571 timestep = 8.000 fs | nsteps = 64 | pseudowork = 85.033 kT | heat = -45.249 kT | DeltaE = 39.784 timestep = 8.000 fs | nsteps = 128 | pseudowork = 162.973 kT | heat = -56.974 kT | DeltaE = 105.998 timestep = 8.000 fs | nsteps = 256 | pseudowork = 337.056 kT | heat = -158.662 kT | DeltaE = 178.391 timestep = 8.000 fs | nsteps = 512 | pseudowork = 591.959 kT | heat = -538.613 kT | DeltaE = 53.343 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1100.715 kT | heat = -933.687 kT | DeltaE = 167.025 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2106.947 kT | heat = -1918.252 kT | DeltaE = 188.689 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4176.312 kT | heat = -4021.416 kT | DeltaE = 154.898 20.083 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 52.816 kT | heat = 53.207 kT | DeltaE = 106.023 timestep = 9.000 fs | nsteps = 2 | pseudowork = 55.605 kT | heat = 103.050 kT | DeltaE = 158.655 timestep = 9.000 fs | nsteps = 4 | pseudowork = 79.680 kT | heat = 85.075 kT | DeltaE = 164.754 timestep = 9.000 fs | nsteps = 8 | pseudowork = 84.962 kT | heat = 62.815 kT | DeltaE = 147.776 timestep = 9.000 fs | nsteps = 16 | pseudowork = 95.557 kT | heat = 75.215 kT | DeltaE = 170.771 timestep = 9.000 fs | nsteps = 32 | pseudowork = 137.243 kT | heat = 55.960 kT | DeltaE = 193.203 timestep = 9.000 fs | nsteps = 64 | pseudowork = 244.552 kT | heat = -6.450 kT | DeltaE = 238.102 timestep = 9.000 fs | nsteps = 128 | pseudowork = 413.599 kT | heat = -237.984 kT | DeltaE = 175.615 timestep = 9.000 fs | nsteps = 256 | pseudowork = 827.645 kT | heat = -553.891 kT | DeltaE = 273.753 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.033 s 243.574 s elapsed this iteration GHMC sample 6 / 1000 | accepted 9895 / 10000 (98.950 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.015 kT | heat = 1.527 kT | DeltaE = 1.542 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.031 kT | heat = 13.105 kT | DeltaE = 13.136 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.082 kT | heat = 27.468 kT | DeltaE = 27.551 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.150 kT | heat = 33.009 kT | DeltaE = 33.159 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.433 kT | heat = 17.066 kT | DeltaE = 17.500 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.913 kT | heat = 36.628 kT | DeltaE = 37.541 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.983 kT | heat = 71.868 kT | DeltaE = 72.853 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.684 kT | heat = -54.257 kT | DeltaE = -53.572 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.277 kT | heat = -10.888 kT | DeltaE = -9.610 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.695 kT | heat = -0.236 kT | DeltaE = 3.458 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.244 kT | heat = 24.621 kT | DeltaE = 31.865 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.162 kT | heat = 32.439 kT | DeltaE = 42.601 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 20.890 kT | heat = 10.298 kT | DeltaE = 31.183 20.070 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.011 kT | heat = 10.779 kT | DeltaE = 10.790 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.047 kT | heat = 4.056 kT | DeltaE = 4.103 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.085 kT | heat = -15.850 kT | DeltaE = -15.765 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.060 kT | heat = -27.688 kT | DeltaE = -27.629 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.184 kT | heat = -26.905 kT | DeltaE = -26.720 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.179 kT | heat = -15.584 kT | DeltaE = -15.406 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.271 kT | heat = -4.119 kT | DeltaE = -3.849 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.080 kT | heat = -25.304 kT | DeltaE = -25.225 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.214 kT | heat = 25.282 kT | DeltaE = 25.495 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.409 kT | heat = 43.185 kT | DeltaE = 43.591 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.642 kT | heat = 36.229 kT | DeltaE = 38.870 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.787 kT | heat = 35.266 kT | DeltaE = 38.048 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 7.756 kT | heat = 97.966 kT | DeltaE = 105.717 20.087 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.002 kT | heat = 9.803 kT | DeltaE = 9.801 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.008 kT | heat = 18.423 kT | DeltaE = 18.414 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.062 kT | heat = 26.289 kT | DeltaE = 26.228 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.124 kT | heat = 6.919 kT | DeltaE = 6.795 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.154 kT | heat = 19.698 kT | DeltaE = 19.853 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.128 kT | heat = 13.593 kT | DeltaE = 13.466 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.584 kT | heat = 33.144 kT | DeltaE = 33.729 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.496 kT | heat = 17.624 kT | DeltaE = 18.122 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.610 kT | heat = 52.061 kT | DeltaE = 53.676 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.428 kT | heat = 39.342 kT | DeltaE = 39.772 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.556 kT | heat = 112.891 kT | DeltaE = 112.336 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.819 kT | heat = 33.869 kT | DeltaE = 33.051 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.065 kT | heat = 84.412 kT | DeltaE = 83.344 20.075 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.023 kT | heat = -12.932 kT | DeltaE = -12.955 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.089 kT | heat = 10.487 kT | DeltaE = 10.397 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.062 kT | heat = 7.814 kT | DeltaE = 7.876 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.221 kT | heat = 37.620 kT | DeltaE = 37.841 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.857 kT | heat = 11.770 kT | DeltaE = 12.626 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.585 kT | heat = 28.082 kT | DeltaE = 28.667 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.557 kT | heat = 53.997 kT | DeltaE = 54.553 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.771 kT | heat = -20.689 kT | DeltaE = -19.920 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.763 kT | heat = -13.292 kT | DeltaE = -11.531 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.410 kT | heat = 6.953 kT | DeltaE = 8.361 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.164 kT | heat = 41.808 kT | DeltaE = 41.971 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.316 kT | heat = 80.245 kT | DeltaE = 80.557 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.002 kT | heat = 96.183 kT | DeltaE = 95.181 20.083 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.114 kT | heat = 47.168 kT | DeltaE = 47.054 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.177 kT | heat = 36.938 kT | DeltaE = 36.761 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.016 kT | heat = 5.244 kT | DeltaE = 5.228 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.223 kT | heat = 36.957 kT | DeltaE = 37.180 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.060 kT | heat = -6.174 kT | DeltaE = -6.115 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.411 kT | heat = -9.898 kT | DeltaE = -10.310 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.433 kT | heat = 83.341 kT | DeltaE = 82.907 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.957 kT | heat = 64.412 kT | DeltaE = 65.367 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.265 kT | heat = 59.884 kT | DeltaE = 59.618 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.038 kT | heat = 99.050 kT | DeltaE = 97.013 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -3.121 kT | heat = 27.673 kT | DeltaE = 24.551 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.846 kT | heat = 28.001 kT | DeltaE = 25.154 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -7.726 kT | heat = 64.544 kT | DeltaE = 56.816 20.083 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.321 kT | heat = 30.086 kT | DeltaE = 29.764 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.541 kT | heat = 57.341 kT | DeltaE = 56.800 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.726 kT | heat = 32.914 kT | DeltaE = 32.189 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.889 kT | heat = 77.606 kT | DeltaE = 78.495 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.366 kT | heat = 15.643 kT | DeltaE = 16.008 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.032 kT | heat = 58.965 kT | DeltaE = 58.933 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.703 kT | heat = 51.293 kT | DeltaE = 51.997 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.155 kT | heat = -4.040 kT | DeltaE = -3.885 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.302 kT | heat = 9.655 kT | DeltaE = 9.354 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.195 kT | heat = 18.881 kT | DeltaE = 20.078 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.664 kT | heat = 12.200 kT | DeltaE = 14.862 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.923 kT | heat = 36.990 kT | DeltaE = 41.912 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 11.874 kT | heat = 116.005 kT | DeltaE = 127.873 20.082 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.167 kT | heat = 1.618 kT | DeltaE = 1.450 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.371 kT | heat = -24.054 kT | DeltaE = -24.425 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.067 kT | heat = -23.226 kT | DeltaE = -23.293 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.331 kT | heat = -63.921 kT | DeltaE = -63.590 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.341 kT | heat = -78.332 kT | DeltaE = -77.991 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.639 kT | heat = 23.589 kT | DeltaE = 26.228 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.956 kT | heat = 81.666 kT | DeltaE = 83.621 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.209 kT | heat = 48.729 kT | DeltaE = 51.938 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.974 kT | heat = 53.649 kT | DeltaE = 58.622 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.240 kT | heat = 22.946 kT | DeltaE = 34.187 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 19.023 kT | heat = 42.072 kT | DeltaE = 61.096 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 36.830 kT | heat = 110.437 kT | DeltaE = 147.267 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 62.084 kT | heat = 99.511 kT | DeltaE = 161.601 20.084 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.255 kT | heat = 2.503 kT | DeltaE = 2.758 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.251 kT | heat = 8.863 kT | DeltaE = 9.114 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.018 kT | heat = 13.185 kT | DeltaE = 13.203 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.537 kT | heat = 6.134 kT | DeltaE = 6.672 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.696 kT | heat = 1.062 kT | DeltaE = 1.758 timestep = 5.000 fs | nsteps = 32 | pseudowork = 0.035 kT | heat = 9.232 kT | DeltaE = 9.268 timestep = 5.000 fs | nsteps = 64 | pseudowork = -1.202 kT | heat = 70.418 kT | DeltaE = 69.217 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.499 kT | heat = 82.273 kT | DeltaE = 90.772 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.535 kT | heat = 30.348 kT | DeltaE = 46.881 timestep = 5.000 fs | nsteps = 512 | pseudowork = 26.366 kT | heat = 63.372 kT | DeltaE = 89.738 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 47.295 kT | heat = 79.725 kT | DeltaE = 127.020 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 83.168 kT | heat = 75.329 kT | DeltaE = 158.498 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 151.729 kT | heat = -35.149 kT | DeltaE = 116.584 20.084 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.427 kT | heat = 8.045 kT | DeltaE = 9.473 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.093 kT | heat = 18.494 kT | DeltaE = 20.587 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.722 kT | heat = 59.239 kT | DeltaE = 66.961 timestep = 6.000 fs | nsteps = 8 | pseudowork = 9.655 kT | heat = 70.050 kT | DeltaE = 79.705 timestep = 6.000 fs | nsteps = 16 | pseudowork = 12.271 kT | heat = 78.004 kT | DeltaE = 90.275 timestep = 6.000 fs | nsteps = 32 | pseudowork = 9.705 kT | heat = 90.963 kT | DeltaE = 100.668 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.054 kT | heat = 22.660 kT | DeltaE = 37.713 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.824 kT | heat = 51.502 kT | DeltaE = 79.326 timestep = 6.000 fs | nsteps = 256 | pseudowork = 38.043 kT | heat = 48.064 kT | DeltaE = 86.105 timestep = 6.000 fs | nsteps = 512 | pseudowork = 66.731 kT | heat = 53.982 kT | DeltaE = 120.714 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 143.944 kT | heat = -4.140 kT | DeltaE = 139.804 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 267.435 kT | heat = -187.171 kT | DeltaE = 80.268 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 497.067 kT | heat = -311.976 kT | DeltaE = 185.095 20.088 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.152 kT | heat = 37.304 kT | DeltaE = 46.456 timestep = 7.000 fs | nsteps = 2 | pseudowork = 11.633 kT | heat = 16.023 kT | DeltaE = 27.656 timestep = 7.000 fs | nsteps = 4 | pseudowork = 11.723 kT | heat = 38.933 kT | DeltaE = 50.655 timestep = 7.000 fs | nsteps = 8 | pseudowork = 9.278 kT | heat = 55.977 kT | DeltaE = 65.255 timestep = 7.000 fs | nsteps = 16 | pseudowork = 14.499 kT | heat = 43.888 kT | DeltaE = 58.386 timestep = 7.000 fs | nsteps = 32 | pseudowork = 19.419 kT | heat = 120.926 kT | DeltaE = 140.345 timestep = 7.000 fs | nsteps = 64 | pseudowork = 27.935 kT | heat = 50.880 kT | DeltaE = 78.816 timestep = 7.000 fs | nsteps = 128 | pseudowork = 55.697 kT | heat = 12.237 kT | DeltaE = 67.936 timestep = 7.000 fs | nsteps = 256 | pseudowork = 103.597 kT | heat = 71.820 kT | DeltaE = 175.419 timestep = 7.000 fs | nsteps = 512 | pseudowork = 182.918 kT | heat = -13.612 kT | DeltaE = 169.308 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 379.065 kT | heat = -226.408 kT | DeltaE = 152.659 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 738.001 kT | heat = -585.407 kT | DeltaE = 152.597 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1372.006 kT | heat = -1297.010 kT | DeltaE = 75.000 20.088 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 18.904 kT | heat = -30.920 kT | DeltaE = -12.016 timestep = 8.000 fs | nsteps = 2 | pseudowork = 19.048 kT | heat = 23.261 kT | DeltaE = 42.309 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.169 kT | heat = 74.490 kT | DeltaE = 97.660 timestep = 8.000 fs | nsteps = 8 | pseudowork = 22.065 kT | heat = 50.289 kT | DeltaE = 72.353 timestep = 8.000 fs | nsteps = 16 | pseudowork = 25.204 kT | heat = 97.162 kT | DeltaE = 122.367 timestep = 8.000 fs | nsteps = 32 | pseudowork = 34.955 kT | heat = 54.962 kT | DeltaE = 89.918 timestep = 8.000 fs | nsteps = 64 | pseudowork = 69.999 kT | heat = 11.535 kT | DeltaE = 81.535 timestep = 8.000 fs | nsteps = 128 | pseudowork = 158.498 kT | heat = -21.806 kT | DeltaE = 136.695 timestep = 8.000 fs | nsteps = 256 | pseudowork = 260.901 kT | heat = -129.570 kT | DeltaE = 131.334 timestep = 8.000 fs | nsteps = 512 | pseudowork = 535.894 kT | heat = -326.451 kT | DeltaE = 209.447 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 998.815 kT | heat = -865.101 kT | DeltaE = 133.714 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2076.071 kT | heat = -1874.155 kT | DeltaE = 201.920 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4021.736 kT | heat = -3890.173 kT | DeltaE = 131.555 20.092 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 36.932 kT | heat = 33.516 kT | DeltaE = 70.448 timestep = 9.000 fs | nsteps = 2 | pseudowork = 29.512 kT | heat = 94.676 kT | DeltaE = 124.188 timestep = 9.000 fs | nsteps = 4 | pseudowork = 41.834 kT | heat = 44.530 kT | DeltaE = 86.365 timestep = 9.000 fs | nsteps = 8 | pseudowork = 70.052 kT | heat = 145.551 kT | DeltaE = 215.603 timestep = 9.000 fs | nsteps = 16 | pseudowork = 97.445 kT | heat = 103.086 kT | DeltaE = 200.531 timestep = 9.000 fs | nsteps = 32 | pseudowork = 141.648 kT | heat = 11.430 kT | DeltaE = 153.078 timestep = 9.000 fs | nsteps = 64 | pseudowork = 246.041 kT | heat = -60.126 kT | DeltaE = 185.916 timestep = 9.000 fs | nsteps = 128 | pseudowork = 426.445 kT | heat = -211.330 kT | DeltaE = 215.116 timestep = 9.000 fs | nsteps = 256 | pseudowork = 803.858 kT | heat = -601.435 kT | DeltaE = 202.424 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.010 s 241.180 s elapsed this iteration GHMC sample 7 / 1000 | accepted 9897 / 10000 (98.970 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.012 kT | heat = -3.596 kT | DeltaE = -3.584 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.023 kT | heat = 7.445 kT | DeltaE = 7.468 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.061 kT | heat = 27.801 kT | DeltaE = 27.862 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.133 kT | heat = 53.637 kT | DeltaE = 53.770 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.160 kT | heat = 29.146 kT | DeltaE = 29.306 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.215 kT | heat = 7.740 kT | DeltaE = 7.956 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.448 kT | heat = 24.510 kT | DeltaE = 24.958 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.035 kT | heat = -23.888 kT | DeltaE = -22.853 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.249 kT | heat = -107.715 kT | DeltaE = -107.467 timestep = 0.500 fs | nsteps = 512 | pseudowork = 0.463 kT | heat = -48.283 kT | DeltaE = -47.820 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 1.636 kT | heat = -60.503 kT | DeltaE = -58.867 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 2.081 kT | heat = -62.083 kT | DeltaE = -60.004 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 13.770 kT | heat = -90.985 kT | DeltaE = -77.221 20.127 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.036 kT | heat = -1.842 kT | DeltaE = -1.806 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.067 kT | heat = -7.805 kT | DeltaE = -7.738 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.119 kT | heat = -11.605 kT | DeltaE = -11.486 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.170 kT | heat = -28.943 kT | DeltaE = -28.774 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.193 kT | heat = -39.329 kT | DeltaE = -39.137 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.186 kT | heat = -34.333 kT | DeltaE = -34.148 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.393 kT | heat = -41.900 kT | DeltaE = -41.506 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.243 kT | heat = -15.991 kT | DeltaE = -15.747 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.015 kT | heat = -44.960 kT | DeltaE = -45.976 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.863 kT | heat = -83.579 kT | DeltaE = -84.444 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.768 kT | heat = -19.679 kT | DeltaE = -18.913 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.252 kT | heat = -60.590 kT | DeltaE = -60.841 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -2.212 kT | heat = -30.048 kT | DeltaE = -32.261 20.078 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.109 kT | heat = 8.216 kT | DeltaE = 8.325 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.110 kT | heat = 11.976 kT | DeltaE = 12.087 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.061 kT | heat = 6.566 kT | DeltaE = 6.628 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.066 kT | heat = -13.269 kT | DeltaE = -13.335 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.079 kT | heat = -36.749 kT | DeltaE = -36.828 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.625 kT | heat = -55.852 kT | DeltaE = -56.477 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.142 kT | heat = -43.498 kT | DeltaE = -43.639 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.836 kT | heat = -94.175 kT | DeltaE = -95.009 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.082 kT | heat = -19.643 kT | DeltaE = -20.723 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.070 kT | heat = 21.290 kT | DeltaE = 20.225 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.505 kT | heat = -119.112 kT | DeltaE = -117.603 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.689 kT | heat = -128.825 kT | DeltaE = -129.513 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.180 kT | heat = -29.129 kT | DeltaE = -31.309 20.433 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.094 kT | heat = -26.598 kT | DeltaE = -26.504 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.031 kT | heat = -24.770 kT | DeltaE = -24.739 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.158 kT | heat = 2.225 kT | DeltaE = 2.068 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.388 kT | heat = 26.090 kT | DeltaE = 25.703 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.045 kT | heat = 28.803 kT | DeltaE = 28.759 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.483 kT | heat = -4.396 kT | DeltaE = -3.912 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.261 kT | heat = -19.973 kT | DeltaE = -20.234 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.388 kT | heat = -63.979 kT | DeltaE = -64.366 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.229 kT | heat = -3.258 kT | DeltaE = -3.484 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.431 kT | heat = -67.892 kT | DeltaE = -67.461 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.925 kT | heat = -96.150 kT | DeltaE = -98.076 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.118 kT | heat = -110.112 kT | DeltaE = -112.230 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.283 kT | heat = -42.338 kT | DeltaE = -46.622 20.085 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.143 kT | heat = -0.658 kT | DeltaE = -0.515 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.087 kT | heat = -23.851 kT | DeltaE = -23.763 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.249 kT | heat = -9.220 kT | DeltaE = -9.469 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.884 kT | heat = -30.607 kT | DeltaE = -31.491 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.545 kT | heat = -12.279 kT | DeltaE = -12.823 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.778 kT | heat = -44.733 kT | DeltaE = -45.510 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.985 kT | heat = -93.296 kT | DeltaE = -95.280 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.764 kT | heat = -7.653 kT | DeltaE = -8.417 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.956 kT | heat = -48.796 kT | DeltaE = -50.751 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.644 kT | heat = -56.158 kT | DeltaE = -57.801 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.539 kT | heat = -62.599 kT | DeltaE = -62.054 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.280 kT | heat = -38.207 kT | DeltaE = -35.919 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 3.599 kT | heat = -33.386 kT | DeltaE = -29.772 20.082 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.478 kT | heat = -14.540 kT | DeltaE = -14.062 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.537 kT | heat = -21.714 kT | DeltaE = -21.177 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.647 kT | heat = 4.719 kT | DeltaE = 5.366 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.067 kT | heat = -22.115 kT | DeltaE = -22.182 timestep = 3.000 fs | nsteps = 16 | pseudowork = -1.119 kT | heat = -29.195 kT | DeltaE = -30.314 timestep = 3.000 fs | nsteps = 32 | pseudowork = -1.236 kT | heat = -60.159 kT | DeltaE = -61.395 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.496 kT | heat = 19.860 kT | DeltaE = 19.365 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.446 kT | heat = -20.424 kT | DeltaE = -21.871 timestep = 3.000 fs | nsteps = 256 | pseudowork = -1.100 kT | heat = -36.325 kT | DeltaE = -37.427 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.194 kT | heat = -82.766 kT | DeltaE = -81.574 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.252 kT | heat = 19.344 kT | DeltaE = 22.595 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.790 kT | heat = -64.220 kT | DeltaE = -62.429 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 14.035 kT | heat = -9.352 kT | DeltaE = 4.679 20.435 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.271 kT | heat = 8.879 kT | DeltaE = 9.150 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.399 kT | heat = 26.901 kT | DeltaE = 26.502 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.640 kT | heat = -14.260 kT | DeltaE = -14.899 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.038 kT | heat = 16.753 kT | DeltaE = 16.791 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.329 kT | heat = 7.639 kT | DeltaE = 7.969 timestep = 4.000 fs | nsteps = 32 | pseudowork = -1.255 kT | heat = -32.995 kT | DeltaE = -34.249 timestep = 4.000 fs | nsteps = 64 | pseudowork = -4.152 kT | heat = -60.088 kT | DeltaE = -64.239 timestep = 4.000 fs | nsteps = 128 | pseudowork = -2.173 kT | heat = -15.852 kT | DeltaE = -18.024 timestep = 4.000 fs | nsteps = 256 | pseudowork = -3.296 kT | heat = 5.600 kT | DeltaE = 2.304 timestep = 4.000 fs | nsteps = 512 | pseudowork = -2.066 kT | heat = -43.181 kT | DeltaE = -45.247 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 0.803 kT | heat = -80.525 kT | DeltaE = -79.725 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 11.848 kT | heat = 1.493 kT | DeltaE = 13.345 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 47.713 kT | heat = -60.046 kT | DeltaE = -12.330 20.081 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.755 kT | heat = -24.425 kT | DeltaE = -23.671 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.174 kT | heat = -38.012 kT | DeltaE = -36.839 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.015 kT | heat = -35.053 kT | DeltaE = -35.069 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.760 kT | heat = -61.342 kT | DeltaE = -62.102 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.434 kT | heat = -18.327 kT | DeltaE = -17.893 timestep = 5.000 fs | nsteps = 32 | pseudowork = 7.636 kT | heat = 80.750 kT | DeltaE = 88.386 timestep = 5.000 fs | nsteps = 64 | pseudowork = 2.632 kT | heat = -13.912 kT | DeltaE = -11.281 timestep = 5.000 fs | nsteps = 128 | pseudowork = -1.134 kT | heat = 6.189 kT | DeltaE = 5.053 timestep = 5.000 fs | nsteps = 256 | pseudowork = 8.422 kT | heat = 12.456 kT | DeltaE = 20.876 timestep = 5.000 fs | nsteps = 512 | pseudowork = 16.112 kT | heat = -3.793 kT | DeltaE = 12.318 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 39.485 kT | heat = -74.010 kT | DeltaE = -34.528 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 66.290 kT | heat = -92.849 kT | DeltaE = -26.565 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 144.347 kT | heat = -223.639 kT | DeltaE = -79.297 20.081 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.767 kT | heat = -11.625 kT | DeltaE = -5.858 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.414 kT | heat = -21.957 kT | DeltaE = -15.543 timestep = 6.000 fs | nsteps = 4 | pseudowork = 0.678 kT | heat = -37.866 kT | DeltaE = -37.188 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.700 kT | heat = 32.504 kT | DeltaE = 39.204 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.166 kT | heat = -3.118 kT | DeltaE = 5.048 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.649 kT | heat = 33.945 kT | DeltaE = 41.594 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.352 kT | heat = 83.383 kT | DeltaE = 98.735 timestep = 6.000 fs | nsteps = 128 | pseudowork = 30.274 kT | heat = 40.409 kT | DeltaE = 70.682 timestep = 6.000 fs | nsteps = 256 | pseudowork = 43.477 kT | heat = -31.804 kT | DeltaE = 11.673 timestep = 6.000 fs | nsteps = 512 | pseudowork = 79.532 kT | heat = -60.495 kT | DeltaE = 19.037 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 165.341 kT | heat = -116.000 kT | DeltaE = 49.340 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 305.009 kT | heat = -278.558 kT | DeltaE = 26.448 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 579.863 kT | heat = -532.646 kT | DeltaE = 47.213 20.434 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.180 kT | heat = -13.350 kT | DeltaE = -5.169 timestep = 7.000 fs | nsteps = 2 | pseudowork = 7.925 kT | heat = -21.948 kT | DeltaE = -14.023 timestep = 7.000 fs | nsteps = 4 | pseudowork = 9.819 kT | heat = -20.392 kT | DeltaE = -10.573 timestep = 7.000 fs | nsteps = 8 | pseudowork = 5.391 kT | heat = 72.408 kT | DeltaE = 77.798 timestep = 7.000 fs | nsteps = 16 | pseudowork = 16.361 kT | heat = 107.327 kT | DeltaE = 123.687 timestep = 7.000 fs | nsteps = 32 | pseudowork = 23.559 kT | heat = 16.968 kT | DeltaE = 40.527 timestep = 7.000 fs | nsteps = 64 | pseudowork = 33.911 kT | heat = -3.409 kT | DeltaE = 30.503 timestep = 7.000 fs | nsteps = 128 | pseudowork = 48.223 kT | heat = -44.892 kT | DeltaE = 3.332 timestep = 7.000 fs | nsteps = 256 | pseudowork = 95.635 kT | heat = -60.596 kT | DeltaE = 35.038 timestep = 7.000 fs | nsteps = 512 | pseudowork = 180.573 kT | heat = -87.231 kT | DeltaE = 93.339 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 348.061 kT | heat = -305.381 kT | DeltaE = 42.680 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 740.154 kT | heat = -753.120 kT | DeltaE = -12.969 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1496.526 kT | heat = -1475.190 kT | DeltaE = 21.327 20.096 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 26.993 kT | heat = 28.486 kT | DeltaE = 55.479 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.121 kT | heat = 20.783 kT | DeltaE = 36.904 timestep = 8.000 fs | nsteps = 4 | pseudowork = 12.407 kT | heat = -27.682 kT | DeltaE = -15.276 timestep = 8.000 fs | nsteps = 8 | pseudowork = 22.410 kT | heat = 14.464 kT | DeltaE = 36.873 timestep = 8.000 fs | nsteps = 16 | pseudowork = 20.015 kT | heat = 32.689 kT | DeltaE = 52.704 timestep = 8.000 fs | nsteps = 32 | pseudowork = 45.882 kT | heat = -39.265 kT | DeltaE = 6.617 timestep = 8.000 fs | nsteps = 64 | pseudowork = 78.162 kT | heat = -30.940 kT | DeltaE = 47.221 timestep = 8.000 fs | nsteps = 128 | pseudowork = 167.122 kT | heat = -44.397 kT | DeltaE = 122.723 timestep = 8.000 fs | nsteps = 256 | pseudowork = 267.053 kT | heat = -168.033 kT | DeltaE = 99.017 timestep = 8.000 fs | nsteps = 512 | pseudowork = 514.393 kT | heat = -462.100 kT | DeltaE = 52.289 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1029.839 kT | heat = -960.846 kT | DeltaE = 68.993 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2109.995 kT | heat = -2000.369 kT | DeltaE = 109.628 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4138.697 kT | heat = -4079.629 kT | DeltaE = 59.074 20.084 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 33.762 kT | heat = 52.746 kT | DeltaE = 86.508 timestep = 9.000 fs | nsteps = 2 | pseudowork = 20.859 kT | heat = 45.242 kT | DeltaE = 66.100 timestep = 9.000 fs | nsteps = 4 | pseudowork = 37.639 kT | heat = 39.705 kT | DeltaE = 77.343 timestep = 9.000 fs | nsteps = 8 | pseudowork = 49.766 kT | heat = 61.857 kT | DeltaE = 111.622 timestep = 9.000 fs | nsteps = 16 | pseudowork = 91.548 kT | heat = 77.162 kT | DeltaE = 168.709 timestep = 9.000 fs | nsteps = 32 | pseudowork = 134.710 kT | heat = -117.462 kT | DeltaE = 17.247 timestep = 9.000 fs | nsteps = 64 | pseudowork = 241.238 kT | heat = -139.035 kT | DeltaE = 102.201 timestep = 9.000 fs | nsteps = 128 | pseudowork = 406.835 kT | heat = -343.634 kT | DeltaE = 63.200 timestep = 9.000 fs | nsteps = 256 | pseudowork = 786.457 kT | heat = -698.010 kT | DeltaE = 88.447 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.388 s 242.654 s elapsed this iteration GHMC sample 8 / 1000 | accepted 9870 / 10000 (98.700 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.000 kT | heat = -19.118 kT | DeltaE = -19.117 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.034 kT | heat = -28.778 kT | DeltaE = -28.813 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.050 kT | heat = -1.086 kT | DeltaE = -1.136 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.067 kT | heat = -5.403 kT | DeltaE = -5.470 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.142 kT | heat = -1.228 kT | DeltaE = -1.370 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.192 kT | heat = 38.117 kT | DeltaE = 37.926 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.293 kT | heat = 55.208 kT | DeltaE = 55.501 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.629 kT | heat = -17.234 kT | DeltaE = -15.605 timestep = 0.500 fs | nsteps = 256 | pseudowork = 3.435 kT | heat = 16.317 kT | DeltaE = 19.750 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.314 kT | heat = -89.660 kT | DeltaE = -85.351 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 10.445 kT | heat = -36.099 kT | DeltaE = -25.660 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 18.699 kT | heat = -62.623 kT | DeltaE = -43.930 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 28.694 kT | heat = -25.940 kT | DeltaE = 2.746 20.073 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.023 kT | heat = 11.720 kT | DeltaE = 11.696 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.031 kT | heat = -1.491 kT | DeltaE = -1.522 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.052 kT | heat = 6.115 kT | DeltaE = 6.063 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.076 kT | heat = -10.348 kT | DeltaE = -10.424 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.157 kT | heat = -24.654 kT | DeltaE = -24.811 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.173 kT | heat = 14.193 kT | DeltaE = 14.020 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.159 kT | heat = -31.697 kT | DeltaE = -31.857 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.090 kT | heat = 43.043 kT | DeltaE = 42.952 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.546 kT | heat = 36.352 kT | DeltaE = 36.895 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.811 kT | heat = 150.336 kT | DeltaE = 151.145 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.344 kT | heat = 51.253 kT | DeltaE = 53.600 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.204 kT | heat = 35.712 kT | DeltaE = 38.918 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.415 kT | heat = -49.388 kT | DeltaE = -44.972 20.077 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.030 kT | heat = 18.844 kT | DeltaE = 18.814 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.047 kT | heat = 24.208 kT | DeltaE = 24.161 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.073 kT | heat = 37.655 kT | DeltaE = 37.582 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.007 kT | heat = -16.020 kT | DeltaE = -16.012 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.126 kT | heat = 3.370 kT | DeltaE = 3.244 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.222 kT | heat = -5.292 kT | DeltaE = -5.514 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.614 kT | heat = 11.629 kT | DeltaE = 11.015 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.844 kT | heat = -10.468 kT | DeltaE = -11.313 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.366 kT | heat = 27.747 kT | DeltaE = 27.382 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.663 kT | heat = 25.245 kT | DeltaE = 24.580 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 2.184 kT | heat = -31.793 kT | DeltaE = -29.611 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.536 kT | heat = 64.933 kT | DeltaE = 67.464 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 4.860 kT | heat = 53.072 kT | DeltaE = 57.925 20.083 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.100 kT | heat = -8.911 kT | DeltaE = -9.011 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.150 kT | heat = -22.604 kT | DeltaE = -22.753 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.112 kT | heat = 17.424 kT | DeltaE = 17.312 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.035 kT | heat = 32.293 kT | DeltaE = 32.329 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.296 kT | heat = 45.116 kT | DeltaE = 45.413 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.685 kT | heat = 54.349 kT | DeltaE = 55.034 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.452 kT | heat = 25.848 kT | DeltaE = 25.396 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.584 kT | heat = -4.683 kT | DeltaE = -6.268 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.894 kT | heat = 71.231 kT | DeltaE = 70.338 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.401 kT | heat = 15.801 kT | DeltaE = 14.401 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.778 kT | heat = 40.361 kT | DeltaE = 37.584 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.202 kT | heat = 95.963 kT | DeltaE = 93.767 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -6.884 kT | heat = -19.943 kT | DeltaE = -26.826 20.080 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.170 kT | heat = -16.901 kT | DeltaE = -17.070 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.239 kT | heat = -6.046 kT | DeltaE = -6.285 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.066 kT | heat = -13.099 kT | DeltaE = -13.032 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.778 kT | heat = 48.157 kT | DeltaE = 48.936 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.550 kT | heat = 73.701 kT | DeltaE = 74.251 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.696 kT | heat = -29.944 kT | DeltaE = -29.249 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.893 kT | heat = 17.127 kT | DeltaE = 18.022 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.159 kT | heat = 58.158 kT | DeltaE = 59.318 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.258 kT | heat = -94.178 kT | DeltaE = -93.920 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.921 kT | heat = 35.545 kT | DeltaE = 34.622 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.630 kT | heat = 62.542 kT | DeltaE = 64.173 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.445 kT | heat = 123.556 kT | DeltaE = 125.001 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.396 kT | heat = 58.534 kT | DeltaE = 59.934 20.087 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.193 kT | heat = -21.490 kT | DeltaE = -21.682 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.057 kT | heat = 23.388 kT | DeltaE = 23.444 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.835 kT | heat = -4.934 kT | DeltaE = -4.098 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.418 kT | heat = 28.594 kT | DeltaE = 29.012 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.531 kT | heat = 36.018 kT | DeltaE = 36.549 timestep = 3.000 fs | nsteps = 32 | pseudowork = 2.428 kT | heat = 78.352 kT | DeltaE = 80.781 timestep = 3.000 fs | nsteps = 64 | pseudowork = 2.897 kT | heat = 55.127 kT | DeltaE = 58.026 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.440 kT | heat = 25.272 kT | DeltaE = 26.714 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.038 kT | heat = 70.215 kT | DeltaE = 72.255 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.431 kT | heat = 76.682 kT | DeltaE = 77.116 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -1.208 kT | heat = 24.593 kT | DeltaE = 23.384 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -2.283 kT | heat = 32.323 kT | DeltaE = 30.036 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 2.684 kT | heat = 3.591 kT | DeltaE = 6.276 20.031 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.047 kT | heat = 31.703 kT | DeltaE = 31.750 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.818 kT | heat = 46.699 kT | DeltaE = 47.516 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.352 kT | heat = 50.582 kT | DeltaE = 50.934 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.058 kT | heat = 25.815 kT | DeltaE = 26.873 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.626 kT | heat = -26.451 kT | DeltaE = -23.825 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.492 kT | heat = 39.863 kT | DeltaE = 41.355 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.907 kT | heat = 63.627 kT | DeltaE = 65.534 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.468 kT | heat = -44.380 kT | DeltaE = -42.912 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.448 kT | heat = 148.031 kT | DeltaE = 154.479 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.512 kT | heat = 53.626 kT | DeltaE = 63.137 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 17.294 kT | heat = 49.921 kT | DeltaE = 67.216 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 24.731 kT | heat = 20.027 kT | DeltaE = 44.752 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 49.356 kT | heat = -51.567 kT | DeltaE = -2.209 20.074 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.676 kT | heat = 33.724 kT | DeltaE = 35.400 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.527 kT | heat = 58.338 kT | DeltaE = 61.866 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.934 kT | heat = 74.675 kT | DeltaE = 78.608 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.619 kT | heat = 69.726 kT | DeltaE = 74.345 timestep = 5.000 fs | nsteps = 16 | pseudowork = 9.154 kT | heat = 120.745 kT | DeltaE = 129.899 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.171 kT | heat = 80.757 kT | DeltaE = 84.928 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.548 kT | heat = 59.691 kT | DeltaE = 65.238 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.234 kT | heat = 29.357 kT | DeltaE = 35.590 timestep = 5.000 fs | nsteps = 256 | pseudowork = 7.968 kT | heat = 57.902 kT | DeltaE = 65.871 timestep = 5.000 fs | nsteps = 512 | pseudowork = 12.715 kT | heat = 10.710 kT | DeltaE = 23.427 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 39.883 kT | heat = -8.585 kT | DeltaE = 31.297 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 82.578 kT | heat = -52.788 kT | DeltaE = 29.792 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 140.499 kT | heat = -106.587 kT | DeltaE = 33.912 20.076 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.289 kT | heat = 35.976 kT | DeltaE = 38.266 timestep = 6.000 fs | nsteps = 2 | pseudowork = 8.744 kT | heat = 55.105 kT | DeltaE = 63.849 timestep = 6.000 fs | nsteps = 4 | pseudowork = 9.545 kT | heat = 74.664 kT | DeltaE = 84.209 timestep = 6.000 fs | nsteps = 8 | pseudowork = 9.730 kT | heat = 111.470 kT | DeltaE = 121.200 timestep = 6.000 fs | nsteps = 16 | pseudowork = 17.073 kT | heat = 117.570 kT | DeltaE = 134.643 timestep = 6.000 fs | nsteps = 32 | pseudowork = 18.639 kT | heat = 76.053 kT | DeltaE = 94.694 timestep = 6.000 fs | nsteps = 64 | pseudowork = 25.604 kT | heat = 44.935 kT | DeltaE = 70.539 timestep = 6.000 fs | nsteps = 128 | pseudowork = 33.578 kT | heat = 15.296 kT | DeltaE = 48.875 timestep = 6.000 fs | nsteps = 256 | pseudowork = 55.999 kT | heat = 21.509 kT | DeltaE = 77.508 timestep = 6.000 fs | nsteps = 512 | pseudowork = 97.384 kT | heat = 45.584 kT | DeltaE = 142.967 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 147.209 kT | heat = -100.823 kT | DeltaE = 46.385 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 307.021 kT | heat = -331.112 kT | DeltaE = -24.091 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 541.487 kT | heat = -462.455 kT | DeltaE = 79.036 20.088 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 3.790 kT | heat = 3.633 kT | DeltaE = 7.423 timestep = 7.000 fs | nsteps = 2 | pseudowork = 11.664 kT | heat = 20.934 kT | DeltaE = 32.598 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.600 kT | heat = 54.938 kT | DeltaE = 68.537 timestep = 7.000 fs | nsteps = 8 | pseudowork = 12.202 kT | heat = 81.133 kT | DeltaE = 93.335 timestep = 7.000 fs | nsteps = 16 | pseudowork = 19.864 kT | heat = 55.210 kT | DeltaE = 75.073 timestep = 7.000 fs | nsteps = 32 | pseudowork = 21.281 kT | heat = -3.732 kT | DeltaE = 17.548 timestep = 7.000 fs | nsteps = 64 | pseudowork = 33.978 kT | heat = 76.900 kT | DeltaE = 110.877 timestep = 7.000 fs | nsteps = 128 | pseudowork = 61.563 kT | heat = 105.132 kT | DeltaE = 166.695 timestep = 7.000 fs | nsteps = 256 | pseudowork = 98.078 kT | heat = 22.883 kT | DeltaE = 120.962 timestep = 7.000 fs | nsteps = 512 | pseudowork = 177.094 kT | heat = -31.667 kT | DeltaE = 145.427 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 366.607 kT | heat = -277.233 kT | DeltaE = 89.375 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 723.338 kT | heat = -622.886 kT | DeltaE = 100.450 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1422.163 kT | heat = -1274.404 kT | DeltaE = 147.758 20.066 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.522 kT | heat = 23.176 kT | DeltaE = 44.697 timestep = 8.000 fs | nsteps = 2 | pseudowork = 24.623 kT | heat = 28.783 kT | DeltaE = 53.406 timestep = 8.000 fs | nsteps = 4 | pseudowork = 35.037 kT | heat = 92.661 kT | DeltaE = 127.697 timestep = 8.000 fs | nsteps = 8 | pseudowork = 31.658 kT | heat = 81.766 kT | DeltaE = 113.424 timestep = 8.000 fs | nsteps = 16 | pseudowork = 31.904 kT | heat = 57.533 kT | DeltaE = 89.438 timestep = 8.000 fs | nsteps = 32 | pseudowork = 68.447 kT | heat = 93.508 kT | DeltaE = 161.955 timestep = 8.000 fs | nsteps = 64 | pseudowork = 103.924 kT | heat = -13.334 kT | DeltaE = 90.590 timestep = 8.000 fs | nsteps = 128 | pseudowork = 158.879 kT | heat = -25.157 kT | DeltaE = 133.722 timestep = 8.000 fs | nsteps = 256 | pseudowork = 253.513 kT | heat = -234.206 kT | DeltaE = 19.307 timestep = 8.000 fs | nsteps = 512 | pseudowork = 520.740 kT | heat = -393.407 kT | DeltaE = 127.334 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1024.413 kT | heat = -834.292 kT | DeltaE = 190.121 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2041.746 kT | heat = -1869.673 kT | DeltaE = 172.080 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4082.661 kT | heat = -3931.437 kT | DeltaE = 151.243 20.066 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 39.667 kT | heat = 39.124 kT | DeltaE = 78.791 timestep = 9.000 fs | nsteps = 2 | pseudowork = 48.212 kT | heat = 47.228 kT | DeltaE = 95.440 timestep = 9.000 fs | nsteps = 4 | pseudowork = 58.112 kT | heat = 41.793 kT | DeltaE = 99.906 timestep = 9.000 fs | nsteps = 8 | pseudowork = 69.914 kT | heat = 57.107 kT | DeltaE = 127.022 timestep = 9.000 fs | nsteps = 16 | pseudowork = 99.299 kT | heat = 145.592 kT | DeltaE = 244.892 timestep = 9.000 fs | nsteps = 32 | pseudowork = 159.099 kT | heat = 6.712 kT | DeltaE = 165.812 timestep = 9.000 fs | nsteps = 64 | pseudowork = 266.897 kT | heat = 18.941 kT | DeltaE = 285.838 timestep = 9.000 fs | nsteps = 128 | pseudowork = 412.516 kT | heat = -167.228 kT | DeltaE = 245.288 timestep = 9.000 fs | nsteps = 256 | pseudowork = 834.110 kT | heat = -583.208 kT | DeltaE = 250.903 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1537.113 kT | heat = -1304.203 kT | DeltaE = 232.911 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.980 s 241.031 s elapsed this iteration GHMC sample 9 / 1000 | accepted 9887 / 10000 (98.870 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.020 kT | heat = 15.669 kT | DeltaE = 15.650 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.023 kT | heat = 13.238 kT | DeltaE = 13.214 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.023 kT | heat = 21.598 kT | DeltaE = 21.622 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.163 kT | heat = -5.701 kT | DeltaE = -5.537 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.509 kT | heat = -28.087 kT | DeltaE = -27.578 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.742 kT | heat = 30.904 kT | DeltaE = 31.647 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.289 kT | heat = 31.946 kT | DeltaE = 32.236 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.363 kT | heat = 53.331 kT | DeltaE = 53.695 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.595 kT | heat = -12.692 kT | DeltaE = -11.100 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.321 kT | heat = -41.717 kT | DeltaE = -38.400 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.365 kT | heat = -52.067 kT | DeltaE = -47.708 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.971 kT | heat = -110.998 kT | DeltaE = -101.036 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 23.347 kT | heat = -73.897 kT | DeltaE = -50.558 20.046 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.053 kT | heat = 7.644 kT | DeltaE = 7.591 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.065 kT | heat = 7.812 kT | DeltaE = 7.747 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.096 kT | heat = 21.717 kT | DeltaE = 21.622 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.106 kT | heat = 63.909 kT | DeltaE = 64.015 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.603 kT | heat = 66.507 kT | DeltaE = 67.111 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.575 kT | heat = 79.570 kT | DeltaE = 80.147 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.714 kT | heat = 63.254 kT | DeltaE = 63.969 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.892 kT | heat = 33.850 kT | DeltaE = 34.743 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.515 kT | heat = 5.423 kT | DeltaE = 5.939 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.584 kT | heat = 42.497 kT | DeltaE = 44.080 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.781 kT | heat = -52.367 kT | DeltaE = -50.590 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.347 kT | heat = -48.374 kT | DeltaE = -43.030 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 8.411 kT | heat = -40.663 kT | DeltaE = -32.256 20.416 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.082 kT | heat = -0.124 kT | DeltaE = -0.205 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.142 kT | heat = 21.918 kT | DeltaE = 21.776 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.119 kT | heat = 4.026 kT | DeltaE = 3.907 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.119 kT | heat = 5.818 kT | DeltaE = 5.938 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.110 kT | heat = 44.804 kT | DeltaE = 44.913 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.291 kT | heat = 44.823 kT | DeltaE = 45.114 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.213 kT | heat = -13.408 kT | DeltaE = -13.194 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.304 kT | heat = 14.355 kT | DeltaE = 14.663 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.642 kT | heat = 9.675 kT | DeltaE = 11.320 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.548 kT | heat = -22.938 kT | DeltaE = -21.385 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 2.742 kT | heat = -42.050 kT | DeltaE = -39.305 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.431 kT | heat = -0.348 kT | DeltaE = -0.772 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.903 kT | heat = 14.138 kT | DeltaE = 15.047 20.054 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.173 kT | heat = -15.295 kT | DeltaE = -15.468 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.163 kT | heat = 2.395 kT | DeltaE = 2.233 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.201 kT | heat = 10.237 kT | DeltaE = 10.439 timestep = 2.000 fs | nsteps = 8 | pseudowork = 1.236 kT | heat = 27.281 kT | DeltaE = 28.518 timestep = 2.000 fs | nsteps = 16 | pseudowork = 1.086 kT | heat = 79.373 kT | DeltaE = 80.459 timestep = 2.000 fs | nsteps = 32 | pseudowork = 1.330 kT | heat = 74.934 kT | DeltaE = 76.264 timestep = 2.000 fs | nsteps = 64 | pseudowork = 1.970 kT | heat = 45.603 kT | DeltaE = 47.573 timestep = 2.000 fs | nsteps = 128 | pseudowork = 1.176 kT | heat = 5.409 kT | DeltaE = 6.585 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.731 kT | heat = 68.243 kT | DeltaE = 68.974 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.452 kT | heat = 68.794 kT | DeltaE = 69.246 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.180 kT | heat = 44.761 kT | DeltaE = 43.583 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.441 kT | heat = -44.421 kT | DeltaE = -48.863 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -10.546 kT | heat = 40.356 kT | DeltaE = 29.820 20.063 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.224 kT | heat = 18.036 kT | DeltaE = 17.813 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.075 kT | heat = 0.982 kT | DeltaE = 0.908 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.418 kT | heat = 15.186 kT | DeltaE = 15.604 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.146 kT | heat = 31.473 kT | DeltaE = 31.619 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.662 kT | heat = 26.938 kT | DeltaE = 27.600 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.183 kT | heat = 65.568 kT | DeltaE = 65.752 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.150 kT | heat = -40.534 kT | DeltaE = -40.683 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.115 kT | heat = 50.100 kT | DeltaE = 50.216 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.175 kT | heat = -23.798 kT | DeltaE = -23.972 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.929 kT | heat = 11.350 kT | DeltaE = 12.281 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 4.125 kT | heat = -8.175 kT | DeltaE = -4.046 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 11.320 kT | heat = -28.488 kT | DeltaE = -17.165 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 12.506 kT | heat = 24.857 kT | DeltaE = 37.365 20.418 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.235 kT | heat = 14.736 kT | DeltaE = 14.502 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.071 kT | heat = -1.685 kT | DeltaE = -1.615 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.674 kT | heat = -27.961 kT | DeltaE = -27.287 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.708 kT | heat = -5.301 kT | DeltaE = -4.592 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.184 kT | heat = 10.864 kT | DeltaE = 11.049 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.953 kT | heat = 31.355 kT | DeltaE = 33.309 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.197 kT | heat = 42.970 kT | DeltaE = 42.774 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.391 kT | heat = -49.493 kT | DeltaE = -48.100 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.659 kT | heat = -7.328 kT | DeltaE = -6.667 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.025 kT | heat = 50.535 kT | DeltaE = 52.565 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.491 kT | heat = 78.194 kT | DeltaE = 77.706 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.788 kT | heat = 62.053 kT | DeltaE = 64.848 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.765 kT | heat = 5.469 kT | DeltaE = 9.238 20.041 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.508 kT | heat = 1.967 kT | DeltaE = 1.460 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.185 kT | heat = 7.759 kT | DeltaE = 7.945 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.577 kT | heat = 59.129 kT | DeltaE = 61.706 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.104 kT | heat = 85.523 kT | DeltaE = 87.627 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.879 kT | heat = 54.553 kT | DeltaE = 56.433 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.454 kT | heat = 67.742 kT | DeltaE = 70.196 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.722 kT | heat = 30.646 kT | DeltaE = 31.369 timestep = 4.000 fs | nsteps = 128 | pseudowork = 6.013 kT | heat = 65.206 kT | DeltaE = 71.222 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.239 kT | heat = 21.041 kT | DeltaE = 26.283 timestep = 4.000 fs | nsteps = 512 | pseudowork = 10.163 kT | heat = 16.495 kT | DeltaE = 26.662 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 22.046 kT | heat = 75.113 kT | DeltaE = 97.159 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 38.271 kT | heat = -19.030 kT | DeltaE = 19.238 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 75.206 kT | heat = -85.911 kT | DeltaE = -10.713 20.067 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.302 kT | heat = 7.778 kT | DeltaE = 8.080 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.868 kT | heat = 19.347 kT | DeltaE = 24.216 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.299 kT | heat = 62.633 kT | DeltaE = 65.933 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.860 kT | heat = 54.687 kT | DeltaE = 57.547 timestep = 5.000 fs | nsteps = 16 | pseudowork = 6.791 kT | heat = 91.346 kT | DeltaE = 98.138 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.250 kT | heat = 14.651 kT | DeltaE = 20.902 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.462 kT | heat = -24.520 kT | DeltaE = -16.057 timestep = 5.000 fs | nsteps = 128 | pseudowork = 12.117 kT | heat = -4.993 kT | DeltaE = 7.126 timestep = 5.000 fs | nsteps = 256 | pseudowork = 24.336 kT | heat = -36.694 kT | DeltaE = -12.356 timestep = 5.000 fs | nsteps = 512 | pseudowork = 33.134 kT | heat = 34.651 kT | DeltaE = 67.785 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 44.254 kT | heat = 22.749 kT | DeltaE = 67.002 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 86.183 kT | heat = -65.646 kT | DeltaE = 20.539 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 162.323 kT | heat = -140.139 kT | DeltaE = 22.192 20.422 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.912 kT | heat = 43.033 kT | DeltaE = 46.945 timestep = 6.000 fs | nsteps = 2 | pseudowork = 9.746 kT | heat = 74.151 kT | DeltaE = 83.897 timestep = 6.000 fs | nsteps = 4 | pseudowork = 8.786 kT | heat = 72.540 kT | DeltaE = 81.326 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.770 kT | heat = 39.583 kT | DeltaE = 45.353 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.829 kT | heat = 120.426 kT | DeltaE = 130.255 timestep = 6.000 fs | nsteps = 32 | pseudowork = 15.354 kT | heat = 73.343 kT | DeltaE = 88.697 timestep = 6.000 fs | nsteps = 64 | pseudowork = 20.955 kT | heat = -21.998 kT | DeltaE = -1.043 timestep = 6.000 fs | nsteps = 128 | pseudowork = 29.587 kT | heat = -6.038 kT | DeltaE = 23.549 timestep = 6.000 fs | nsteps = 256 | pseudowork = 41.747 kT | heat = -68.148 kT | DeltaE = -26.399 timestep = 6.000 fs | nsteps = 512 | pseudowork = 76.429 kT | heat = -94.425 kT | DeltaE = -17.995 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 153.353 kT | heat = -114.167 kT | DeltaE = 39.188 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 282.538 kT | heat = -232.514 kT | DeltaE = 50.023 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 538.778 kT | heat = -516.956 kT | DeltaE = 21.819 20.094 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.501 kT | heat = 36.914 kT | DeltaE = 45.415 timestep = 7.000 fs | nsteps = 2 | pseudowork = 13.173 kT | heat = 8.137 kT | DeltaE = 21.310 timestep = 7.000 fs | nsteps = 4 | pseudowork = 19.311 kT | heat = 69.441 kT | DeltaE = 88.752 timestep = 7.000 fs | nsteps = 8 | pseudowork = 19.959 kT | heat = 39.597 kT | DeltaE = 59.556 timestep = 7.000 fs | nsteps = 16 | pseudowork = 22.861 kT | heat = 58.896 kT | DeltaE = 81.757 timestep = 7.000 fs | nsteps = 32 | pseudowork = 25.935 kT | heat = 14.440 kT | DeltaE = 40.374 timestep = 7.000 fs | nsteps = 64 | pseudowork = 36.316 kT | heat = 34.876 kT | DeltaE = 71.191 timestep = 7.000 fs | nsteps = 128 | pseudowork = 51.546 kT | heat = -34.078 kT | DeltaE = 17.467 timestep = 7.000 fs | nsteps = 256 | pseudowork = 114.538 kT | heat = 28.000 kT | DeltaE = 142.536 timestep = 7.000 fs | nsteps = 512 | pseudowork = 197.705 kT | heat = -182.617 kT | DeltaE = 15.089 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 424.054 kT | heat = -355.848 kT | DeltaE = 68.208 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 799.838 kT | heat = -722.256 kT | DeltaE = 77.583 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1567.210 kT | heat = -1560.279 kT | DeltaE = 6.930 20.061 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 12.447 kT | heat = -7.782 kT | DeltaE = 4.665 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.676 kT | heat = 48.019 kT | DeltaE = 64.695 timestep = 8.000 fs | nsteps = 4 | pseudowork = 18.430 kT | heat = 54.094 kT | DeltaE = 72.525 timestep = 8.000 fs | nsteps = 8 | pseudowork = 34.919 kT | heat = 84.891 kT | DeltaE = 119.810 timestep = 8.000 fs | nsteps = 16 | pseudowork = 55.033 kT | heat = 108.082 kT | DeltaE = 163.115 timestep = 8.000 fs | nsteps = 32 | pseudowork = 54.019 kT | heat = -24.966 kT | DeltaE = 29.054 timestep = 8.000 fs | nsteps = 64 | pseudowork = 92.296 kT | heat = -16.021 kT | DeltaE = 76.276 timestep = 8.000 fs | nsteps = 128 | pseudowork = 189.071 kT | heat = 52.083 kT | DeltaE = 241.158 timestep = 8.000 fs | nsteps = 256 | pseudowork = 288.536 kT | heat = -165.842 kT | DeltaE = 122.696 timestep = 8.000 fs | nsteps = 512 | pseudowork = 559.905 kT | heat = -484.342 kT | DeltaE = 75.563 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1098.778 kT | heat = -987.040 kT | DeltaE = 111.737 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2179.166 kT | heat = -2088.488 kT | DeltaE = 90.678 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4292.407 kT | heat = -4254.078 kT | DeltaE = 38.330 20.447 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 42.379 kT | heat = 8.436 kT | DeltaE = 50.815 timestep = 9.000 fs | nsteps = 2 | pseudowork = 45.440 kT | heat = 58.983 kT | DeltaE = 104.423 timestep = 9.000 fs | nsteps = 4 | pseudowork = 55.533 kT | heat = 49.584 kT | DeltaE = 105.117 timestep = 9.000 fs | nsteps = 8 | pseudowork = 66.583 kT | heat = 28.149 kT | DeltaE = 94.733 timestep = 9.000 fs | nsteps = 16 | pseudowork = 87.869 kT | heat = 76.288 kT | DeltaE = 164.157 timestep = 9.000 fs | nsteps = 32 | pseudowork = 157.065 kT | heat = 66.404 kT | DeltaE = 223.470 timestep = 9.000 fs | nsteps = 64 | pseudowork = 235.017 kT | heat = -75.401 kT | DeltaE = 159.617 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.038 s 242.425 s elapsed this iteration GHMC sample 10 / 1000 | accepted 9890 / 10000 (98.900 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.013 kT | heat = 1.782 kT | DeltaE = 1.796 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.003 kT | heat = -1.818 kT | DeltaE = -1.814 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.012 kT | heat = -17.628 kT | DeltaE = -17.639 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.010 kT | heat = -31.833 kT | DeltaE = -31.824 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.047 kT | heat = -11.315 kT | DeltaE = -11.269 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.050 kT | heat = -28.045 kT | DeltaE = -27.996 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.058 kT | heat = -48.468 kT | DeltaE = -48.528 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.186 kT | heat = 1.086 kT | DeltaE = 0.898 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.372 kT | heat = -105.005 kT | DeltaE = -103.634 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.881 kT | heat = -77.644 kT | DeltaE = -73.765 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.442 kT | heat = -34.026 kT | DeltaE = -28.584 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.084 kT | heat = -63.565 kT | DeltaE = -53.483 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 30.955 kT | heat = -146.271 kT | DeltaE = -115.323 20.060 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.016 kT | heat = -2.015 kT | DeltaE = -1.998 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.046 kT | heat = 8.451 kT | DeltaE = 8.497 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.067 kT | heat = -3.207 kT | DeltaE = -3.140 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.139 kT | heat = 21.050 kT | DeltaE = 21.188 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.097 kT | heat = 39.756 kT | DeltaE = 39.852 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.286 kT | heat = 2.064 kT | DeltaE = 1.777 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.285 kT | heat = -7.857 kT | DeltaE = -7.574 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.638 kT | heat = -81.572 kT | DeltaE = -80.936 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.383 kT | heat = -68.496 kT | DeltaE = -68.881 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.695 kT | heat = -1.268 kT | DeltaE = -1.965 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.291 kT | heat = -20.320 kT | DeltaE = -19.030 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.279 kT | heat = -38.389 kT | DeltaE = -33.114 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.508 kT | heat = -86.688 kT | DeltaE = -84.178 20.071 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.073 kT | heat = 24.070 kT | DeltaE = 24.142 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.117 kT | heat = 7.138 kT | DeltaE = 7.255 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.106 kT | heat = 33.868 kT | DeltaE = 33.975 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.056 kT | heat = 51.600 kT | DeltaE = 51.655 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.007 kT | heat = 11.656 kT | DeltaE = 11.649 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.098 kT | heat = 23.588 kT | DeltaE = 23.491 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.434 kT | heat = 12.781 kT | DeltaE = 12.346 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.996 kT | heat = -131.014 kT | DeltaE = -132.010 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.321 kT | heat = -55.690 kT | DeltaE = -56.010 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.296 kT | heat = -17.431 kT | DeltaE = -17.135 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.842 kT | heat = -50.778 kT | DeltaE = -52.618 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.560 kT | heat = -24.240 kT | DeltaE = -25.796 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.807 kT | heat = 30.462 kT | DeltaE = 27.657 20.079 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.209 kT | heat = -8.443 kT | DeltaE = -8.234 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.334 kT | heat = -0.903 kT | DeltaE = -0.568 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.413 kT | heat = -19.950 kT | DeltaE = -19.537 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.076 kT | heat = 0.450 kT | DeltaE = 0.527 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.497 kT | heat = -67.054 kT | DeltaE = -67.551 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.510 kT | heat = -45.890 kT | DeltaE = -46.399 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.583 kT | heat = -117.945 kT | DeltaE = -118.527 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.730 kT | heat = -100.632 kT | DeltaE = -101.362 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.564 kT | heat = -52.281 kT | DeltaE = -53.846 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.551 kT | heat = -31.491 kT | DeltaE = -34.041 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.795 kT | heat = -19.551 kT | DeltaE = -22.343 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.771 kT | heat = -40.217 kT | DeltaE = -44.987 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -8.083 kT | heat = 38.782 kT | DeltaE = 30.700 20.071 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.303 kT | heat = -11.826 kT | DeltaE = -11.522 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.123 kT | heat = -6.044 kT | DeltaE = -5.920 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.228 kT | heat = -26.466 kT | DeltaE = -26.694 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.229 kT | heat = 7.484 kT | DeltaE = 7.256 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.488 kT | heat = -7.258 kT | DeltaE = -7.746 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.393 kT | heat = 23.676 kT | DeltaE = 24.071 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.405 kT | heat = -69.825 kT | DeltaE = -70.229 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.122 kT | heat = -26.895 kT | DeltaE = -26.773 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.623 kT | heat = 24.861 kT | DeltaE = 26.484 timestep = 2.500 fs | nsteps = 512 | pseudowork = 4.233 kT | heat = 47.002 kT | DeltaE = 51.235 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.706 kT | heat = -36.527 kT | DeltaE = -32.823 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 5.803 kT | heat = -17.000 kT | DeltaE = -11.198 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 5.245 kT | heat = 9.045 kT | DeltaE = 14.292 20.069 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.339 kT | heat = -24.249 kT | DeltaE = -23.909 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.283 kT | heat = -10.287 kT | DeltaE = -10.004 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.102 kT | heat = 2.862 kT | DeltaE = 2.761 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.521 kT | heat = 15.070 kT | DeltaE = 14.549 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.120 kT | heat = 44.778 kT | DeltaE = 45.898 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.206 kT | heat = -3.357 kT | DeltaE = -3.562 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.446 kT | heat = 16.271 kT | DeltaE = 14.826 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.091 kT | heat = -80.998 kT | DeltaE = -82.088 timestep = 3.000 fs | nsteps = 256 | pseudowork = -2.974 kT | heat = -80.802 kT | DeltaE = -83.775 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.039 kT | heat = -96.771 kT | DeltaE = -96.731 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.375 kT | heat = -64.562 kT | DeltaE = -64.940 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -0.593 kT | heat = -49.662 kT | DeltaE = -50.256 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.927 kT | heat = -8.551 kT | DeltaE = -4.624 20.072 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.368 kT | heat = 3.653 kT | DeltaE = 5.022 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.101 kT | heat = -13.827 kT | DeltaE = -12.726 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.095 kT | heat = 14.940 kT | DeltaE = 18.036 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.762 kT | heat = 27.528 kT | DeltaE = 28.291 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.833 kT | heat = 29.497 kT | DeltaE = 32.331 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.585 kT | heat = 50.475 kT | DeltaE = 53.060 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.661 kT | heat = 7.269 kT | DeltaE = 7.931 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.852 kT | heat = -61.518 kT | DeltaE = -59.665 timestep = 4.000 fs | nsteps = 256 | pseudowork = 0.610 kT | heat = -7.732 kT | DeltaE = -7.121 timestep = 4.000 fs | nsteps = 512 | pseudowork = -0.054 kT | heat = -29.838 kT | DeltaE = -29.892 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 1.939 kT | heat = -12.290 kT | DeltaE = -10.349 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 21.586 kT | heat = -71.187 kT | DeltaE = -49.605 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 51.366 kT | heat = -44.362 kT | DeltaE = 6.994 20.067 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 4.320 kT | heat = 21.431 kT | DeltaE = 25.751 timestep = 5.000 fs | nsteps = 2 | pseudowork = 6.325 kT | heat = 19.564 kT | DeltaE = 25.889 timestep = 5.000 fs | nsteps = 4 | pseudowork = -1.407 kT | heat = 26.260 kT | DeltaE = 24.854 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.651 kT | heat = 5.744 kT | DeltaE = 6.395 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.754 kT | heat = 61.050 kT | DeltaE = 62.805 timestep = 5.000 fs | nsteps = 32 | pseudowork = 0.614 kT | heat = 9.389 kT | DeltaE = 10.004 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.076 kT | heat = -75.830 kT | DeltaE = -72.754 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.221 kT | heat = -68.422 kT | DeltaE = -61.200 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.704 kT | heat = -3.749 kT | DeltaE = 9.960 timestep = 5.000 fs | nsteps = 512 | pseudowork = 32.383 kT | heat = -72.532 kT | DeltaE = -40.143 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 51.253 kT | heat = -98.266 kT | DeltaE = -47.010 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 85.732 kT | heat = -65.979 kT | DeltaE = 19.754 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 150.056 kT | heat = -89.601 kT | DeltaE = 60.463 20.071 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.409 kT | heat = 32.513 kT | DeltaE = 37.922 timestep = 6.000 fs | nsteps = 2 | pseudowork = 8.290 kT | heat = 87.839 kT | DeltaE = 96.129 timestep = 6.000 fs | nsteps = 4 | pseudowork = 10.374 kT | heat = 70.235 kT | DeltaE = 80.609 timestep = 6.000 fs | nsteps = 8 | pseudowork = 11.216 kT | heat = 67.344 kT | DeltaE = 78.561 timestep = 6.000 fs | nsteps = 16 | pseudowork = 5.975 kT | heat = -8.755 kT | DeltaE = -2.779 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.726 kT | heat = 13.105 kT | DeltaE = 26.831 timestep = 6.000 fs | nsteps = 64 | pseudowork = 12.246 kT | heat = -34.187 kT | DeltaE = -21.941 timestep = 6.000 fs | nsteps = 128 | pseudowork = 26.553 kT | heat = -44.405 kT | DeltaE = -17.851 timestep = 6.000 fs | nsteps = 256 | pseudowork = 52.673 kT | heat = -32.668 kT | DeltaE = 20.005 timestep = 6.000 fs | nsteps = 512 | pseudowork = 97.051 kT | heat = -137.099 kT | DeltaE = -40.049 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 153.182 kT | heat = -174.177 kT | DeltaE = -20.993 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 263.482 kT | heat = -275.038 kT | DeltaE = -11.555 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 505.246 kT | heat = -518.753 kT | DeltaE = -13.506 20.078 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 7.403 kT | heat = 44.360 kT | DeltaE = 51.763 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.228 kT | heat = 30.530 kT | DeltaE = 42.758 timestep = 7.000 fs | nsteps = 4 | pseudowork = 10.674 kT | heat = 82.580 kT | DeltaE = 93.254 timestep = 7.000 fs | nsteps = 8 | pseudowork = 6.394 kT | heat = -27.630 kT | DeltaE = -21.235 timestep = 7.000 fs | nsteps = 16 | pseudowork = 8.916 kT | heat = 1.087 kT | DeltaE = 10.004 timestep = 7.000 fs | nsteps = 32 | pseudowork = 24.591 kT | heat = -30.360 kT | DeltaE = -5.768 timestep = 7.000 fs | nsteps = 64 | pseudowork = 27.174 kT | heat = -36.697 kT | DeltaE = -9.522 timestep = 7.000 fs | nsteps = 128 | pseudowork = 68.723 kT | heat = -72.223 kT | DeltaE = -3.500 timestep = 7.000 fs | nsteps = 256 | pseudowork = 99.098 kT | heat = -131.324 kT | DeltaE = -32.227 timestep = 7.000 fs | nsteps = 512 | pseudowork = 218.229 kT | heat = -186.652 kT | DeltaE = 31.579 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 410.844 kT | heat = -367.922 kT | DeltaE = 42.924 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 729.862 kT | heat = -736.904 kT | DeltaE = -7.037 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1506.240 kT | heat = -1460.067 kT | DeltaE = 46.179 20.072 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 19.805 kT | heat = 20.707 kT | DeltaE = 40.512 timestep = 8.000 fs | nsteps = 2 | pseudowork = 21.453 kT | heat = 24.729 kT | DeltaE = 46.182 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.438 kT | heat = 59.643 kT | DeltaE = 83.081 timestep = 8.000 fs | nsteps = 8 | pseudowork = 33.296 kT | heat = 75.157 kT | DeltaE = 108.453 timestep = 8.000 fs | nsteps = 16 | pseudowork = 46.733 kT | heat = 42.779 kT | DeltaE = 89.513 timestep = 8.000 fs | nsteps = 32 | pseudowork = 40.954 kT | heat = -69.788 kT | DeltaE = -28.833 timestep = 8.000 fs | nsteps = 64 | pseudowork = 93.138 kT | heat = -5.659 kT | DeltaE = 87.479 timestep = 8.000 fs | nsteps = 128 | pseudowork = 143.073 kT | heat = -10.856 kT | DeltaE = 132.218 timestep = 8.000 fs | nsteps = 256 | pseudowork = 277.698 kT | heat = -222.050 kT | DeltaE = 55.650 timestep = 8.000 fs | nsteps = 512 | pseudowork = 560.504 kT | heat = -380.773 kT | DeltaE = 179.731 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1022.458 kT | heat = -943.480 kT | DeltaE = 78.978 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2004.233 kT | heat = -1960.752 kT | DeltaE = 43.486 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3925.058 kT | heat = -3878.792 kT | DeltaE = 46.274 20.075 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 36.687 kT | heat = -1.082 kT | DeltaE = 35.606 timestep = 9.000 fs | nsteps = 2 | pseudowork = 34.466 kT | heat = 37.774 kT | DeltaE = 72.240 timestep = 9.000 fs | nsteps = 4 | pseudowork = 28.876 kT | heat = 34.068 kT | DeltaE = 62.945 timestep = 9.000 fs | nsteps = 8 | pseudowork = 62.804 kT | heat = 120.223 kT | DeltaE = 183.028 timestep = 9.000 fs | nsteps = 16 | pseudowork = 87.526 kT | heat = 30.672 kT | DeltaE = 118.198 timestep = 9.000 fs | nsteps = 32 | pseudowork = 155.840 kT | heat = -37.136 kT | DeltaE = 118.705 timestep = 9.000 fs | nsteps = 64 | pseudowork = 260.654 kT | heat = -95.154 kT | DeltaE = 165.501 timestep = 9.000 fs | nsteps = 128 | pseudowork = 439.356 kT | heat = -326.166 kT | DeltaE = 113.189 timestep = 9.000 fs | nsteps = 256 | pseudowork = 780.133 kT | heat = -674.407 kT | DeltaE = 105.725 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.976 s 241.009 s elapsed this iteration GHMC sample 11 / 1000 | accepted 9852 / 10000 (98.520 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.013 kT | heat = 5.435 kT | DeltaE = 5.448 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.026 kT | heat = 20.665 kT | DeltaE = 20.691 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.066 kT | heat = 19.380 kT | DeltaE = 19.446 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.116 kT | heat = 26.842 kT | DeltaE = 26.957 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.323 kT | heat = 51.355 kT | DeltaE = 51.678 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.397 kT | heat = 71.990 kT | DeltaE = 72.388 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.586 kT | heat = 37.569 kT | DeltaE = 38.155 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.471 kT | heat = 14.707 kT | DeltaE = 15.177 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.880 kT | heat = 70.558 kT | DeltaE = 71.438 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.184 kT | heat = -8.910 kT | DeltaE = -5.726 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.591 kT | heat = 25.034 kT | DeltaE = 32.622 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 13.022 kT | heat = 144.925 kT | DeltaE = 157.942 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 25.945 kT | heat = 28.192 kT | DeltaE = 54.134 20.407 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.017 kT | heat = -17.750 kT | DeltaE = -17.733 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.066 kT | heat = -19.277 kT | DeltaE = -19.211 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.070 kT | heat = -3.061 kT | DeltaE = -2.991 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.088 kT | heat = -17.907 kT | DeltaE = -17.819 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.157 kT | heat = 35.682 kT | DeltaE = 35.839 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.182 kT | heat = 59.318 kT | DeltaE = 59.500 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.335 kT | heat = 14.139 kT | DeltaE = 14.474 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.125 kT | heat = 70.617 kT | DeltaE = 70.741 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.531 kT | heat = 41.697 kT | DeltaE = 43.225 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.451 kT | heat = 92.023 kT | DeltaE = 94.468 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 4.951 kT | heat = 26.619 kT | DeltaE = 31.568 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.331 kT | heat = 65.520 kT | DeltaE = 70.849 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 12.360 kT | heat = 5.128 kT | DeltaE = 17.482 20.055 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.064 kT | heat = -2.485 kT | DeltaE = -2.549 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.076 kT | heat = -9.140 kT | DeltaE = -9.216 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.094 kT | heat = -11.697 kT | DeltaE = -11.792 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.069 kT | heat = -5.830 kT | DeltaE = -5.762 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.095 kT | heat = -13.987 kT | DeltaE = -13.891 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.227 kT | heat = 8.938 kT | DeltaE = 9.165 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.238 kT | heat = 68.571 kT | DeltaE = 68.809 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.354 kT | heat = 24.159 kT | DeltaE = 24.514 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.417 kT | heat = 28.160 kT | DeltaE = 28.579 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.022 kT | heat = -13.467 kT | DeltaE = -13.487 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.065 kT | heat = 31.382 kT | DeltaE = 30.316 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.138 kT | heat = 34.785 kT | DeltaE = 33.650 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -8.608 kT | heat = 52.711 kT | DeltaE = 44.101 20.064 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.073 kT | heat = 3.513 kT | DeltaE = 3.439 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.139 kT | heat = 22.730 kT | DeltaE = 22.591 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.136 kT | heat = 85.019 kT | DeltaE = 85.155 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.635 kT | heat = 48.969 kT | DeltaE = 49.604 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.077 kT | heat = 34.272 kT | DeltaE = 34.350 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.064 kT | heat = 39.461 kT | DeltaE = 39.397 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.175 kT | heat = 3.469 kT | DeltaE = 3.294 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.036 kT | heat = 47.866 kT | DeltaE = 47.829 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.131 kT | heat = 31.310 kT | DeltaE = 32.441 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.310 kT | heat = 17.600 kT | DeltaE = 17.913 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.683 kT | heat = -7.903 kT | DeltaE = -8.581 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.664 kT | heat = 22.203 kT | DeltaE = 17.543 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.408 kT | heat = 22.306 kT | DeltaE = 19.904 20.438 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.241 kT | heat = -15.016 kT | DeltaE = -15.256 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.195 kT | heat = 14.807 kT | DeltaE = 14.611 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.436 kT | heat = -1.599 kT | DeltaE = -1.163 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.283 kT | heat = 26.804 kT | DeltaE = 27.087 timestep = 2.500 fs | nsteps = 16 | pseudowork = 1.032 kT | heat = 14.093 kT | DeltaE = 15.125 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.004 kT | heat = 131.241 kT | DeltaE = 132.246 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.538 kT | heat = 125.505 kT | DeltaE = 126.044 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.584 kT | heat = 101.225 kT | DeltaE = 102.810 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.402 kT | heat = 54.551 kT | DeltaE = 55.957 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.337 kT | heat = 65.288 kT | DeltaE = 65.630 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.532 kT | heat = 58.556 kT | DeltaE = 60.093 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.227 kT | heat = 24.761 kT | DeltaE = 23.537 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -5.195 kT | heat = -40.303 kT | DeltaE = -45.487 20.109 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.182 kT | heat = -2.821 kT | DeltaE = -3.004 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.232 kT | heat = -0.518 kT | DeltaE = -0.751 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.821 kT | heat = 14.000 kT | DeltaE = 14.821 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.059 kT | heat = 66.652 kT | DeltaE = 66.592 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.919 kT | heat = 84.562 kT | DeltaE = 85.479 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.960 kT | heat = 8.694 kT | DeltaE = 7.733 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.304 kT | heat = 65.571 kT | DeltaE = 65.266 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.679 kT | heat = 27.728 kT | DeltaE = 26.048 timestep = 3.000 fs | nsteps = 256 | pseudowork = -2.651 kT | heat = 68.985 kT | DeltaE = 66.333 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.302 kT | heat = 85.024 kT | DeltaE = 83.720 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 0.777 kT | heat = -2.132 kT | DeltaE = -1.356 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 8.305 kT | heat = 44.922 kT | DeltaE = 53.222 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 11.379 kT | heat = 93.050 kT | DeltaE = 104.430 20.084 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.847 kT | heat = -11.015 kT | DeltaE = -11.863 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.483 kT | heat = -12.860 kT | DeltaE = -12.376 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.077 kT | heat = -32.296 kT | DeltaE = -31.219 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.897 kT | heat = 17.996 kT | DeltaE = 19.893 timestep = 4.000 fs | nsteps = 16 | pseudowork = 4.825 kT | heat = 55.101 kT | DeltaE = 59.926 timestep = 4.000 fs | nsteps = 32 | pseudowork = 6.753 kT | heat = 136.205 kT | DeltaE = 142.959 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.530 kT | heat = 65.052 kT | DeltaE = 68.583 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.775 kT | heat = -6.681 kT | DeltaE = -3.906 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.763 kT | heat = 7.127 kT | DeltaE = 12.889 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.952 kT | heat = -19.295 kT | DeltaE = -13.344 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 6.060 kT | heat = 0.823 kT | DeltaE = 6.880 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 21.701 kT | heat = -22.862 kT | DeltaE = -1.163 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 45.163 kT | heat = 8.180 kT | DeltaE = 53.334 20.437 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.030 kT | heat = -5.880 kT | DeltaE = -5.911 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.963 kT | heat = -2.953 kT | DeltaE = -0.990 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.339 kT | heat = 10.511 kT | DeltaE = 11.849 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.945 kT | heat = 80.864 kT | DeltaE = 85.809 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.844 kT | heat = 57.755 kT | DeltaE = 63.598 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.166 kT | heat = 34.727 kT | DeltaE = 40.893 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.185 kT | heat = 41.638 kT | DeltaE = 48.822 timestep = 5.000 fs | nsteps = 128 | pseudowork = 12.037 kT | heat = 41.141 kT | DeltaE = 53.176 timestep = 5.000 fs | nsteps = 256 | pseudowork = 19.304 kT | heat = 99.006 kT | DeltaE = 118.309 timestep = 5.000 fs | nsteps = 512 | pseudowork = 22.283 kT | heat = 61.920 kT | DeltaE = 84.200 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 47.921 kT | heat = -66.872 kT | DeltaE = -18.953 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 100.772 kT | heat = -153.668 kT | DeltaE = -52.898 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 201.487 kT | heat = -135.651 kT | DeltaE = 65.841 20.081 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.386 kT | heat = -4.614 kT | DeltaE = -4.228 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.062 kT | heat = 25.722 kT | DeltaE = 31.783 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.456 kT | heat = 36.174 kT | DeltaE = 41.629 timestep = 6.000 fs | nsteps = 8 | pseudowork = 11.371 kT | heat = 158.342 kT | DeltaE = 169.712 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.330 kT | heat = 56.195 kT | DeltaE = 65.524 timestep = 6.000 fs | nsteps = 32 | pseudowork = 9.391 kT | heat = 89.640 kT | DeltaE = 99.031 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.612 kT | heat = 3.819 kT | DeltaE = 21.431 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.026 kT | heat = 119.027 kT | DeltaE = 146.054 timestep = 6.000 fs | nsteps = 256 | pseudowork = 40.903 kT | heat = 132.480 kT | DeltaE = 173.383 timestep = 6.000 fs | nsteps = 512 | pseudowork = 80.731 kT | heat = 31.824 kT | DeltaE = 112.554 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 128.870 kT | heat = -30.338 kT | DeltaE = 98.533 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 260.226 kT | heat = -172.272 kT | DeltaE = 87.957 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 531.895 kT | heat = -492.992 kT | DeltaE = 38.895 20.094 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.202 kT | heat = 10.453 kT | DeltaE = 16.655 timestep = 7.000 fs | nsteps = 2 | pseudowork = 9.610 kT | heat = 0.852 kT | DeltaE = 10.462 timestep = 7.000 fs | nsteps = 4 | pseudowork = 11.600 kT | heat = 42.315 kT | DeltaE = 53.915 timestep = 7.000 fs | nsteps = 8 | pseudowork = 23.703 kT | heat = 108.385 kT | DeltaE = 132.087 timestep = 7.000 fs | nsteps = 16 | pseudowork = 22.367 kT | heat = 95.018 kT | DeltaE = 117.385 timestep = 7.000 fs | nsteps = 32 | pseudowork = 26.624 kT | heat = 142.915 kT | DeltaE = 169.539 timestep = 7.000 fs | nsteps = 64 | pseudowork = 40.327 kT | heat = 68.441 kT | DeltaE = 108.768 timestep = 7.000 fs | nsteps = 128 | pseudowork = 63.085 kT | heat = 20.138 kT | DeltaE = 83.222 timestep = 7.000 fs | nsteps = 256 | pseudowork = 107.633 kT | heat = -14.332 kT | DeltaE = 93.299 timestep = 7.000 fs | nsteps = 512 | pseudowork = 204.462 kT | heat = -130.684 kT | DeltaE = 73.774 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 392.787 kT | heat = -358.011 kT | DeltaE = 34.772 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 752.682 kT | heat = -617.050 kT | DeltaE = 135.623 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1508.810 kT | heat = -1396.421 kT | DeltaE = 112.379 20.451 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 18.527 kT | heat = -4.388 kT | DeltaE = 14.140 timestep = 8.000 fs | nsteps = 2 | pseudowork = 14.395 kT | heat = 50.362 kT | DeltaE = 64.758 timestep = 8.000 fs | nsteps = 4 | pseudowork = 27.884 kT | heat = 86.144 kT | DeltaE = 114.028 timestep = 8.000 fs | nsteps = 8 | pseudowork = 37.220 kT | heat = 134.011 kT | DeltaE = 171.231 timestep = 8.000 fs | nsteps = 16 | pseudowork = 49.578 kT | heat = 140.440 kT | DeltaE = 190.018 timestep = 8.000 fs | nsteps = 32 | pseudowork = 58.372 kT | heat = 107.024 kT | DeltaE = 165.395 timestep = 8.000 fs | nsteps = 64 | pseudowork = 92.087 kT | heat = 47.678 kT | DeltaE = 139.765 timestep = 8.000 fs | nsteps = 128 | pseudowork = 159.352 kT | heat = -66.305 kT | DeltaE = 93.046 timestep = 8.000 fs | nsteps = 256 | pseudowork = 306.826 kT | heat = -187.578 kT | DeltaE = 119.248 timestep = 8.000 fs | nsteps = 512 | pseudowork = 587.322 kT | heat = -494.457 kT | DeltaE = 92.866 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1082.111 kT | heat = -864.475 kT | DeltaE = 217.638 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2139.843 kT | heat = -2057.252 kT | DeltaE = 82.590 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4173.715 kT | heat = -3995.591 kT | DeltaE = 178.112 20.090 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 45.250 kT | heat = 43.279 kT | DeltaE = 88.528 timestep = 9.000 fs | nsteps = 2 | pseudowork = 35.218 kT | heat = 77.104 kT | DeltaE = 112.322 timestep = 9.000 fs | nsteps = 4 | pseudowork = 63.817 kT | heat = 147.788 kT | DeltaE = 211.605 timestep = 9.000 fs | nsteps = 8 | pseudowork = 86.251 kT | heat = 123.208 kT | DeltaE = 209.459 timestep = 9.000 fs | nsteps = 16 | pseudowork = 113.466 kT | heat = 137.300 kT | DeltaE = 250.767 timestep = 9.000 fs | nsteps = 32 | pseudowork = 166.892 kT | heat = 49.992 kT | DeltaE = 216.884 timestep = 9.000 fs | nsteps = 64 | pseudowork = 238.191 kT | heat = -117.313 kT | DeltaE = 120.880 timestep = 9.000 fs | nsteps = 128 | pseudowork = 436.978 kT | heat = -100.124 kT | DeltaE = 336.857 timestep = 9.000 fs | nsteps = 256 | pseudowork = 777.074 kT | heat = -530.346 kT | DeltaE = 246.728 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.044 s 243.065 s elapsed this iteration GHMC sample 12 / 1000 | accepted 9882 / 10000 (98.820 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = 13.948 kT | DeltaE = 13.941 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.016 kT | heat = 19.495 kT | DeltaE = 19.511 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.021 kT | heat = 28.485 kT | DeltaE = 28.506 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.079 kT | heat = 19.466 kT | DeltaE = 19.544 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.024 kT | heat = 19.591 kT | DeltaE = 19.615 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.182 kT | heat = 25.257 kT | DeltaE = 25.075 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.798 kT | heat = -0.399 kT | DeltaE = -1.196 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.031 kT | heat = 15.788 kT | DeltaE = 16.822 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.614 kT | heat = -16.818 kT | DeltaE = -14.201 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.948 kT | heat = 2.444 kT | DeltaE = 6.396 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.654 kT | heat = 5.810 kT | DeltaE = 12.470 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 12.631 kT | heat = -20.011 kT | DeltaE = -7.377 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.785 kT | heat = 15.278 kT | DeltaE = 40.063 20.074 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.013 kT | heat = 12.407 kT | DeltaE = 12.393 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.012 kT | heat = -4.624 kT | DeltaE = -4.636 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.038 kT | heat = -23.232 kT | DeltaE = -23.194 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.135 kT | heat = 2.789 kT | DeltaE = 2.925 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.314 kT | heat = -20.610 kT | DeltaE = -20.296 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.385 kT | heat = -28.190 kT | DeltaE = -27.804 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.780 kT | heat = -35.407 kT | DeltaE = -34.625 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.857 kT | heat = 2.481 kT | DeltaE = 3.337 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.101 kT | heat = -41.746 kT | DeltaE = -40.644 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.236 kT | heat = 22.377 kT | DeltaE = 22.614 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.235 kT | heat = 5.487 kT | DeltaE = 5.254 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -3.873 kT | heat = 50.195 kT | DeltaE = 46.321 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -2.042 kT | heat = -18.051 kT | DeltaE = -20.091 20.137 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.016 kT | heat = -18.096 kT | DeltaE = -18.080 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.038 kT | heat = -24.609 kT | DeltaE = -24.570 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.012 kT | heat = -12.132 kT | DeltaE = -12.119 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.012 kT | heat = -16.630 kT | DeltaE = -16.642 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.491 kT | heat = 7.184 kT | DeltaE = 6.693 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.240 kT | heat = -26.480 kT | DeltaE = -26.719 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.311 kT | heat = -79.140 kT | DeltaE = -79.450 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.290 kT | heat = 22.076 kT | DeltaE = 21.787 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.267 kT | heat = -2.953 kT | DeltaE = -3.218 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.390 kT | heat = 58.749 kT | DeltaE = 59.141 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.048 kT | heat = 18.088 kT | DeltaE = 18.141 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.443 kT | heat = 45.898 kT | DeltaE = 43.459 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.728 kT | heat = -27.364 kT | DeltaE = -29.084 20.071 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.019 kT | heat = -3.257 kT | DeltaE = -3.237 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.099 kT | heat = -3.627 kT | DeltaE = -3.528 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.302 kT | heat = 19.803 kT | DeltaE = 20.105 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.378 kT | heat = 39.550 kT | DeltaE = 39.929 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.398 kT | heat = -7.458 kT | DeltaE = -7.059 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.217 kT | heat = -43.032 kT | DeltaE = -43.248 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.352 kT | heat = 44.552 kT | DeltaE = 44.906 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.155 kT | heat = 101.576 kT | DeltaE = 101.732 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.045 kT | heat = 61.661 kT | DeltaE = 62.708 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.482 kT | heat = 51.436 kT | DeltaE = 51.919 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.114 kT | heat = 75.505 kT | DeltaE = 75.395 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.091 kT | heat = 52.171 kT | DeltaE = 52.262 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 3.532 kT | heat = -21.500 kT | DeltaE = -17.965 20.440 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.100 kT | heat = 11.339 kT | DeltaE = 11.439 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.373 kT | heat = 11.158 kT | DeltaE = 11.532 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.683 kT | heat = 56.834 kT | DeltaE = 57.517 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.211 kT | heat = 11.432 kT | DeltaE = 11.644 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.631 kT | heat = 26.257 kT | DeltaE = 26.887 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.078 kT | heat = -20.457 kT | DeltaE = -19.378 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.100 kT | heat = -52.254 kT | DeltaE = -52.353 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.560 kT | heat = -54.261 kT | DeltaE = -53.701 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.306 kT | heat = -37.241 kT | DeltaE = -36.936 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.069 kT | heat = -28.300 kT | DeltaE = -29.372 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.333 kT | heat = -31.375 kT | DeltaE = -32.710 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.227 kT | heat = 19.130 kT | DeltaE = 20.360 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.269 kT | heat = 72.849 kT | DeltaE = 74.126 20.118 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.125 kT | heat = -7.644 kT | DeltaE = -7.518 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.370 kT | heat = -2.801 kT | DeltaE = -2.431 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.371 kT | heat = 22.041 kT | DeltaE = 22.412 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.607 kT | heat = -22.267 kT | DeltaE = -21.659 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.637 kT | heat = 16.650 kT | DeltaE = 17.287 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.166 kT | heat = -4.642 kT | DeltaE = -4.808 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.291 kT | heat = 4.047 kT | DeltaE = 4.338 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.522 kT | heat = -33.634 kT | DeltaE = -33.111 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.039 kT | heat = 53.430 kT | DeltaE = 53.470 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.075 kT | heat = -8.779 kT | DeltaE = -8.853 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -1.769 kT | heat = 60.039 kT | DeltaE = 58.271 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.533 kT | heat = 124.923 kT | DeltaE = 129.457 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 1.633 kT | heat = 39.431 kT | DeltaE = 41.060 20.063 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.752 kT | heat = 7.632 kT | DeltaE = 8.384 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.733 kT | heat = 17.410 kT | DeltaE = 19.144 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.800 kT | heat = 27.878 kT | DeltaE = 28.679 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.505 kT | heat = 4.455 kT | DeltaE = 5.961 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.333 kT | heat = 38.991 kT | DeltaE = 41.323 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.485 kT | heat = -15.605 kT | DeltaE = -14.120 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.359 kT | heat = 17.760 kT | DeltaE = 20.119 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.149 kT | heat = -4.050 kT | DeltaE = -1.902 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.468 kT | heat = 15.316 kT | DeltaE = 20.784 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.151 kT | heat = -22.410 kT | DeltaE = -11.258 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 16.434 kT | heat = 57.366 kT | DeltaE = 73.804 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 30.360 kT | heat = -8.681 kT | DeltaE = 21.685 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 55.873 kT | heat = -79.514 kT | DeltaE = -23.641 20.507 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.576 kT | heat = -12.598 kT | DeltaE = -11.021 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.988 kT | heat = -2.454 kT | DeltaE = -0.465 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.915 kT | heat = -24.317 kT | DeltaE = -22.401 timestep = 5.000 fs | nsteps = 8 | pseudowork = 6.512 kT | heat = 35.834 kT | DeltaE = 42.346 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.209 kT | heat = -20.930 kT | DeltaE = -17.722 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.798 kT | heat = 97.067 kT | DeltaE = 103.866 timestep = 5.000 fs | nsteps = 64 | pseudowork = 10.701 kT | heat = 21.271 kT | DeltaE = 31.973 timestep = 5.000 fs | nsteps = 128 | pseudowork = 21.264 kT | heat = 57.499 kT | DeltaE = 78.764 timestep = 5.000 fs | nsteps = 256 | pseudowork = 23.192 kT | heat = -24.701 kT | DeltaE = -1.507 timestep = 5.000 fs | nsteps = 512 | pseudowork = 42.449 kT | heat = 55.793 kT | DeltaE = 98.244 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 63.581 kT | heat = -19.106 kT | DeltaE = 44.476 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 129.520 kT | heat = -76.504 kT | DeltaE = 53.013 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 222.137 kT | heat = -177.201 kT | DeltaE = 44.933 20.145 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.801 kT | heat = 44.655 kT | DeltaE = 49.457 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.266 kT | heat = 33.451 kT | DeltaE = 39.717 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.637 kT | heat = 41.569 kT | DeltaE = 48.206 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.497 kT | heat = 28.273 kT | DeltaE = 35.770 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.198 kT | heat = -5.181 kT | DeltaE = 1.018 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.590 kT | heat = 99.917 kT | DeltaE = 111.507 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.587 kT | heat = 39.116 kT | DeltaE = 54.702 timestep = 6.000 fs | nsteps = 128 | pseudowork = 12.714 kT | heat = -2.665 kT | DeltaE = 10.050 timestep = 6.000 fs | nsteps = 256 | pseudowork = 33.924 kT | heat = 73.276 kT | DeltaE = 107.198 timestep = 6.000 fs | nsteps = 512 | pseudowork = 66.818 kT | heat = 68.827 kT | DeltaE = 135.644 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 122.088 kT | heat = -43.367 kT | DeltaE = 78.719 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 241.078 kT | heat = -109.253 kT | DeltaE = 131.824 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 527.275 kT | heat = -508.463 kT | DeltaE = 18.812 20.057 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.085 kT | heat = 2.968 kT | DeltaE = 14.053 timestep = 7.000 fs | nsteps = 2 | pseudowork = 11.774 kT | heat = 2.176 kT | DeltaE = 13.951 timestep = 7.000 fs | nsteps = 4 | pseudowork = 16.656 kT | heat = 51.645 kT | DeltaE = 68.301 timestep = 7.000 fs | nsteps = 8 | pseudowork = 21.106 kT | heat = 14.442 kT | DeltaE = 35.548 timestep = 7.000 fs | nsteps = 16 | pseudowork = 21.903 kT | heat = 53.612 kT | DeltaE = 75.515 timestep = 7.000 fs | nsteps = 32 | pseudowork = 29.369 kT | heat = -12.858 kT | DeltaE = 16.512 timestep = 7.000 fs | nsteps = 64 | pseudowork = 43.474 kT | heat = -7.179 kT | DeltaE = 36.295 timestep = 7.000 fs | nsteps = 128 | pseudowork = 70.447 kT | heat = -73.249 kT | DeltaE = -2.802 timestep = 7.000 fs | nsteps = 256 | pseudowork = 120.823 kT | heat = 15.190 kT | DeltaE = 136.013 timestep = 7.000 fs | nsteps = 512 | pseudowork = 227.739 kT | heat = -96.234 kT | DeltaE = 131.504 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 402.287 kT | heat = -307.799 kT | DeltaE = 94.492 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 768.666 kT | heat = -684.632 kT | DeltaE = 84.038 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1530.548 kT | heat = -1437.046 kT | DeltaE = 93.505 20.425 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 27.292 kT | heat = 34.105 kT | DeltaE = 61.397 timestep = 8.000 fs | nsteps = 2 | pseudowork = 28.136 kT | heat = 12.577 kT | DeltaE = 40.713 timestep = 8.000 fs | nsteps = 4 | pseudowork = 22.332 kT | heat = 25.695 kT | DeltaE = 48.028 timestep = 8.000 fs | nsteps = 8 | pseudowork = 32.403 kT | heat = 37.335 kT | DeltaE = 69.738 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.928 kT | heat = 83.622 kT | DeltaE = 122.550 timestep = 8.000 fs | nsteps = 32 | pseudowork = 60.261 kT | heat = 70.532 kT | DeltaE = 130.793 timestep = 8.000 fs | nsteps = 64 | pseudowork = 96.483 kT | heat = 47.040 kT | DeltaE = 143.523 timestep = 8.000 fs | nsteps = 128 | pseudowork = 147.745 kT | heat = 23.516 kT | DeltaE = 171.262 timestep = 8.000 fs | nsteps = 256 | pseudowork = 279.088 kT | heat = -43.210 kT | DeltaE = 235.880 timestep = 8.000 fs | nsteps = 512 | pseudowork = 495.671 kT | heat = -361.220 kT | DeltaE = 134.452 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1080.150 kT | heat = -957.089 kT | DeltaE = 123.065 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2048.241 kT | heat = -1814.912 kT | DeltaE = 233.331 timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.146 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 52.468 kT | heat = 24.346 kT | DeltaE = 76.813 timestep = 9.000 fs | nsteps = 2 | pseudowork = 39.152 kT | heat = 57.136 kT | DeltaE = 96.288 timestep = 9.000 fs | nsteps = 4 | pseudowork = 46.566 kT | heat = 51.196 kT | DeltaE = 97.762 timestep = 9.000 fs | nsteps = 8 | pseudowork = 62.893 kT | heat = 4.423 kT | DeltaE = 67.317 timestep = 9.000 fs | nsteps = 16 | pseudowork = 106.818 kT | heat = 62.764 kT | DeltaE = 169.582 timestep = 9.000 fs | nsteps = 32 | pseudowork = 155.103 kT | heat = 110.524 kT | DeltaE = 265.628 timestep = 9.000 fs | nsteps = 64 | pseudowork = 255.708 kT | heat = -85.823 kT | DeltaE = 169.885 timestep = 9.000 fs | nsteps = 128 | pseudowork = 459.021 kT | heat = -340.640 kT | DeltaE = 118.381 timestep = 9.000 fs | nsteps = 256 | pseudowork = 797.724 kT | heat = -638.813 kT | DeltaE = 158.909 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1531.777 kT | heat = -1305.310 kT | DeltaE = 226.466 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.061 s 242.950 s elapsed this iteration GHMC sample 13 / 1000 | accepted 9905 / 10000 (99.050 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.024 kT | heat = 5.910 kT | DeltaE = 5.935 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.057 kT | heat = 12.379 kT | DeltaE = 12.436 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.089 kT | heat = 24.889 kT | DeltaE = 24.978 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.222 kT | heat = 24.750 kT | DeltaE = 24.972 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.461 kT | heat = 30.816 kT | DeltaE = 31.278 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.853 kT | heat = 52.268 kT | DeltaE = 53.121 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.989 kT | heat = 50.008 kT | DeltaE = 50.998 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.724 kT | heat = 2.597 kT | DeltaE = 4.322 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.668 kT | heat = 28.159 kT | DeltaE = 29.828 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.266 kT | heat = -11.000 kT | DeltaE = -8.732 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.458 kT | heat = -2.958 kT | DeltaE = 3.504 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 17.079 kT | heat = 0.154 kT | DeltaE = 17.239 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 27.594 kT | heat = -122.136 kT | DeltaE = -94.539 20.092 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.073 kT | heat = 11.975 kT | DeltaE = 12.048 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.132 kT | heat = 16.232 kT | DeltaE = 16.364 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.186 kT | heat = 29.801 kT | DeltaE = 29.986 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.248 kT | heat = 36.397 kT | DeltaE = 36.644 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.231 kT | heat = 62.653 kT | DeltaE = 62.884 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.736 kT | heat = 80.632 kT | DeltaE = 81.368 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.360 kT | heat = 114.238 kT | DeltaE = 114.597 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.109 kT | heat = 17.918 kT | DeltaE = 19.028 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.295 kT | heat = 26.212 kT | DeltaE = 27.508 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.590 kT | heat = -26.387 kT | DeltaE = -24.796 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 5.134 kT | heat = -23.131 kT | DeltaE = -17.994 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 7.519 kT | heat = 2.061 kT | DeltaE = 9.582 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 11.542 kT | heat = 15.284 kT | DeltaE = 26.822 20.086 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.119 kT | heat = 6.271 kT | DeltaE = 6.390 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.180 kT | heat = 29.463 kT | DeltaE = 29.643 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.208 kT | heat = 56.795 kT | DeltaE = 57.003 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.112 kT | heat = 61.206 kT | DeltaE = 61.318 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.029 kT | heat = 101.964 kT | DeltaE = 101.992 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.064 kT | heat = 100.409 kT | DeltaE = 100.473 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.208 kT | heat = 16.322 kT | DeltaE = 16.113 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.668 kT | heat = -27.445 kT | DeltaE = -28.112 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.246 kT | heat = 5.143 kT | DeltaE = 3.899 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.906 kT | heat = 9.710 kT | DeltaE = 7.807 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.059 kT | heat = -77.024 kT | DeltaE = -78.080 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.410 kT | heat = 11.584 kT | DeltaE = 11.178 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.113 kT | heat = 9.548 kT | DeltaE = 9.443 20.438 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.182 kT | heat = -16.779 kT | DeltaE = -16.597 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.381 kT | heat = -28.644 kT | DeltaE = -28.263 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.510 kT | heat = 8.524 kT | DeltaE = 9.034 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.303 kT | heat = 80.947 kT | DeltaE = 81.250 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.527 kT | heat = 45.816 kT | DeltaE = 46.343 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.865 kT | heat = -4.771 kT | DeltaE = -3.908 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.612 kT | heat = 24.622 kT | DeltaE = 25.233 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.320 kT | heat = 10.169 kT | DeltaE = 9.848 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.344 kT | heat = 57.702 kT | DeltaE = 57.358 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.263 kT | heat = 37.277 kT | DeltaE = 36.013 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 1.576 kT | heat = 49.622 kT | DeltaE = 51.196 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.926 kT | heat = 8.790 kT | DeltaE = 10.713 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 1.718 kT | heat = -18.585 kT | DeltaE = -16.873 20.079 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.439 kT | heat = 17.794 kT | DeltaE = 18.234 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.865 kT | heat = 13.661 kT | DeltaE = 14.526 timestep = 2.500 fs | nsteps = 4 | pseudowork = 1.072 kT | heat = 28.299 kT | DeltaE = 29.371 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.695 kT | heat = 35.960 kT | DeltaE = 36.655 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.642 kT | heat = 13.830 kT | DeltaE = 14.472 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.366 kT | heat = -42.746 kT | DeltaE = -43.112 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.255 kT | heat = 14.699 kT | DeltaE = 14.444 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.476 kT | heat = 63.590 kT | DeltaE = 65.066 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.199 kT | heat = 50.655 kT | DeltaE = 51.853 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.688 kT | heat = -68.843 kT | DeltaE = -66.158 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.495 kT | heat = -36.839 kT | DeltaE = -36.348 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.843 kT | heat = 67.849 kT | DeltaE = 69.685 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.706 kT | heat = -7.227 kT | DeltaE = -4.525 20.074 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 1.080 kT | heat = 29.177 kT | DeltaE = 30.256 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.818 kT | heat = 38.484 kT | DeltaE = 40.303 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.701 kT | heat = 73.700 kT | DeltaE = 75.401 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.990 kT | heat = 36.903 kT | DeltaE = 37.893 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.828 kT | heat = 35.182 kT | DeltaE = 37.009 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.783 kT | heat = -64.120 kT | DeltaE = -63.337 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.615 kT | heat = 47.449 kT | DeltaE = 49.064 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.481 kT | heat = -2.530 kT | DeltaE = -0.050 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.876 kT | heat = -65.980 kT | DeltaE = -62.105 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.821 kT | heat = -59.998 kT | DeltaE = -59.181 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -1.629 kT | heat = 34.780 kT | DeltaE = 33.146 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.827 kT | heat = -36.486 kT | DeltaE = -30.663 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 5.324 kT | heat = -66.315 kT | DeltaE = -60.989 20.422 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 2.190 kT | heat = 27.437 kT | DeltaE = 29.627 timestep = 4.000 fs | nsteps = 2 | pseudowork = 3.756 kT | heat = 51.277 kT | DeltaE = 55.033 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.426 kT | heat = 110.604 kT | DeltaE = 114.030 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.692 kT | heat = 48.572 kT | DeltaE = 50.264 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.538 kT | heat = 43.693 kT | DeltaE = 45.230 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.962 kT | heat = 60.356 kT | DeltaE = 63.318 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.813 kT | heat = -16.985 kT | DeltaE = -16.172 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.932 kT | heat = 3.372 kT | DeltaE = 5.305 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.285 kT | heat = 16.560 kT | DeltaE = 18.846 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.478 kT | heat = 80.879 kT | DeltaE = 85.358 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 4.780 kT | heat = 25.860 kT | DeltaE = 30.642 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 12.688 kT | heat = -25.475 kT | DeltaE = -12.779 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 34.361 kT | heat = 5.525 kT | DeltaE = 39.897 20.064 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 5.087 kT | heat = 16.592 kT | DeltaE = 21.678 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.505 kT | heat = 55.196 kT | DeltaE = 60.701 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.137 kT | heat = 59.271 kT | DeltaE = 61.408 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.866 kT | heat = 86.678 kT | DeltaE = 89.544 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.421 kT | heat = 12.847 kT | DeltaE = 18.269 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.148 kT | heat = 11.197 kT | DeltaE = 15.345 timestep = 5.000 fs | nsteps = 64 | pseudowork = 11.913 kT | heat = 46.320 kT | DeltaE = 58.233 timestep = 5.000 fs | nsteps = 128 | pseudowork = 12.118 kT | heat = 30.428 kT | DeltaE = 42.546 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.701 kT | heat = -53.977 kT | DeltaE = -37.277 timestep = 5.000 fs | nsteps = 512 | pseudowork = 25.871 kT | heat = -6.536 kT | DeltaE = 19.332 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 48.623 kT | heat = 11.437 kT | DeltaE = 60.055 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 89.798 kT | heat = -46.503 kT | DeltaE = 43.293 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 196.918 kT | heat = -178.617 kT | DeltaE = 18.303 20.070 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 8.655 kT | heat = 30.314 kT | DeltaE = 38.969 timestep = 6.000 fs | nsteps = 2 | pseudowork = 9.985 kT | heat = 61.068 kT | DeltaE = 71.052 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.868 kT | heat = 54.290 kT | DeltaE = 61.158 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.098 kT | heat = 98.666 kT | DeltaE = 108.765 timestep = 6.000 fs | nsteps = 16 | pseudowork = 14.383 kT | heat = 105.877 kT | DeltaE = 120.261 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.410 kT | heat = 104.822 kT | DeltaE = 118.233 timestep = 6.000 fs | nsteps = 64 | pseudowork = 18.158 kT | heat = 97.258 kT | DeltaE = 115.418 timestep = 6.000 fs | nsteps = 128 | pseudowork = 19.882 kT | heat = 34.897 kT | DeltaE = 54.782 timestep = 6.000 fs | nsteps = 256 | pseudowork = 25.857 kT | heat = -10.910 kT | DeltaE = 14.949 timestep = 6.000 fs | nsteps = 512 | pseudowork = 69.115 kT | heat = 112.596 kT | DeltaE = 181.714 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 118.175 kT | heat = -94.335 kT | DeltaE = 23.842 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 260.226 kT | heat = -237.113 kT | DeltaE = 23.117 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 536.113 kT | heat = -457.959 kT | DeltaE = 78.155 20.419 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 25.935 kT | heat = 52.314 kT | DeltaE = 78.249 timestep = 7.000 fs | nsteps = 2 | pseudowork = 18.321 kT | heat = 89.229 kT | DeltaE = 107.550 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.885 kT | heat = 82.166 kT | DeltaE = 95.050 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.017 kT | heat = 20.997 kT | DeltaE = 32.014 timestep = 7.000 fs | nsteps = 16 | pseudowork = 23.070 kT | heat = 56.133 kT | DeltaE = 79.203 timestep = 7.000 fs | nsteps = 32 | pseudowork = 18.118 kT | heat = 1.278 kT | DeltaE = 19.396 timestep = 7.000 fs | nsteps = 64 | pseudowork = 37.065 kT | heat = 37.292 kT | DeltaE = 74.357 timestep = 7.000 fs | nsteps = 128 | pseudowork = 64.510 kT | heat = 38.811 kT | DeltaE = 103.322 timestep = 7.000 fs | nsteps = 256 | pseudowork = 92.574 kT | heat = -44.418 kT | DeltaE = 48.159 timestep = 7.000 fs | nsteps = 512 | pseudowork = 203.887 kT | heat = -135.863 kT | DeltaE = 68.025 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 423.369 kT | heat = -239.248 kT | DeltaE = 184.123 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 799.830 kT | heat = -724.014 kT | DeltaE = 75.812 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1491.820 kT | heat = -1384.641 kT | DeltaE = 107.178 20.065 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 30.143 kT | heat = 41.161 kT | DeltaE = 71.303 timestep = 8.000 fs | nsteps = 2 | pseudowork = 27.067 kT | heat = 112.680 kT | DeltaE = 139.747 timestep = 8.000 fs | nsteps = 4 | pseudowork = 33.880 kT | heat = 61.424 kT | DeltaE = 95.304 timestep = 8.000 fs | nsteps = 8 | pseudowork = 36.858 kT | heat = 63.455 kT | DeltaE = 100.313 timestep = 8.000 fs | nsteps = 16 | pseudowork = 36.159 kT | heat = 49.539 kT | DeltaE = 85.698 timestep = 8.000 fs | nsteps = 32 | pseudowork = 39.507 kT | heat = 65.035 kT | DeltaE = 104.542 timestep = 8.000 fs | nsteps = 64 | pseudowork = 96.808 kT | heat = 42.151 kT | DeltaE = 138.957 timestep = 8.000 fs | nsteps = 128 | pseudowork = 178.619 kT | heat = -19.408 kT | DeltaE = 159.208 timestep = 8.000 fs | nsteps = 256 | pseudowork = 307.222 kT | heat = -229.296 kT | DeltaE = 77.926 timestep = 8.000 fs | nsteps = 512 | pseudowork = 592.848 kT | heat = -459.493 kT | DeltaE = 133.351 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1099.084 kT | heat = -1033.794 kT | DeltaE = 65.282 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2174.239 kT | heat = -2057.238 kT | DeltaE = 116.991 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4244.630 kT | heat = -4188.355 kT | DeltaE = 56.271 20.099 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 63.706 kT | heat = 43.308 kT | DeltaE = 107.015 timestep = 9.000 fs | nsteps = 2 | pseudowork = 55.190 kT | heat = 74.944 kT | DeltaE = 130.134 timestep = 9.000 fs | nsteps = 4 | pseudowork = 75.245 kT | heat = 126.459 kT | DeltaE = 201.704 timestep = 9.000 fs | nsteps = 8 | pseudowork = 78.515 kT | heat = 111.736 kT | DeltaE = 190.251 timestep = 9.000 fs | nsteps = 16 | pseudowork = 105.103 kT | heat = 77.450 kT | DeltaE = 182.553 timestep = 9.000 fs | nsteps = 32 | pseudowork = 154.453 kT | heat = 31.586 kT | DeltaE = 186.040 timestep = 9.000 fs | nsteps = 64 | pseudowork = 257.398 kT | heat = -29.758 kT | DeltaE = 227.642 timestep = 9.000 fs | nsteps = 128 | pseudowork = 435.844 kT | heat = -263.896 kT | DeltaE = 171.950 timestep = 9.000 fs | nsteps = 256 | pseudowork = 801.826 kT | heat = -755.517 kT | DeltaE = 46.311 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1639.969 kT | heat = -1409.611 kT | DeltaE = 230.358 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.397 s 242.563 s elapsed this iteration GHMC sample 14 / 1000 | accepted 9869 / 10000 (98.690 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.008 kT | heat = -2.677 kT | DeltaE = -2.669 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.033 kT | heat = -2.685 kT | DeltaE = -2.652 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.089 kT | heat = -30.008 kT | DeltaE = -29.919 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.170 kT | heat = -35.555 kT | DeltaE = -35.384 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.284 kT | heat = -64.758 kT | DeltaE = -64.473 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.168 kT | heat = -53.621 kT | DeltaE = -53.453 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.347 kT | heat = -15.960 kT | DeltaE = -15.613 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.731 kT | heat = -8.698 kT | DeltaE = -7.966 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.253 kT | heat = -22.077 kT | DeltaE = -19.822 timestep = 0.500 fs | nsteps = 512 | pseudowork = 6.593 kT | heat = 57.676 kT | DeltaE = 64.272 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 9.362 kT | heat = -66.216 kT | DeltaE = -56.846 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 16.840 kT | heat = 14.425 kT | DeltaE = 31.268 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 30.410 kT | heat = -76.472 kT | DeltaE = -46.054 20.146 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.000 kT | heat = -22.672 kT | DeltaE = -22.673 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.033 kT | heat = -13.886 kT | DeltaE = -13.853 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.077 kT | heat = -6.965 kT | DeltaE = -6.889 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.099 kT | heat = -16.792 kT | DeltaE = -16.694 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.027 kT | heat = -26.028 kT | DeltaE = -26.055 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.561 kT | heat = -2.897 kT | DeltaE = -3.457 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.436 kT | heat = -16.985 kT | DeltaE = -17.420 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.001 kT | heat = -33.514 kT | DeltaE = -33.512 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.649 kT | heat = 7.453 kT | DeltaE = 6.804 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.011 kT | heat = -36.084 kT | DeltaE = -36.071 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.594 kT | heat = 42.178 kT | DeltaE = 43.774 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.617 kT | heat = 60.986 kT | DeltaE = 59.373 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 0.985 kT | heat = 14.889 kT | DeltaE = 15.878 20.070 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.015 kT | heat = 21.582 kT | DeltaE = 21.597 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.041 kT | heat = 23.326 kT | DeltaE = 23.367 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.047 kT | heat = -4.407 kT | DeltaE = -4.359 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.040 kT | heat = -17.212 kT | DeltaE = -17.172 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.069 kT | heat = -43.152 kT | DeltaE = -43.083 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.298 kT | heat = -15.969 kT | DeltaE = -16.266 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.428 kT | heat = 13.353 kT | DeltaE = 12.926 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.868 kT | heat = 27.007 kT | DeltaE = 26.139 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.816 kT | heat = -21.658 kT | DeltaE = -22.473 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.573 kT | heat = 7.246 kT | DeltaE = 6.675 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.049 kT | heat = -41.251 kT | DeltaE = -41.302 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.587 kT | heat = 45.426 kT | DeltaE = 43.844 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.508 kT | heat = 37.082 kT | DeltaE = 34.577 20.459 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.020 kT | heat = 1.209 kT | DeltaE = 1.229 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.016 kT | heat = 8.025 kT | DeltaE = 8.041 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.053 kT | heat = 7.938 kT | DeltaE = 7.991 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.216 kT | heat = -27.767 kT | DeltaE = -27.551 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.154 kT | heat = 11.428 kT | DeltaE = 11.274 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.070 kT | heat = -29.090 kT | DeltaE = -29.161 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.343 kT | heat = 36.357 kT | DeltaE = 36.700 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.148 kT | heat = 30.214 kT | DeltaE = 30.065 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.471 kT | heat = 64.549 kT | DeltaE = 65.018 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.373 kT | heat = 32.047 kT | DeltaE = 31.671 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.985 kT | heat = 38.393 kT | DeltaE = 37.405 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.365 kT | heat = -16.439 kT | DeltaE = -16.074 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -6.949 kT | heat = -10.189 kT | DeltaE = -17.139 20.168 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.101 kT | heat = 23.818 kT | DeltaE = 23.919 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.415 kT | heat = 27.316 kT | DeltaE = 27.730 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.512 kT | heat = 16.042 kT | DeltaE = 16.554 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.349 kT | heat = -28.786 kT | DeltaE = -28.437 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.512 kT | heat = -17.053 kT | DeltaE = -16.542 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.698 kT | heat = 24.128 kT | DeltaE = 24.826 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.134 kT | heat = -6.321 kT | DeltaE = -6.188 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.276 kT | heat = 14.377 kT | DeltaE = 14.100 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.631 kT | heat = 3.942 kT | DeltaE = 3.311 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.039 kT | heat = 26.218 kT | DeltaE = 25.179 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.577 kT | heat = -15.808 kT | DeltaE = -16.378 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -3.067 kT | heat = -4.070 kT | DeltaE = -7.131 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 3.621 kT | heat = 5.001 kT | DeltaE = 8.622 20.073 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.050 kT | heat = 0.204 kT | DeltaE = 0.255 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.032 kT | heat = 1.068 kT | DeltaE = 1.099 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.377 kT | heat = 2.561 kT | DeltaE = 2.184 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.229 kT | heat = -38.038 kT | DeltaE = -38.266 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.084 kT | heat = 29.475 kT | DeltaE = 30.560 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.942 kT | heat = -9.618 kT | DeltaE = -7.676 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.923 kT | heat = -37.088 kT | DeltaE = -36.165 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.767 kT | heat = 37.338 kT | DeltaE = 38.105 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.660 kT | heat = -8.047 kT | DeltaE = -7.386 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.401 kT | heat = -52.891 kT | DeltaE = -53.293 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.124 kT | heat = 11.806 kT | DeltaE = 11.681 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -0.610 kT | heat = -33.236 kT | DeltaE = -33.845 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 4.164 kT | heat = 6.520 kT | DeltaE = 10.683 20.449 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.025 kT | heat = 1.124 kT | DeltaE = 1.149 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.907 kT | heat = 13.926 kT | DeltaE = 14.833 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.333 kT | heat = 32.625 kT | DeltaE = 34.959 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.732 kT | heat = 26.566 kT | DeltaE = 28.298 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.243 kT | heat = 43.662 kT | DeltaE = 44.905 timestep = 4.000 fs | nsteps = 32 | pseudowork = 4.148 kT | heat = 8.521 kT | DeltaE = 12.669 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.840 kT | heat = 11.816 kT | DeltaE = 15.657 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.555 kT | heat = -40.571 kT | DeltaE = -38.015 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.257 kT | heat = -37.284 kT | DeltaE = -33.026 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.317 kT | heat = -41.167 kT | DeltaE = -36.846 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 16.372 kT | heat = 25.726 kT | DeltaE = 42.102 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 23.999 kT | heat = -73.417 kT | DeltaE = -49.414 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 54.375 kT | heat = 12.407 kT | DeltaE = 66.788 20.106 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.156 kT | heat = 15.731 kT | DeltaE = 17.887 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.276 kT | heat = 44.985 kT | DeltaE = 49.261 timestep = 5.000 fs | nsteps = 4 | pseudowork = 5.464 kT | heat = 52.623 kT | DeltaE = 58.087 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.956 kT | heat = 50.771 kT | DeltaE = 51.727 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.155 kT | heat = 63.200 kT | DeltaE = 66.355 timestep = 5.000 fs | nsteps = 32 | pseudowork = 1.859 kT | heat = 17.741 kT | DeltaE = 19.600 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.566 kT | heat = 29.732 kT | DeltaE = 37.299 timestep = 5.000 fs | nsteps = 128 | pseudowork = 12.976 kT | heat = 1.970 kT | DeltaE = 14.949 timestep = 5.000 fs | nsteps = 256 | pseudowork = 18.275 kT | heat = -27.173 kT | DeltaE = -8.896 timestep = 5.000 fs | nsteps = 512 | pseudowork = 26.471 kT | heat = 48.869 kT | DeltaE = 75.343 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 54.488 kT | heat = 2.315 kT | DeltaE = 56.802 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 101.304 kT | heat = -96.114 kT | DeltaE = 5.188 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 196.615 kT | heat = -44.281 kT | DeltaE = 152.331 20.074 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.525 kT | heat = -10.350 kT | DeltaE = -5.825 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.592 kT | heat = 16.253 kT | DeltaE = 20.845 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.929 kT | heat = 24.431 kT | DeltaE = 32.360 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.191 kT | heat = 20.444 kT | DeltaE = 23.635 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.770 kT | heat = 22.101 kT | DeltaE = 32.872 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.553 kT | heat = 80.110 kT | DeltaE = 90.663 timestep = 6.000 fs | nsteps = 64 | pseudowork = 22.311 kT | heat = 23.822 kT | DeltaE = 46.134 timestep = 6.000 fs | nsteps = 128 | pseudowork = 30.224 kT | heat = -20.425 kT | DeltaE = 9.800 timestep = 6.000 fs | nsteps = 256 | pseudowork = 45.424 kT | heat = -16.524 kT | DeltaE = 28.902 timestep = 6.000 fs | nsteps = 512 | pseudowork = 63.129 kT | heat = 35.442 kT | DeltaE = 98.571 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 133.765 kT | heat = -45.366 kT | DeltaE = 88.392 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 272.265 kT | heat = -249.911 kT | DeltaE = 22.343 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 525.946 kT | heat = -496.162 kT | DeltaE = 29.773 20.440 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 12.965 kT | heat = 15.003 kT | DeltaE = 27.969 timestep = 7.000 fs | nsteps = 2 | pseudowork = 17.262 kT | heat = 17.044 kT | DeltaE = 34.305 timestep = 7.000 fs | nsteps = 4 | pseudowork = 11.509 kT | heat = 75.201 kT | DeltaE = 86.710 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.715 kT | heat = 57.152 kT | DeltaE = 72.867 timestep = 7.000 fs | nsteps = 16 | pseudowork = 23.181 kT | heat = 94.913 kT | DeltaE = 118.094 timestep = 7.000 fs | nsteps = 32 | pseudowork = 28.159 kT | heat = 32.177 kT | DeltaE = 60.337 timestep = 7.000 fs | nsteps = 64 | pseudowork = 30.823 kT | heat = -5.068 kT | DeltaE = 25.756 timestep = 7.000 fs | nsteps = 128 | pseudowork = 74.173 kT | heat = 44.795 kT | DeltaE = 118.970 timestep = 7.000 fs | nsteps = 256 | pseudowork = 109.832 kT | heat = -27.459 kT | DeltaE = 82.377 timestep = 7.000 fs | nsteps = 512 | pseudowork = 197.381 kT | heat = -167.265 kT | DeltaE = 30.119 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 412.544 kT | heat = -385.603 kT | DeltaE = 26.944 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 785.179 kT | heat = -664.724 kT | DeltaE = 120.463 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1483.652 kT | heat = -1353.683 kT | DeltaE = 129.976 20.111 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.904 kT | heat = -13.024 kT | DeltaE = 3.880 timestep = 8.000 fs | nsteps = 2 | pseudowork = 18.958 kT | heat = 22.187 kT | DeltaE = 41.145 timestep = 8.000 fs | nsteps = 4 | pseudowork = 19.614 kT | heat = 32.603 kT | DeltaE = 52.216 timestep = 8.000 fs | nsteps = 8 | pseudowork = 28.735 kT | heat = 52.322 kT | DeltaE = 81.058 timestep = 8.000 fs | nsteps = 16 | pseudowork = 36.805 kT | heat = 15.596 kT | DeltaE = 52.402 timestep = 8.000 fs | nsteps = 32 | pseudowork = 55.930 kT | heat = 98.421 kT | DeltaE = 154.352 timestep = 8.000 fs | nsteps = 64 | pseudowork = 76.434 kT | heat = 53.749 kT | DeltaE = 130.183 timestep = 8.000 fs | nsteps = 128 | pseudowork = 149.460 kT | heat = -41.851 kT | DeltaE = 107.610 timestep = 8.000 fs | nsteps = 256 | pseudowork = 250.679 kT | heat = -180.470 kT | DeltaE = 70.211 timestep = 8.000 fs | nsteps = 512 | pseudowork = 493.945 kT | heat = -358.134 kT | DeltaE = 135.813 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 977.761 kT | heat = -882.725 kT | DeltaE = 95.040 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2040.941 kT | heat = -1904.194 kT | DeltaE = 136.747 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4153.907 kT | heat = -4126.471 kT | DeltaE = 27.418 20.087 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 43.321 kT | heat = 10.450 kT | DeltaE = 53.770 timestep = 9.000 fs | nsteps = 2 | pseudowork = 49.822 kT | heat = 87.319 kT | DeltaE = 137.141 timestep = 9.000 fs | nsteps = 4 | pseudowork = 70.411 kT | heat = 112.654 kT | DeltaE = 183.066 timestep = 9.000 fs | nsteps = 8 | pseudowork = 70.009 kT | heat = 52.362 kT | DeltaE = 122.372 timestep = 9.000 fs | nsteps = 16 | pseudowork = 102.379 kT | heat = 57.451 kT | DeltaE = 159.831 timestep = 9.000 fs | nsteps = 32 | pseudowork = 190.591 kT | heat = 35.732 kT | DeltaE = 226.324 timestep = 9.000 fs | nsteps = 64 | pseudowork = 253.965 kT | heat = -112.798 kT | DeltaE = 141.167 timestep = 9.000 fs | nsteps = 128 | pseudowork = 451.897 kT | heat = -285.151 kT | DeltaE = 166.746 timestep = 9.000 fs | nsteps = 256 | pseudowork = 832.593 kT | heat = -689.748 kT | DeltaE = 142.845 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.407 s 242.957 s elapsed this iteration GHMC sample 15 / 1000 | accepted 9875 / 10000 (98.750 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.026 kT | heat = 9.931 kT | DeltaE = 9.957 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.010 kT | heat = 10.414 kT | DeltaE = 10.425 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.008 kT | heat = 4.057 kT | DeltaE = 4.050 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.014 kT | heat = 26.402 kT | DeltaE = 26.388 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.144 kT | heat = 1.591 kT | DeltaE = 1.447 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.217 kT | heat = -0.136 kT | DeltaE = -0.353 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.227 kT | heat = 12.432 kT | DeltaE = 12.206 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.705 kT | heat = -5.649 kT | DeltaE = -3.944 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.914 kT | heat = 26.341 kT | DeltaE = 29.256 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.217 kT | heat = 1.777 kT | DeltaE = 2.995 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 1.376 kT | heat = -10.950 kT | DeltaE = -9.572 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 7.213 kT | heat = 70.182 kT | DeltaE = 77.400 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 16.831 kT | heat = -41.308 kT | DeltaE = -24.474 20.080 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.015 kT | heat = 0.859 kT | DeltaE = 0.844 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.039 kT | heat = 5.221 kT | DeltaE = 5.181 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.081 kT | heat = 6.886 kT | DeltaE = 6.805 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.097 kT | heat = -21.025 kT | DeltaE = -21.122 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.064 kT | heat = 1.598 kT | DeltaE = 1.661 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.121 kT | heat = 53.032 kT | DeltaE = 52.911 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.543 kT | heat = 21.961 kT | DeltaE = 21.418 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.410 kT | heat = 54.077 kT | DeltaE = 54.486 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.518 kT | heat = 68.184 kT | DeltaE = 69.703 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.342 kT | heat = 30.890 kT | DeltaE = 31.234 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.240 kT | heat = 51.053 kT | DeltaE = 50.816 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.134 kT | heat = 97.656 kT | DeltaE = 97.521 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -1.145 kT | heat = 30.934 kT | DeltaE = 29.793 20.178 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.012 kT | heat = 10.809 kT | DeltaE = 10.797 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.074 kT | heat = 39.718 kT | DeltaE = 39.644 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.061 kT | heat = 78.341 kT | DeltaE = 78.280 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.138 kT | heat = 38.248 kT | DeltaE = 38.111 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.118 kT | heat = 5.298 kT | DeltaE = 5.180 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.369 kT | heat = 51.124 kT | DeltaE = 50.755 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.176 kT | heat = 57.728 kT | DeltaE = 57.904 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.122 kT | heat = 83.279 kT | DeltaE = 83.157 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.237 kT | heat = 65.815 kT | DeltaE = 66.053 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.040 kT | heat = 50.180 kT | DeltaE = 50.140 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.265 kT | heat = 53.354 kT | DeltaE = 51.090 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.391 kT | heat = 50.226 kT | DeltaE = 47.837 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -4.931 kT | heat = 13.393 kT | DeltaE = 8.461 20.084 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.056 kT | heat = 3.342 kT | DeltaE = 3.286 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.113 kT | heat = 28.299 kT | DeltaE = 28.186 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.177 kT | heat = 31.340 kT | DeltaE = 31.164 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.001 kT | heat = 33.705 kT | DeltaE = 33.706 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.561 kT | heat = 6.884 kT | DeltaE = 6.324 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.327 kT | heat = 26.871 kT | DeltaE = 26.545 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.268 kT | heat = 32.121 kT | DeltaE = 31.853 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.876 kT | heat = 13.445 kT | DeltaE = 12.571 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.157 kT | heat = 44.767 kT | DeltaE = 44.613 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.679 kT | heat = -57.359 kT | DeltaE = -56.676 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.907 kT | heat = 33.615 kT | DeltaE = 34.529 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.334 kT | heat = 34.829 kT | DeltaE = 35.171 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -6.036 kT | heat = 117.583 kT | DeltaE = 111.554 20.089 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.057 kT | heat = 1.006 kT | DeltaE = 0.948 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.139 kT | heat = 3.300 kT | DeltaE = 3.161 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.233 kT | heat = -11.234 kT | DeltaE = -11.467 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.106 kT | heat = 43.599 kT | DeltaE = 43.705 timestep = 2.500 fs | nsteps = 16 | pseudowork = -1.352 kT | heat = 29.222 kT | DeltaE = 27.870 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.841 kT | heat = 100.492 kT | DeltaE = 101.334 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.120 kT | heat = 90.815 kT | DeltaE = 91.936 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.820 kT | heat = 38.973 kT | DeltaE = 40.795 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.900 kT | heat = -41.971 kT | DeltaE = -40.069 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.765 kT | heat = -24.355 kT | DeltaE = -22.593 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.196 kT | heat = 9.996 kT | DeltaE = 13.183 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 4.345 kT | heat = 15.416 kT | DeltaE = 19.749 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 3.153 kT | heat = 108.923 kT | DeltaE = 112.064 20.457 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.164 kT | heat = 22.805 kT | DeltaE = 22.969 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.407 kT | heat = 17.480 kT | DeltaE = 17.887 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.360 kT | heat = 17.373 kT | DeltaE = 17.013 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.115 kT | heat = 55.481 kT | DeltaE = 55.596 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.307 kT | heat = 69.463 kT | DeltaE = 69.769 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.302 kT | heat = 74.229 kT | DeltaE = 75.530 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.639 kT | heat = 24.414 kT | DeltaE = 25.053 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.307 kT | heat = 61.813 kT | DeltaE = 62.122 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.149 kT | heat = 59.054 kT | DeltaE = 58.906 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.179 kT | heat = -58.532 kT | DeltaE = -58.709 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.132 kT | heat = 24.546 kT | DeltaE = 24.416 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.452 kT | heat = 5.550 kT | DeltaE = 12.999 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 7.821 kT | heat = 8.278 kT | DeltaE = 16.095 20.082 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.458 kT | heat = 29.740 kT | DeltaE = 30.198 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.341 kT | heat = 48.915 kT | DeltaE = 48.574 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.290 kT | heat = 18.918 kT | DeltaE = 18.628 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.523 kT | heat = 57.526 kT | DeltaE = 58.050 timestep = 4.000 fs | nsteps = 16 | pseudowork = 3.377 kT | heat = 43.133 kT | DeltaE = 46.510 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.327 kT | heat = 56.706 kT | DeltaE = 58.034 timestep = 4.000 fs | nsteps = 64 | pseudowork = -1.682 kT | heat = 79.126 kT | DeltaE = 77.445 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.604 kT | heat = 76.870 kT | DeltaE = 79.473 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.689 kT | heat = -20.044 kT | DeltaE = -13.355 timestep = 4.000 fs | nsteps = 512 | pseudowork = 14.720 kT | heat = 59.621 kT | DeltaE = 74.342 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 19.912 kT | heat = 37.936 kT | DeltaE = 57.845 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 36.678 kT | heat = -0.652 kT | DeltaE = 36.023 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 49.254 kT | heat = 5.500 kT | DeltaE = 54.749 20.085 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.636 kT | heat = -4.223 kT | DeltaE = -3.587 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.267 kT | heat = -16.781 kT | DeltaE = -15.514 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.152 kT | heat = 31.798 kT | DeltaE = 32.950 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.639 kT | heat = 26.502 kT | DeltaE = 28.142 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.936 kT | heat = 72.406 kT | DeltaE = 74.342 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.780 kT | heat = 53.677 kT | DeltaE = 59.457 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.557 kT | heat = 110.708 kT | DeltaE = 116.265 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.262 kT | heat = 73.017 kT | DeltaE = 81.279 timestep = 5.000 fs | nsteps = 256 | pseudowork = 11.543 kT | heat = 24.265 kT | DeltaE = 35.805 timestep = 5.000 fs | nsteps = 512 | pseudowork = 23.171 kT | heat = 15.677 kT | DeltaE = 38.848 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 51.479 kT | heat = 23.497 kT | DeltaE = 74.976 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 70.382 kT | heat = -11.367 kT | DeltaE = 59.014 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 143.478 kT | heat = -15.527 kT | DeltaE = 127.950 20.467 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.173 kT | heat = 9.002 kT | DeltaE = 10.174 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.916 kT | heat = 20.663 kT | DeltaE = 25.578 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.830 kT | heat = 36.542 kT | DeltaE = 40.372 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.527 kT | heat = 96.580 kT | DeltaE = 103.106 timestep = 6.000 fs | nsteps = 16 | pseudowork = 15.888 kT | heat = 153.230 kT | DeltaE = 169.118 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.238 kT | heat = 114.264 kT | DeltaE = 127.502 timestep = 6.000 fs | nsteps = 64 | pseudowork = 18.812 kT | heat = 120.719 kT | DeltaE = 139.532 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.582 kT | heat = 63.775 kT | DeltaE = 91.357 timestep = 6.000 fs | nsteps = 256 | pseudowork = 42.797 kT | heat = 72.779 kT | DeltaE = 115.578 timestep = 6.000 fs | nsteps = 512 | pseudowork = 73.858 kT | heat = 47.506 kT | DeltaE = 121.364 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 130.754 kT | heat = 3.560 kT | DeltaE = 134.317 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 245.586 kT | heat = -153.989 kT | DeltaE = 91.602 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 523.813 kT | heat = -436.112 kT | DeltaE = 87.704 20.076 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 4.795 kT | heat = 3.295 kT | DeltaE = 8.091 timestep = 7.000 fs | nsteps = 2 | pseudowork = 4.587 kT | heat = 17.038 kT | DeltaE = 21.625 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.925 kT | heat = 58.138 kT | DeltaE = 67.063 timestep = 7.000 fs | nsteps = 8 | pseudowork = 10.367 kT | heat = 46.728 kT | DeltaE = 57.095 timestep = 7.000 fs | nsteps = 16 | pseudowork = 23.604 kT | heat = 74.826 kT | DeltaE = 98.431 timestep = 7.000 fs | nsteps = 32 | pseudowork = 24.371 kT | heat = 88.570 kT | DeltaE = 112.942 timestep = 7.000 fs | nsteps = 64 | pseudowork = 44.551 kT | heat = 122.268 kT | DeltaE = 166.818 timestep = 7.000 fs | nsteps = 128 | pseudowork = 47.821 kT | heat = 22.580 kT | DeltaE = 70.401 timestep = 7.000 fs | nsteps = 256 | pseudowork = 80.884 kT | heat = -33.433 kT | DeltaE = 47.452 timestep = 7.000 fs | nsteps = 512 | pseudowork = 187.365 kT | heat = -112.613 kT | DeltaE = 74.753 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 375.691 kT | heat = -235.476 kT | DeltaE = 140.217 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 740.083 kT | heat = -548.624 kT | DeltaE = 191.466 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1434.134 kT | heat = -1332.778 kT | DeltaE = 101.362 20.080 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 15.565 kT | heat = 20.123 kT | DeltaE = 35.688 timestep = 8.000 fs | nsteps = 2 | pseudowork = 10.284 kT | heat = 54.381 kT | DeltaE = 64.665 timestep = 8.000 fs | nsteps = 4 | pseudowork = 18.240 kT | heat = 51.512 kT | DeltaE = 69.752 timestep = 8.000 fs | nsteps = 8 | pseudowork = 29.465 kT | heat = 67.687 kT | DeltaE = 97.153 timestep = 8.000 fs | nsteps = 16 | pseudowork = 44.174 kT | heat = 110.202 kT | DeltaE = 154.375 timestep = 8.000 fs | nsteps = 32 | pseudowork = 47.306 kT | heat = 72.419 kT | DeltaE = 119.725 timestep = 8.000 fs | nsteps = 64 | pseudowork = 91.615 kT | heat = 59.082 kT | DeltaE = 150.697 timestep = 8.000 fs | nsteps = 128 | pseudowork = 152.035 kT | heat = 15.406 kT | DeltaE = 167.443 timestep = 8.000 fs | nsteps = 256 | pseudowork = 290.623 kT | heat = -66.972 kT | DeltaE = 223.652 timestep = 8.000 fs | nsteps = 512 | pseudowork = 517.049 kT | heat = -333.261 kT | DeltaE = 183.788 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1094.767 kT | heat = -918.551 kT | DeltaE = 176.216 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2181.831 kT | heat = -2027.072 kT | DeltaE = 154.761 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4214.689 kT | heat = -4041.390 kT | DeltaE = 173.318 20.434 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 30.919 kT | heat = 29.883 kT | DeltaE = 60.803 timestep = 9.000 fs | nsteps = 2 | pseudowork = 27.975 kT | heat = 12.544 kT | DeltaE = 40.519 timestep = 9.000 fs | nsteps = 4 | pseudowork = 54.733 kT | heat = 103.308 kT | DeltaE = 158.040 timestep = 9.000 fs | nsteps = 8 | pseudowork = 71.813 kT | heat = 131.022 kT | DeltaE = 202.835 timestep = 9.000 fs | nsteps = 16 | pseudowork = 91.593 kT | heat = 78.573 kT | DeltaE = 170.167 timestep = 9.000 fs | nsteps = 32 | pseudowork = 124.885 kT | heat = 17.614 kT | DeltaE = 142.500 timestep = 9.000 fs | nsteps = 64 | pseudowork = 209.627 kT | heat = -10.927 kT | DeltaE = 198.700 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.986 s 242.356 s elapsed this iteration GHMC sample 16 / 1000 | accepted 9892 / 10000 (98.920 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.003 kT | heat = -7.285 kT | DeltaE = -7.282 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.020 kT | heat = -1.540 kT | DeltaE = -1.520 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.044 kT | heat = 7.289 kT | DeltaE = 7.333 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.136 kT | heat = -18.557 kT | DeltaE = -18.421 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.533 kT | heat = -0.335 kT | DeltaE = 0.199 timestep = 0.500 fs | nsteps = 32 | pseudowork = 1.005 kT | heat = -10.322 kT | DeltaE = -9.317 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.648 kT | heat = -51.502 kT | DeltaE = -49.854 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.902 kT | heat = -10.214 kT | DeltaE = -8.313 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.747 kT | heat = 1.048 kT | DeltaE = 2.795 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.645 kT | heat = -24.417 kT | DeltaE = -19.771 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.119 kT | heat = -29.534 kT | DeltaE = -22.412 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.669 kT | heat = -30.522 kT | DeltaE = -15.854 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 26.832 kT | heat = -1.923 kT | DeltaE = 24.911 20.060 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.018 kT | heat = -11.690 kT | DeltaE = -11.672 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.041 kT | heat = -13.353 kT | DeltaE = -13.312 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.078 kT | heat = -23.738 kT | DeltaE = -23.660 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.115 kT | heat = -6.544 kT | DeltaE = -6.429 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.481 kT | heat = -2.378 kT | DeltaE = -1.896 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.531 kT | heat = 5.090 kT | DeltaE = 5.621 timestep = 1.000 fs | nsteps = 64 | pseudowork = 1.027 kT | heat = 13.627 kT | DeltaE = 14.654 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.723 kT | heat = -35.335 kT | DeltaE = -33.613 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.758 kT | heat = -18.243 kT | DeltaE = -16.487 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.309 kT | heat = -7.600 kT | DeltaE = -5.292 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 4.859 kT | heat = 1.623 kT | DeltaE = 6.479 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.678 kT | heat = -1.795 kT | DeltaE = 1.883 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.278 kT | heat = -49.354 kT | DeltaE = -46.076 20.421 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.029 kT | heat = -2.764 kT | DeltaE = -2.794 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.010 kT | heat = -9.355 kT | DeltaE = -9.346 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.038 kT | heat = -10.065 kT | DeltaE = -10.027 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.262 kT | heat = -7.131 kT | DeltaE = -6.869 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.137 kT | heat = -36.141 kT | DeltaE = -36.003 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.389 kT | heat = -25.574 kT | DeltaE = -25.962 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.001 kT | heat = -16.641 kT | DeltaE = -16.643 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.567 kT | heat = -37.088 kT | DeltaE = -36.521 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.630 kT | heat = 1.927 kT | DeltaE = 3.556 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.581 kT | heat = -17.804 kT | DeltaE = -17.222 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.147 kT | heat = -93.568 kT | DeltaE = -93.716 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.122 kT | heat = -15.819 kT | DeltaE = -18.942 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -8.618 kT | heat = 18.245 kT | DeltaE = 9.633 20.079 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.023 kT | heat = 0.648 kT | DeltaE = 0.625 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.059 kT | heat = -20.748 kT | DeltaE = -20.690 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.297 kT | heat = -28.996 kT | DeltaE = -28.699 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.505 kT | heat = 0.485 kT | DeltaE = 0.990 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.216 kT | heat = -55.377 kT | DeltaE = -55.593 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.155 kT | heat = -39.366 kT | DeltaE = -39.522 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.002 kT | heat = -33.706 kT | DeltaE = -33.708 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.157 kT | heat = 29.379 kT | DeltaE = 29.537 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.270 kT | heat = -58.314 kT | DeltaE = -58.041 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.656 kT | heat = -0.994 kT | DeltaE = -0.336 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.163 kT | heat = 47.290 kT | DeltaE = 45.130 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.460 kT | heat = 8.354 kT | DeltaE = 8.816 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 2.143 kT | heat = -23.215 kT | DeltaE = -21.061 20.062 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.144 kT | heat = -22.671 kT | DeltaE = -22.816 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.171 kT | heat = -8.844 kT | DeltaE = -8.673 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.859 kT | heat = -50.131 kT | DeltaE = -49.272 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.193 kT | heat = -31.641 kT | DeltaE = -31.834 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.265 kT | heat = -40.115 kT | DeltaE = -39.850 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.168 kT | heat = -27.393 kT | DeltaE = -27.561 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.378 kT | heat = -13.654 kT | DeltaE = -13.275 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.406 kT | heat = -38.454 kT | DeltaE = -38.047 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.251 kT | heat = -15.189 kT | DeltaE = -13.938 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.770 kT | heat = 18.481 kT | DeltaE = 19.250 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.187 kT | heat = -76.096 kT | DeltaE = -77.282 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.042 kT | heat = 34.061 kT | DeltaE = 35.104 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -3.153 kT | heat = -18.416 kT | DeltaE = -21.577 20.424 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.074 kT | heat = 13.884 kT | DeltaE = 13.959 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.446 kT | heat = -15.581 kT | DeltaE = -15.135 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.641 kT | heat = 33.516 kT | DeltaE = 35.157 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.118 kT | heat = 20.111 kT | DeltaE = 20.229 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.164 kT | heat = 22.966 kT | DeltaE = 22.802 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.327 kT | heat = 15.912 kT | DeltaE = 17.238 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.552 kT | heat = -21.687 kT | DeltaE = -21.136 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.360 kT | heat = 21.459 kT | DeltaE = 23.820 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.725 kT | heat = -26.371 kT | DeltaE = -24.646 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.504 kT | heat = -102.007 kT | DeltaE = -101.502 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.944 kT | heat = -50.588 kT | DeltaE = -47.645 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.730 kT | heat = -48.957 kT | DeltaE = -48.229 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 12.777 kT | heat = 26.981 kT | DeltaE = 39.755 20.107 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.033 kT | heat = -38.797 kT | DeltaE = -38.764 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.998 kT | heat = -9.095 kT | DeltaE = -8.097 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.840 kT | heat = -47.102 kT | DeltaE = -44.262 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.703 kT | heat = 8.580 kT | DeltaE = 10.284 timestep = 4.000 fs | nsteps = 16 | pseudowork = 3.490 kT | heat = 26.445 kT | DeltaE = 29.934 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.962 kT | heat = -13.421 kT | DeltaE = -11.459 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.728 kT | heat = 17.875 kT | DeltaE = 21.603 timestep = 4.000 fs | nsteps = 128 | pseudowork = 5.093 kT | heat = 8.579 kT | DeltaE = 13.672 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.470 kT | heat = -42.766 kT | DeltaE = -39.295 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.306 kT | heat = -41.718 kT | DeltaE = -35.408 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 20.445 kT | heat = 1.569 kT | DeltaE = 22.019 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 34.173 kT | heat = -47.308 kT | DeltaE = -13.131 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 63.160 kT | heat = -22.074 kT | DeltaE = 41.089 20.063 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.185 kT | heat = -16.705 kT | DeltaE = -14.520 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.485 kT | heat = 20.260 kT | DeltaE = 24.745 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.774 kT | heat = 39.617 kT | DeltaE = 43.392 timestep = 5.000 fs | nsteps = 8 | pseudowork = 6.299 kT | heat = 41.839 kT | DeltaE = 48.138 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.949 kT | heat = -6.815 kT | DeltaE = -2.865 timestep = 5.000 fs | nsteps = 32 | pseudowork = 8.315 kT | heat = 12.400 kT | DeltaE = 20.714 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.968 kT | heat = -10.411 kT | DeltaE = -5.444 timestep = 5.000 fs | nsteps = 128 | pseudowork = 9.653 kT | heat = 1.012 kT | DeltaE = 10.662 timestep = 5.000 fs | nsteps = 256 | pseudowork = 21.854 kT | heat = 30.943 kT | DeltaE = 52.797 timestep = 5.000 fs | nsteps = 512 | pseudowork = 27.698 kT | heat = 26.355 kT | DeltaE = 54.053 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 46.880 kT | heat = 18.638 kT | DeltaE = 65.517 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 99.302 kT | heat = -114.469 kT | DeltaE = -15.167 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 192.334 kT | heat = -181.350 kT | DeltaE = 10.982 20.418 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.526 kT | heat = -11.153 kT | DeltaE = -7.627 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.341 kT | heat = -8.288 kT | DeltaE = -3.947 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.652 kT | heat = 18.796 kT | DeltaE = 26.448 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.249 kT | heat = 1.109 kT | DeltaE = 7.358 timestep = 6.000 fs | nsteps = 16 | pseudowork = 11.086 kT | heat = 67.335 kT | DeltaE = 78.421 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.255 kT | heat = 79.353 kT | DeltaE = 90.608 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.571 kT | heat = 45.060 kT | DeltaE = 62.630 timestep = 6.000 fs | nsteps = 128 | pseudowork = 22.975 kT | heat = 3.404 kT | DeltaE = 26.378 timestep = 6.000 fs | nsteps = 256 | pseudowork = 32.809 kT | heat = -0.002 kT | DeltaE = 32.807 timestep = 6.000 fs | nsteps = 512 | pseudowork = 66.378 kT | heat = -61.320 kT | DeltaE = 5.058 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 146.069 kT | heat = -113.504 kT | DeltaE = 32.567 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 285.162 kT | heat = -270.387 kT | DeltaE = 14.775 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 590.025 kT | heat = -510.644 kT | DeltaE = 79.376 20.070 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.003 kT | heat = 4.307 kT | DeltaE = 15.310 timestep = 7.000 fs | nsteps = 2 | pseudowork = 14.586 kT | heat = -1.742 kT | DeltaE = 12.843 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.022 kT | heat = 48.755 kT | DeltaE = 61.777 timestep = 7.000 fs | nsteps = 8 | pseudowork = 10.604 kT | heat = 2.536 kT | DeltaE = 13.141 timestep = 7.000 fs | nsteps = 16 | pseudowork = 23.490 kT | heat = 83.165 kT | DeltaE = 106.655 timestep = 7.000 fs | nsteps = 32 | pseudowork = 18.910 kT | heat = 38.619 kT | DeltaE = 57.528 timestep = 7.000 fs | nsteps = 64 | pseudowork = 36.276 kT | heat = 35.856 kT | DeltaE = 72.131 timestep = 7.000 fs | nsteps = 128 | pseudowork = 57.481 kT | heat = -10.790 kT | DeltaE = 46.690 timestep = 7.000 fs | nsteps = 256 | pseudowork = 114.585 kT | heat = -31.656 kT | DeltaE = 82.927 timestep = 7.000 fs | nsteps = 512 | pseudowork = 215.368 kT | heat = -124.637 kT | DeltaE = 90.732 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 384.053 kT | heat = -258.850 kT | DeltaE = 125.208 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 717.542 kT | heat = -747.834 kT | DeltaE = -30.285 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1371.390 kT | heat = -1334.157 kT | DeltaE = 37.241 20.071 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 27.845 kT | heat = 68.105 kT | DeltaE = 95.951 timestep = 8.000 fs | nsteps = 2 | pseudowork = 30.299 kT | heat = 27.645 kT | DeltaE = 57.944 timestep = 8.000 fs | nsteps = 4 | pseudowork = 19.543 kT | heat = 17.829 kT | DeltaE = 37.372 timestep = 8.000 fs | nsteps = 8 | pseudowork = 32.666 kT | heat = 69.436 kT | DeltaE = 102.102 timestep = 8.000 fs | nsteps = 16 | pseudowork = 37.583 kT | heat = 52.655 kT | DeltaE = 90.237 timestep = 8.000 fs | nsteps = 32 | pseudowork = 33.104 kT | heat = -55.635 kT | DeltaE = -22.531 timestep = 8.000 fs | nsteps = 64 | pseudowork = 83.744 kT | heat = -4.316 kT | DeltaE = 79.428 timestep = 8.000 fs | nsteps = 128 | pseudowork = 143.584 kT | heat = -43.717 kT | DeltaE = 99.867 timestep = 8.000 fs | nsteps = 256 | pseudowork = 242.487 kT | heat = -102.841 kT | DeltaE = 139.643 timestep = 8.000 fs | nsteps = 512 | pseudowork = 520.543 kT | heat = -383.283 kT | DeltaE = 137.258 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1120.822 kT | heat = -961.591 kT | DeltaE = 159.230 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2165.238 kT | heat = -2132.819 kT | DeltaE = 32.424 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4287.516 kT | heat = -4254.767 kT | DeltaE = 32.762 20.406 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 39.197 kT | heat = 4.880 kT | DeltaE = 44.078 timestep = 9.000 fs | nsteps = 2 | pseudowork = 48.086 kT | heat = 5.330 kT | DeltaE = 53.417 timestep = 9.000 fs | nsteps = 4 | pseudowork = 81.232 kT | heat = 79.308 kT | DeltaE = 160.540 timestep = 9.000 fs | nsteps = 8 | pseudowork = 77.102 kT | heat = 60.587 kT | DeltaE = 137.689 timestep = 9.000 fs | nsteps = 16 | pseudowork = 107.905 kT | heat = 43.456 kT | DeltaE = 151.361 timestep = 9.000 fs | nsteps = 32 | pseudowork = 145.828 kT | heat = -26.690 kT | DeltaE = 119.138 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.989 s 242.867 s elapsed this iteration GHMC sample 17 / 1000 | accepted 9876 / 10000 (98.760 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.003 kT | heat = 1.284 kT | DeltaE = 1.281 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.009 kT | heat = 8.886 kT | DeltaE = 8.876 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.005 kT | heat = 6.774 kT | DeltaE = 6.769 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.019 kT | heat = -1.101 kT | DeltaE = -1.120 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.237 kT | heat = -5.406 kT | DeltaE = -5.643 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.351 kT | heat = 13.943 kT | DeltaE = 13.594 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.561 kT | heat = 1.402 kT | DeltaE = 0.842 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.640 kT | heat = 72.825 kT | DeltaE = 73.467 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.515 kT | heat = -11.051 kT | DeltaE = -10.535 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.175 kT | heat = 4.840 kT | DeltaE = 6.016 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.225 kT | heat = 16.735 kT | DeltaE = 23.963 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 12.146 kT | heat = 23.790 kT | DeltaE = 35.941 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 20.796 kT | heat = 65.300 kT | DeltaE = 86.094 20.188 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.003 kT | heat = -9.816 kT | DeltaE = -9.813 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.019 kT | heat = 7.839 kT | DeltaE = 7.820 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.114 kT | heat = 0.626 kT | DeltaE = 0.511 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.309 kT | heat = -4.438 kT | DeltaE = -4.747 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.291 kT | heat = -24.143 kT | DeltaE = -24.433 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.305 kT | heat = -10.636 kT | DeltaE = -10.330 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.283 kT | heat = 0.814 kT | DeltaE = 1.098 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.100 kT | heat = 46.368 kT | DeltaE = 46.269 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.800 kT | heat = 18.924 kT | DeltaE = 18.125 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.296 kT | heat = 25.169 kT | DeltaE = 25.466 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.941 kT | heat = -9.379 kT | DeltaE = -7.441 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.540 kT | heat = 27.271 kT | DeltaE = 30.813 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.856 kT | heat = 127.781 kT | DeltaE = 134.635 20.061 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.010 kT | heat = 0.524 kT | DeltaE = 0.514 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.026 kT | heat = -0.641 kT | DeltaE = -0.667 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.047 kT | heat = -19.742 kT | DeltaE = -19.789 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.101 kT | heat = 8.421 kT | DeltaE = 8.320 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.055 kT | heat = 19.285 kT | DeltaE = 19.340 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.458 kT | heat = 50.199 kT | DeltaE = 50.657 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.342 kT | heat = 79.799 kT | DeltaE = 80.142 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.284 kT | heat = 59.411 kT | DeltaE = 60.695 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.513 kT | heat = 37.734 kT | DeltaE = 38.247 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.822 kT | heat = -9.108 kT | DeltaE = -9.930 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.594 kT | heat = 113.984 kT | DeltaE = 114.576 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.117 kT | heat = -31.880 kT | DeltaE = -34.000 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.038 kT | heat = 71.138 kT | DeltaE = 70.100 20.056 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.073 kT | heat = -7.603 kT | DeltaE = -7.675 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.209 kT | heat = -8.056 kT | DeltaE = -8.265 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.421 kT | heat = 30.280 kT | DeltaE = 29.860 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.039 kT | heat = 59.551 kT | DeltaE = 59.590 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.147 kT | heat = 49.215 kT | DeltaE = 49.068 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.167 kT | heat = 31.278 kT | DeltaE = 31.111 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.700 kT | heat = 8.525 kT | DeltaE = 7.826 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.229 kT | heat = 8.408 kT | DeltaE = 8.181 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.039 kT | heat = 78.313 kT | DeltaE = 78.353 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.262 kT | heat = 48.895 kT | DeltaE = 48.634 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.074 kT | heat = 73.256 kT | DeltaE = 73.328 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.613 kT | heat = 98.153 kT | DeltaE = 98.760 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 5.423 kT | heat = 65.440 kT | DeltaE = 70.859 20.361 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.025 kT | heat = 13.493 kT | DeltaE = 13.468 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.056 kT | heat = 24.850 kT | DeltaE = 24.794 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.250 kT | heat = 20.310 kT | DeltaE = 20.061 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.240 kT | heat = 21.832 kT | DeltaE = 22.073 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.476 kT | heat = 0.336 kT | DeltaE = 0.814 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.759 kT | heat = 67.603 kT | DeltaE = 68.363 timestep = 2.500 fs | nsteps = 64 | pseudowork = 2.376 kT | heat = 128.680 kT | DeltaE = 131.058 timestep = 2.500 fs | nsteps = 128 | pseudowork = 2.536 kT | heat = 45.931 kT | DeltaE = 48.470 timestep = 2.500 fs | nsteps = 256 | pseudowork = 3.183 kT | heat = 109.887 kT | DeltaE = 113.072 timestep = 2.500 fs | nsteps = 512 | pseudowork = 3.163 kT | heat = 94.043 kT | DeltaE = 97.210 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 4.231 kT | heat = 114.612 kT | DeltaE = 118.846 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 7.886 kT | heat = 11.069 kT | DeltaE = 18.960 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 6.697 kT | heat = 68.217 kT | DeltaE = 74.919 20.033 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.087 kT | heat = 49.040 kT | DeltaE = 49.128 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.221 kT | heat = 65.930 kT | DeltaE = 66.152 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.385 kT | heat = 61.047 kT | DeltaE = 61.433 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.849 kT | heat = 55.936 kT | DeltaE = 57.785 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.041 kT | heat = 33.325 kT | DeltaE = 34.367 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.747 kT | heat = 73.108 kT | DeltaE = 73.855 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.616 kT | heat = 22.032 kT | DeltaE = 22.647 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.933 kT | heat = 55.148 kT | DeltaE = 56.080 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.419 kT | heat = -1.530 kT | DeltaE = -0.114 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.758 kT | heat = 112.987 kT | DeltaE = 115.744 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.559 kT | heat = 44.496 kT | DeltaE = 43.939 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 3.831 kT | heat = 101.277 kT | DeltaE = 105.113 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 15.363 kT | heat = 140.885 kT | DeltaE = 156.258 20.056 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.024 kT | heat = 1.927 kT | DeltaE = 1.951 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.438 kT | heat = 10.726 kT | DeltaE = 11.164 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.981 kT | heat = 56.608 kT | DeltaE = 57.589 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.418 kT | heat = 67.686 kT | DeltaE = 69.104 timestep = 4.000 fs | nsteps = 16 | pseudowork = -2.749 kT | heat = -29.343 kT | DeltaE = -32.092 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.442 kT | heat = 69.811 kT | DeltaE = 69.369 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.331 kT | heat = 56.308 kT | DeltaE = 57.639 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.185 kT | heat = 88.203 kT | DeltaE = 89.389 timestep = 4.000 fs | nsteps = 256 | pseudowork = -0.733 kT | heat = 94.404 kT | DeltaE = 93.671 timestep = 4.000 fs | nsteps = 512 | pseudowork = 2.907 kT | heat = 78.867 kT | DeltaE = 81.776 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 15.977 kT | heat = 166.404 kT | DeltaE = 182.382 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 26.139 kT | heat = 57.735 kT | DeltaE = 83.875 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 53.716 kT | heat = -4.251 kT | DeltaE = 49.464 20.427 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.184 kT | heat = -16.643 kT | DeltaE = -16.827 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.032 kT | heat = 35.742 kT | DeltaE = 38.774 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.607 kT | heat = 6.330 kT | DeltaE = 8.936 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.376 kT | heat = 25.437 kT | DeltaE = 27.813 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.521 kT | heat = 117.176 kT | DeltaE = 122.697 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.726 kT | heat = 48.576 kT | DeltaE = 51.304 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.323 kT | heat = 88.995 kT | DeltaE = 95.320 timestep = 5.000 fs | nsteps = 128 | pseudowork = 9.925 kT | heat = 47.413 kT | DeltaE = 57.338 timestep = 5.000 fs | nsteps = 256 | pseudowork = 18.864 kT | heat = 67.649 kT | DeltaE = 86.513 timestep = 5.000 fs | nsteps = 512 | pseudowork = 16.852 kT | heat = 83.650 kT | DeltaE = 100.501 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 46.109 kT | heat = 80.858 kT | DeltaE = 126.970 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 97.945 kT | heat = 59.765 kT | DeltaE = 157.715 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 194.655 kT | heat = -143.881 kT | DeltaE = 50.781 20.070 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.513 kT | heat = 4.384 kT | DeltaE = 5.897 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.424 kT | heat = 0.095 kT | DeltaE = 4.519 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.308 kT | heat = -46.935 kT | DeltaE = -42.627 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.724 kT | heat = 31.172 kT | DeltaE = 34.896 timestep = 6.000 fs | nsteps = 16 | pseudowork = 4.484 kT | heat = 10.897 kT | DeltaE = 15.380 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.917 kT | heat = 79.464 kT | DeltaE = 90.382 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.786 kT | heat = 127.464 kT | DeltaE = 141.251 timestep = 6.000 fs | nsteps = 128 | pseudowork = 23.471 kT | heat = 53.503 kT | DeltaE = 76.973 timestep = 6.000 fs | nsteps = 256 | pseudowork = 33.629 kT | heat = 41.436 kT | DeltaE = 75.065 timestep = 6.000 fs | nsteps = 512 | pseudowork = 69.065 kT | heat = 60.177 kT | DeltaE = 129.244 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 114.931 kT | heat = -40.375 kT | DeltaE = 74.560 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 253.900 kT | heat = -224.939 kT | DeltaE = 28.965 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 511.968 kT | heat = -370.306 kT | DeltaE = 141.666 20.070 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.454 kT | heat = 21.014 kT | DeltaE = 30.468 timestep = 7.000 fs | nsteps = 2 | pseudowork = 16.144 kT | heat = 46.424 kT | DeltaE = 62.568 timestep = 7.000 fs | nsteps = 4 | pseudowork = 14.641 kT | heat = 85.780 kT | DeltaE = 100.422 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.362 kT | heat = 58.901 kT | DeltaE = 70.263 timestep = 7.000 fs | nsteps = 16 | pseudowork = 14.374 kT | heat = 12.986 kT | DeltaE = 27.361 timestep = 7.000 fs | nsteps = 32 | pseudowork = 24.164 kT | heat = 35.998 kT | DeltaE = 60.163 timestep = 7.000 fs | nsteps = 64 | pseudowork = 38.669 kT | heat = 43.983 kT | DeltaE = 82.654 timestep = 7.000 fs | nsteps = 128 | pseudowork = 80.199 kT | heat = 43.772 kT | DeltaE = 123.973 timestep = 7.000 fs | nsteps = 256 | pseudowork = 103.094 kT | heat = -57.055 kT | DeltaE = 46.040 timestep = 7.000 fs | nsteps = 512 | pseudowork = 227.180 kT | heat = -90.307 kT | DeltaE = 136.873 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 405.827 kT | heat = -277.239 kT | DeltaE = 128.590 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 809.785 kT | heat = -694.788 kT | DeltaE = 114.996 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1620.187 kT | heat = -1581.266 kT | DeltaE = 38.918 20.430 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 26.097 kT | heat = 9.523 kT | DeltaE = 35.620 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.110 kT | heat = 44.787 kT | DeltaE = 64.896 timestep = 8.000 fs | nsteps = 4 | pseudowork = 40.884 kT | heat = 107.437 kT | DeltaE = 148.321 timestep = 8.000 fs | nsteps = 8 | pseudowork = 45.092 kT | heat = 104.680 kT | DeltaE = 149.771 timestep = 8.000 fs | nsteps = 16 | pseudowork = 40.096 kT | heat = 42.240 kT | DeltaE = 82.337 timestep = 8.000 fs | nsteps = 32 | pseudowork = 59.521 kT | heat = 31.452 kT | DeltaE = 90.974 timestep = 8.000 fs | nsteps = 64 | pseudowork = 97.368 kT | heat = 31.603 kT | DeltaE = 128.972 timestep = 8.000 fs | nsteps = 128 | pseudowork = 158.191 kT | heat = -66.021 kT | DeltaE = 92.171 timestep = 8.000 fs | nsteps = 256 | pseudowork = 318.441 kT | heat = -166.875 kT | DeltaE = 151.568 timestep = 8.000 fs | nsteps = 512 | pseudowork = 602.351 kT | heat = -403.003 kT | DeltaE = 199.350 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1159.073 kT | heat = -975.707 kT | DeltaE = 183.368 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2156.393 kT | heat = -1882.876 kT | DeltaE = 273.520 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4129.420 kT | heat = -3924.555 kT | DeltaE = 204.871 20.096 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 40.040 kT | heat = 40.618 kT | DeltaE = 80.659 timestep = 9.000 fs | nsteps = 2 | pseudowork = 39.749 kT | heat = 49.755 kT | DeltaE = 89.504 timestep = 9.000 fs | nsteps = 4 | pseudowork = 57.187 kT | heat = 90.347 kT | DeltaE = 147.535 timestep = 9.000 fs | nsteps = 8 | pseudowork = 76.263 kT | heat = 68.033 kT | DeltaE = 144.296 timestep = 9.000 fs | nsteps = 16 | pseudowork = 107.307 kT | heat = 65.570 kT | DeltaE = 172.877 timestep = 9.000 fs | nsteps = 32 | pseudowork = 163.535 kT | heat = -7.396 kT | DeltaE = 156.140 timestep = 9.000 fs | nsteps = 64 | pseudowork = 270.172 kT | heat = -75.471 kT | DeltaE = 194.702 timestep = 9.000 fs | nsteps = 128 | pseudowork = 556.958 kT | heat = -346.154 kT | DeltaE = 210.805 timestep = 9.000 fs | nsteps = 256 | pseudowork = 950.886 kT | heat = -670.947 kT | DeltaE = 279.941 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1662.783 kT | heat = -1445.759 kT | DeltaE = 217.026 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.045 s 242.598 s elapsed this iteration GHMC sample 18 / 1000 | accepted 9856 / 10000 (98.560 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.001 kT | heat = -5.952 kT | DeltaE = -5.951 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.012 kT | heat = -22.259 kT | DeltaE = -22.248 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.001 kT | heat = -30.488 kT | DeltaE = -30.489 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.020 kT | heat = -44.073 kT | DeltaE = -44.093 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.019 kT | heat = -43.763 kT | DeltaE = -43.782 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.307 kT | heat = -72.214 kT | DeltaE = -71.907 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.789 kT | heat = -26.726 kT | DeltaE = -25.938 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.455 kT | heat = 0.087 kT | DeltaE = 0.540 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.631 kT | heat = -98.114 kT | DeltaE = -95.484 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.279 kT | heat = 19.007 kT | DeltaE = 24.286 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.320 kT | heat = -6.951 kT | DeltaE = -1.632 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 6.996 kT | heat = -22.523 kT | DeltaE = -15.528 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 17.988 kT | heat = -41.986 kT | DeltaE = -23.997 20.437 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.013 kT | heat = 12.200 kT | DeltaE = 12.186 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.010 kT | heat = 11.862 kT | DeltaE = 11.852 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.014 kT | heat = 15.759 kT | DeltaE = 15.773 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.118 kT | heat = 27.577 kT | DeltaE = 27.695 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.222 kT | heat = -35.345 kT | DeltaE = -35.123 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.391 kT | heat = -39.975 kT | DeltaE = -40.366 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.441 kT | heat = -17.393 kT | DeltaE = -17.835 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.931 kT | heat = -52.870 kT | DeltaE = -53.802 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.030 kT | heat = -53.790 kT | DeltaE = -54.822 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.347 kT | heat = 14.831 kT | DeltaE = 14.483 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.390 kT | heat = -37.825 kT | DeltaE = -37.436 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.616 kT | heat = 43.647 kT | DeltaE = 46.258 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.295 kT | heat = 10.031 kT | DeltaE = 14.320 20.073 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.037 kT | heat = 0.146 kT | DeltaE = 0.108 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.056 kT | heat = 7.775 kT | DeltaE = 7.719 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.078 kT | heat = 13.529 kT | DeltaE = 13.451 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.113 kT | heat = -5.162 kT | DeltaE = -5.049 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.083 kT | heat = 63.665 kT | DeltaE = 63.582 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.171 kT | heat = -34.614 kT | DeltaE = -34.443 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.391 kT | heat = -35.270 kT | DeltaE = -34.879 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.503 kT | heat = -88.528 kT | DeltaE = -88.026 timestep = 1.500 fs | nsteps = 256 | pseudowork = 2.330 kT | heat = -5.564 kT | DeltaE = -3.237 timestep = 1.500 fs | nsteps = 512 | pseudowork = 2.381 kT | heat = -21.618 kT | DeltaE = -19.237 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 3.729 kT | heat = 1.452 kT | DeltaE = 5.182 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 4.344 kT | heat = -13.666 kT | DeltaE = -9.318 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 5.709 kT | heat = -110.929 kT | DeltaE = -105.219 20.068 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.092 kT | heat = -2.095 kT | DeltaE = -2.187 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.220 kT | heat = -5.491 kT | DeltaE = -5.712 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.273 kT | heat = -13.789 kT | DeltaE = -14.062 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.028 kT | heat = -22.423 kT | DeltaE = -22.452 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.325 kT | heat = -65.967 kT | DeltaE = -66.293 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.418 kT | heat = -44.423 kT | DeltaE = -44.006 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.246 kT | heat = -62.507 kT | DeltaE = -62.753 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.493 kT | heat = -10.268 kT | DeltaE = -9.776 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.539 kT | heat = -12.175 kT | DeltaE = -12.716 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.453 kT | heat = 3.658 kT | DeltaE = 3.203 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.051 kT | heat = 45.536 kT | DeltaE = 45.483 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.572 kT | heat = 39.290 kT | DeltaE = 39.857 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.513 kT | heat = -51.467 kT | DeltaE = -52.989 20.433 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.192 kT | heat = -3.177 kT | DeltaE = -3.370 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.524 kT | heat = -12.735 kT | DeltaE = -13.260 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.519 kT | heat = -17.726 kT | DeltaE = -18.246 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.412 kT | heat = -1.473 kT | DeltaE = -1.061 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.093 kT | heat = -7.647 kT | DeltaE = -7.740 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.036 kT | heat = -2.976 kT | DeltaE = -3.012 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.033 kT | heat = 33.913 kT | DeltaE = 33.880 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.673 kT | heat = -6.225 kT | DeltaE = -6.899 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.600 kT | heat = -78.169 kT | DeltaE = -78.768 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.532 kT | heat = -14.535 kT | DeltaE = -15.064 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.593 kT | heat = 13.475 kT | DeltaE = 12.883 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.548 kT | heat = 50.770 kT | DeltaE = 49.222 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.800 kT | heat = 2.747 kT | DeltaE = 4.544 20.067 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.280 kT | heat = 0.495 kT | DeltaE = 0.214 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.588 kT | heat = 19.474 kT | DeltaE = 18.885 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.375 kT | heat = -16.104 kT | DeltaE = -16.480 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.390 kT | heat = -13.901 kT | DeltaE = -14.290 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.142 kT | heat = -2.714 kT | DeltaE = -2.572 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.382 kT | heat = -21.673 kT | DeltaE = -22.054 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.422 kT | heat = -18.989 kT | DeltaE = -18.566 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.523 kT | heat = -23.046 kT | DeltaE = -22.525 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.407 kT | heat = -69.719 kT | DeltaE = -69.314 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.999 kT | heat = -26.511 kT | DeltaE = -24.514 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.238 kT | heat = -8.200 kT | DeltaE = -8.441 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 6.842 kT | heat = -51.408 kT | DeltaE = -44.568 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 10.037 kT | heat = -32.882 kT | DeltaE = -22.843 20.072 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.222 kT | heat = -22.310 kT | DeltaE = -22.532 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.451 kT | heat = -58.676 kT | DeltaE = -59.127 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.904 kT | heat = -8.123 kT | DeltaE = -6.219 timestep = 4.000 fs | nsteps = 8 | pseudowork = -0.745 kT | heat = -27.316 kT | DeltaE = -28.062 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.542 kT | heat = -28.155 kT | DeltaE = -27.614 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.761 kT | heat = -8.014 kT | DeltaE = -5.254 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.000 kT | heat = -73.553 kT | DeltaE = -70.554 timestep = 4.000 fs | nsteps = 128 | pseudowork = 5.012 kT | heat = -0.815 kT | DeltaE = 4.195 timestep = 4.000 fs | nsteps = 256 | pseudowork = -0.193 kT | heat = -70.368 kT | DeltaE = -70.564 timestep = 4.000 fs | nsteps = 512 | pseudowork = 1.868 kT | heat = -110.871 kT | DeltaE = -109.006 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 17.662 kT | heat = -50.196 kT | DeltaE = -32.536 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 27.498 kT | heat = -28.373 kT | DeltaE = -0.875 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 61.652 kT | heat = -56.101 kT | DeltaE = 5.550 20.431 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -1.583 kT | heat = -38.821 kT | DeltaE = -40.405 timestep = 5.000 fs | nsteps = 2 | pseudowork = -1.686 kT | heat = -18.778 kT | DeltaE = -20.465 timestep = 5.000 fs | nsteps = 4 | pseudowork = 6.116 kT | heat = 0.168 kT | DeltaE = 6.283 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.711 kT | heat = -13.790 kT | DeltaE = -11.079 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.859 kT | heat = -31.677 kT | DeltaE = -29.819 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.482 kT | heat = 75.894 kT | DeltaE = 79.375 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.785 kT | heat = 38.692 kT | DeltaE = 42.475 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.901 kT | heat = 19.169 kT | DeltaE = 26.068 timestep = 5.000 fs | nsteps = 256 | pseudowork = 21.716 kT | heat = 20.121 kT | DeltaE = 41.834 timestep = 5.000 fs | nsteps = 512 | pseudowork = 29.993 kT | heat = -4.607 kT | DeltaE = 25.384 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 64.709 kT | heat = -52.718 kT | DeltaE = 11.992 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 118.758 kT | heat = -80.417 kT | DeltaE = 38.344 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 196.587 kT | heat = -175.436 kT | DeltaE = 21.152 20.105 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.526 kT | heat = 6.011 kT | DeltaE = 7.538 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.740 kT | heat = -30.595 kT | DeltaE = -26.856 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.182 kT | heat = -11.121 kT | DeltaE = -7.939 timestep = 6.000 fs | nsteps = 8 | pseudowork = 2.753 kT | heat = -30.163 kT | DeltaE = -27.410 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.413 kT | heat = -43.373 kT | DeltaE = -36.960 timestep = 6.000 fs | nsteps = 32 | pseudowork = 14.534 kT | heat = -26.145 kT | DeltaE = -11.610 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.984 kT | heat = 14.035 kT | DeltaE = 29.018 timestep = 6.000 fs | nsteps = 128 | pseudowork = 22.033 kT | heat = 18.469 kT | DeltaE = 40.502 timestep = 6.000 fs | nsteps = 256 | pseudowork = 41.084 kT | heat = -75.351 kT | DeltaE = -34.266 timestep = 6.000 fs | nsteps = 512 | pseudowork = 76.527 kT | heat = -80.233 kT | DeltaE = -3.707 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 147.489 kT | heat = -101.183 kT | DeltaE = 46.308 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 279.837 kT | heat = -373.916 kT | DeltaE = -94.077 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 538.004 kT | heat = -481.952 kT | DeltaE = 56.053 20.064 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 3.447 kT | heat = -52.988 kT | DeltaE = -49.542 timestep = 7.000 fs | nsteps = 2 | pseudowork = 10.119 kT | heat = -60.009 kT | DeltaE = -49.891 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.845 kT | heat = 20.880 kT | DeltaE = 28.724 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.764 kT | heat = 34.402 kT | DeltaE = 46.166 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.828 kT | heat = 13.849 kT | DeltaE = 32.677 timestep = 7.000 fs | nsteps = 32 | pseudowork = 27.426 kT | heat = -19.509 kT | DeltaE = 7.917 timestep = 7.000 fs | nsteps = 64 | pseudowork = 46.753 kT | heat = -25.039 kT | DeltaE = 21.714 timestep = 7.000 fs | nsteps = 128 | pseudowork = 67.286 kT | heat = -5.670 kT | DeltaE = 61.616 timestep = 7.000 fs | nsteps = 256 | pseudowork = 106.039 kT | heat = -50.746 kT | DeltaE = 55.294 timestep = 7.000 fs | nsteps = 512 | pseudowork = 198.406 kT | heat = -129.907 kT | DeltaE = 68.501 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 397.636 kT | heat = -373.626 kT | DeltaE = 24.013 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 725.761 kT | heat = -619.230 kT | DeltaE = 106.533 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1447.420 kT | heat = -1395.337 kT | DeltaE = 52.090 20.425 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 10.610 kT | heat = 24.554 kT | DeltaE = 35.163 timestep = 8.000 fs | nsteps = 2 | pseudowork = 26.177 kT | heat = 2.797 kT | DeltaE = 28.973 timestep = 8.000 fs | nsteps = 4 | pseudowork = 17.730 kT | heat = 46.822 kT | DeltaE = 64.551 timestep = 8.000 fs | nsteps = 8 | pseudowork = 24.518 kT | heat = 43.839 kT | DeltaE = 68.356 timestep = 8.000 fs | nsteps = 16 | pseudowork = 37.427 kT | heat = 75.378 kT | DeltaE = 112.805 timestep = 8.000 fs | nsteps = 32 | pseudowork = 46.714 kT | heat = -46.835 kT | DeltaE = -0.121 timestep = 8.000 fs | nsteps = 64 | pseudowork = 80.112 kT | heat = 5.243 kT | DeltaE = 85.355 timestep = 8.000 fs | nsteps = 128 | pseudowork = 130.549 kT | heat = -41.340 kT | DeltaE = 89.209 timestep = 8.000 fs | nsteps = 256 | pseudowork = 281.885 kT | heat = -138.451 kT | DeltaE = 143.436 timestep = 8.000 fs | nsteps = 512 | pseudowork = 570.546 kT | heat = -393.828 kT | DeltaE = 176.721 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1045.658 kT | heat = -879.674 kT | DeltaE = 165.985 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2060.762 kT | heat = -2027.591 kT | DeltaE = 33.174 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4019.949 kT | heat = -3872.868 kT | DeltaE = 147.088 20.130 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 40.272 kT | heat = -1.051 kT | DeltaE = 39.220 timestep = 9.000 fs | nsteps = 2 | pseudowork = 40.148 kT | heat = 64.235 kT | DeltaE = 104.383 timestep = 9.000 fs | nsteps = 4 | pseudowork = 49.881 kT | heat = 8.123 kT | DeltaE = 58.004 timestep = 9.000 fs | nsteps = 8 | pseudowork = 70.361 kT | heat = 52.897 kT | DeltaE = 123.259 timestep = 9.000 fs | nsteps = 16 | pseudowork = 102.133 kT | heat = 63.562 kT | DeltaE = 165.694 timestep = 9.000 fs | nsteps = 32 | pseudowork = 161.767 kT | heat = -14.776 kT | DeltaE = 146.990 timestep = 9.000 fs | nsteps = 64 | pseudowork = 271.447 kT | heat = -112.087 kT | DeltaE = 159.360 timestep = 9.000 fs | nsteps = 128 | pseudowork = 420.233 kT | heat = -237.041 kT | DeltaE = 183.192 timestep = 9.000 fs | nsteps = 256 | pseudowork = 693.853 kT | heat = -589.386 kT | DeltaE = 104.467 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1400.432 kT | heat = -1298.179 kT | DeltaE = 102.256 timestep = 9.000 fs | nsteps = 1024 | pseudowork = 2775.117 kT | heat = -2622.498 kT | DeltaE = 152.621 timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.997 s 243.025 s elapsed this iteration GHMC sample 19 / 1000 | accepted 9869 / 10000 (98.690 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.011 kT | heat = 0.043 kT | DeltaE = 0.055 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.031 kT | heat = -7.305 kT | DeltaE = -7.274 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.055 kT | heat = -6.043 kT | DeltaE = -5.986 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.084 kT | heat = -16.419 kT | DeltaE = -16.334 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.223 kT | heat = -37.693 kT | DeltaE = -37.470 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.792 kT | heat = -0.392 kT | DeltaE = 0.400 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.324 kT | heat = -52.362 kT | DeltaE = -51.037 timestep = 0.500 fs | nsteps = 128 | pseudowork = 2.986 kT | heat = -95.521 kT | DeltaE = -92.533 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.450 kT | heat = -29.521 kT | DeltaE = -27.070 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.608 kT | heat = 19.575 kT | DeltaE = 23.183 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.315 kT | heat = -54.054 kT | DeltaE = -49.740 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.473 kT | heat = -40.938 kT | DeltaE = -31.463 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 16.580 kT | heat = -17.224 kT | DeltaE = -0.644 20.032 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.020 kT | heat = 10.492 kT | DeltaE = 10.513 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.021 kT | heat = 10.092 kT | DeltaE = 10.114 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.008 kT | heat = -0.375 kT | DeltaE = -0.366 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.022 kT | heat = -10.492 kT | DeltaE = -10.470 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.022 kT | heat = -2.437 kT | DeltaE = -2.458 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.179 kT | heat = -33.237 kT | DeltaE = -33.415 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.624 kT | heat = 21.946 kT | DeltaE = 21.322 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.971 kT | heat = 12.906 kT | DeltaE = 11.935 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.621 kT | heat = 52.443 kT | DeltaE = 53.063 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.074 kT | heat = -31.485 kT | DeltaE = -31.411 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.687 kT | heat = -23.993 kT | DeltaE = -24.681 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -2.510 kT | heat = 7.296 kT | DeltaE = 4.784 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -4.927 kT | heat = 99.898 kT | DeltaE = 94.972 20.065 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.024 kT | heat = 8.833 kT | DeltaE = 8.856 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.025 kT | heat = -6.281 kT | DeltaE = -6.255 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.011 kT | heat = 10.497 kT | DeltaE = 10.487 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.196 kT | heat = 21.875 kT | DeltaE = 21.679 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.163 kT | heat = 19.672 kT | DeltaE = 19.509 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.380 kT | heat = 2.003 kT | DeltaE = 1.623 timestep = 1.500 fs | nsteps = 64 | pseudowork = -1.035 kT | heat = 40.413 kT | DeltaE = 39.379 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.345 kT | heat = 55.499 kT | DeltaE = 54.155 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.790 kT | heat = -29.089 kT | DeltaE = -30.877 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.024 kT | heat = -14.050 kT | DeltaE = -14.073 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.408 kT | heat = 5.931 kT | DeltaE = 5.522 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.683 kT | heat = -25.100 kT | DeltaE = -25.788 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.800 kT | heat = -32.538 kT | DeltaE = -33.339 20.378 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.120 kT | heat = -9.582 kT | DeltaE = -9.461 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.106 kT | heat = 1.714 kT | DeltaE = 1.821 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.065 kT | heat = 18.346 kT | DeltaE = 18.281 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.053 kT | heat = 20.467 kT | DeltaE = 20.519 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.331 kT | heat = 53.212 kT | DeltaE = 52.881 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.806 kT | heat = 1.218 kT | DeltaE = 0.412 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.141 kT | heat = -7.001 kT | DeltaE = -7.143 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.308 kT | heat = -27.330 kT | DeltaE = -27.022 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.062 kT | heat = 15.852 kT | DeltaE = 15.913 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.218 kT | heat = 21.134 kT | DeltaE = 21.352 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 2.006 kT | heat = -27.379 kT | DeltaE = -25.374 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.608 kT | heat = -4.773 kT | DeltaE = -4.164 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.325 kT | heat = -4.403 kT | DeltaE = -6.729 20.059 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.001 kT | heat = -1.122 kT | DeltaE = -1.123 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.173 kT | heat = -3.526 kT | DeltaE = -3.352 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.399 kT | heat = 26.904 kT | DeltaE = 27.304 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.352 kT | heat = 36.824 kT | DeltaE = 36.473 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.357 kT | heat = -1.028 kT | DeltaE = -1.384 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.038 kT | heat = 30.713 kT | DeltaE = 30.675 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.891 kT | heat = -52.490 kT | DeltaE = -53.381 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.395 kT | heat = -36.550 kT | DeltaE = -36.943 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.545 kT | heat = -49.660 kT | DeltaE = -50.203 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.300 kT | heat = 73.706 kT | DeltaE = 73.406 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 2.303 kT | heat = 26.588 kT | DeltaE = 28.891 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.867 kT | heat = -0.711 kT | DeltaE = 2.153 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -1.471 kT | heat = -6.110 kT | DeltaE = -7.575 20.099 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.105 kT | heat = 13.415 kT | DeltaE = 13.521 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.067 kT | heat = 2.382 kT | DeltaE = 2.449 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.193 kT | heat = -1.750 kT | DeltaE = -1.943 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.092 kT | heat = 44.472 kT | DeltaE = 44.380 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.553 kT | heat = 14.713 kT | DeltaE = 14.160 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.257 kT | heat = -8.572 kT | DeltaE = -8.313 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.060 kT | heat = 13.071 kT | DeltaE = 13.012 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.222 kT | heat = -1.464 kT | DeltaE = -1.687 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.055 kT | heat = 10.334 kT | DeltaE = 10.278 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.232 kT | heat = -16.650 kT | DeltaE = -16.418 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.776 kT | heat = 73.954 kT | DeltaE = 76.730 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.074 kT | heat = 12.800 kT | DeltaE = 16.870 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 6.045 kT | heat = 65.239 kT | DeltaE = 71.280 20.513 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.908 kT | heat = 14.048 kT | DeltaE = 14.956 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.887 kT | heat = 34.874 kT | DeltaE = 36.762 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.297 kT | heat = 19.674 kT | DeltaE = 19.377 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.771 kT | heat = 27.102 kT | DeltaE = 28.873 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.705 kT | heat = 47.294 kT | DeltaE = 49.000 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.535 kT | heat = 5.678 kT | DeltaE = 6.214 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.804 kT | heat = 61.989 kT | DeltaE = 62.793 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.452 kT | heat = 90.569 kT | DeltaE = 94.022 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.247 kT | heat = 54.817 kT | DeltaE = 59.066 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.319 kT | heat = 26.718 kT | DeltaE = 32.038 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 9.735 kT | heat = 17.679 kT | DeltaE = 27.414 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 30.815 kT | heat = -0.743 kT | DeltaE = 30.066 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 49.722 kT | heat = -108.674 kT | DeltaE = -58.961 20.112 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.014 kT | heat = 16.244 kT | DeltaE = 17.258 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.896 kT | heat = 53.005 kT | DeltaE = 54.902 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.090 kT | heat = 6.018 kT | DeltaE = 7.108 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.646 kT | heat = 52.619 kT | DeltaE = 53.266 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.645 kT | heat = 39.686 kT | DeltaE = 40.331 timestep = 5.000 fs | nsteps = 32 | pseudowork = -1.376 kT | heat = 16.158 kT | DeltaE = 14.783 timestep = 5.000 fs | nsteps = 64 | pseudowork = 0.588 kT | heat = 42.477 kT | DeltaE = 43.066 timestep = 5.000 fs | nsteps = 128 | pseudowork = 12.314 kT | heat = 56.417 kT | DeltaE = 68.731 timestep = 5.000 fs | nsteps = 256 | pseudowork = 17.929 kT | heat = -61.111 kT | DeltaE = -43.181 timestep = 5.000 fs | nsteps = 512 | pseudowork = 34.634 kT | heat = -38.380 kT | DeltaE = -3.746 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 65.722 kT | heat = -3.108 kT | DeltaE = 62.615 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 119.980 kT | heat = -64.828 kT | DeltaE = 55.149 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 202.685 kT | heat = -189.762 kT | DeltaE = 12.915 20.110 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.204 kT | heat = 7.653 kT | DeltaE = 11.857 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.502 kT | heat = 2.054 kT | DeltaE = 5.556 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.801 kT | heat = 54.981 kT | DeltaE = 58.782 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.400 kT | heat = 55.677 kT | DeltaE = 61.077 timestep = 6.000 fs | nsteps = 16 | pseudowork = 1.506 kT | heat = 113.221 kT | DeltaE = 114.727 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.367 kT | heat = 121.614 kT | DeltaE = 132.982 timestep = 6.000 fs | nsteps = 64 | pseudowork = 8.610 kT | heat = 33.602 kT | DeltaE = 42.212 timestep = 6.000 fs | nsteps = 128 | pseudowork = 17.642 kT | heat = 64.836 kT | DeltaE = 82.480 timestep = 6.000 fs | nsteps = 256 | pseudowork = 16.362 kT | heat = 54.114 kT | DeltaE = 70.477 timestep = 6.000 fs | nsteps = 512 | pseudowork = 39.889 kT | heat = -11.848 kT | DeltaE = 28.039 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 98.945 kT | heat = -24.478 kT | DeltaE = 74.465 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 242.777 kT | heat = -187.548 kT | DeltaE = 55.227 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 518.956 kT | heat = -508.432 kT | DeltaE = 10.524 20.428 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.169 kT | heat = 57.534 kT | DeltaE = 63.703 timestep = 7.000 fs | nsteps = 2 | pseudowork = 7.108 kT | heat = 41.158 kT | DeltaE = 48.267 timestep = 7.000 fs | nsteps = 4 | pseudowork = 9.293 kT | heat = 48.937 kT | DeltaE = 58.231 timestep = 7.000 fs | nsteps = 8 | pseudowork = 12.803 kT | heat = 20.453 kT | DeltaE = 33.257 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.968 kT | heat = 7.803 kT | DeltaE = 26.771 timestep = 7.000 fs | nsteps = 32 | pseudowork = 25.038 kT | heat = 39.092 kT | DeltaE = 64.131 timestep = 7.000 fs | nsteps = 64 | pseudowork = 33.977 kT | heat = 39.674 kT | DeltaE = 73.652 timestep = 7.000 fs | nsteps = 128 | pseudowork = 64.131 kT | heat = 45.855 kT | DeltaE = 109.987 timestep = 7.000 fs | nsteps = 256 | pseudowork = 113.092 kT | heat = -60.251 kT | DeltaE = 52.842 timestep = 7.000 fs | nsteps = 512 | pseudowork = 199.348 kT | heat = -176.604 kT | DeltaE = 22.745 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 388.518 kT | heat = -333.439 kT | DeltaE = 55.076 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 754.609 kT | heat = -721.496 kT | DeltaE = 33.109 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1469.092 kT | heat = -1331.948 kT | DeltaE = 137.138 20.112 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 12.063 kT | heat = 5.127 kT | DeltaE = 17.190 timestep = 8.000 fs | nsteps = 2 | pseudowork = 13.650 kT | heat = -6.248 kT | DeltaE = 7.403 timestep = 8.000 fs | nsteps = 4 | pseudowork = 11.726 kT | heat = 0.150 kT | DeltaE = 11.878 timestep = 8.000 fs | nsteps = 8 | pseudowork = 16.273 kT | heat = 50.695 kT | DeltaE = 66.969 timestep = 8.000 fs | nsteps = 16 | pseudowork = 34.414 kT | heat = 43.649 kT | DeltaE = 78.064 timestep = 8.000 fs | nsteps = 32 | pseudowork = 56.127 kT | heat = 75.259 kT | DeltaE = 131.386 timestep = 8.000 fs | nsteps = 64 | pseudowork = 70.714 kT | heat = 32.485 kT | DeltaE = 103.200 timestep = 8.000 fs | nsteps = 128 | pseudowork = 127.503 kT | heat = 15.133 kT | DeltaE = 142.638 timestep = 8.000 fs | nsteps = 256 | pseudowork = 259.555 kT | heat = -127.333 kT | DeltaE = 132.224 timestep = 8.000 fs | nsteps = 512 | pseudowork = 511.303 kT | heat = -426.236 kT | DeltaE = 85.068 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1013.167 kT | heat = -910.667 kT | DeltaE = 102.502 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2122.268 kT | heat = -2020.156 kT | DeltaE = 102.113 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4079.400 kT | heat = -3920.524 kT | DeltaE = 158.886 20.120 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 37.257 kT | heat = -13.349 kT | DeltaE = 23.908 timestep = 9.000 fs | nsteps = 2 | pseudowork = 27.442 kT | heat = 43.947 kT | DeltaE = 71.389 timestep = 9.000 fs | nsteps = 4 | pseudowork = 42.274 kT | heat = 47.162 kT | DeltaE = 89.436 timestep = 9.000 fs | nsteps = 8 | pseudowork = 54.563 kT | heat = 56.083 kT | DeltaE = 110.646 timestep = 9.000 fs | nsteps = 16 | pseudowork = 68.144 kT | heat = -2.173 kT | DeltaE = 65.971 timestep = 9.000 fs | nsteps = 32 | pseudowork = 117.356 kT | heat = 34.827 kT | DeltaE = 152.184 timestep = 9.000 fs | nsteps = 64 | pseudowork = 171.430 kT | heat = -45.124 kT | DeltaE = 126.306 timestep = 9.000 fs | nsteps = 128 | pseudowork = 366.381 kT | heat = -230.853 kT | DeltaE = 135.529 timestep = 9.000 fs | nsteps = 256 | pseudowork = 788.915 kT | heat = -571.016 kT | DeltaE = 217.899 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1546.649 kT | heat = -1385.522 kT | DeltaE = 161.126 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.309 s 242.585 s elapsed this iteration GHMC sample 20 / 1000 | accepted 9877 / 10000 (98.770 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.027 kT | heat = -2.844 kT | DeltaE = -2.817 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.079 kT | heat = -5.246 kT | DeltaE = -5.167 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.161 kT | heat = 9.255 kT | DeltaE = 9.417 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.213 kT | heat = 8.377 kT | DeltaE = 8.590 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.458 kT | heat = 19.550 kT | DeltaE = 20.008 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.644 kT | heat = 9.713 kT | DeltaE = 10.358 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.291 kT | heat = 48.141 kT | DeltaE = 48.433 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.538 kT | heat = -16.373 kT | DeltaE = -15.835 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.296 kT | heat = -57.579 kT | DeltaE = -56.283 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.123 kT | heat = -74.678 kT | DeltaE = -71.556 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.524 kT | heat = 22.834 kT | DeltaE = 27.354 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.702 kT | heat = -99.211 kT | DeltaE = -88.513 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 23.334 kT | heat = -17.863 kT | DeltaE = 5.462 20.108 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.010 kT | heat = 15.033 kT | DeltaE = 15.043 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.026 kT | heat = 5.458 kT | DeltaE = 5.485 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.017 kT | heat = -3.749 kT | DeltaE = -3.765 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.082 kT | heat = 0.654 kT | DeltaE = 0.572 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.177 kT | heat = -55.926 kT | DeltaE = -55.748 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.055 kT | heat = -93.226 kT | DeltaE = -93.171 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.258 kT | heat = -41.036 kT | DeltaE = -40.778 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.268 kT | heat = -111.051 kT | DeltaE = -110.781 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.516 kT | heat = -54.528 kT | DeltaE = -55.044 timestep = 1.000 fs | nsteps = 512 | pseudowork = -2.618 kT | heat = -49.543 kT | DeltaE = -52.158 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.684 kT | heat = 4.981 kT | DeltaE = 3.303 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.460 kT | heat = 23.022 kT | DeltaE = 24.486 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.959 kT | heat = -13.075 kT | DeltaE = -9.109 20.113 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.008 kT | heat = -7.424 kT | DeltaE = -7.432 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.023 kT | heat = 14.020 kT | DeltaE = 13.998 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.006 kT | heat = 53.257 kT | DeltaE = 53.263 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.106 kT | heat = 63.335 kT | DeltaE = 63.229 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.606 kT | heat = 16.114 kT | DeltaE = 15.508 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.341 kT | heat = -34.321 kT | DeltaE = -34.661 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.272 kT | heat = -4.096 kT | DeltaE = -4.367 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.878 kT | heat = -13.047 kT | DeltaE = -12.170 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.261 kT | heat = 7.070 kT | DeltaE = 8.331 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.971 kT | heat = 26.320 kT | DeltaE = 27.292 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.755 kT | heat = -13.885 kT | DeltaE = -12.132 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.369 kT | heat = -40.451 kT | DeltaE = -40.823 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.193 kT | heat = 0.759 kT | DeltaE = -2.445 20.124 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.094 kT | heat = 20.319 kT | DeltaE = 20.226 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.201 kT | heat = 39.602 kT | DeltaE = 39.401 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.074 kT | heat = 46.833 kT | DeltaE = 46.760 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.095 kT | heat = 40.059 kT | DeltaE = 40.153 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.267 kT | heat = 36.483 kT | DeltaE = 36.217 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.676 kT | heat = 5.939 kT | DeltaE = 5.265 timestep = 2.000 fs | nsteps = 64 | pseudowork = -1.374 kT | heat = -48.675 kT | DeltaE = -50.047 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.916 kT | heat = -64.780 kT | DeltaE = -66.695 timestep = 2.000 fs | nsteps = 256 | pseudowork = -2.258 kT | heat = -25.481 kT | DeltaE = -27.738 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.644 kT | heat = 31.765 kT | DeltaE = 31.123 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.743 kT | heat = -17.415 kT | DeltaE = -20.153 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.563 kT | heat = -56.355 kT | DeltaE = -60.913 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.482 kT | heat = 19.568 kT | DeltaE = 15.087 20.108 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.017 kT | heat = -9.100 kT | DeltaE = -9.116 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.037 kT | heat = -11.785 kT | DeltaE = -11.822 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.840 kT | heat = -15.983 kT | DeltaE = -16.822 timestep = 2.500 fs | nsteps = 8 | pseudowork = -1.465 kT | heat = -4.014 kT | DeltaE = -5.479 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.981 kT | heat = -21.831 kT | DeltaE = -22.812 timestep = 2.500 fs | nsteps = 32 | pseudowork = -1.279 kT | heat = 61.563 kT | DeltaE = 60.284 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.787 kT | heat = -2.131 kT | DeltaE = -3.917 timestep = 2.500 fs | nsteps = 128 | pseudowork = -2.504 kT | heat = -10.477 kT | DeltaE = -12.980 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.945 kT | heat = -47.565 kT | DeltaE = -48.509 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.093 kT | heat = 30.074 kT | DeltaE = 32.167 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.972 kT | heat = -47.188 kT | DeltaE = -46.217 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -3.082 kT | heat = -20.640 kT | DeltaE = -23.724 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -5.243 kT | heat = 5.733 kT | DeltaE = 0.480 20.471 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.307 kT | heat = 5.465 kT | DeltaE = 5.158 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.541 kT | heat = 26.066 kT | DeltaE = 25.525 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.681 kT | heat = 17.738 kT | DeltaE = 17.058 timestep = 3.000 fs | nsteps = 8 | pseudowork = -1.359 kT | heat = -12.881 kT | DeltaE = -14.239 timestep = 3.000 fs | nsteps = 16 | pseudowork = -1.054 kT | heat = 3.965 kT | DeltaE = 2.912 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.339 kT | heat = 15.598 kT | DeltaE = 15.261 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.098 kT | heat = -21.974 kT | DeltaE = -23.071 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.033 kT | heat = -10.393 kT | DeltaE = -11.425 timestep = 3.000 fs | nsteps = 256 | pseudowork = -2.763 kT | heat = -75.279 kT | DeltaE = -78.040 timestep = 3.000 fs | nsteps = 512 | pseudowork = -2.938 kT | heat = -92.040 kT | DeltaE = -94.975 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -1.636 kT | heat = 14.352 kT | DeltaE = 12.720 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.152 kT | heat = -39.616 kT | DeltaE = -38.467 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 5.612 kT | heat = -16.463 kT | DeltaE = -10.855 20.451 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.869 kT | heat = -18.931 kT | DeltaE = -19.799 timestep = 4.000 fs | nsteps = 2 | pseudowork = -1.004 kT | heat = 23.977 kT | DeltaE = 22.973 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.707 kT | heat = 25.864 kT | DeltaE = 25.157 timestep = 4.000 fs | nsteps = 8 | pseudowork = -2.444 kT | heat = -17.833 kT | DeltaE = -20.278 timestep = 4.000 fs | nsteps = 16 | pseudowork = -2.543 kT | heat = 54.343 kT | DeltaE = 51.800 timestep = 4.000 fs | nsteps = 32 | pseudowork = -2.019 kT | heat = 29.972 kT | DeltaE = 27.953 timestep = 4.000 fs | nsteps = 64 | pseudowork = -2.477 kT | heat = 8.591 kT | DeltaE = 6.114 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.417 kT | heat = -5.367 kT | DeltaE = -4.949 timestep = 4.000 fs | nsteps = 256 | pseudowork = -3.888 kT | heat = 3.643 kT | DeltaE = -0.244 timestep = 4.000 fs | nsteps = 512 | pseudowork = -0.567 kT | heat = 39.745 kT | DeltaE = 39.176 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 5.368 kT | heat = -5.456 kT | DeltaE = -0.090 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 19.181 kT | heat = 53.254 kT | DeltaE = 72.433 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 52.158 kT | heat = -15.929 kT | DeltaE = 36.226 20.080 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.073 kT | heat = 10.015 kT | DeltaE = 10.089 timestep = 5.000 fs | nsteps = 2 | pseudowork = -1.120 kT | heat = -16.553 kT | DeltaE = -17.673 timestep = 5.000 fs | nsteps = 4 | pseudowork = -4.423 kT | heat = -37.308 kT | DeltaE = -41.731 timestep = 5.000 fs | nsteps = 8 | pseudowork = -1.116 kT | heat = 30.832 kT | DeltaE = 29.715 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.683 kT | heat = -42.822 kT | DeltaE = -42.138 timestep = 5.000 fs | nsteps = 32 | pseudowork = -0.838 kT | heat = -70.572 kT | DeltaE = -71.409 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.300 kT | heat = 7.772 kT | DeltaE = 13.072 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.496 kT | heat = 50.972 kT | DeltaE = 61.469 timestep = 5.000 fs | nsteps = 256 | pseudowork = 12.626 kT | heat = 4.117 kT | DeltaE = 16.744 timestep = 5.000 fs | nsteps = 512 | pseudowork = 23.157 kT | heat = -24.026 kT | DeltaE = -0.869 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 38.322 kT | heat = -0.570 kT | DeltaE = 37.751 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 109.391 kT | heat = -100.317 kT | DeltaE = 9.078 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 181.158 kT | heat = -31.624 kT | DeltaE = 149.539 20.060 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.122 kT | heat = 36.636 kT | DeltaE = 37.758 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.513 kT | heat = 66.120 kT | DeltaE = 68.633 timestep = 6.000 fs | nsteps = 4 | pseudowork = 0.413 kT | heat = 25.740 kT | DeltaE = 26.153 timestep = 6.000 fs | nsteps = 8 | pseudowork = 4.695 kT | heat = 37.781 kT | DeltaE = 42.476 timestep = 6.000 fs | nsteps = 16 | pseudowork = 2.698 kT | heat = -21.040 kT | DeltaE = -18.343 timestep = 6.000 fs | nsteps = 32 | pseudowork = 1.756 kT | heat = 41.169 kT | DeltaE = 42.926 timestep = 6.000 fs | nsteps = 64 | pseudowork = 10.995 kT | heat = 31.055 kT | DeltaE = 42.053 timestep = 6.000 fs | nsteps = 128 | pseudowork = 14.719 kT | heat = 8.054 kT | DeltaE = 22.773 timestep = 6.000 fs | nsteps = 256 | pseudowork = 42.245 kT | heat = -41.497 kT | DeltaE = 0.747 timestep = 6.000 fs | nsteps = 512 | pseudowork = 69.531 kT | heat = -32.521 kT | DeltaE = 37.009 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 116.487 kT | heat = -53.687 kT | DeltaE = 62.802 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 251.704 kT | heat = -197.526 kT | DeltaE = 54.178 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 529.085 kT | heat = -459.582 kT | DeltaE = 69.501 20.475 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 7.081 kT | heat = 1.411 kT | DeltaE = 8.493 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.085 kT | heat = 64.161 kT | DeltaE = 72.246 timestep = 7.000 fs | nsteps = 4 | pseudowork = 4.873 kT | heat = 37.704 kT | DeltaE = 42.577 timestep = 7.000 fs | nsteps = 8 | pseudowork = 2.360 kT | heat = 48.579 kT | DeltaE = 50.939 timestep = 7.000 fs | nsteps = 16 | pseudowork = 4.873 kT | heat = 30.439 kT | DeltaE = 35.312 timestep = 7.000 fs | nsteps = 32 | pseudowork = 4.885 kT | heat = 26.779 kT | DeltaE = 31.664 timestep = 7.000 fs | nsteps = 64 | pseudowork = 25.237 kT | heat = 67.551 kT | DeltaE = 92.788 timestep = 7.000 fs | nsteps = 128 | pseudowork = 32.987 kT | heat = -31.000 kT | DeltaE = 1.987 timestep = 7.000 fs | nsteps = 256 | pseudowork = 79.877 kT | heat = 38.879 kT | DeltaE = 118.758 timestep = 7.000 fs | nsteps = 512 | pseudowork = 176.641 kT | heat = -80.564 kT | DeltaE = 96.078 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 362.180 kT | heat = -310.724 kT | DeltaE = 51.457 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 761.805 kT | heat = -614.254 kT | DeltaE = 147.554 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1425.365 kT | heat = -1294.653 kT | DeltaE = 130.717 20.085 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 18.359 kT | heat = 21.139 kT | DeltaE = 39.498 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.053 kT | heat = 17.825 kT | DeltaE = 33.879 timestep = 8.000 fs | nsteps = 4 | pseudowork = 8.398 kT | heat = 13.774 kT | DeltaE = 22.172 timestep = 8.000 fs | nsteps = 8 | pseudowork = 23.376 kT | heat = 47.549 kT | DeltaE = 70.926 timestep = 8.000 fs | nsteps = 16 | pseudowork = 23.872 kT | heat = 83.146 kT | DeltaE = 107.018 timestep = 8.000 fs | nsteps = 32 | pseudowork = 42.862 kT | heat = 51.928 kT | DeltaE = 94.790 timestep = 8.000 fs | nsteps = 64 | pseudowork = 70.984 kT | heat = -43.458 kT | DeltaE = 27.526 timestep = 8.000 fs | nsteps = 128 | pseudowork = 157.137 kT | heat = -27.722 kT | DeltaE = 129.416 timestep = 8.000 fs | nsteps = 256 | pseudowork = 289.431 kT | heat = -80.692 kT | DeltaE = 208.739 timestep = 8.000 fs | nsteps = 512 | pseudowork = 528.342 kT | heat = -440.831 kT | DeltaE = 87.510 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1047.706 kT | heat = -896.876 kT | DeltaE = 150.830 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2115.454 kT | heat = -2038.315 kT | DeltaE = 77.142 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4157.870 kT | heat = -4049.953 kT | DeltaE = 107.922 20.079 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 32.618 kT | heat = 14.688 kT | DeltaE = 47.307 timestep = 9.000 fs | nsteps = 2 | pseudowork = 14.165 kT | heat = 6.085 kT | DeltaE = 20.250 timestep = 9.000 fs | nsteps = 4 | pseudowork = 38.614 kT | heat = 32.330 kT | DeltaE = 70.944 timestep = 9.000 fs | nsteps = 8 | pseudowork = 45.979 kT | heat = -8.709 kT | DeltaE = 37.271 timestep = 9.000 fs | nsteps = 16 | pseudowork = 59.624 kT | heat = -1.915 kT | DeltaE = 57.709 timestep = 9.000 fs | nsteps = 32 | pseudowork = 105.861 kT | heat = -50.818 kT | DeltaE = 55.043 timestep = 9.000 fs | nsteps = 64 | pseudowork = 208.234 kT | heat = -99.671 kT | DeltaE = 108.564 timestep = 9.000 fs | nsteps = 128 | pseudowork = 409.359 kT | heat = -216.539 kT | DeltaE = 192.822 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.411 s 242.837 s elapsed this iteration GHMC sample 21 / 1000 | accepted 9889 / 10000 (98.890 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.001 kT | heat = -14.281 kT | DeltaE = -14.281 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.000 kT | heat = -23.224 kT | DeltaE = -23.224 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.006 kT | heat = -11.504 kT | DeltaE = -11.498 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.050 kT | heat = -16.775 kT | DeltaE = -16.826 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.247 kT | heat = 3.177 kT | DeltaE = 2.930 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.086 kT | heat = -53.687 kT | DeltaE = -53.773 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.190 kT | heat = 15.828 kT | DeltaE = 16.018 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.017 kT | heat = 70.099 kT | DeltaE = 71.118 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.713 kT | heat = 26.217 kT | DeltaE = 27.931 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.965 kT | heat = 6.216 kT | DeltaE = 9.184 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.556 kT | heat = -19.747 kT | DeltaE = -14.188 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 8.748 kT | heat = -22.947 kT | DeltaE = -14.202 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 22.803 kT | heat = 48.453 kT | DeltaE = 71.246 20.077 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.002 kT | heat = 17.121 kT | DeltaE = 17.123 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.029 kT | heat = 20.103 kT | DeltaE = 20.073 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.059 kT | heat = 5.055 kT | DeltaE = 4.996 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.104 kT | heat = 30.252 kT | DeltaE = 30.147 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.096 kT | heat = 58.369 kT | DeltaE = 58.273 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.230 kT | heat = 27.775 kT | DeltaE = 28.004 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.623 kT | heat = 2.058 kT | DeltaE = 2.681 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.492 kT | heat = 16.067 kT | DeltaE = 16.558 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.096 kT | heat = 78.091 kT | DeltaE = 78.184 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.029 kT | heat = 121.234 kT | DeltaE = 120.204 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -2.469 kT | heat = 44.694 kT | DeltaE = 42.223 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -3.083 kT | heat = -3.675 kT | DeltaE = -6.766 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -2.886 kT | heat = 71.153 kT | DeltaE = 68.253 20.079 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.018 kT | heat = 12.325 kT | DeltaE = 12.343 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.005 kT | heat = 5.162 kT | DeltaE = 5.157 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.045 kT | heat = 36.824 kT | DeltaE = 36.780 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.085 kT | heat = 24.783 kT | DeltaE = 24.868 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.089 kT | heat = 40.774 kT | DeltaE = 40.685 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.055 kT | heat = 21.787 kT | DeltaE = 21.731 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.456 kT | heat = 106.370 kT | DeltaE = 106.827 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.842 kT | heat = 20.285 kT | DeltaE = 21.128 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.069 kT | heat = 25.149 kT | DeltaE = 25.219 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.352 kT | heat = -8.309 kT | DeltaE = -9.660 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.700 kT | heat = -4.387 kT | DeltaE = -5.087 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.511 kT | heat = 38.408 kT | DeltaE = 38.912 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.220 kT | heat = 42.572 kT | DeltaE = 42.344 20.080 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.063 kT | heat = -2.687 kT | DeltaE = -2.750 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.128 kT | heat = 46.063 kT | DeltaE = 45.935 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.062 kT | heat = 12.222 kT | DeltaE = 12.159 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.321 kT | heat = -49.222 kT | DeltaE = -49.543 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.145 kT | heat = 2.918 kT | DeltaE = 2.773 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.284 kT | heat = 30.539 kT | DeltaE = 30.255 timestep = 2.000 fs | nsteps = 64 | pseudowork = -1.462 kT | heat = 90.952 kT | DeltaE = 89.490 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.191 kT | heat = 35.325 kT | DeltaE = 35.135 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.230 kT | heat = 34.203 kT | DeltaE = 34.435 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.228 kT | heat = 19.750 kT | DeltaE = 19.522 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.410 kT | heat = -2.068 kT | DeltaE = -3.474 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.723 kT | heat = 34.708 kT | DeltaE = 31.989 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 0.111 kT | heat = 8.966 kT | DeltaE = 9.084 20.086 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.124 kT | heat = 5.067 kT | DeltaE = 5.191 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.189 kT | heat = 34.680 kT | DeltaE = 34.869 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.481 kT | heat = 34.473 kT | DeltaE = 33.992 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.486 kT | heat = -10.379 kT | DeltaE = -10.865 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.930 kT | heat = 36.149 kT | DeltaE = 35.219 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.659 kT | heat = 16.833 kT | DeltaE = 16.174 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.535 kT | heat = -9.751 kT | DeltaE = -10.286 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.504 kT | heat = 63.675 kT | DeltaE = 63.169 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.475 kT | heat = 96.852 kT | DeltaE = 95.377 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.924 kT | heat = 35.347 kT | DeltaE = 33.425 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.304 kT | heat = 53.372 kT | DeltaE = 53.067 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.208 kT | heat = 126.043 kT | DeltaE = 126.251 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.749 kT | heat = 53.517 kT | DeltaE = 54.269 20.082 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.108 kT | heat = -21.610 kT | DeltaE = -21.501 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.150 kT | heat = 11.959 kT | DeltaE = 11.809 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.375 kT | heat = 26.879 kT | DeltaE = 26.503 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.290 kT | heat = 20.291 kT | DeltaE = 20.580 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.329 kT | heat = 34.716 kT | DeltaE = 36.044 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.838 kT | heat = 56.053 kT | DeltaE = 57.892 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.118 kT | heat = 15.925 kT | DeltaE = 17.042 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.187 kT | heat = 41.357 kT | DeltaE = 42.543 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.198 kT | heat = 64.080 kT | DeltaE = 63.882 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.645 kT | heat = -10.280 kT | DeltaE = -9.633 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 7.030 kT | heat = 58.381 kT | DeltaE = 65.417 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.848 kT | heat = 84.732 kT | DeltaE = 90.592 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 9.922 kT | heat = -16.637 kT | DeltaE = -6.698 20.090 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.548 kT | heat = 17.935 kT | DeltaE = 18.484 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.472 kT | heat = 28.240 kT | DeltaE = 28.711 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.447 kT | heat = 33.092 kT | DeltaE = 33.539 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.132 kT | heat = 75.089 kT | DeltaE = 76.221 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.281 kT | heat = 9.845 kT | DeltaE = 9.562 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.603 kT | heat = 42.162 kT | DeltaE = 42.764 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.810 kT | heat = 49.725 kT | DeltaE = 52.535 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.962 kT | heat = 55.542 kT | DeltaE = 60.502 timestep = 4.000 fs | nsteps = 256 | pseudowork = 7.814 kT | heat = 27.950 kT | DeltaE = 35.763 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.062 kT | heat = 46.472 kT | DeltaE = 55.532 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.104 kT | heat = 36.481 kT | DeltaE = 48.583 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 24.218 kT | heat = 39.212 kT | DeltaE = 63.426 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 40.458 kT | heat = -29.489 kT | DeltaE = 10.964 20.085 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.890 kT | heat = 37.069 kT | DeltaE = 37.959 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.819 kT | heat = 4.061 kT | DeltaE = 4.880 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.460 kT | heat = 34.261 kT | DeltaE = 35.720 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.720 kT | heat = 9.607 kT | DeltaE = 12.326 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.916 kT | heat = 71.097 kT | DeltaE = 74.012 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.515 kT | heat = 66.124 kT | DeltaE = 70.639 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.062 kT | heat = 18.209 kT | DeltaE = 24.270 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.910 kT | heat = 103.388 kT | DeltaE = 110.297 timestep = 5.000 fs | nsteps = 256 | pseudowork = 1.219 kT | heat = 86.742 kT | DeltaE = 87.963 timestep = 5.000 fs | nsteps = 512 | pseudowork = 11.274 kT | heat = 11.246 kT | DeltaE = 22.521 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 36.266 kT | heat = -7.749 kT | DeltaE = 28.519 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 101.494 kT | heat = -4.734 kT | DeltaE = 96.761 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 213.881 kT | heat = -228.630 kT | DeltaE = -14.747 20.096 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.807 kT | heat = 10.125 kT | DeltaE = 12.932 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.407 kT | heat = 17.088 kT | DeltaE = 20.495 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.861 kT | heat = 69.396 kT | DeltaE = 75.257 timestep = 6.000 fs | nsteps = 8 | pseudowork = 4.902 kT | heat = 51.149 kT | DeltaE = 56.052 timestep = 6.000 fs | nsteps = 16 | pseudowork = 11.936 kT | heat = 79.838 kT | DeltaE = 91.773 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.490 kT | heat = 119.832 kT | DeltaE = 133.320 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.653 kT | heat = 120.869 kT | DeltaE = 134.521 timestep = 6.000 fs | nsteps = 128 | pseudowork = 23.219 kT | heat = 64.583 kT | DeltaE = 87.802 timestep = 6.000 fs | nsteps = 256 | pseudowork = 48.070 kT | heat = 97.715 kT | DeltaE = 145.783 timestep = 6.000 fs | nsteps = 512 | pseudowork = 69.642 kT | heat = 70.297 kT | DeltaE = 139.939 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 133.302 kT | heat = -53.889 kT | DeltaE = 79.413 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 254.199 kT | heat = -171.426 kT | DeltaE = 82.772 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 517.857 kT | heat = -515.553 kT | DeltaE = 2.302 20.076 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 10.927 kT | heat = 14.763 kT | DeltaE = 25.689 timestep = 7.000 fs | nsteps = 2 | pseudowork = 18.294 kT | heat = 66.245 kT | DeltaE = 84.538 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.990 kT | heat = 46.081 kT | DeltaE = 59.071 timestep = 7.000 fs | nsteps = 8 | pseudowork = 17.571 kT | heat = 53.429 kT | DeltaE = 70.998 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.246 kT | heat = 28.872 kT | DeltaE = 44.118 timestep = 7.000 fs | nsteps = 32 | pseudowork = 14.749 kT | heat = 67.861 kT | DeltaE = 82.610 timestep = 7.000 fs | nsteps = 64 | pseudowork = 39.979 kT | heat = 57.253 kT | DeltaE = 97.232 timestep = 7.000 fs | nsteps = 128 | pseudowork = 60.669 kT | heat = 48.497 kT | DeltaE = 109.167 timestep = 7.000 fs | nsteps = 256 | pseudowork = 108.858 kT | heat = -7.025 kT | DeltaE = 101.834 timestep = 7.000 fs | nsteps = 512 | pseudowork = 202.455 kT | heat = -45.123 kT | DeltaE = 157.335 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 346.263 kT | heat = -275.356 kT | DeltaE = 70.908 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 744.211 kT | heat = -682.330 kT | DeltaE = 61.884 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1486.758 kT | heat = -1276.452 kT | DeltaE = 210.309 20.097 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 22.345 kT | heat = 49.166 kT | DeltaE = 71.510 timestep = 8.000 fs | nsteps = 2 | pseudowork = 22.862 kT | heat = 27.785 kT | DeltaE = 50.647 timestep = 8.000 fs | nsteps = 4 | pseudowork = 25.923 kT | heat = 64.376 kT | DeltaE = 90.300 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.672 kT | heat = 75.720 kT | DeltaE = 106.392 timestep = 8.000 fs | nsteps = 16 | pseudowork = 46.427 kT | heat = 65.108 kT | DeltaE = 111.535 timestep = 8.000 fs | nsteps = 32 | pseudowork = 72.507 kT | heat = 9.783 kT | DeltaE = 82.291 timestep = 8.000 fs | nsteps = 64 | pseudowork = 96.965 kT | heat = 56.477 kT | DeltaE = 153.442 timestep = 8.000 fs | nsteps = 128 | pseudowork = 146.495 kT | heat = 11.705 kT | DeltaE = 158.201 timestep = 8.000 fs | nsteps = 256 | pseudowork = 274.222 kT | heat = -128.604 kT | DeltaE = 145.618 timestep = 8.000 fs | nsteps = 512 | pseudowork = 529.151 kT | heat = -429.451 kT | DeltaE = 99.697 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1064.641 kT | heat = -910.963 kT | DeltaE = 153.675 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2108.896 kT | heat = -1990.004 kT | DeltaE = 118.893 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4191.573 kT | heat = -4018.201 kT | DeltaE = 173.376 20.079 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 38.575 kT | heat = 66.568 kT | DeltaE = 105.143 timestep = 9.000 fs | nsteps = 2 | pseudowork = 61.542 kT | heat = 114.817 kT | DeltaE = 176.359 timestep = 9.000 fs | nsteps = 4 | pseudowork = 78.856 kT | heat = 184.027 kT | DeltaE = 262.882 timestep = 9.000 fs | nsteps = 8 | pseudowork = 88.101 kT | heat = 112.342 kT | DeltaE = 200.443 timestep = 9.000 fs | nsteps = 16 | pseudowork = 88.320 kT | heat = 77.915 kT | DeltaE = 166.236 timestep = 9.000 fs | nsteps = 32 | pseudowork = 141.260 kT | heat = 45.448 kT | DeltaE = 186.709 timestep = 9.000 fs | nsteps = 64 | pseudowork = 222.639 kT | heat = 19.641 kT | DeltaE = 242.280 timestep = 9.000 fs | nsteps = 128 | pseudowork = 412.530 kT | heat = -184.286 kT | DeltaE = 228.245 timestep = 9.000 fs | nsteps = 256 | pseudowork = 764.644 kT | heat = -558.920 kT | DeltaE = 205.727 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.019 s 241.204 s elapsed this iteration GHMC sample 22 / 1000 | accepted 9885 / 10000 (98.850 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.055 kT | heat = -7.347 kT | DeltaE = -7.292 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.078 kT | heat = -0.199 kT | DeltaE = -0.122 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.091 kT | heat = -7.268 kT | DeltaE = -7.177 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.074 kT | heat = 0.708 kT | DeltaE = 0.782 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.065 kT | heat = -27.204 kT | DeltaE = -27.269 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.330 kT | heat = 24.781 kT | DeltaE = 24.451 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.316 kT | heat = 10.498 kT | DeltaE = 10.183 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.761 kT | heat = 20.243 kT | DeltaE = 21.005 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.391 kT | heat = 20.996 kT | DeltaE = 22.385 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.479 kT | heat = 1.560 kT | DeltaE = 5.036 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.924 kT | heat = -31.551 kT | DeltaE = -27.632 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.179 kT | heat = 78.884 kT | DeltaE = 90.054 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 21.666 kT | heat = -54.520 kT | DeltaE = -32.857 20.075 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.030 kT | heat = 3.284 kT | DeltaE = 3.313 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.039 kT | heat = 3.945 kT | DeltaE = 3.984 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.014 kT | heat = -1.592 kT | DeltaE = -1.578 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.101 kT | heat = -14.450 kT | DeltaE = -14.551 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.350 kT | heat = -23.315 kT | DeltaE = -23.666 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.314 kT | heat = 11.336 kT | DeltaE = 11.022 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.017 kT | heat = 45.004 kT | DeltaE = 44.988 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.030 kT | heat = 13.968 kT | DeltaE = 13.938 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.613 kT | heat = 15.392 kT | DeltaE = 16.006 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.273 kT | heat = 19.246 kT | DeltaE = 18.975 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.098 kT | heat = 15.003 kT | DeltaE = 14.905 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.247 kT | heat = -51.554 kT | DeltaE = -52.799 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -3.265 kT | heat = 75.743 kT | DeltaE = 72.480 20.429 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.026 kT | heat = -18.023 kT | DeltaE = -17.997 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.042 kT | heat = -22.722 kT | DeltaE = -22.680 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.106 kT | heat = -23.443 kT | DeltaE = -23.337 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.099 kT | heat = 0.379 kT | DeltaE = 0.478 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.032 kT | heat = 33.780 kT | DeltaE = 33.813 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.076 kT | heat = 40.775 kT | DeltaE = 40.850 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.305 kT | heat = -66.734 kT | DeltaE = -66.430 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.271 kT | heat = -11.261 kT | DeltaE = -9.990 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.729 kT | heat = 1.337 kT | DeltaE = 2.065 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.929 kT | heat = -8.693 kT | DeltaE = -6.766 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.953 kT | heat = -23.871 kT | DeltaE = -21.919 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.726 kT | heat = 66.284 kT | DeltaE = 68.007 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 3.273 kT | heat = -24.697 kT | DeltaE = -21.424 20.113 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.020 kT | heat = -25.491 kT | DeltaE = -25.471 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.058 kT | heat = -6.980 kT | DeltaE = -6.921 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.106 kT | heat = -6.179 kT | DeltaE = -6.073 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.121 kT | heat = -10.877 kT | DeltaE = -10.756 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.215 kT | heat = -16.843 kT | DeltaE = -17.058 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.202 kT | heat = -0.895 kT | DeltaE = -1.097 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.297 kT | heat = -36.742 kT | DeltaE = -37.039 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.919 kT | heat = -31.752 kT | DeltaE = -30.831 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.977 kT | heat = -50.376 kT | DeltaE = -49.398 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.235 kT | heat = 36.677 kT | DeltaE = 37.914 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.352 kT | heat = 19.680 kT | DeltaE = 19.332 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.853 kT | heat = 72.952 kT | DeltaE = 73.811 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.926 kT | heat = 56.269 kT | DeltaE = 55.348 20.086 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.003 kT | heat = -14.073 kT | DeltaE = -14.076 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.062 kT | heat = 7.706 kT | DeltaE = 7.768 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.176 kT | heat = 11.495 kT | DeltaE = 11.318 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.126 kT | heat = 11.826 kT | DeltaE = 11.701 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.663 kT | heat = 36.496 kT | DeltaE = 37.158 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.010 kT | heat = 4.862 kT | DeltaE = 4.851 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.668 kT | heat = -16.151 kT | DeltaE = -16.820 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.191 kT | heat = 13.938 kT | DeltaE = 14.128 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.386 kT | heat = -56.393 kT | DeltaE = -56.780 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.037 kT | heat = 23.610 kT | DeltaE = 23.645 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.114 kT | heat = 18.695 kT | DeltaE = 18.809 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.221 kT | heat = 13.458 kT | DeltaE = 13.231 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.163 kT | heat = -38.241 kT | DeltaE = -40.420 20.497 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.093 kT | heat = -15.054 kT | DeltaE = -14.962 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.179 kT | heat = -6.816 kT | DeltaE = -6.637 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.665 kT | heat = -6.997 kT | DeltaE = -6.332 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.338 kT | heat = 9.898 kT | DeltaE = 9.560 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.372 kT | heat = 87.988 kT | DeltaE = 89.360 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.106 kT | heat = 10.713 kT | DeltaE = 10.607 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.781 kT | heat = 82.604 kT | DeltaE = 83.385 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.417 kT | heat = 7.023 kT | DeltaE = 8.440 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.145 kT | heat = -30.777 kT | DeltaE = -30.632 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.393 kT | heat = 81.919 kT | DeltaE = 85.312 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 5.717 kT | heat = 100.817 kT | DeltaE = 106.529 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 6.612 kT | heat = -26.648 kT | DeltaE = -20.047 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 7.206 kT | heat = 72.023 kT | DeltaE = 79.221 20.097 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.061 kT | heat = 11.944 kT | DeltaE = 11.883 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.180 kT | heat = -6.215 kT | DeltaE = -6.035 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.945 kT | heat = 11.133 kT | DeltaE = 13.078 timestep = 4.000 fs | nsteps = 8 | pseudowork = -1.203 kT | heat = 24.735 kT | DeltaE = 23.533 timestep = 4.000 fs | nsteps = 16 | pseudowork = 3.231 kT | heat = 62.573 kT | DeltaE = 65.804 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.651 kT | heat = 9.069 kT | DeltaE = 9.721 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.916 kT | heat = 104.027 kT | DeltaE = 106.943 timestep = 4.000 fs | nsteps = 128 | pseudowork = 5.887 kT | heat = 51.788 kT | DeltaE = 57.676 timestep = 4.000 fs | nsteps = 256 | pseudowork = 10.208 kT | heat = 26.695 kT | DeltaE = 36.902 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.838 kT | heat = 3.879 kT | DeltaE = 15.716 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 18.970 kT | heat = 24.700 kT | DeltaE = 43.668 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 48.078 kT | heat = 99.576 kT | DeltaE = 147.654 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 68.420 kT | heat = -98.798 kT | DeltaE = -30.380 20.087 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.568 kT | heat = 23.445 kT | DeltaE = 26.013 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.603 kT | heat = 68.747 kT | DeltaE = 72.349 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.393 kT | heat = 23.774 kT | DeltaE = 28.167 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.415 kT | heat = 29.561 kT | DeltaE = 33.976 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.384 kT | heat = -11.548 kT | DeltaE = -11.163 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.054 kT | heat = 0.351 kT | DeltaE = 3.405 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.112 kT | heat = 48.033 kT | DeltaE = 53.145 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.023 kT | heat = -12.508 kT | DeltaE = -6.483 timestep = 5.000 fs | nsteps = 256 | pseudowork = 7.549 kT | heat = 50.124 kT | DeltaE = 57.674 timestep = 5.000 fs | nsteps = 512 | pseudowork = 19.453 kT | heat = 56.130 kT | DeltaE = 75.586 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 69.452 kT | heat = 37.947 kT | DeltaE = 107.401 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 117.538 kT | heat = -75.301 kT | DeltaE = 42.238 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 207.895 kT | heat = -174.955 kT | DeltaE = 32.938 20.440 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.402 kT | heat = -11.735 kT | DeltaE = -9.334 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.884 kT | heat = 14.120 kT | DeltaE = 17.004 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.255 kT | heat = 12.807 kT | DeltaE = 18.061 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.511 kT | heat = 59.886 kT | DeltaE = 70.397 timestep = 6.000 fs | nsteps = 16 | pseudowork = 4.458 kT | heat = 85.845 kT | DeltaE = 90.303 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.607 kT | heat = 27.415 kT | DeltaE = 35.022 timestep = 6.000 fs | nsteps = 64 | pseudowork = 11.644 kT | heat = 69.587 kT | DeltaE = 81.229 timestep = 6.000 fs | nsteps = 128 | pseudowork = 22.158 kT | heat = 115.801 kT | DeltaE = 137.957 timestep = 6.000 fs | nsteps = 256 | pseudowork = 53.816 kT | heat = 188.846 kT | DeltaE = 242.659 timestep = 6.000 fs | nsteps = 512 | pseudowork = 94.382 kT | heat = 0.854 kT | DeltaE = 95.233 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 161.825 kT | heat = -92.693 kT | DeltaE = 69.131 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 318.882 kT | heat = -271.385 kT | DeltaE = 47.497 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 571.178 kT | heat = -385.459 kT | DeltaE = 185.714 20.086 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 10.801 kT | heat = 44.771 kT | DeltaE = 55.573 timestep = 7.000 fs | nsteps = 2 | pseudowork = 11.861 kT | heat = 39.410 kT | DeltaE = 51.270 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.996 kT | heat = 24.568 kT | DeltaE = 37.564 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.941 kT | heat = 73.790 kT | DeltaE = 87.731 timestep = 7.000 fs | nsteps = 16 | pseudowork = 11.817 kT | heat = 38.456 kT | DeltaE = 50.272 timestep = 7.000 fs | nsteps = 32 | pseudowork = 15.542 kT | heat = -9.726 kT | DeltaE = 5.815 timestep = 7.000 fs | nsteps = 64 | pseudowork = 33.333 kT | heat = 47.646 kT | DeltaE = 80.978 timestep = 7.000 fs | nsteps = 128 | pseudowork = 54.925 kT | heat = -92.292 kT | DeltaE = -37.368 timestep = 7.000 fs | nsteps = 256 | pseudowork = 108.897 kT | heat = 10.530 kT | DeltaE = 119.426 timestep = 7.000 fs | nsteps = 512 | pseudowork = 213.539 kT | heat = -45.406 kT | DeltaE = 168.136 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 400.263 kT | heat = -329.076 kT | DeltaE = 71.192 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 762.466 kT | heat = -628.573 kT | DeltaE = 133.900 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1480.790 kT | heat = -1310.663 kT | DeltaE = 170.139 20.081 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 20.743 kT | heat = 7.768 kT | DeltaE = 28.511 timestep = 8.000 fs | nsteps = 2 | pseudowork = 27.343 kT | heat = 63.173 kT | DeltaE = 90.517 timestep = 8.000 fs | nsteps = 4 | pseudowork = 25.013 kT | heat = 48.504 kT | DeltaE = 73.517 timestep = 8.000 fs | nsteps = 8 | pseudowork = 46.680 kT | heat = 66.295 kT | DeltaE = 112.975 timestep = 8.000 fs | nsteps = 16 | pseudowork = 37.893 kT | heat = 53.292 kT | DeltaE = 91.186 timestep = 8.000 fs | nsteps = 32 | pseudowork = 65.269 kT | heat = 67.484 kT | DeltaE = 132.753 timestep = 8.000 fs | nsteps = 64 | pseudowork = 87.306 kT | heat = 16.166 kT | DeltaE = 103.472 timestep = 8.000 fs | nsteps = 128 | pseudowork = 153.888 kT | heat = 67.481 kT | DeltaE = 221.369 timestep = 8.000 fs | nsteps = 256 | pseudowork = 317.238 kT | heat = -166.468 kT | DeltaE = 150.770 timestep = 8.000 fs | nsteps = 512 | pseudowork = 607.371 kT | heat = -444.436 kT | DeltaE = 162.933 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1131.259 kT | heat = -979.783 kT | DeltaE = 151.475 timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.417 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 33.879 kT | heat = 32.337 kT | DeltaE = 66.215 timestep = 9.000 fs | nsteps = 2 | pseudowork = 27.204 kT | heat = 46.418 kT | DeltaE = 73.622 timestep = 9.000 fs | nsteps = 4 | pseudowork = 39.332 kT | heat = 79.202 kT | DeltaE = 118.534 timestep = 9.000 fs | nsteps = 8 | pseudowork = 34.759 kT | heat = 122.375 kT | DeltaE = 157.134 timestep = 9.000 fs | nsteps = 16 | pseudowork = 61.532 kT | heat = 64.383 kT | DeltaE = 125.915 timestep = 9.000 fs | nsteps = 32 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.008 s 242.669 s elapsed this iteration GHMC sample 23 / 1000 | accepted 9889 / 10000 (98.890 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.019 kT | heat = 15.170 kT | DeltaE = 15.188 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.028 kT | heat = 11.928 kT | DeltaE = 11.956 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.073 kT | heat = 19.322 kT | DeltaE = 19.395 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.043 kT | heat = -5.523 kT | DeltaE = -5.480 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.008 kT | heat = -60.748 kT | DeltaE = -60.740 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.246 kT | heat = -72.657 kT | DeltaE = -72.411 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.343 kT | heat = -36.290 kT | DeltaE = -35.946 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.391 kT | heat = 44.382 kT | DeltaE = 45.773 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.077 kT | heat = 0.194 kT | DeltaE = 2.271 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.384 kT | heat = 36.496 kT | DeltaE = 39.881 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.498 kT | heat = 47.821 kT | DeltaE = 55.320 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.192 kT | heat = 14.967 kT | DeltaE = 29.158 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 26.000 kT | heat = -56.432 kT | DeltaE = -30.432 20.057 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.021 kT | heat = 10.605 kT | DeltaE = 10.626 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.056 kT | heat = 3.708 kT | DeltaE = 3.764 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.013 kT | heat = 20.236 kT | DeltaE = 20.249 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.071 kT | heat = -25.183 kT | DeltaE = -25.254 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.368 kT | heat = -43.813 kT | DeltaE = -44.181 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.381 kT | heat = -3.974 kT | DeltaE = -4.354 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.262 kT | heat = -2.660 kT | DeltaE = -2.923 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.156 kT | heat = -35.579 kT | DeltaE = -35.421 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.714 kT | heat = -25.490 kT | DeltaE = -26.202 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.478 kT | heat = 5.812 kT | DeltaE = 4.339 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.283 kT | heat = 52.788 kT | DeltaE = 51.510 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.860 kT | heat = -16.668 kT | DeltaE = -14.809 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.837 kT | heat = -25.643 kT | DeltaE = -23.807 20.080 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.025 kT | heat = -4.319 kT | DeltaE = -4.344 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.078 kT | heat = 8.960 kT | DeltaE = 8.882 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.217 kT | heat = -0.412 kT | DeltaE = -0.630 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.193 kT | heat = -10.765 kT | DeltaE = -10.958 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.330 kT | heat = 21.837 kT | DeltaE = 21.507 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.608 kT | heat = 40.554 kT | DeltaE = 39.947 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.672 kT | heat = 65.659 kT | DeltaE = 64.988 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.951 kT | heat = -6.757 kT | DeltaE = -8.706 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.496 kT | heat = 40.857 kT | DeltaE = 39.362 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.215 kT | heat = -8.204 kT | DeltaE = -9.420 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.114 kT | heat = -128.527 kT | DeltaE = -128.417 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.670 kT | heat = -74.606 kT | DeltaE = -77.281 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -5.950 kT | heat = -19.432 kT | DeltaE = -25.382 20.071 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.142 kT | heat = 8.408 kT | DeltaE = 8.265 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.300 kT | heat = 26.162 kT | DeltaE = 25.861 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.294 kT | heat = -0.694 kT | DeltaE = -0.989 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.289 kT | heat = 50.937 kT | DeltaE = 51.226 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.151 kT | heat = 30.927 kT | DeltaE = 31.078 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.601 kT | heat = 80.397 kT | DeltaE = 80.998 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.561 kT | heat = -39.697 kT | DeltaE = -39.136 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.687 kT | heat = 15.586 kT | DeltaE = 16.274 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.414 kT | heat = 10.610 kT | DeltaE = 12.025 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.864 kT | heat = -56.394 kT | DeltaE = -55.529 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 1.692 kT | heat = -7.448 kT | DeltaE = -5.753 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.993 kT | heat = -44.290 kT | DeltaE = -43.296 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.600 kT | heat = -72.086 kT | DeltaE = -73.686 20.079 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.278 kT | heat = 2.590 kT | DeltaE = 2.311 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.304 kT | heat = -12.051 kT | DeltaE = -12.356 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.059 kT | heat = 8.046 kT | DeltaE = 8.105 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.392 kT | heat = 6.395 kT | DeltaE = 6.002 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.233 kT | heat = 27.344 kT | DeltaE = 27.110 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.014 kT | heat = -40.931 kT | DeltaE = -40.946 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.324 kT | heat = -32.761 kT | DeltaE = -33.084 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.152 kT | heat = 10.428 kT | DeltaE = 10.277 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.966 kT | heat = -19.282 kT | DeltaE = -21.247 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.253 kT | heat = 16.269 kT | DeltaE = 14.017 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.603 kT | heat = -56.151 kT | DeltaE = -56.753 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.583 kT | heat = -70.051 kT | DeltaE = -72.633 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -3.881 kT | heat = 25.641 kT | DeltaE = 21.761 20.078 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.427 kT | heat = -5.284 kT | DeltaE = -5.711 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.901 kT | heat = -24.144 kT | DeltaE = -25.045 timestep = 3.000 fs | nsteps = 4 | pseudowork = -1.287 kT | heat = -40.490 kT | DeltaE = -41.777 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.282 kT | heat = -0.491 kT | DeltaE = 0.791 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.029 kT | heat = -12.222 kT | DeltaE = -12.252 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.646 kT | heat = 48.240 kT | DeltaE = 48.886 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.364 kT | heat = 39.944 kT | DeltaE = 39.581 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.159 kT | heat = 64.400 kT | DeltaE = 64.560 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.456 kT | heat = 5.674 kT | DeltaE = 6.128 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.579 kT | heat = 18.344 kT | DeltaE = 19.920 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.150 kT | heat = 72.837 kT | DeltaE = 74.982 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.915 kT | heat = -29.899 kT | DeltaE = -28.995 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 11.744 kT | heat = 31.494 kT | DeltaE = 43.225 20.076 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.994 kT | heat = 21.385 kT | DeltaE = 20.391 timestep = 4.000 fs | nsteps = 2 | pseudowork = -1.103 kT | heat = 11.387 kT | DeltaE = 10.284 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.019 kT | heat = -16.944 kT | DeltaE = -15.925 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.726 kT | heat = 4.131 kT | DeltaE = 4.857 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.389 kT | heat = -28.607 kT | DeltaE = -27.218 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.685 kT | heat = -33.352 kT | DeltaE = -31.668 timestep = 4.000 fs | nsteps = 64 | pseudowork = -1.070 kT | heat = -51.141 kT | DeltaE = -52.212 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.624 kT | heat = 53.681 kT | DeltaE = 56.304 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.205 kT | heat = 21.158 kT | DeltaE = 26.361 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.858 kT | heat = 82.347 kT | DeltaE = 88.202 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 13.640 kT | heat = -33.290 kT | DeltaE = -19.648 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 24.731 kT | heat = 23.351 kT | DeltaE = 48.084 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 48.348 kT | heat = -129.680 kT | DeltaE = -81.328 20.038 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -1.612 kT | heat = -7.762 kT | DeltaE = -9.374 timestep = 5.000 fs | nsteps = 2 | pseudowork = -1.318 kT | heat = -26.203 kT | DeltaE = -27.522 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.911 kT | heat = -19.081 kT | DeltaE = -19.992 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.255 kT | heat = 20.072 kT | DeltaE = 20.326 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.752 kT | heat = -2.634 kT | DeltaE = 0.117 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.014 kT | heat = 40.567 kT | DeltaE = 45.580 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.218 kT | heat = -6.415 kT | DeltaE = -0.197 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.491 kT | heat = 3.915 kT | DeltaE = 12.405 timestep = 5.000 fs | nsteps = 256 | pseudowork = 18.005 kT | heat = -32.585 kT | DeltaE = -14.581 timestep = 5.000 fs | nsteps = 512 | pseudowork = 27.585 kT | heat = -42.069 kT | DeltaE = -14.489 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 58.543 kT | heat = 95.029 kT | DeltaE = 153.567 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 115.918 kT | heat = -147.715 kT | DeltaE = -31.802 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 194.966 kT | heat = -175.594 kT | DeltaE = 19.375 20.068 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.189 kT | heat = 9.978 kT | DeltaE = 11.167 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.548 kT | heat = -1.080 kT | DeltaE = 2.467 timestep = 6.000 fs | nsteps = 4 | pseudowork = 1.640 kT | heat = 5.933 kT | DeltaE = 7.573 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.967 kT | heat = 59.553 kT | DeltaE = 65.520 timestep = 6.000 fs | nsteps = 16 | pseudowork = 11.930 kT | heat = 38.739 kT | DeltaE = 50.669 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.409 kT | heat = -43.913 kT | DeltaE = -30.504 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.910 kT | heat = -44.265 kT | DeltaE = -28.355 timestep = 6.000 fs | nsteps = 128 | pseudowork = 32.189 kT | heat = 0.112 kT | DeltaE = 32.301 timestep = 6.000 fs | nsteps = 256 | pseudowork = 48.188 kT | heat = -8.852 kT | DeltaE = 39.337 timestep = 6.000 fs | nsteps = 512 | pseudowork = 93.378 kT | heat = -13.338 kT | DeltaE = 80.042 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 163.846 kT | heat = -186.133 kT | DeltaE = -22.286 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 287.500 kT | heat = -292.598 kT | DeltaE = -5.098 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 528.965 kT | heat = -446.238 kT | DeltaE = 82.728 20.080 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 3.249 kT | heat = -21.686 kT | DeltaE = -18.437 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.320 kT | heat = -25.817 kT | DeltaE = -17.497 timestep = 7.000 fs | nsteps = 4 | pseudowork = 10.507 kT | heat = -2.727 kT | DeltaE = 7.780 timestep = 7.000 fs | nsteps = 8 | pseudowork = 14.209 kT | heat = 17.318 kT | DeltaE = 31.527 timestep = 7.000 fs | nsteps = 16 | pseudowork = 10.027 kT | heat = -27.914 kT | DeltaE = -17.888 timestep = 7.000 fs | nsteps = 32 | pseudowork = 19.145 kT | heat = 74.955 kT | DeltaE = 94.100 timestep = 7.000 fs | nsteps = 64 | pseudowork = 21.695 kT | heat = 6.883 kT | DeltaE = 28.578 timestep = 7.000 fs | nsteps = 128 | pseudowork = 36.642 kT | heat = 47.383 kT | DeltaE = 84.024 timestep = 7.000 fs | nsteps = 256 | pseudowork = 92.664 kT | heat = -64.675 kT | DeltaE = 27.990 timestep = 7.000 fs | nsteps = 512 | pseudowork = 190.296 kT | heat = -92.532 kT | DeltaE = 97.767 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 344.569 kT | heat = -357.797 kT | DeltaE = -13.222 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 704.364 kT | heat = -544.322 kT | DeltaE = 160.049 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1558.601 kT | heat = -1501.465 kT | DeltaE = 57.144 20.066 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 15.622 kT | heat = 13.721 kT | DeltaE = 29.343 timestep = 8.000 fs | nsteps = 2 | pseudowork = 18.381 kT | heat = 11.495 kT | DeltaE = 29.876 timestep = 8.000 fs | nsteps = 4 | pseudowork = 18.978 kT | heat = 24.657 kT | DeltaE = 43.635 timestep = 8.000 fs | nsteps = 8 | pseudowork = 45.345 kT | heat = 44.127 kT | DeltaE = 89.473 timestep = 8.000 fs | nsteps = 16 | pseudowork = 44.438 kT | heat = 73.713 kT | DeltaE = 118.151 timestep = 8.000 fs | nsteps = 32 | pseudowork = 53.280 kT | heat = 95.687 kT | DeltaE = 148.967 timestep = 8.000 fs | nsteps = 64 | pseudowork = 78.158 kT | heat = -8.912 kT | DeltaE = 69.247 timestep = 8.000 fs | nsteps = 128 | pseudowork = 143.001 kT | heat = -74.904 kT | DeltaE = 68.097 timestep = 8.000 fs | nsteps = 256 | pseudowork = 266.136 kT | heat = -193.128 kT | DeltaE = 73.007 timestep = 8.000 fs | nsteps = 512 | pseudowork = 496.058 kT | heat = -399.303 kT | DeltaE = 96.754 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 937.465 kT | heat = -840.934 kT | DeltaE = 96.529 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1820.748 kT | heat = -1740.355 kT | DeltaE = 80.390 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3790.139 kT | heat = -3652.892 kT | DeltaE = 137.238 20.062 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 25.471 kT | heat = 15.122 kT | DeltaE = 40.593 timestep = 9.000 fs | nsteps = 2 | pseudowork = 37.577 kT | heat = 51.937 kT | DeltaE = 89.513 timestep = 9.000 fs | nsteps = 4 | pseudowork = 58.477 kT | heat = 64.195 kT | DeltaE = 122.672 timestep = 9.000 fs | nsteps = 8 | pseudowork = 62.171 kT | heat = 88.904 kT | DeltaE = 151.074 timestep = 9.000 fs | nsteps = 16 | pseudowork = 82.634 kT | heat = 22.261 kT | DeltaE = 104.896 timestep = 9.000 fs | nsteps = 32 | pseudowork = 117.772 kT | heat = 62.295 kT | DeltaE = 180.068 timestep = 9.000 fs | nsteps = 64 | pseudowork = 237.256 kT | heat = -76.639 kT | DeltaE = 160.616 timestep = 9.000 fs | nsteps = 128 | pseudowork = 430.501 kT | heat = -313.699 kT | DeltaE = 116.801 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.980 s 240.988 s elapsed this iteration GHMC sample 24 / 1000 | accepted 9876 / 10000 (98.760 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.027 kT | heat = -8.890 kT | DeltaE = -8.862 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.052 kT | heat = -0.345 kT | DeltaE = -0.293 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.100 kT | heat = 6.708 kT | DeltaE = 6.808 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.092 kT | heat = -3.128 kT | DeltaE = -3.035 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.256 kT | heat = -0.100 kT | DeltaE = 0.156 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.555 kT | heat = 66.679 kT | DeltaE = 67.234 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.896 kT | heat = 23.675 kT | DeltaE = 24.571 timestep = 0.500 fs | nsteps = 128 | pseudowork = 2.307 kT | heat = 39.297 kT | DeltaE = 41.605 timestep = 0.500 fs | nsteps = 256 | pseudowork = 4.120 kT | heat = 23.671 kT | DeltaE = 27.793 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.680 kT | heat = -2.285 kT | DeltaE = 1.398 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.459 kT | heat = 23.940 kT | DeltaE = 28.402 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.364 kT | heat = 56.701 kT | DeltaE = 66.068 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 19.492 kT | heat = 33.289 kT | DeltaE = 52.786 20.412 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.027 kT | heat = -7.339 kT | DeltaE = -7.366 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.023 kT | heat = 22.996 kT | DeltaE = 22.973 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.009 kT | heat = 26.395 kT | DeltaE = 26.386 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.022 kT | heat = 48.005 kT | DeltaE = 48.028 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.034 kT | heat = -1.766 kT | DeltaE = -1.732 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.387 kT | heat = 66.043 kT | DeltaE = 66.431 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.524 kT | heat = 28.360 kT | DeltaE = 28.883 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.842 kT | heat = 34.341 kT | DeltaE = 35.181 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.117 kT | heat = 35.790 kT | DeltaE = 36.906 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.087 kT | heat = 42.999 kT | DeltaE = 45.086 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.189 kT | heat = 16.846 kT | DeltaE = 18.034 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.103 kT | heat = 128.654 kT | DeltaE = 127.548 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -1.955 kT | heat = 189.523 kT | DeltaE = 187.565 20.076 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.065 kT | heat = 6.929 kT | DeltaE = 6.864 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.088 kT | heat = 18.772 kT | DeltaE = 18.684 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.116 kT | heat = 31.398 kT | DeltaE = 31.282 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.128 kT | heat = -29.911 kT | DeltaE = -30.039 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.289 kT | heat = 14.440 kT | DeltaE = 14.151 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.019 kT | heat = 67.485 kT | DeltaE = 67.505 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.177 kT | heat = 50.546 kT | DeltaE = 50.723 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.598 kT | heat = 143.706 kT | DeltaE = 144.305 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.647 kT | heat = 35.688 kT | DeltaE = 35.042 timestep = 1.500 fs | nsteps = 512 | pseudowork = -3.701 kT | heat = 66.573 kT | DeltaE = 62.874 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -4.029 kT | heat = 85.977 kT | DeltaE = 81.950 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -6.070 kT | heat = 92.648 kT | DeltaE = 86.581 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -6.322 kT | heat = 11.462 kT | DeltaE = 5.147 20.044 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.044 kT | heat = -2.491 kT | DeltaE = -2.535 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.027 kT | heat = 6.329 kT | DeltaE = 6.302 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.002 kT | heat = 48.200 kT | DeltaE = 48.198 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.012 kT | heat = 11.407 kT | DeltaE = 11.395 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.096 kT | heat = 25.405 kT | DeltaE = 25.501 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.349 kT | heat = 62.602 kT | DeltaE = 62.951 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.706 kT | heat = 115.627 kT | DeltaE = 116.333 timestep = 2.000 fs | nsteps = 128 | pseudowork = 1.363 kT | heat = 50.960 kT | DeltaE = 52.322 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.084 kT | heat = 35.892 kT | DeltaE = 36.974 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.954 kT | heat = 40.168 kT | DeltaE = 41.122 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.533 kT | heat = 59.135 kT | DeltaE = 57.601 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.621 kT | heat = 61.500 kT | DeltaE = 59.882 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.551 kT | heat = 169.256 kT | DeltaE = 168.703 20.423 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.155 kT | heat = -2.834 kT | DeltaE = -2.989 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.386 kT | heat = 15.634 kT | DeltaE = 15.248 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.588 kT | heat = 0.993 kT | DeltaE = 0.406 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.096 kT | heat = 25.515 kT | DeltaE = 25.418 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.187 kT | heat = 24.275 kT | DeltaE = 24.462 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.509 kT | heat = 5.519 kT | DeltaE = 6.028 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.049 kT | heat = 83.706 kT | DeltaE = 83.754 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.987 kT | heat = 74.777 kT | DeltaE = 75.765 timestep = 2.500 fs | nsteps = 256 | pseudowork = 2.993 kT | heat = 57.710 kT | DeltaE = 60.705 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.620 kT | heat = 84.030 kT | DeltaE = 85.651 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.552 kT | heat = 21.945 kT | DeltaE = 22.499 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.167 kT | heat = 78.331 kT | DeltaE = 78.168 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.706 kT | heat = 54.976 kT | DeltaE = 56.681 20.055 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.262 kT | heat = -1.914 kT | DeltaE = -2.176 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.325 kT | heat = 21.379 kT | DeltaE = 21.054 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.171 kT | heat = 21.630 kT | DeltaE = 21.459 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.034 kT | heat = 28.784 kT | DeltaE = 28.818 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.179 kT | heat = 46.472 kT | DeltaE = 46.651 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.765 kT | heat = 116.084 kT | DeltaE = 116.849 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.005 kT | heat = 101.729 kT | DeltaE = 102.734 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.468 kT | heat = 58.134 kT | DeltaE = 59.603 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.861 kT | heat = 72.812 kT | DeltaE = 75.673 timestep = 3.000 fs | nsteps = 512 | pseudowork = 4.798 kT | heat = 62.222 kT | DeltaE = 67.020 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 8.104 kT | heat = 132.363 kT | DeltaE = 140.469 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 3.135 kT | heat = 97.906 kT | DeltaE = 101.041 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 12.620 kT | heat = 50.301 kT | DeltaE = 62.924 20.059 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.443 kT | heat = 7.575 kT | DeltaE = 7.132 timestep = 4.000 fs | nsteps = 2 | pseudowork = -1.120 kT | heat = 12.258 kT | DeltaE = 11.137 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.484 kT | heat = 43.952 kT | DeltaE = 45.436 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.298 kT | heat = 66.948 kT | DeltaE = 68.246 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.132 kT | heat = 48.020 kT | DeltaE = 49.152 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.826 kT | heat = 101.556 kT | DeltaE = 104.383 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.920 kT | heat = 44.229 kT | DeltaE = 49.149 timestep = 4.000 fs | nsteps = 128 | pseudowork = 6.811 kT | heat = 22.977 kT | DeltaE = 29.788 timestep = 4.000 fs | nsteps = 256 | pseudowork = 11.008 kT | heat = 50.454 kT | DeltaE = 61.463 timestep = 4.000 fs | nsteps = 512 | pseudowork = 13.406 kT | heat = 72.196 kT | DeltaE = 85.604 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 21.659 kT | heat = 51.279 kT | DeltaE = 72.940 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 37.628 kT | heat = 41.791 kT | DeltaE = 79.422 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 53.685 kT | heat = 9.267 kT | DeltaE = 62.956 20.414 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -1.322 kT | heat = 19.650 kT | DeltaE = 18.328 timestep = 5.000 fs | nsteps = 2 | pseudowork = -1.226 kT | heat = 13.757 kT | DeltaE = 12.530 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.681 kT | heat = -25.919 kT | DeltaE = -26.600 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.361 kT | heat = 90.314 kT | DeltaE = 94.676 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.417 kT | heat = 79.954 kT | DeltaE = 85.372 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.390 kT | heat = 108.463 kT | DeltaE = 112.854 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.449 kT | heat = 89.849 kT | DeltaE = 94.299 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.076 kT | heat = 115.778 kT | DeltaE = 122.856 timestep = 5.000 fs | nsteps = 256 | pseudowork = 12.554 kT | heat = -19.413 kT | DeltaE = -6.857 timestep = 5.000 fs | nsteps = 512 | pseudowork = 27.753 kT | heat = 2.530 kT | DeltaE = 30.287 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 47.703 kT | heat = 115.987 kT | DeltaE = 163.693 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 82.701 kT | heat = 20.910 kT | DeltaE = 103.613 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 176.193 kT | heat = -50.391 kT | DeltaE = 125.798 20.057 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.890 kT | heat = 10.418 kT | DeltaE = 12.308 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.996 kT | heat = 14.382 kT | DeltaE = 17.379 timestep = 6.000 fs | nsteps = 4 | pseudowork = 8.208 kT | heat = -25.697 kT | DeltaE = -17.489 timestep = 6.000 fs | nsteps = 8 | pseudowork = 9.747 kT | heat = 41.578 kT | DeltaE = 51.325 timestep = 6.000 fs | nsteps = 16 | pseudowork = 14.568 kT | heat = 170.380 kT | DeltaE = 184.947 timestep = 6.000 fs | nsteps = 32 | pseudowork = 15.308 kT | heat = 36.904 kT | DeltaE = 52.211 timestep = 6.000 fs | nsteps = 64 | pseudowork = 25.450 kT | heat = 118.890 kT | DeltaE = 144.341 timestep = 6.000 fs | nsteps = 128 | pseudowork = 31.015 kT | heat = 77.964 kT | DeltaE = 108.980 timestep = 6.000 fs | nsteps = 256 | pseudowork = 38.325 kT | heat = 108.742 kT | DeltaE = 147.068 timestep = 6.000 fs | nsteps = 512 | pseudowork = 67.031 kT | heat = 38.213 kT | DeltaE = 105.243 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 115.066 kT | heat = -46.722 kT | DeltaE = 68.342 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 257.512 kT | heat = -90.486 kT | DeltaE = 167.025 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 549.874 kT | heat = -417.521 kT | DeltaE = 132.353 20.062 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 3.793 kT | heat = 51.575 kT | DeltaE = 55.369 timestep = 7.000 fs | nsteps = 2 | pseudowork = 10.672 kT | heat = 71.995 kT | DeltaE = 82.667 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.389 kT | heat = 63.121 kT | DeltaE = 75.510 timestep = 7.000 fs | nsteps = 8 | pseudowork = 14.213 kT | heat = 86.092 kT | DeltaE = 100.305 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.458 kT | heat = 138.523 kT | DeltaE = 153.980 timestep = 7.000 fs | nsteps = 32 | pseudowork = 19.755 kT | heat = 157.841 kT | DeltaE = 177.597 timestep = 7.000 fs | nsteps = 64 | pseudowork = 37.633 kT | heat = 116.966 kT | DeltaE = 154.599 timestep = 7.000 fs | nsteps = 128 | pseudowork = 58.649 kT | heat = 148.270 kT | DeltaE = 206.919 timestep = 7.000 fs | nsteps = 256 | pseudowork = 94.498 kT | heat = 61.201 kT | DeltaE = 155.698 timestep = 7.000 fs | nsteps = 512 | pseudowork = 194.812 kT | heat = -72.900 kT | DeltaE = 121.910 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 383.485 kT | heat = -171.349 kT | DeltaE = 212.136 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 758.913 kT | heat = -555.009 kT | DeltaE = 203.907 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1469.642 kT | heat = -1338.809 kT | DeltaE = 130.842 20.409 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 10.647 kT | heat = 2.450 kT | DeltaE = 13.098 timestep = 8.000 fs | nsteps = 2 | pseudowork = 21.610 kT | heat = 18.584 kT | DeltaE = 40.194 timestep = 8.000 fs | nsteps = 4 | pseudowork = 31.999 kT | heat = 66.912 kT | DeltaE = 98.911 timestep = 8.000 fs | nsteps = 8 | pseudowork = 48.300 kT | heat = 191.844 kT | DeltaE = 240.144 timestep = 8.000 fs | nsteps = 16 | pseudowork = 34.014 kT | heat = 128.346 kT | DeltaE = 162.362 timestep = 8.000 fs | nsteps = 32 | pseudowork = 37.845 kT | heat = 133.161 kT | DeltaE = 171.009 timestep = 8.000 fs | nsteps = 64 | pseudowork = 82.540 kT | heat = 59.078 kT | DeltaE = 141.619 timestep = 8.000 fs | nsteps = 128 | pseudowork = 159.499 kT | heat = -0.738 kT | DeltaE = 158.763 timestep = 8.000 fs | nsteps = 256 | pseudowork = 294.556 kT | heat = -133.649 kT | DeltaE = 160.911 timestep = 8.000 fs | nsteps = 512 | pseudowork = 588.418 kT | heat = -337.649 kT | DeltaE = 250.771 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1120.097 kT | heat = -963.133 kT | DeltaE = 156.968 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2122.674 kT | heat = -1931.444 kT | DeltaE = 191.231 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4189.878 kT | heat = -3996.756 kT | DeltaE = 193.131 20.056 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 29.898 kT | heat = 49.407 kT | DeltaE = 79.306 timestep = 9.000 fs | nsteps = 2 | pseudowork = 48.776 kT | heat = 60.182 kT | DeltaE = 108.959 timestep = 9.000 fs | nsteps = 4 | pseudowork = 50.146 kT | heat = 74.143 kT | DeltaE = 124.288 timestep = 9.000 fs | nsteps = 8 | pseudowork = 85.091 kT | heat = 106.055 kT | DeltaE = 191.146 timestep = 9.000 fs | nsteps = 16 | pseudowork = 95.971 kT | heat = 81.494 kT | DeltaE = 177.465 timestep = 9.000 fs | nsteps = 32 | pseudowork = 145.670 kT | heat = 91.305 kT | DeltaE = 236.976 timestep = 9.000 fs | nsteps = 64 | pseudowork = 253.344 kT | heat = -30.683 kT | DeltaE = 222.662 timestep = 9.000 fs | nsteps = 128 | pseudowork = 489.140 kT | heat = -290.940 kT | DeltaE = 198.201 timestep = 9.000 fs | nsteps = 256 | pseudowork = 850.345 kT | heat = -626.070 kT | DeltaE = 224.277 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.978 s 242.742 s elapsed this iteration GHMC sample 25 / 1000 | accepted 9874 / 10000 (98.740 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.025 kT | heat = -7.056 kT | DeltaE = -7.082 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.028 kT | heat = 16.585 kT | DeltaE = 16.557 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.003 kT | heat = 11.384 kT | DeltaE = 11.380 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.024 kT | heat = 25.553 kT | DeltaE = 25.576 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.146 kT | heat = 35.118 kT | DeltaE = 35.263 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.351 kT | heat = 55.077 kT | DeltaE = 55.426 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.393 kT | heat = 48.787 kT | DeltaE = 49.177 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.876 kT | heat = 73.078 kT | DeltaE = 73.951 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.991 kT | heat = 13.077 kT | DeltaE = 14.062 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.927 kT | heat = 27.814 kT | DeltaE = 30.737 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.547 kT | heat = -26.915 kT | DeltaE = -19.370 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.533 kT | heat = -17.682 kT | DeltaE = -8.152 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.895 kT | heat = -10.609 kT | DeltaE = 14.282 20.053 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.010 kT | heat = 4.584 kT | DeltaE = 4.573 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.017 kT | heat = -3.406 kT | DeltaE = -3.424 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.010 kT | heat = -22.768 kT | DeltaE = -22.779 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.023 kT | heat = -28.577 kT | DeltaE = -28.555 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.387 kT | heat = -19.468 kT | DeltaE = -19.083 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.448 kT | heat = -23.386 kT | DeltaE = -22.939 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.905 kT | heat = -49.296 kT | DeltaE = -48.393 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.126 kT | heat = 22.949 kT | DeltaE = 24.075 timestep = 1.000 fs | nsteps = 256 | pseudowork = 2.158 kT | heat = 4.262 kT | DeltaE = 6.422 timestep = 1.000 fs | nsteps = 512 | pseudowork = 4.045 kT | heat = 45.056 kT | DeltaE = 49.106 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 6.447 kT | heat = -26.345 kT | DeltaE = -19.895 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 7.146 kT | heat = 67.603 kT | DeltaE = 74.748 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 9.502 kT | heat = 5.907 kT | DeltaE = 15.410 20.061 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.013 kT | heat = -0.295 kT | DeltaE = -0.308 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.028 kT | heat = 14.478 kT | DeltaE = 14.505 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.167 kT | heat = 11.550 kT | DeltaE = 11.717 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.392 kT | heat = 27.625 kT | DeltaE = 28.017 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.410 kT | heat = 56.819 kT | DeltaE = 57.229 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.477 kT | heat = -14.344 kT | DeltaE = -13.868 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.568 kT | heat = 1.937 kT | DeltaE = 2.503 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.015 kT | heat = 1.433 kT | DeltaE = 1.416 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.176 kT | heat = 15.884 kT | DeltaE = 16.060 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.350 kT | heat = 31.447 kT | DeltaE = 31.798 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.917 kT | heat = 1.784 kT | DeltaE = 2.706 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.773 kT | heat = 3.089 kT | DeltaE = 5.864 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 3.500 kT | heat = 52.154 kT | DeltaE = 55.649 20.031 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.040 kT | heat = -9.289 kT | DeltaE = -9.249 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.178 kT | heat = -5.146 kT | DeltaE = -4.968 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.500 kT | heat = 5.691 kT | DeltaE = 6.191 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.285 kT | heat = 43.752 kT | DeltaE = 44.038 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.535 kT | heat = 11.554 kT | DeltaE = 12.089 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.303 kT | heat = -4.248 kT | DeltaE = -3.944 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.524 kT | heat = 61.925 kT | DeltaE = 62.450 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.687 kT | heat = 5.816 kT | DeltaE = 5.128 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.912 kT | heat = 59.522 kT | DeltaE = 60.434 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.130 kT | heat = -48.911 kT | DeltaE = -48.783 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.127 kT | heat = 82.821 kT | DeltaE = 81.691 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.038 kT | heat = -1.853 kT | DeltaE = -4.896 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.947 kT | heat = 62.444 kT | DeltaE = 59.489 20.063 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.024 kT | heat = -24.742 kT | DeltaE = -24.719 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.227 kT | heat = -7.722 kT | DeltaE = -7.495 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.632 kT | heat = 24.718 kT | DeltaE = 25.351 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.557 kT | heat = 13.160 kT | DeltaE = 13.717 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.941 kT | heat = 34.124 kT | DeltaE = 35.065 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.866 kT | heat = 58.350 kT | DeltaE = 59.217 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.315 kT | heat = -26.234 kT | DeltaE = -25.920 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.305 kT | heat = 29.680 kT | DeltaE = 29.984 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.266 kT | heat = 39.321 kT | DeltaE = 40.585 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.442 kT | heat = -49.086 kT | DeltaE = -49.530 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.039 kT | heat = 109.976 kT | DeltaE = 110.012 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.371 kT | heat = 85.815 kT | DeltaE = 85.446 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.236 kT | heat = 2.741 kT | DeltaE = 2.507 20.091 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.195 kT | heat = -11.290 kT | DeltaE = -11.096 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.697 kT | heat = 27.078 kT | DeltaE = 27.775 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.084 kT | heat = 9.863 kT | DeltaE = 10.946 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.332 kT | heat = -12.272 kT | DeltaE = -11.940 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.485 kT | heat = 13.944 kT | DeltaE = 14.428 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.316 kT | heat = -15.009 kT | DeltaE = -14.693 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.994 kT | heat = -7.060 kT | DeltaE = -6.066 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.623 kT | heat = -45.360 kT | DeltaE = -43.735 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.852 kT | heat = -34.067 kT | DeltaE = -32.215 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.649 kT | heat = 54.667 kT | DeltaE = 57.316 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 6.207 kT | heat = -23.283 kT | DeltaE = -17.076 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.142 kT | heat = 7.857 kT | DeltaE = 9.004 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 2.719 kT | heat = -17.064 kT | DeltaE = -14.341 20.080 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.808 kT | heat = 20.370 kT | DeltaE = 21.177 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.844 kT | heat = 38.883 kT | DeltaE = 40.727 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.659 kT | heat = 52.989 kT | DeltaE = 55.648 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.294 kT | heat = 16.257 kT | DeltaE = 18.550 timestep = 4.000 fs | nsteps = 16 | pseudowork = 3.595 kT | heat = 50.806 kT | DeltaE = 54.401 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.654 kT | heat = 5.427 kT | DeltaE = 9.080 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.205 kT | heat = 53.015 kT | DeltaE = 57.219 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.754 kT | heat = -34.531 kT | DeltaE = -29.779 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.915 kT | heat = 34.870 kT | DeltaE = 39.783 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.701 kT | heat = 58.200 kT | DeltaE = 65.897 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.889 kT | heat = -17.362 kT | DeltaE = -4.477 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 29.123 kT | heat = 5.813 kT | DeltaE = 34.935 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 32.951 kT | heat = 10.283 kT | DeltaE = 43.236 20.090 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.504 kT | heat = 39.675 kT | DeltaE = 42.179 timestep = 5.000 fs | nsteps = 2 | pseudowork = 7.102 kT | heat = 38.905 kT | DeltaE = 46.007 timestep = 5.000 fs | nsteps = 4 | pseudowork = 5.996 kT | heat = 74.121 kT | DeltaE = 80.116 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.512 kT | heat = 36.213 kT | DeltaE = 41.725 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.596 kT | heat = -0.043 kT | DeltaE = 5.554 timestep = 5.000 fs | nsteps = 32 | pseudowork = 9.373 kT | heat = 51.479 kT | DeltaE = 60.853 timestep = 5.000 fs | nsteps = 64 | pseudowork = 9.227 kT | heat = 38.924 kT | DeltaE = 48.153 timestep = 5.000 fs | nsteps = 128 | pseudowork = 14.424 kT | heat = 103.961 kT | DeltaE = 118.387 timestep = 5.000 fs | nsteps = 256 | pseudowork = 29.937 kT | heat = 120.394 kT | DeltaE = 150.331 timestep = 5.000 fs | nsteps = 512 | pseudowork = 47.268 kT | heat = 53.655 kT | DeltaE = 100.922 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 60.597 kT | heat = -113.897 kT | DeltaE = -53.304 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 91.956 kT | heat = -82.680 kT | DeltaE = 9.269 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 180.462 kT | heat = -142.965 kT | DeltaE = 37.498 20.105 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.474 kT | heat = 6.597 kT | DeltaE = 10.070 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.134 kT | heat = 20.818 kT | DeltaE = 26.951 timestep = 6.000 fs | nsteps = 4 | pseudowork = 12.182 kT | heat = 65.447 kT | DeltaE = 77.628 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.669 kT | heat = -1.237 kT | DeltaE = 9.431 timestep = 6.000 fs | nsteps = 16 | pseudowork = 12.633 kT | heat = 65.741 kT | DeltaE = 78.374 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.850 kT | heat = 82.467 kT | DeltaE = 96.316 timestep = 6.000 fs | nsteps = 64 | pseudowork = 21.743 kT | heat = 47.316 kT | DeltaE = 69.059 timestep = 6.000 fs | nsteps = 128 | pseudowork = 17.277 kT | heat = 57.937 kT | DeltaE = 75.216 timestep = 6.000 fs | nsteps = 256 | pseudowork = 28.185 kT | heat = 42.824 kT | DeltaE = 71.010 timestep = 6.000 fs | nsteps = 512 | pseudowork = 64.448 kT | heat = 15.195 kT | DeltaE = 79.643 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 128.459 kT | heat = 7.562 kT | DeltaE = 136.020 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 285.266 kT | heat = -247.073 kT | DeltaE = 38.196 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 550.710 kT | heat = -465.195 kT | DeltaE = 85.522 20.075 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 15.048 kT | heat = 14.271 kT | DeltaE = 29.318 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.654 kT | heat = 26.580 kT | DeltaE = 39.233 timestep = 7.000 fs | nsteps = 4 | pseudowork = 21.772 kT | heat = 83.517 kT | DeltaE = 105.289 timestep = 7.000 fs | nsteps = 8 | pseudowork = 19.832 kT | heat = 49.402 kT | DeltaE = 69.234 timestep = 7.000 fs | nsteps = 16 | pseudowork = 23.056 kT | heat = 56.175 kT | DeltaE = 79.231 timestep = 7.000 fs | nsteps = 32 | pseudowork = 23.591 kT | heat = 71.220 kT | DeltaE = 94.812 timestep = 7.000 fs | nsteps = 64 | pseudowork = 36.919 kT | heat = 90.257 kT | DeltaE = 127.178 timestep = 7.000 fs | nsteps = 128 | pseudowork = 53.972 kT | heat = 47.188 kT | DeltaE = 101.161 timestep = 7.000 fs | nsteps = 256 | pseudowork = 96.455 kT | heat = 103.316 kT | DeltaE = 199.772 timestep = 7.000 fs | nsteps = 512 | pseudowork = 189.201 kT | heat = -15.456 kT | DeltaE = 173.746 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 337.359 kT | heat = -269.801 kT | DeltaE = 67.560 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 695.112 kT | heat = -641.310 kT | DeltaE = 53.802 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1463.362 kT | heat = -1359.154 kT | DeltaE = 104.210 20.088 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.491 kT | heat = 7.225 kT | DeltaE = 28.716 timestep = 8.000 fs | nsteps = 2 | pseudowork = 24.241 kT | heat = 40.032 kT | DeltaE = 64.272 timestep = 8.000 fs | nsteps = 4 | pseudowork = 21.981 kT | heat = 85.587 kT | DeltaE = 107.569 timestep = 8.000 fs | nsteps = 8 | pseudowork = 40.575 kT | heat = 167.332 kT | DeltaE = 207.907 timestep = 8.000 fs | nsteps = 16 | pseudowork = 51.266 kT | heat = 131.252 kT | DeltaE = 182.518 timestep = 8.000 fs | nsteps = 32 | pseudowork = 55.338 kT | heat = 47.318 kT | DeltaE = 102.655 timestep = 8.000 fs | nsteps = 64 | pseudowork = 86.555 kT | heat = 63.046 kT | DeltaE = 149.600 timestep = 8.000 fs | nsteps = 128 | pseudowork = 165.870 kT | heat = -11.155 kT | DeltaE = 154.713 timestep = 8.000 fs | nsteps = 256 | pseudowork = 302.792 kT | heat = -210.276 kT | DeltaE = 92.514 timestep = 8.000 fs | nsteps = 512 | pseudowork = 505.977 kT | heat = -355.801 kT | DeltaE = 150.172 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1027.365 kT | heat = -864.849 kT | DeltaE = 162.512 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1976.398 kT | heat = -1884.430 kT | DeltaE = 91.959 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3921.865 kT | heat = -3775.291 kT | DeltaE = 146.559 20.086 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 51.644 kT | heat = 18.979 kT | DeltaE = 70.623 timestep = 9.000 fs | nsteps = 2 | pseudowork = 45.772 kT | heat = 48.164 kT | DeltaE = 93.936 timestep = 9.000 fs | nsteps = 4 | pseudowork = 59.439 kT | heat = 80.875 kT | DeltaE = 140.314 timestep = 9.000 fs | nsteps = 8 | pseudowork = 90.994 kT | heat = 67.947 kT | DeltaE = 158.941 timestep = 9.000 fs | nsteps = 16 | pseudowork = 103.338 kT | heat = 47.495 kT | DeltaE = 150.833 timestep = 9.000 fs | nsteps = 32 | pseudowork = 140.358 kT | heat = -29.953 kT | DeltaE = 110.404 timestep = 9.000 fs | nsteps = 64 | pseudowork = 260.530 kT | heat = -112.244 kT | DeltaE = 148.285 timestep = 9.000 fs | nsteps = 128 | pseudowork = 470.302 kT | heat = -295.229 kT | DeltaE = 175.072 timestep = 9.000 fs | nsteps = 256 | pseudowork = 793.888 kT | heat = -583.880 kT | DeltaE = 210.006 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1503.295 kT | heat = -1327.463 kT | DeltaE = 175.832 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.029 s 241.119 s elapsed this iteration GHMC sample 26 / 1000 | accepted 9863 / 10000 (98.630 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.028 kT | heat = 11.774 kT | DeltaE = 11.803 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.056 kT | heat = -4.688 kT | DeltaE = -4.633 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.098 kT | heat = -15.034 kT | DeltaE = -14.937 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.168 kT | heat = 3.012 kT | DeltaE = 3.180 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.304 kT | heat = 0.909 kT | DeltaE = 1.211 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.576 kT | heat = 6.038 kT | DeltaE = 6.614 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.768 kT | heat = -44.879 kT | DeltaE = -44.111 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.059 kT | heat = -69.919 kT | DeltaE = -68.861 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.017 kT | heat = -25.107 kT | DeltaE = -24.091 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.737 kT | heat = 29.454 kT | DeltaE = 33.192 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.631 kT | heat = -4.299 kT | DeltaE = 2.332 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 18.768 kT | heat = -50.497 kT | DeltaE = -31.728 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 26.867 kT | heat = -103.603 kT | DeltaE = -76.737 20.086 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.040 kT | heat = 2.038 kT | DeltaE = 2.077 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.041 kT | heat = -5.179 kT | DeltaE = -5.138 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.054 kT | heat = -32.983 kT | DeltaE = -32.930 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.118 kT | heat = -37.591 kT | DeltaE = -37.473 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.297 kT | heat = -39.655 kT | DeltaE = -39.357 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.353 kT | heat = -5.506 kT | DeltaE = -5.153 timestep = 1.000 fs | nsteps = 64 | pseudowork = 1.042 kT | heat = 2.444 kT | DeltaE = 3.488 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.414 kT | heat = 27.466 kT | DeltaE = 28.881 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.198 kT | heat = -59.450 kT | DeltaE = -58.250 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.095 kT | heat = -37.788 kT | DeltaE = -36.691 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.130 kT | heat = -7.103 kT | DeltaE = -3.973 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.198 kT | heat = -93.218 kT | DeltaE = -90.022 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.289 kT | heat = -71.757 kT | DeltaE = -66.466 20.083 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.039 kT | heat = -4.017 kT | DeltaE = -4.056 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.043 kT | heat = 9.681 kT | DeltaE = 9.638 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.038 kT | heat = 28.562 kT | DeltaE = 28.524 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.192 kT | heat = -16.102 kT | DeltaE = -15.911 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.266 kT | heat = 10.236 kT | DeltaE = 10.503 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.284 kT | heat = 26.443 kT | DeltaE = 26.158 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.361 kT | heat = -29.829 kT | DeltaE = -30.191 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.062 kT | heat = -7.370 kT | DeltaE = -7.434 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.131 kT | heat = 14.624 kT | DeltaE = 14.757 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.108 kT | heat = -31.286 kT | DeltaE = -31.177 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.352 kT | heat = -48.125 kT | DeltaE = -49.475 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.985 kT | heat = 25.187 kT | DeltaE = 24.200 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -8.931 kT | heat = -96.708 kT | DeltaE = -105.634 20.454 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.087 kT | heat = -27.011 kT | DeltaE = -27.098 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.199 kT | heat = -43.299 kT | DeltaE = -43.499 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.279 kT | heat = -54.688 kT | DeltaE = -54.967 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.016 kT | heat = -65.243 kT | DeltaE = -65.226 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.003 kT | heat = -86.453 kT | DeltaE = -86.455 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.198 kT | heat = -32.056 kT | DeltaE = -31.857 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.124 kT | heat = -4.580 kT | DeltaE = -4.456 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.904 kT | heat = -94.037 kT | DeltaE = -94.941 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.550 kT | heat = -48.140 kT | DeltaE = -47.588 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.806 kT | heat = -8.613 kT | DeltaE = -7.805 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.621 kT | heat = -31.498 kT | DeltaE = -33.121 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.543 kT | heat = -19.248 kT | DeltaE = -20.791 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -7.588 kT | heat = -21.303 kT | DeltaE = -28.892 20.087 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.207 kT | heat = -22.795 kT | DeltaE = -23.003 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.666 kT | heat = -26.314 kT | DeltaE = -26.980 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.672 kT | heat = -28.004 kT | DeltaE = -28.676 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.062 kT | heat = -6.660 kT | DeltaE = -6.599 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.304 kT | heat = -27.017 kT | DeltaE = -27.322 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.189 kT | heat = -47.530 kT | DeltaE = -47.342 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.303 kT | heat = -15.926 kT | DeltaE = -15.626 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.675 kT | heat = 2.165 kT | DeltaE = 2.837 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.645 kT | heat = -45.799 kT | DeltaE = -44.156 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.485 kT | heat = 40.347 kT | DeltaE = 39.859 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.881 kT | heat = 28.868 kT | DeltaE = 30.748 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 5.074 kT | heat = 6.333 kT | DeltaE = 11.407 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 6.436 kT | heat = -32.614 kT | DeltaE = -26.176 20.089 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.434 kT | heat = 4.828 kT | DeltaE = 4.394 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.344 kT | heat = -4.506 kT | DeltaE = -4.850 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.297 kT | heat = -14.123 kT | DeltaE = -14.420 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.289 kT | heat = -0.692 kT | DeltaE = -0.981 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.138 kT | heat = 49.030 kT | DeltaE = 50.168 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.262 kT | heat = 24.051 kT | DeltaE = 25.313 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.859 kT | heat = -33.203 kT | DeltaE = -32.344 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.521 kT | heat = 0.535 kT | DeltaE = 2.054 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.907 kT | heat = 26.349 kT | DeltaE = 28.253 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.408 kT | heat = -25.285 kT | DeltaE = -22.880 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 5.682 kT | heat = -32.266 kT | DeltaE = -26.586 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.674 kT | heat = -3.503 kT | DeltaE = -0.829 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 5.814 kT | heat = -51.263 kT | DeltaE = -45.452 20.081 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -1.284 kT | heat = -10.451 kT | DeltaE = -11.736 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.259 kT | heat = -18.564 kT | DeltaE = -18.306 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.027 kT | heat = 24.335 kT | DeltaE = 27.361 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.270 kT | heat = 23.131 kT | DeltaE = 23.401 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.881 kT | heat = 14.205 kT | DeltaE = 15.086 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.301 kT | heat = 22.284 kT | DeltaE = 21.983 timestep = 4.000 fs | nsteps = 64 | pseudowork = -1.467 kT | heat = 51.352 kT | DeltaE = 49.885 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.828 kT | heat = 32.714 kT | DeltaE = 34.541 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.259 kT | heat = 41.537 kT | DeltaE = 45.795 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.744 kT | heat = -54.182 kT | DeltaE = -45.438 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 16.845 kT | heat = -56.793 kT | DeltaE = -39.944 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 30.499 kT | heat = -91.196 kT | DeltaE = -60.687 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 54.519 kT | heat = -18.416 kT | DeltaE = 36.115 20.086 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.303 kT | heat = 32.965 kT | DeltaE = 32.661 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.336 kT | heat = 36.707 kT | DeltaE = 41.042 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.946 kT | heat = 24.005 kT | DeltaE = 26.950 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.472 kT | heat = -3.792 kT | DeltaE = -3.320 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.828 kT | heat = 69.897 kT | DeltaE = 73.725 timestep = 5.000 fs | nsteps = 32 | pseudowork = 0.861 kT | heat = -48.523 kT | DeltaE = -47.662 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.966 kT | heat = 98.319 kT | DeltaE = 103.284 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.600 kT | heat = 72.760 kT | DeltaE = 83.359 timestep = 5.000 fs | nsteps = 256 | pseudowork = 17.450 kT | heat = 58.047 kT | DeltaE = 75.497 timestep = 5.000 fs | nsteps = 512 | pseudowork = 19.205 kT | heat = -27.240 kT | DeltaE = -8.035 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 54.519 kT | heat = -46.039 kT | DeltaE = 8.477 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 98.270 kT | heat = -52.075 kT | DeltaE = 46.190 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 184.839 kT | heat = -134.136 kT | DeltaE = 50.708 20.438 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.263 kT | heat = -13.761 kT | DeltaE = -13.498 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.016 kT | heat = -18.573 kT | DeltaE = -16.557 timestep = 6.000 fs | nsteps = 4 | pseudowork = 0.194 kT | heat = -51.974 kT | DeltaE = -51.780 timestep = 6.000 fs | nsteps = 8 | pseudowork = 2.529 kT | heat = -4.163 kT | DeltaE = -1.634 timestep = 6.000 fs | nsteps = 16 | pseudowork = 11.885 kT | heat = 25.013 kT | DeltaE = 36.899 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.678 kT | heat = 70.181 kT | DeltaE = 80.859 timestep = 6.000 fs | nsteps = 64 | pseudowork = 11.166 kT | heat = 95.514 kT | DeltaE = 106.679 timestep = 6.000 fs | nsteps = 128 | pseudowork = 28.967 kT | heat = 6.306 kT | DeltaE = 35.274 timestep = 6.000 fs | nsteps = 256 | pseudowork = 43.396 kT | heat = 39.934 kT | DeltaE = 83.332 timestep = 6.000 fs | nsteps = 512 | pseudowork = 81.579 kT | heat = -72.401 kT | DeltaE = 9.181 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 133.030 kT | heat = -94.969 kT | DeltaE = 38.061 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 243.576 kT | heat = -181.900 kT | DeltaE = 61.675 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 519.834 kT | heat = -453.437 kT | DeltaE = 66.399 20.441 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.695 kT | heat = -38.540 kT | DeltaE = -31.845 timestep = 7.000 fs | nsteps = 2 | pseudowork = 13.102 kT | heat = -26.723 kT | DeltaE = -13.622 timestep = 7.000 fs | nsteps = 4 | pseudowork = 9.040 kT | heat = 13.928 kT | DeltaE = 22.967 timestep = 7.000 fs | nsteps = 8 | pseudowork = 20.545 kT | heat = 19.904 kT | DeltaE = 40.448 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.725 kT | heat = -18.141 kT | DeltaE = -2.416 timestep = 7.000 fs | nsteps = 32 | pseudowork = 22.641 kT | heat = 22.097 kT | DeltaE = 44.738 timestep = 7.000 fs | nsteps = 64 | pseudowork = 34.261 kT | heat = 55.196 kT | DeltaE = 89.456 timestep = 7.000 fs | nsteps = 128 | pseudowork = 49.937 kT | heat = 4.182 kT | DeltaE = 54.119 timestep = 7.000 fs | nsteps = 256 | pseudowork = 89.990 kT | heat = 1.941 kT | DeltaE = 91.929 timestep = 7.000 fs | nsteps = 512 | pseudowork = 180.989 kT | heat = -88.562 kT | DeltaE = 92.425 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 364.205 kT | heat = -289.372 kT | DeltaE = 74.834 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 701.693 kT | heat = -632.085 kT | DeltaE = 69.612 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1484.506 kT | heat = -1461.314 kT | DeltaE = 23.193 20.077 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 18.613 kT | heat = -4.311 kT | DeltaE = 14.302 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.833 kT | heat = 20.800 kT | DeltaE = 41.633 timestep = 8.000 fs | nsteps = 4 | pseudowork = 20.212 kT | heat = 25.210 kT | DeltaE = 45.422 timestep = 8.000 fs | nsteps = 8 | pseudowork = 29.944 kT | heat = 28.663 kT | DeltaE = 58.607 timestep = 8.000 fs | nsteps = 16 | pseudowork = 34.920 kT | heat = 47.407 kT | DeltaE = 82.327 timestep = 8.000 fs | nsteps = 32 | pseudowork = 65.010 kT | heat = 38.288 kT | DeltaE = 103.298 timestep = 8.000 fs | nsteps = 64 | pseudowork = 102.645 kT | heat = -35.062 kT | DeltaE = 67.582 timestep = 8.000 fs | nsteps = 128 | pseudowork = 176.482 kT | heat = -65.647 kT | DeltaE = 110.835 timestep = 8.000 fs | nsteps = 256 | pseudowork = 334.574 kT | heat = -275.796 kT | DeltaE = 58.780 timestep = 8.000 fs | nsteps = 512 | pseudowork = 601.448 kT | heat = -495.884 kT | DeltaE = 105.564 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1112.952 kT | heat = -963.308 kT | DeltaE = 149.645 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2080.054 kT | heat = -1973.967 kT | DeltaE = 106.089 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4091.115 kT | heat = -4028.800 kT | DeltaE = 62.311 20.079 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 39.812 kT | heat = 16.299 kT | DeltaE = 56.111 timestep = 9.000 fs | nsteps = 2 | pseudowork = 33.258 kT | heat = 88.712 kT | DeltaE = 121.969 timestep = 9.000 fs | nsteps = 4 | pseudowork = 51.455 kT | heat = 60.141 kT | DeltaE = 111.596 timestep = 9.000 fs | nsteps = 8 | pseudowork = 64.836 kT | heat = 62.386 kT | DeltaE = 127.222 timestep = 9.000 fs | nsteps = 16 | pseudowork = 91.832 kT | heat = 5.422 kT | DeltaE = 97.254 timestep = 9.000 fs | nsteps = 32 | pseudowork = 118.084 kT | heat = 18.012 kT | DeltaE = 136.095 timestep = 9.000 fs | nsteps = 64 | pseudowork = 230.065 kT | heat = -32.240 kT | DeltaE = 197.825 timestep = 9.000 fs | nsteps = 128 | pseudowork = 374.937 kT | heat = -241.316 kT | DeltaE = 133.620 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.388 s 242.654 s elapsed this iteration GHMC sample 27 / 1000 | accepted 9885 / 10000 (98.850 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.018 kT | heat = 4.937 kT | DeltaE = 4.919 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.005 kT | heat = -2.986 kT | DeltaE = -2.991 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.007 kT | heat = 1.924 kT | DeltaE = 1.932 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.014 kT | heat = 12.537 kT | DeltaE = 12.552 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.335 kT | heat = 1.821 kT | DeltaE = 2.156 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.769 kT | heat = 19.488 kT | DeltaE = 20.259 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.144 kT | heat = 12.552 kT | DeltaE = 13.698 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.982 kT | heat = 28.349 kT | DeltaE = 30.332 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.436 kT | heat = 26.717 kT | DeltaE = 28.155 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.017 kT | heat = -15.516 kT | DeltaE = -10.499 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.284 kT | heat = -86.031 kT | DeltaE = -78.744 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.099 kT | heat = 68.893 kT | DeltaE = 79.998 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.478 kT | heat = 7.965 kT | DeltaE = 32.453 20.159 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.003 kT | heat = 7.692 kT | DeltaE = 7.695 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.017 kT | heat = 12.568 kT | DeltaE = 12.551 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.074 kT | heat = 18.404 kT | DeltaE = 18.330 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.121 kT | heat = 22.968 kT | DeltaE = 22.847 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.001 kT | heat = 7.365 kT | DeltaE = 7.366 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.162 kT | heat = -0.616 kT | DeltaE = -0.454 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.132 kT | heat = -20.414 kT | DeltaE = -20.545 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.252 kT | heat = 21.301 kT | DeltaE = 21.049 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.239 kT | heat = 15.434 kT | DeltaE = 15.195 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.635 kT | heat = -30.826 kT | DeltaE = -32.461 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -2.259 kT | heat = 45.787 kT | DeltaE = 43.531 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -3.539 kT | heat = -63.956 kT | DeltaE = -67.489 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.106 kT | heat = 29.639 kT | DeltaE = 31.747 20.073 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.030 kT | heat = -12.926 kT | DeltaE = -12.955 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.044 kT | heat = 0.745 kT | DeltaE = 0.702 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.157 kT | heat = -8.657 kT | DeltaE = -8.813 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.161 kT | heat = -14.881 kT | DeltaE = -15.041 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.248 kT | heat = -36.917 kT | DeltaE = -37.164 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.223 kT | heat = 22.093 kT | DeltaE = 21.871 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.319 kT | heat = -7.791 kT | DeltaE = -8.110 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.127 kT | heat = 64.731 kT | DeltaE = 64.858 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.382 kT | heat = -50.801 kT | DeltaE = -50.420 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.700 kT | heat = -49.308 kT | DeltaE = -48.608 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.194 kT | heat = -37.609 kT | DeltaE = -37.416 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.142 kT | heat = -44.550 kT | DeltaE = -42.411 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.922 kT | heat = -49.557 kT | DeltaE = -48.644 20.616 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.117 kT | heat = -15.808 kT | DeltaE = -15.925 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.361 kT | heat = -6.223 kT | DeltaE = -6.585 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.507 kT | heat = -27.352 kT | DeltaE = -27.860 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.308 kT | heat = -3.910 kT | DeltaE = -4.218 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.044 kT | heat = 22.157 kT | DeltaE = 22.113 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.431 kT | heat = -8.895 kT | DeltaE = -9.326 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.049 kT | heat = 84.842 kT | DeltaE = 84.891 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.069 kT | heat = 48.869 kT | DeltaE = 48.798 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.141 kT | heat = 49.300 kT | DeltaE = 49.157 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.588 kT | heat = -71.705 kT | DeltaE = -73.295 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.045 kT | heat = 39.057 kT | DeltaE = 39.101 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.639 kT | heat = 0.041 kT | DeltaE = 0.676 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 2.908 kT | heat = 26.004 kT | DeltaE = 28.903 20.146 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.085 kT | heat = 8.136 kT | DeltaE = 8.052 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.344 kT | heat = -4.910 kT | DeltaE = -5.255 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.933 kT | heat = -49.901 kT | DeltaE = -50.834 timestep = 2.500 fs | nsteps = 8 | pseudowork = -1.142 kT | heat = -62.460 kT | DeltaE = -63.602 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.301 kT | heat = -23.583 kT | DeltaE = -23.884 timestep = 2.500 fs | nsteps = 32 | pseudowork = -1.010 kT | heat = 14.433 kT | DeltaE = 13.423 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.204 kT | heat = -8.776 kT | DeltaE = -8.572 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.516 kT | heat = 36.176 kT | DeltaE = 36.692 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.652 kT | heat = 18.051 kT | DeltaE = 17.399 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.871 kT | heat = -46.906 kT | DeltaE = -49.776 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -4.444 kT | heat = -21.859 kT | DeltaE = -26.304 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -5.162 kT | heat = -18.305 kT | DeltaE = -23.468 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.792 kT | heat = -28.818 kT | DeltaE = -27.022 20.076 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.367 kT | heat = 56.938 kT | DeltaE = 56.572 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.467 kT | heat = 75.097 kT | DeltaE = 74.630 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.472 kT | heat = 23.322 kT | DeltaE = 23.794 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.897 kT | heat = -28.412 kT | DeltaE = -29.308 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.102 kT | heat = 11.839 kT | DeltaE = 11.942 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.484 kT | heat = 62.467 kT | DeltaE = 62.951 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.226 kT | heat = -15.304 kT | DeltaE = -15.528 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.009 kT | heat = -76.097 kT | DeltaE = -76.105 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.500 kT | heat = -96.862 kT | DeltaE = -96.359 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.511 kT | heat = 14.756 kT | DeltaE = 16.270 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -2.378 kT | heat = -28.519 kT | DeltaE = -30.894 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.335 kT | heat = -82.185 kT | DeltaE = -74.846 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 13.988 kT | heat = -4.960 kT | DeltaE = 9.036 20.442 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -1.129 kT | heat = -7.102 kT | DeltaE = -8.231 timestep = 4.000 fs | nsteps = 2 | pseudowork = -2.022 kT | heat = -2.548 kT | DeltaE = -4.569 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.784 kT | heat = 17.163 kT | DeltaE = 16.380 timestep = 4.000 fs | nsteps = 8 | pseudowork = -2.677 kT | heat = -54.485 kT | DeltaE = -57.161 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.625 kT | heat = -12.161 kT | DeltaE = -12.786 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.009 kT | heat = 16.419 kT | DeltaE = 17.428 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.451 kT | heat = -54.666 kT | DeltaE = -53.214 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.174 kT | heat = -33.012 kT | DeltaE = -31.836 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.505 kT | heat = -37.797 kT | DeltaE = -32.291 timestep = 4.000 fs | nsteps = 512 | pseudowork = 3.107 kT | heat = -70.076 kT | DeltaE = -66.966 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 3.704 kT | heat = 1.488 kT | DeltaE = 5.198 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 11.788 kT | heat = 1.091 kT | DeltaE = 12.885 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 34.836 kT | heat = -16.537 kT | DeltaE = 18.303 20.127 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.980 kT | heat = 6.488 kT | DeltaE = 5.509 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.574 kT | heat = -0.504 kT | DeltaE = -1.077 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.270 kT | heat = 24.478 kT | DeltaE = 27.748 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.004 kT | heat = 1.697 kT | DeltaE = 1.701 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.390 kT | heat = 38.275 kT | DeltaE = 43.666 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.636 kT | heat = 16.485 kT | DeltaE = 22.121 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.431 kT | heat = 58.626 kT | DeltaE = 64.056 timestep = 5.000 fs | nsteps = 128 | pseudowork = 9.431 kT | heat = 26.954 kT | DeltaE = 36.386 timestep = 5.000 fs | nsteps = 256 | pseudowork = 10.464 kT | heat = 8.977 kT | DeltaE = 19.442 timestep = 5.000 fs | nsteps = 512 | pseudowork = 33.380 kT | heat = 22.551 kT | DeltaE = 55.933 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 65.142 kT | heat = -9.425 kT | DeltaE = 55.718 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 109.849 kT | heat = -60.664 kT | DeltaE = 49.189 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 215.005 kT | heat = -148.791 kT | DeltaE = 66.221 20.084 s timestep = 6.000 fs | nsteps = 1 | pseudowork = -0.016 kT | heat = 1.653 kT | DeltaE = 1.637 timestep = 6.000 fs | nsteps = 2 | pseudowork = 1.965 kT | heat = 49.512 kT | DeltaE = 51.477 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.697 kT | heat = 107.698 kT | DeltaE = 114.395 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.862 kT | heat = 39.758 kT | DeltaE = 45.620 timestep = 6.000 fs | nsteps = 16 | pseudowork = 2.064 kT | heat = 10.888 kT | DeltaE = 12.952 timestep = 6.000 fs | nsteps = 32 | pseudowork = 9.155 kT | heat = 129.045 kT | DeltaE = 138.200 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.759 kT | heat = 82.837 kT | DeltaE = 97.596 timestep = 6.000 fs | nsteps = 128 | pseudowork = 29.010 kT | heat = 45.240 kT | DeltaE = 74.252 timestep = 6.000 fs | nsteps = 256 | pseudowork = 46.321 kT | heat = 68.227 kT | DeltaE = 114.549 timestep = 6.000 fs | nsteps = 512 | pseudowork = 69.343 kT | heat = -62.917 kT | DeltaE = 6.427 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 161.553 kT | heat = -113.172 kT | DeltaE = 48.382 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 285.923 kT | heat = -313.433 kT | DeltaE = -27.510 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 566.793 kT | heat = -549.490 kT | DeltaE = 17.306 20.419 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 5.218 kT | heat = 8.179 kT | DeltaE = 13.397 timestep = 7.000 fs | nsteps = 2 | pseudowork = 2.978 kT | heat = -2.797 kT | DeltaE = 0.179 timestep = 7.000 fs | nsteps = 4 | pseudowork = -0.777 kT | heat = 14.185 kT | DeltaE = 13.408 timestep = 7.000 fs | nsteps = 8 | pseudowork = 7.310 kT | heat = 30.238 kT | DeltaE = 37.547 timestep = 7.000 fs | nsteps = 16 | pseudowork = 12.043 kT | heat = 93.395 kT | DeltaE = 105.437 timestep = 7.000 fs | nsteps = 32 | pseudowork = 12.191 kT | heat = 24.989 kT | DeltaE = 37.179 timestep = 7.000 fs | nsteps = 64 | pseudowork = 22.070 kT | heat = 21.064 kT | DeltaE = 43.134 timestep = 7.000 fs | nsteps = 128 | pseudowork = 47.280 kT | heat = 58.389 kT | DeltaE = 105.670 timestep = 7.000 fs | nsteps = 256 | pseudowork = 94.118 kT | heat = -56.348 kT | DeltaE = 37.770 timestep = 7.000 fs | nsteps = 512 | pseudowork = 192.863 kT | heat = -140.360 kT | DeltaE = 52.504 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 360.063 kT | heat = -287.712 kT | DeltaE = 72.353 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 757.139 kT | heat = -679.643 kT | DeltaE = 77.494 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1545.327 kT | heat = -1439.161 kT | DeltaE = 106.163 20.118 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 8.064 kT | heat = 0.921 kT | DeltaE = 8.985 timestep = 8.000 fs | nsteps = 2 | pseudowork = 7.816 kT | heat = 15.424 kT | DeltaE = 23.241 timestep = 8.000 fs | nsteps = 4 | pseudowork = 18.882 kT | heat = 37.907 kT | DeltaE = 56.789 timestep = 8.000 fs | nsteps = 8 | pseudowork = 22.906 kT | heat = 85.313 kT | DeltaE = 108.219 timestep = 8.000 fs | nsteps = 16 | pseudowork = 33.728 kT | heat = 74.425 kT | DeltaE = 108.154 timestep = 8.000 fs | nsteps = 32 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.023 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 23.591 kT | heat = 18.783 kT | DeltaE = 42.374 timestep = 9.000 fs | nsteps = 2 | pseudowork = 33.803 kT | heat = 49.815 kT | DeltaE = 83.618 timestep = 9.000 fs | nsteps = 4 | pseudowork = 54.426 kT | heat = 88.750 kT | DeltaE = 143.175 timestep = 9.000 fs | nsteps = 8 | pseudowork = 71.893 kT | heat = 81.710 kT | DeltaE = 153.603 timestep = 9.000 fs | nsteps = 16 | pseudowork = 116.403 kT | heat = 97.517 kT | DeltaE = 213.919 timestep = 9.000 fs | nsteps = 32 | pseudowork = 125.465 kT | heat = 25.814 kT | DeltaE = 151.280 timestep = 9.000 fs | nsteps = 64 | pseudowork = 210.501 kT | heat = -19.746 kT | DeltaE = 190.755 timestep = 9.000 fs | nsteps = 128 | pseudowork = 386.061 kT | heat = -211.985 kT | DeltaE = 174.077 timestep = 9.000 fs | nsteps = 256 | pseudowork = 801.020 kT | heat = -669.639 kT | DeltaE = 131.383 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1576.106 kT | heat = -1460.741 kT | DeltaE = 115.366 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.404 s 242.948 s elapsed this iteration GHMC sample 28 / 1000 | accepted 9878 / 10000 (98.780 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.007 kT | heat = -3.935 kT | DeltaE = -3.927 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.014 kT | heat = -21.429 kT | DeltaE = -21.415 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.015 kT | heat = -33.581 kT | DeltaE = -33.565 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.094 kT | heat = -37.783 kT | DeltaE = -37.688 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.313 kT | heat = -49.309 kT | DeltaE = -48.995 timestep = 0.500 fs | nsteps = 32 | pseudowork = 1.140 kT | heat = -10.435 kT | DeltaE = -9.293 timestep = 0.500 fs | nsteps = 64 | pseudowork = 2.181 kT | heat = -39.019 kT | DeltaE = -36.837 timestep = 0.500 fs | nsteps = 128 | pseudowork = 2.344 kT | heat = -57.515 kT | DeltaE = -55.171 timestep = 0.500 fs | nsteps = 256 | pseudowork = 4.042 kT | heat = -80.067 kT | DeltaE = -76.024 timestep = 0.500 fs | nsteps = 512 | pseudowork = 6.963 kT | heat = -77.329 kT | DeltaE = -70.360 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 11.076 kT | heat = -81.498 kT | DeltaE = -70.415 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.796 kT | heat = 49.610 kT | DeltaE = 65.412 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 33.664 kT | heat = -127.478 kT | DeltaE = -93.805 20.051 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.017 kT | heat = -10.025 kT | DeltaE = -10.008 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.020 kT | heat = 4.867 kT | DeltaE = 4.888 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.022 kT | heat = 9.807 kT | DeltaE = 9.830 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.079 kT | heat = -3.491 kT | DeltaE = -3.412 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.251 kT | heat = -19.355 kT | DeltaE = -19.103 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.199 kT | heat = 8.116 kT | DeltaE = 8.316 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.263 kT | heat = -58.933 kT | DeltaE = -58.669 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.462 kT | heat = -12.403 kT | DeltaE = -11.941 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.429 kT | heat = -30.432 kT | DeltaE = -30.001 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.125 kT | heat = -28.111 kT | DeltaE = -29.233 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.008 kT | heat = -82.906 kT | DeltaE = -83.909 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -3.383 kT | heat = -25.215 kT | DeltaE = -28.597 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -1.317 kT | heat = -20.094 kT | DeltaE = -21.406 20.424 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.016 kT | heat = -43.625 kT | DeltaE = -43.608 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.005 kT | heat = -37.045 kT | DeltaE = -37.049 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.002 kT | heat = -38.449 kT | DeltaE = -38.447 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.233 kT | heat = -41.341 kT | DeltaE = -41.109 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.416 kT | heat = -18.946 kT | DeltaE = -18.529 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.387 kT | heat = -8.985 kT | DeltaE = -8.597 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.979 kT | heat = -14.749 kT | DeltaE = -13.769 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.898 kT | heat = -86.882 kT | DeltaE = -84.987 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.770 kT | heat = 40.978 kT | DeltaE = 42.745 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.099 kT | heat = -49.712 kT | DeltaE = -49.814 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.973 kT | heat = -72.275 kT | DeltaE = -74.251 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.303 kT | heat = 24.001 kT | DeltaE = 21.694 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.765 kT | heat = -82.210 kT | DeltaE = -84.977 20.055 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.024 kT | heat = 0.270 kT | DeltaE = 0.294 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.100 kT | heat = -1.053 kT | DeltaE = -1.153 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.089 kT | heat = -31.605 kT | DeltaE = -31.694 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.023 kT | heat = -17.202 kT | DeltaE = -17.225 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.238 kT | heat = -11.237 kT | DeltaE = -11.475 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.414 kT | heat = -24.094 kT | DeltaE = -24.507 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.082 kT | heat = -19.981 kT | DeltaE = -20.063 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.249 kT | heat = -28.190 kT | DeltaE = -27.940 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.124 kT | heat = -85.791 kT | DeltaE = -85.913 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.354 kT | heat = -130.145 kT | DeltaE = -130.500 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.618 kT | heat = -84.094 kT | DeltaE = -86.711 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.854 kT | heat = -13.317 kT | DeltaE = -15.172 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -8.259 kT | heat = -67.911 kT | DeltaE = -76.171 20.062 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.010 kT | heat = -16.326 kT | DeltaE = -16.316 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.146 kT | heat = -43.691 kT | DeltaE = -43.837 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.048 kT | heat = -24.092 kT | DeltaE = -24.043 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.560 kT | heat = -30.191 kT | DeltaE = -29.631 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.262 kT | heat = -20.198 kT | DeltaE = -19.936 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.632 kT | heat = -1.773 kT | DeltaE = -1.141 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.089 kT | heat = -23.301 kT | DeltaE = -23.390 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.232 kT | heat = -50.335 kT | DeltaE = -50.566 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.957 kT | heat = -71.096 kT | DeltaE = -73.052 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.336 kT | heat = -78.052 kT | DeltaE = -79.386 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -3.749 kT | heat = -119.851 kT | DeltaE = -123.595 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.090 kT | heat = -57.088 kT | DeltaE = -59.174 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -1.861 kT | heat = -117.349 kT | DeltaE = -119.203 20.418 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.066 kT | heat = -8.378 kT | DeltaE = -8.444 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.210 kT | heat = -23.922 kT | DeltaE = -24.131 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.067 kT | heat = -41.323 kT | DeltaE = -41.390 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.086 kT | heat = 5.450 kT | DeltaE = 5.536 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.033 kT | heat = -32.720 kT | DeltaE = -32.687 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.261 kT | heat = -5.353 kT | DeltaE = -5.091 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.300 kT | heat = -46.443 kT | DeltaE = -46.742 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.828 kT | heat = -34.164 kT | DeltaE = -33.336 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.902 kT | heat = -80.534 kT | DeltaE = -78.633 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.038 kT | heat = -72.350 kT | DeltaE = -70.312 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.716 kT | heat = -95.192 kT | DeltaE = -90.477 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.941 kT | heat = -94.158 kT | DeltaE = -89.221 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 4.477 kT | heat = -121.242 kT | DeltaE = -116.763 20.055 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.325 kT | heat = -20.803 kT | DeltaE = -20.478 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.122 kT | heat = -25.673 kT | DeltaE = -24.550 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.858 kT | heat = -17.362 kT | DeltaE = -15.503 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.370 kT | heat = 6.570 kT | DeltaE = 7.941 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.090 kT | heat = -40.727 kT | DeltaE = -40.816 timestep = 4.000 fs | nsteps = 32 | pseudowork = -1.199 kT | heat = 30.302 kT | DeltaE = 29.104 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.817 kT | heat = 37.058 kT | DeltaE = 37.875 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.144 kT | heat = -8.578 kT | DeltaE = -5.432 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.408 kT | heat = -44.393 kT | DeltaE = -39.985 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.141 kT | heat = -19.089 kT | DeltaE = -11.946 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 6.193 kT | heat = 6.122 kT | DeltaE = 12.316 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 24.380 kT | heat = -0.954 kT | DeltaE = 23.427 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 42.876 kT | heat = -65.733 kT | DeltaE = -22.858 20.060 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.057 kT | heat = -3.456 kT | DeltaE = -3.512 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.707 kT | heat = -3.459 kT | DeltaE = -2.752 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.814 kT | heat = -3.391 kT | DeltaE = 0.423 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.706 kT | heat = 23.721 kT | DeltaE = 26.427 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.420 kT | heat = 50.271 kT | DeltaE = 53.691 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.185 kT | heat = 39.877 kT | DeltaE = 43.063 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.939 kT | heat = 8.203 kT | DeltaE = 14.141 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.262 kT | heat = -45.103 kT | DeltaE = -37.840 timestep = 5.000 fs | nsteps = 256 | pseudowork = 6.946 kT | heat = -8.017 kT | DeltaE = -1.070 timestep = 5.000 fs | nsteps = 512 | pseudowork = 11.756 kT | heat = -14.381 kT | DeltaE = -2.622 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 38.653 kT | heat = -49.169 kT | DeltaE = -10.517 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 90.749 kT | heat = -93.253 kT | DeltaE = -2.508 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 202.985 kT | heat = -197.420 kT | DeltaE = 5.563 20.418 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.114 kT | heat = -15.810 kT | DeltaE = -13.695 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.002 kT | heat = -39.177 kT | DeltaE = -34.174 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.123 kT | heat = -53.582 kT | DeltaE = -49.459 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.533 kT | heat = -16.508 kT | DeltaE = -9.975 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.167 kT | heat = 23.671 kT | DeltaE = 33.839 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.405 kT | heat = 38.736 kT | DeltaE = 50.141 timestep = 6.000 fs | nsteps = 64 | pseudowork = 8.789 kT | heat = -4.848 kT | DeltaE = 3.940 timestep = 6.000 fs | nsteps = 128 | pseudowork = 14.539 kT | heat = -99.307 kT | DeltaE = -84.769 timestep = 6.000 fs | nsteps = 256 | pseudowork = 38.252 kT | heat = 0.259 kT | DeltaE = 38.512 timestep = 6.000 fs | nsteps = 512 | pseudowork = 68.270 kT | heat = -113.230 kT | DeltaE = -44.961 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 153.150 kT | heat = -96.505 kT | DeltaE = 56.645 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 284.349 kT | heat = -193.517 kT | DeltaE = 90.830 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 593.059 kT | heat = -534.513 kT | DeltaE = 58.548 20.062 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 7.825 kT | heat = -22.448 kT | DeltaE = -14.623 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.944 kT | heat = -21.895 kT | DeltaE = -8.951 timestep = 7.000 fs | nsteps = 4 | pseudowork = 16.960 kT | heat = 5.368 kT | DeltaE = 22.328 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.684 kT | heat = 9.421 kT | DeltaE = 21.106 timestep = 7.000 fs | nsteps = 16 | pseudowork = 13.775 kT | heat = -38.792 kT | DeltaE = -25.017 timestep = 7.000 fs | nsteps = 32 | pseudowork = 10.674 kT | heat = 40.232 kT | DeltaE = 50.908 timestep = 7.000 fs | nsteps = 64 | pseudowork = 32.829 kT | heat = 62.172 kT | DeltaE = 95.002 timestep = 7.000 fs | nsteps = 128 | pseudowork = 60.173 kT | heat = 1.195 kT | DeltaE = 61.368 timestep = 7.000 fs | nsteps = 256 | pseudowork = 109.775 kT | heat = -125.743 kT | DeltaE = -15.967 timestep = 7.000 fs | nsteps = 512 | pseudowork = 191.811 kT | heat = -129.086 kT | DeltaE = 62.725 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 373.965 kT | heat = -382.800 kT | DeltaE = -8.837 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 727.828 kT | heat = -735.358 kT | DeltaE = -7.538 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1492.975 kT | heat = -1513.955 kT | DeltaE = -20.993 20.032 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 12.867 kT | heat = 17.244 kT | DeltaE = 30.113 timestep = 8.000 fs | nsteps = 2 | pseudowork = 27.725 kT | heat = 12.694 kT | DeltaE = 40.420 timestep = 8.000 fs | nsteps = 4 | pseudowork = 27.465 kT | heat = 8.941 kT | DeltaE = 36.407 timestep = 8.000 fs | nsteps = 8 | pseudowork = 22.090 kT | heat = -1.554 kT | DeltaE = 20.537 timestep = 8.000 fs | nsteps = 16 | pseudowork = 30.897 kT | heat = -8.190 kT | DeltaE = 22.707 timestep = 8.000 fs | nsteps = 32 | pseudowork = 28.657 kT | heat = 81.519 kT | DeltaE = 110.177 timestep = 8.000 fs | nsteps = 64 | pseudowork = 36.042 kT | heat = -117.227 kT | DeltaE = -81.185 timestep = 8.000 fs | nsteps = 128 | pseudowork = 100.297 kT | heat = -136.774 kT | DeltaE = -36.477 timestep = 8.000 fs | nsteps = 256 | pseudowork = 213.784 kT | heat = -211.716 kT | DeltaE = 2.069 timestep = 8.000 fs | nsteps = 512 | pseudowork = 439.814 kT | heat = -394.544 kT | DeltaE = 45.272 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 924.129 kT | heat = -842.302 kT | DeltaE = 81.833 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1922.069 kT | heat = -1874.747 kT | DeltaE = 47.330 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3917.291 kT | heat = -3908.850 kT | DeltaE = 8.450 20.427 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 25.819 kT | heat = 23.885 kT | DeltaE = 49.704 timestep = 9.000 fs | nsteps = 2 | pseudowork = 32.312 kT | heat = 33.986 kT | DeltaE = 66.298 timestep = 9.000 fs | nsteps = 4 | pseudowork = 46.105 kT | heat = 36.378 kT | DeltaE = 82.484 timestep = 9.000 fs | nsteps = 8 | pseudowork = 47.713 kT | heat = -2.943 kT | DeltaE = 44.771 timestep = 9.000 fs | nsteps = 16 | pseudowork = 92.062 kT | heat = 64.462 kT | DeltaE = 156.525 timestep = 9.000 fs | nsteps = 32 | pseudowork = 145.187 kT | heat = 1.674 kT | DeltaE = 146.862 timestep = 9.000 fs | nsteps = 64 | pseudowork = 199.668 kT | heat = -93.003 kT | DeltaE = 106.666 timestep = 9.000 fs | nsteps = 128 | pseudowork = 374.984 kT | heat = -258.938 kT | DeltaE = 116.047 timestep = 9.000 fs | nsteps = 256 | pseudowork = 696.276 kT | heat = -595.039 kT | DeltaE = 101.238 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1444.774 kT | heat = -1336.151 kT | DeltaE = 108.624 timestep = 9.000 fs | nsteps = 1024 | pseudowork = 2886.059 kT | heat = -2798.758 kT | DeltaE = 87.303 timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.991 s 242.752 s elapsed this iteration GHMC sample 29 / 1000 | accepted 9898 / 10000 (98.980 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.052 kT | heat = -1.907 kT | DeltaE = -1.855 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.125 kT | heat = -0.618 kT | DeltaE = -0.494 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.183 kT | heat = 9.088 kT | DeltaE = 9.271 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.301 kT | heat = -4.769 kT | DeltaE = -4.468 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.475 kT | heat = -11.253 kT | DeltaE = -10.778 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.306 kT | heat = 22.562 kT | DeltaE = 22.868 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.226 kT | heat = -12.922 kT | DeltaE = -13.148 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.436 kT | heat = -30.112 kT | DeltaE = -30.549 timestep = 0.500 fs | nsteps = 256 | pseudowork = -1.172 kT | heat = 26.582 kT | DeltaE = 25.408 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.168 kT | heat = -30.033 kT | DeltaE = -28.865 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.791 kT | heat = -26.846 kT | DeltaE = -21.056 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.538 kT | heat = -59.273 kT | DeltaE = -47.739 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 19.646 kT | heat = -42.750 kT | DeltaE = -23.110 20.148 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.055 kT | heat = -1.182 kT | DeltaE = -1.127 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.109 kT | heat = -6.467 kT | DeltaE = -6.358 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.139 kT | heat = -8.133 kT | DeltaE = -7.995 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.272 kT | heat = -9.341 kT | DeltaE = -9.070 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.354 kT | heat = -30.548 kT | DeltaE = -30.194 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.094 kT | heat = -16.018 kT | DeltaE = -15.924 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.078 kT | heat = -14.395 kT | DeltaE = -14.475 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.244 kT | heat = 35.596 kT | DeltaE = 35.350 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.069 kT | heat = 62.377 kT | DeltaE = 62.306 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.429 kT | heat = -38.980 kT | DeltaE = -37.554 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.905 kT | heat = -23.578 kT | DeltaE = -20.672 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 4.256 kT | heat = -70.522 kT | DeltaE = -66.264 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.904 kT | heat = 20.322 kT | DeltaE = 26.233 20.443 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.050 kT | heat = -0.337 kT | DeltaE = -0.287 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.135 kT | heat = -1.948 kT | DeltaE = -1.813 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.296 kT | heat = -18.541 kT | DeltaE = -18.245 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.211 kT | heat = -41.471 kT | DeltaE = -41.260 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.017 kT | heat = -1.606 kT | DeltaE = -1.588 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.044 kT | heat = 9.323 kT | DeltaE = 9.279 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.073 kT | heat = 28.185 kT | DeltaE = 28.111 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.436 kT | heat = 23.609 kT | DeltaE = 24.043 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.464 kT | heat = -68.215 kT | DeltaE = -68.679 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.570 kT | heat = -76.262 kT | DeltaE = -77.827 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.423 kT | heat = -37.552 kT | DeltaE = -37.970 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.370 kT | heat = -6.311 kT | DeltaE = -6.677 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.218 kT | heat = -31.444 kT | DeltaE = -33.658 20.146 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.040 kT | heat = -7.944 kT | DeltaE = -7.984 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.127 kT | heat = -26.718 kT | DeltaE = -26.591 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.337 kT | heat = 16.753 kT | DeltaE = 17.089 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.014 kT | heat = -27.968 kT | DeltaE = -27.953 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.239 kT | heat = -31.434 kT | DeltaE = -31.672 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.279 kT | heat = -29.379 kT | DeltaE = -29.098 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.267 kT | heat = -33.987 kT | DeltaE = -33.719 timestep = 2.000 fs | nsteps = 128 | pseudowork = 1.291 kT | heat = 48.198 kT | DeltaE = 49.491 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.948 kT | heat = 21.727 kT | DeltaE = 23.676 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.366 kT | heat = -6.221 kT | DeltaE = -4.851 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 2.535 kT | heat = 26.054 kT | DeltaE = 28.591 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.929 kT | heat = -54.299 kT | DeltaE = -52.369 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 1.390 kT | heat = -105.745 kT | DeltaE = -104.350 20.081 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.030 kT | heat = 37.568 kT | DeltaE = 37.598 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.146 kT | heat = 20.055 kT | DeltaE = 20.201 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.395 kT | heat = -13.653 kT | DeltaE = -13.258 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.095 kT | heat = -4.642 kT | DeltaE = -4.737 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.448 kT | heat = 44.688 kT | DeltaE = 45.135 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.049 kT | heat = 36.548 kT | DeltaE = 36.499 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.368 kT | heat = 20.655 kT | DeltaE = 21.022 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.929 kT | heat = -21.017 kT | DeltaE = -21.945 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.044 kT | heat = -11.677 kT | DeltaE = -11.720 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.242 kT | heat = 41.901 kT | DeltaE = 40.662 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -2.147 kT | heat = 48.108 kT | DeltaE = 45.967 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -4.325 kT | heat = -36.036 kT | DeltaE = -40.358 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -6.079 kT | heat = 63.860 kT | DeltaE = 57.782 20.433 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.058 kT | heat = 4.902 kT | DeltaE = 4.845 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.312 kT | heat = 15.319 kT | DeltaE = 15.630 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.441 kT | heat = 6.439 kT | DeltaE = 6.880 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.904 kT | heat = 18.190 kT | DeltaE = 19.094 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.394 kT | heat = 24.692 kT | DeltaE = 26.086 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.062 kT | heat = 47.376 kT | DeltaE = 47.439 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.392 kT | heat = 23.996 kT | DeltaE = 23.604 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.800 kT | heat = 57.117 kT | DeltaE = 56.318 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.229 kT | heat = 57.153 kT | DeltaE = 56.926 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.410 kT | heat = -6.082 kT | DeltaE = -5.669 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -2.021 kT | heat = -51.442 kT | DeltaE = -53.462 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -0.757 kT | heat = 42.624 kT | DeltaE = 41.864 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 1.525 kT | heat = -37.037 kT | DeltaE = -35.513 20.118 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.775 kT | heat = -6.133 kT | DeltaE = -5.358 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.142 kT | heat = -26.954 kT | DeltaE = -24.812 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.259 kT | heat = -60.399 kT | DeltaE = -60.659 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.005 kT | heat = -27.836 kT | DeltaE = -27.831 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.374 kT | heat = 37.556 kT | DeltaE = 37.929 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.191 kT | heat = -31.421 kT | DeltaE = -31.230 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.133 kT | heat = 30.027 kT | DeltaE = 32.162 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.193 kT | heat = 34.513 kT | DeltaE = 37.707 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.349 kT | heat = -21.697 kT | DeltaE = -16.348 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.546 kT | heat = -5.915 kT | DeltaE = 2.631 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 14.272 kT | heat = -12.928 kT | DeltaE = 1.343 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 19.289 kT | heat = 7.650 kT | DeltaE = 26.935 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 44.090 kT | heat = -6.424 kT | DeltaE = 37.660 20.082 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.052 kT | heat = 15.802 kT | DeltaE = 17.854 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.600 kT | heat = -14.284 kT | DeltaE = -9.684 timestep = 5.000 fs | nsteps = 4 | pseudowork = -1.230 kT | heat = -41.723 kT | DeltaE = -42.954 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.726 kT | heat = 14.159 kT | DeltaE = 14.885 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.747 kT | heat = -10.430 kT | DeltaE = -9.683 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.652 kT | heat = 37.090 kT | DeltaE = 39.742 timestep = 5.000 fs | nsteps = 64 | pseudowork = 2.160 kT | heat = 12.112 kT | DeltaE = 14.274 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.371 kT | heat = -5.826 kT | DeltaE = 1.547 timestep = 5.000 fs | nsteps = 256 | pseudowork = 17.024 kT | heat = -7.884 kT | DeltaE = 9.141 timestep = 5.000 fs | nsteps = 512 | pseudowork = 23.176 kT | heat = -9.308 kT | DeltaE = 13.869 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 37.546 kT | heat = -10.240 kT | DeltaE = 27.303 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 73.381 kT | heat = -76.029 kT | DeltaE = -2.651 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 148.983 kT | heat = -78.248 kT | DeltaE = 70.734 20.439 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.396 kT | heat = -7.398 kT | DeltaE = -4.002 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.976 kT | heat = -9.585 kT | DeltaE = -6.609 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.122 kT | heat = 7.442 kT | DeltaE = 11.565 timestep = 6.000 fs | nsteps = 8 | pseudowork = 0.312 kT | heat = 14.383 kT | DeltaE = 14.695 timestep = 6.000 fs | nsteps = 16 | pseudowork = 7.531 kT | heat = 12.935 kT | DeltaE = 20.466 timestep = 6.000 fs | nsteps = 32 | pseudowork = 5.728 kT | heat = -24.940 kT | DeltaE = -19.213 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.504 kT | heat = 85.799 kT | DeltaE = 100.303 timestep = 6.000 fs | nsteps = 128 | pseudowork = 23.999 kT | heat = 51.803 kT | DeltaE = 75.801 timestep = 6.000 fs | nsteps = 256 | pseudowork = 49.783 kT | heat = 120.820 kT | DeltaE = 170.601 timestep = 6.000 fs | nsteps = 512 | pseudowork = 87.527 kT | heat = -7.492 kT | DeltaE = 80.030 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 162.940 kT | heat = -124.185 kT | DeltaE = 38.749 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 276.400 kT | heat = -269.745 kT | DeltaE = 6.653 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 542.758 kT | heat = -555.410 kT | DeltaE = -12.660 20.120 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 14.342 kT | heat = 0.341 kT | DeltaE = 14.683 timestep = 7.000 fs | nsteps = 2 | pseudowork = 15.019 kT | heat = -19.240 kT | DeltaE = -4.221 timestep = 7.000 fs | nsteps = 4 | pseudowork = 10.880 kT | heat = -24.624 kT | DeltaE = -13.744 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.152 kT | heat = -12.699 kT | DeltaE = -1.547 timestep = 7.000 fs | nsteps = 16 | pseudowork = 14.107 kT | heat = -33.736 kT | DeltaE = -19.629 timestep = 7.000 fs | nsteps = 32 | pseudowork = 28.496 kT | heat = 6.689 kT | DeltaE = 35.185 timestep = 7.000 fs | nsteps = 64 | pseudowork = 34.505 kT | heat = -25.176 kT | DeltaE = 9.329 timestep = 7.000 fs | nsteps = 128 | pseudowork = 63.853 kT | heat = -13.758 kT | DeltaE = 50.095 timestep = 7.000 fs | nsteps = 256 | pseudowork = 89.399 kT | heat = -43.117 kT | DeltaE = 46.283 timestep = 7.000 fs | nsteps = 512 | pseudowork = 170.577 kT | heat = -37.206 kT | DeltaE = 133.374 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 381.256 kT | heat = -335.447 kT | DeltaE = 45.812 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 751.545 kT | heat = -677.661 kT | DeltaE = 73.891 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1501.771 kT | heat = -1440.188 kT | DeltaE = 61.586 20.089 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 31.328 kT | heat = -16.105 kT | DeltaE = 15.222 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.757 kT | heat = 0.257 kT | DeltaE = 17.014 timestep = 8.000 fs | nsteps = 4 | pseudowork = 22.671 kT | heat = -21.715 kT | DeltaE = 0.956 timestep = 8.000 fs | nsteps = 8 | pseudowork = 38.085 kT | heat = 42.937 kT | DeltaE = 81.022 timestep = 8.000 fs | nsteps = 16 | pseudowork = 43.066 kT | heat = 72.575 kT | DeltaE = 115.641 timestep = 8.000 fs | nsteps = 32 | pseudowork = 58.193 kT | heat = 38.154 kT | DeltaE = 96.347 timestep = 8.000 fs | nsteps = 64 | pseudowork = 85.634 kT | heat = -17.979 kT | DeltaE = 67.656 timestep = 8.000 fs | nsteps = 128 | pseudowork = 159.552 kT | heat = 5.761 kT | DeltaE = 165.314 timestep = 8.000 fs | nsteps = 256 | pseudowork = 302.644 kT | heat = -145.320 kT | DeltaE = 157.323 timestep = 8.000 fs | nsteps = 512 | pseudowork = 488.039 kT | heat = -442.985 kT | DeltaE = 45.056 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1015.357 kT | heat = -925.463 kT | DeltaE = 89.899 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2046.619 kT | heat = -1977.892 kT | DeltaE = 68.734 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4132.543 kT | heat = -4033.893 kT | DeltaE = 98.669 20.434 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 59.187 kT | heat = 13.738 kT | DeltaE = 72.924 timestep = 9.000 fs | nsteps = 2 | pseudowork = 42.993 kT | heat = 13.162 kT | DeltaE = 56.155 timestep = 9.000 fs | nsteps = 4 | pseudowork = 46.504 kT | heat = 66.987 kT | DeltaE = 113.491 timestep = 9.000 fs | nsteps = 8 | pseudowork = 83.979 kT | heat = 70.793 kT | DeltaE = 154.772 timestep = 9.000 fs | nsteps = 16 | pseudowork = 100.560 kT | heat = 81.564 kT | DeltaE = 182.124 timestep = 9.000 fs | nsteps = 32 | pseudowork = 124.859 kT | heat = -35.857 kT | DeltaE = 89.003 timestep = 9.000 fs | nsteps = 64 | pseudowork = 216.733 kT | heat = -91.477 kT | DeltaE = 125.258 timestep = 9.000 fs | nsteps = 128 | pseudowork = 413.081 kT | heat = -168.762 kT | DeltaE = 244.321 timestep = 9.000 fs | nsteps = 256 | pseudowork = 807.424 kT | heat = -616.754 kT | DeltaE = 190.672 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.095 s 242.881 s elapsed this iteration GHMC sample 30 / 1000 | accepted 9900 / 10000 (99.000 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.020 kT | heat = -0.415 kT | DeltaE = -0.434 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.026 kT | heat = -2.604 kT | DeltaE = -2.630 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.066 kT | heat = -2.342 kT | DeltaE = -2.408 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.137 kT | heat = -0.123 kT | DeltaE = -0.260 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.200 kT | heat = -16.940 kT | DeltaE = -17.140 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.126 kT | heat = -10.256 kT | DeltaE = -10.381 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.230 kT | heat = -35.465 kT | DeltaE = -35.695 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.124 kT | heat = -65.935 kT | DeltaE = -66.058 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.019 kT | heat = -75.361 kT | DeltaE = -74.341 timestep = 0.500 fs | nsteps = 512 | pseudowork = 0.941 kT | heat = -53.761 kT | DeltaE = -52.815 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.540 kT | heat = 13.073 kT | DeltaE = 16.615 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 8.516 kT | heat = -62.906 kT | DeltaE = -54.390 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 19.787 kT | heat = -52.903 kT | DeltaE = -33.114 20.169 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.023 kT | heat = 3.198 kT | DeltaE = 3.177 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.033 kT | heat = 15.263 kT | DeltaE = 15.230 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.000 kT | heat = 18.276 kT | DeltaE = 18.276 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.029 kT | heat = 16.631 kT | DeltaE = 16.660 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.003 kT | heat = 56.503 kT | DeltaE = 56.500 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.513 kT | heat = -21.680 kT | DeltaE = -22.191 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.904 kT | heat = -71.846 kT | DeltaE = -72.749 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.409 kT | heat = -42.256 kT | DeltaE = -42.664 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.234 kT | heat = 13.690 kT | DeltaE = 13.458 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.471 kT | heat = 1.444 kT | DeltaE = 0.975 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.987 kT | heat = -45.458 kT | DeltaE = -47.440 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.655 kT | heat = 21.727 kT | DeltaE = 21.070 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.047 kT | heat = -16.519 kT | DeltaE = -15.476 20.090 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.001 kT | heat = -17.631 kT | DeltaE = -17.631 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.037 kT | heat = -31.074 kT | DeltaE = -31.036 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.103 kT | heat = -4.785 kT | DeltaE = -4.681 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.171 kT | heat = -3.202 kT | DeltaE = -3.030 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.188 kT | heat = 4.549 kT | DeltaE = 4.361 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.162 kT | heat = -20.591 kT | DeltaE = -20.753 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.579 kT | heat = -65.765 kT | DeltaE = -65.186 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.166 kT | heat = -48.641 kT | DeltaE = -47.474 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.988 kT | heat = -34.011 kT | DeltaE = -33.022 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.716 kT | heat = -11.667 kT | DeltaE = -12.381 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.696 kT | heat = -80.007 kT | DeltaE = -80.700 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.648 kT | heat = -5.896 kT | DeltaE = -8.541 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -6.785 kT | heat = -66.236 kT | DeltaE = -73.013 20.075 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.025 kT | heat = 26.323 kT | DeltaE = 26.348 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.047 kT | heat = 14.630 kT | DeltaE = 14.677 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.157 kT | heat = 7.587 kT | DeltaE = 7.744 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.044 kT | heat = 17.850 kT | DeltaE = 17.895 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.000 kT | heat = 38.687 kT | DeltaE = 38.688 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.520 kT | heat = -25.366 kT | DeltaE = -25.886 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.000 kT | heat = -80.848 kT | DeltaE = -80.847 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.130 kT | heat = -47.573 kT | DeltaE = -47.702 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.346 kT | heat = 8.315 kT | DeltaE = 8.662 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.596 kT | heat = 63.201 kT | DeltaE = 64.798 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.382 kT | heat = -32.632 kT | DeltaE = -32.249 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 2.638 kT | heat = -99.073 kT | DeltaE = -96.434 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.333 kT | heat = -57.535 kT | DeltaE = -57.863 20.436 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.024 kT | heat = 3.160 kT | DeltaE = 3.184 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.097 kT | heat = -11.304 kT | DeltaE = -11.207 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.389 kT | heat = -3.753 kT | DeltaE = -3.363 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.197 kT | heat = -17.436 kT | DeltaE = -17.632 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.015 kT | heat = -75.582 kT | DeltaE = -75.566 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.180 kT | heat = -76.540 kT | DeltaE = -76.719 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.324 kT | heat = -32.494 kT | DeltaE = -31.169 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.840 kT | heat = -59.094 kT | DeltaE = -58.253 timestep = 2.500 fs | nsteps = 256 | pseudowork = 2.052 kT | heat = -18.576 kT | DeltaE = -16.523 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.531 kT | heat = -12.671 kT | DeltaE = -11.138 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -4.014 kT | heat = -26.862 kT | DeltaE = -30.872 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -5.826 kT | heat = -82.642 kT | DeltaE = -88.466 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.568 kT | heat = -185.566 kT | DeltaE = -186.127 20.076 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.204 kT | heat = -2.376 kT | DeltaE = -2.172 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.641 kT | heat = 16.390 kT | DeltaE = 17.031 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.339 kT | heat = 8.541 kT | DeltaE = 9.880 timestep = 3.000 fs | nsteps = 8 | pseudowork = -1.262 kT | heat = -43.659 kT | DeltaE = -44.921 timestep = 3.000 fs | nsteps = 16 | pseudowork = -1.219 kT | heat = -28.697 kT | DeltaE = -29.916 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.794 kT | heat = 16.864 kT | DeltaE = 18.658 timestep = 3.000 fs | nsteps = 64 | pseudowork = 2.493 kT | heat = -32.570 kT | DeltaE = -30.077 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.936 kT | heat = -0.927 kT | DeltaE = 2.009 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.549 kT | heat = -110.750 kT | DeltaE = -110.199 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.221 kT | heat = -98.104 kT | DeltaE = -98.323 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.100 kT | heat = -62.726 kT | DeltaE = -62.827 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.865 kT | heat = -112.937 kT | DeltaE = -110.073 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 4.651 kT | heat = -37.653 kT | DeltaE = -33.008 20.089 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.903 kT | heat = 16.198 kT | DeltaE = 17.102 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.606 kT | heat = -10.786 kT | DeltaE = -9.180 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.368 kT | heat = -7.225 kT | DeltaE = -5.857 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.178 kT | heat = -14.893 kT | DeltaE = -13.716 timestep = 4.000 fs | nsteps = 16 | pseudowork = -1.658 kT | heat = -20.574 kT | DeltaE = -22.231 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.812 kT | heat = -5.992 kT | DeltaE = -5.180 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.163 kT | heat = 0.754 kT | DeltaE = 3.918 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.971 kT | heat = -78.540 kT | DeltaE = -77.568 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.121 kT | heat = -19.766 kT | DeltaE = -16.644 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.127 kT | heat = 10.684 kT | DeltaE = 15.812 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 17.411 kT | heat = -94.843 kT | DeltaE = -77.428 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 34.219 kT | heat = 4.944 kT | DeltaE = 39.169 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 56.064 kT | heat = -43.991 kT | DeltaE = 12.085 20.435 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.223 kT | heat = 35.591 kT | DeltaE = 37.814 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.516 kT | heat = 36.757 kT | DeltaE = 41.273 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.605 kT | heat = 54.857 kT | DeltaE = 58.463 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.065 kT | heat = -44.986 kT | DeltaE = -44.921 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.471 kT | heat = -12.293 kT | DeltaE = -10.822 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.119 kT | heat = 6.611 kT | DeltaE = 8.730 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.812 kT | heat = 31.943 kT | DeltaE = 39.755 timestep = 5.000 fs | nsteps = 128 | pseudowork = 3.719 kT | heat = -50.188 kT | DeltaE = -46.468 timestep = 5.000 fs | nsteps = 256 | pseudowork = 14.555 kT | heat = -17.148 kT | DeltaE = -2.594 timestep = 5.000 fs | nsteps = 512 | pseudowork = 17.541 kT | heat = -51.719 kT | DeltaE = -34.179 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 44.021 kT | heat = -28.954 kT | DeltaE = 15.066 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 91.830 kT | heat = -147.234 kT | DeltaE = -55.406 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 200.664 kT | heat = -331.692 kT | DeltaE = -131.028 20.080 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 6.338 kT | heat = 27.069 kT | DeltaE = 33.407 timestep = 6.000 fs | nsteps = 2 | pseudowork = 8.720 kT | heat = 49.388 kT | DeltaE = 58.108 timestep = 6.000 fs | nsteps = 4 | pseudowork = 11.596 kT | heat = 78.317 kT | DeltaE = 89.912 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.703 kT | heat = 6.112 kT | DeltaE = 13.816 timestep = 6.000 fs | nsteps = 16 | pseudowork = 7.012 kT | heat = 4.059 kT | DeltaE = 11.071 timestep = 6.000 fs | nsteps = 32 | pseudowork = 9.054 kT | heat = -38.244 kT | DeltaE = -29.190 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.045 kT | heat = -17.551 kT | DeltaE = -3.505 timestep = 6.000 fs | nsteps = 128 | pseudowork = 25.929 kT | heat = 54.245 kT | DeltaE = 80.176 timestep = 6.000 fs | nsteps = 256 | pseudowork = 32.323 kT | heat = 38.157 kT | DeltaE = 70.482 timestep = 6.000 fs | nsteps = 512 | pseudowork = 74.078 kT | heat = -82.241 kT | DeltaE = -8.163 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 143.214 kT | heat = -166.846 kT | DeltaE = -23.633 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 274.318 kT | heat = -295.133 kT | DeltaE = -20.818 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 505.937 kT | heat = -536.170 kT | DeltaE = -30.242 20.087 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 15.492 kT | heat = 35.903 kT | DeltaE = 51.395 timestep = 7.000 fs | nsteps = 2 | pseudowork = 16.558 kT | heat = 37.487 kT | DeltaE = 54.045 timestep = 7.000 fs | nsteps = 4 | pseudowork = 17.705 kT | heat = 37.791 kT | DeltaE = 55.496 timestep = 7.000 fs | nsteps = 8 | pseudowork = 17.674 kT | heat = 19.896 kT | DeltaE = 37.571 timestep = 7.000 fs | nsteps = 16 | pseudowork = 7.095 kT | heat = -100.657 kT | DeltaE = -93.560 timestep = 7.000 fs | nsteps = 32 | pseudowork = 18.624 kT | heat = 10.995 kT | DeltaE = 29.620 timestep = 7.000 fs | nsteps = 64 | pseudowork = 30.284 kT | heat = -24.801 kT | DeltaE = 5.483 timestep = 7.000 fs | nsteps = 128 | pseudowork = 68.351 kT | heat = 23.474 kT | DeltaE = 91.825 timestep = 7.000 fs | nsteps = 256 | pseudowork = 97.779 kT | heat = -42.188 kT | DeltaE = 55.591 timestep = 7.000 fs | nsteps = 512 | pseudowork = 204.499 kT | heat = -214.947 kT | DeltaE = -10.449 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 387.541 kT | heat = -369.422 kT | DeltaE = 18.118 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 722.402 kT | heat = -700.285 kT | DeltaE = 22.119 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1466.167 kT | heat = -1444.324 kT | DeltaE = 21.841 20.439 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 30.642 kT | heat = 58.210 kT | DeltaE = 88.853 timestep = 8.000 fs | nsteps = 2 | pseudowork = 28.586 kT | heat = 78.495 kT | DeltaE = 107.081 timestep = 8.000 fs | nsteps = 4 | pseudowork = 34.481 kT | heat = 78.849 kT | DeltaE = 113.330 timestep = 8.000 fs | nsteps = 8 | pseudowork = 43.686 kT | heat = -22.103 kT | DeltaE = 21.583 timestep = 8.000 fs | nsteps = 16 | pseudowork = 30.070 kT | heat = 8.482 kT | DeltaE = 38.553 timestep = 8.000 fs | nsteps = 32 | pseudowork = 51.583 kT | heat = -4.818 kT | DeltaE = 46.765 timestep = 8.000 fs | nsteps = 64 | pseudowork = 87.893 kT | heat = -2.649 kT | DeltaE = 85.245 timestep = 8.000 fs | nsteps = 128 | pseudowork = 170.742 kT | heat = -113.428 kT | DeltaE = 57.315 timestep = 8.000 fs | nsteps = 256 | pseudowork = 295.678 kT | heat = -236.423 kT | DeltaE = 59.257 timestep = 8.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.017 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 31.796 kT | heat = 10.892 kT | DeltaE = 42.688 timestep = 9.000 fs | nsteps = 2 | pseudowork = 36.208 kT | heat = 50.236 kT | DeltaE = 86.445 timestep = 9.000 fs | nsteps = 4 | pseudowork = 48.149 kT | heat = 43.515 kT | DeltaE = 91.664 timestep = 9.000 fs | nsteps = 8 | pseudowork = 69.093 kT | heat = 89.083 kT | DeltaE = 158.176 timestep = 9.000 fs | nsteps = 16 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 32 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.958 s 242.768 s elapsed this iteration GHMC sample 31 / 1000 | accepted 9875 / 10000 (98.750 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.049 kT | heat = -0.287 kT | DeltaE = -0.336 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.087 kT | heat = 4.568 kT | DeltaE = 4.481 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.202 kT | heat = 12.041 kT | DeltaE = 11.838 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.283 kT | heat = 7.601 kT | DeltaE = 7.318 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.214 kT | heat = 29.682 kT | DeltaE = 29.467 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.323 kT | heat = -8.337 kT | DeltaE = -8.015 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.405 kT | heat = 3.832 kT | DeltaE = 4.237 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.149 kT | heat = -6.203 kT | DeltaE = -6.352 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.085 kT | heat = 29.305 kT | DeltaE = 29.389 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.832 kT | heat = 44.218 kT | DeltaE = 47.050 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.753 kT | heat = 10.148 kT | DeltaE = 17.900 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 13.104 kT | heat = 65.723 kT | DeltaE = 78.820 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 30.141 kT | heat = 10.809 kT | DeltaE = 40.945 20.041 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.060 kT | heat = -12.828 kT | DeltaE = -12.888 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.109 kT | heat = -23.505 kT | DeltaE = -23.614 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.152 kT | heat = -15.501 kT | DeltaE = -15.654 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.100 kT | heat = -13.435 kT | DeltaE = -13.534 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.108 kT | heat = 1.715 kT | DeltaE = 1.608 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.074 kT | heat = 23.119 kT | DeltaE = 23.044 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.243 kT | heat = -3.568 kT | DeltaE = -3.325 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.240 kT | heat = -23.696 kT | DeltaE = -23.934 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.362 kT | heat = -46.369 kT | DeltaE = -46.732 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.969 kT | heat = 55.677 kT | DeltaE = 54.706 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.143 kT | heat = 71.326 kT | DeltaE = 71.471 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.621 kT | heat = 0.255 kT | DeltaE = 2.872 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.874 kT | heat = 44.606 kT | DeltaE = 49.482 20.075 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.050 kT | heat = 16.252 kT | DeltaE = 16.202 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.089 kT | heat = -2.367 kT | DeltaE = -2.456 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.015 kT | heat = -2.706 kT | DeltaE = -2.722 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.016 kT | heat = -9.527 kT | DeltaE = -9.512 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.551 kT | heat = -7.972 kT | DeltaE = -8.523 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.814 kT | heat = -30.242 kT | DeltaE = -31.056 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.204 kT | heat = 25.875 kT | DeltaE = 25.672 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.204 kT | heat = -0.567 kT | DeltaE = -1.772 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.455 kT | heat = 47.783 kT | DeltaE = 46.328 timestep = 1.500 fs | nsteps = 512 | pseudowork = -2.194 kT | heat = 36.796 kT | DeltaE = 34.605 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.780 kT | heat = 59.581 kT | DeltaE = 57.802 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.212 kT | heat = -17.026 kT | DeltaE = -15.813 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.037 kT | heat = 47.060 kT | DeltaE = 45.021 20.084 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.009 kT | heat = -1.462 kT | DeltaE = -1.471 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.051 kT | heat = 21.020 kT | DeltaE = 21.070 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.096 kT | heat = 26.753 kT | DeltaE = 26.850 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.427 kT | heat = 18.693 kT | DeltaE = 18.266 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.020 kT | heat = 16.998 kT | DeltaE = 17.017 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.111 kT | heat = -2.709 kT | DeltaE = -2.820 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.759 kT | heat = 42.698 kT | DeltaE = 41.940 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.561 kT | heat = 2.224 kT | DeltaE = 0.663 timestep = 2.000 fs | nsteps = 256 | pseudowork = -3.301 kT | heat = 18.935 kT | DeltaE = 15.634 timestep = 2.000 fs | nsteps = 512 | pseudowork = -3.898 kT | heat = 43.617 kT | DeltaE = 39.717 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.651 kT | heat = -23.621 kT | DeltaE = -26.273 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.298 kT | heat = 23.350 kT | DeltaE = 22.049 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.405 kT | heat = -38.799 kT | DeltaE = -43.201 20.488 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.169 kT | heat = -6.109 kT | DeltaE = -5.940 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.536 kT | heat = 19.561 kT | DeltaE = 20.096 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.841 kT | heat = 14.709 kT | DeltaE = 15.550 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.750 kT | heat = -1.554 kT | DeltaE = -0.804 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.193 kT | heat = 1.084 kT | DeltaE = 1.276 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.417 kT | heat = 22.526 kT | DeltaE = 22.943 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.847 kT | heat = -8.268 kT | DeltaE = -7.421 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.992 kT | heat = 22.433 kT | DeltaE = 23.424 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.825 kT | heat = 5.353 kT | DeltaE = 6.178 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.336 kT | heat = 26.811 kT | DeltaE = 28.146 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.202 kT | heat = -20.190 kT | DeltaE = -20.392 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 3.231 kT | heat = 17.216 kT | DeltaE = 20.453 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.548 kT | heat = -13.590 kT | DeltaE = -13.036 20.087 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.204 kT | heat = 31.341 kT | DeltaE = 31.546 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.514 kT | heat = 40.843 kT | DeltaE = 41.357 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.814 kT | heat = 42.760 kT | DeltaE = 43.574 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.500 kT | heat = 81.130 kT | DeltaE = 82.629 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.854 kT | heat = -3.042 kT | DeltaE = -2.189 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.796 kT | heat = 62.657 kT | DeltaE = 64.451 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.238 kT | heat = 12.444 kT | DeltaE = 13.681 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.511 kT | heat = -48.754 kT | DeltaE = -47.244 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.279 kT | heat = 75.425 kT | DeltaE = 78.704 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.156 kT | heat = -22.544 kT | DeltaE = -19.388 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.692 kT | heat = -33.771 kT | DeltaE = -29.083 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.933 kT | heat = 47.087 kT | DeltaE = 53.019 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 4.708 kT | heat = 81.839 kT | DeltaE = 86.541 20.061 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.530 kT | heat = 40.678 kT | DeltaE = 42.208 timestep = 4.000 fs | nsteps = 2 | pseudowork = 4.045 kT | heat = 38.138 kT | DeltaE = 42.182 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.466 kT | heat = 49.738 kT | DeltaE = 52.204 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.527 kT | heat = 38.178 kT | DeltaE = 39.705 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.849 kT | heat = -13.205 kT | DeltaE = -12.357 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.995 kT | heat = -42.493 kT | DeltaE = -41.500 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.795 kT | heat = 91.787 kT | DeltaE = 96.581 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.588 kT | heat = 71.171 kT | DeltaE = 75.756 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.715 kT | heat = 8.694 kT | DeltaE = 10.406 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.248 kT | heat = 116.756 kT | DeltaE = 125.001 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 16.015 kT | heat = 41.251 kT | DeltaE = 57.261 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 35.065 kT | heat = -12.338 kT | DeltaE = 22.726 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 50.369 kT | heat = 28.955 kT | DeltaE = 79.324 20.415 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.859 kT | heat = 17.164 kT | DeltaE = 19.023 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.437 kT | heat = -11.144 kT | DeltaE = -8.707 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.841 kT | heat = -0.959 kT | DeltaE = 2.882 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.550 kT | heat = -14.010 kT | DeltaE = -11.461 timestep = 5.000 fs | nsteps = 16 | pseudowork = 6.889 kT | heat = 3.614 kT | DeltaE = 10.503 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.210 kT | heat = 64.025 kT | DeltaE = 70.235 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.832 kT | heat = 70.219 kT | DeltaE = 78.051 timestep = 5.000 fs | nsteps = 128 | pseudowork = 15.348 kT | heat = 64.023 kT | DeltaE = 79.369 timestep = 5.000 fs | nsteps = 256 | pseudowork = 24.360 kT | heat = -59.448 kT | DeltaE = -35.088 timestep = 5.000 fs | nsteps = 512 | pseudowork = 41.484 kT | heat = -63.261 kT | DeltaE = -21.781 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 66.046 kT | heat = -47.276 kT | DeltaE = 18.768 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 111.730 kT | heat = -88.892 kT | DeltaE = 22.836 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 199.197 kT | heat = -171.665 kT | DeltaE = 27.530 20.103 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.024 kT | heat = -4.665 kT | DeltaE = 0.359 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.049 kT | heat = -11.956 kT | DeltaE = -7.907 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.612 kT | heat = 3.636 kT | DeltaE = 11.248 timestep = 6.000 fs | nsteps = 8 | pseudowork = 9.199 kT | heat = -11.423 kT | DeltaE = -2.225 timestep = 6.000 fs | nsteps = 16 | pseudowork = 12.880 kT | heat = 90.007 kT | DeltaE = 102.888 timestep = 6.000 fs | nsteps = 32 | pseudowork = 14.686 kT | heat = 62.132 kT | DeltaE = 76.818 timestep = 6.000 fs | nsteps = 64 | pseudowork = 19.264 kT | heat = 70.513 kT | DeltaE = 89.779 timestep = 6.000 fs | nsteps = 128 | pseudowork = 18.093 kT | heat = -13.518 kT | DeltaE = 4.578 timestep = 6.000 fs | nsteps = 256 | pseudowork = 28.373 kT | heat = 71.143 kT | DeltaE = 99.519 timestep = 6.000 fs | nsteps = 512 | pseudowork = 62.897 kT | heat = 111.851 kT | DeltaE = 174.751 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 106.188 kT | heat = -67.931 kT | DeltaE = 38.256 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 247.869 kT | heat = -138.542 kT | DeltaE = 109.327 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 512.042 kT | heat = -356.910 kT | DeltaE = 155.129 20.014 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.663 kT | heat = 23.194 kT | DeltaE = 34.857 timestep = 7.000 fs | nsteps = 2 | pseudowork = 16.473 kT | heat = 31.518 kT | DeltaE = 47.991 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.488 kT | heat = 40.623 kT | DeltaE = 54.111 timestep = 7.000 fs | nsteps = 8 | pseudowork = 14.906 kT | heat = 45.647 kT | DeltaE = 60.553 timestep = 7.000 fs | nsteps = 16 | pseudowork = 31.058 kT | heat = 68.275 kT | DeltaE = 99.333 timestep = 7.000 fs | nsteps = 32 | pseudowork = 35.081 kT | heat = 73.961 kT | DeltaE = 109.043 timestep = 7.000 fs | nsteps = 64 | pseudowork = 51.546 kT | heat = 84.787 kT | DeltaE = 136.332 timestep = 7.000 fs | nsteps = 128 | pseudowork = 66.937 kT | heat = 63.131 kT | DeltaE = 130.068 timestep = 7.000 fs | nsteps = 256 | pseudowork = 116.770 kT | heat = -35.460 kT | DeltaE = 81.310 timestep = 7.000 fs | nsteps = 512 | pseudowork = 219.554 kT | heat = -33.396 kT | DeltaE = 186.159 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 385.005 kT | heat = -231.301 kT | DeltaE = 153.705 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 662.563 kT | heat = -551.107 kT | DeltaE = 111.453 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1414.709 kT | heat = -1355.871 kT | DeltaE = 58.832 20.411 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 24.472 kT | heat = 59.557 kT | DeltaE = 84.029 timestep = 8.000 fs | nsteps = 2 | pseudowork = 21.366 kT | heat = 27.421 kT | DeltaE = 48.788 timestep = 8.000 fs | nsteps = 4 | pseudowork = 27.767 kT | heat = -3.790 kT | DeltaE = 23.977 timestep = 8.000 fs | nsteps = 8 | pseudowork = 36.440 kT | heat = 59.272 kT | DeltaE = 95.712 timestep = 8.000 fs | nsteps = 16 | pseudowork = 44.920 kT | heat = 92.123 kT | DeltaE = 137.044 timestep = 8.000 fs | nsteps = 32 | pseudowork = 49.243 kT | heat = 97.599 kT | DeltaE = 146.843 timestep = 8.000 fs | nsteps = 64 | pseudowork = 85.995 kT | heat = 55.543 kT | DeltaE = 141.539 timestep = 8.000 fs | nsteps = 128 | pseudowork = 135.251 kT | heat = -25.138 kT | DeltaE = 110.114 timestep = 8.000 fs | nsteps = 256 | pseudowork = 258.295 kT | heat = -190.447 kT | DeltaE = 67.848 timestep = 8.000 fs | nsteps = 512 | pseudowork = 506.938 kT | heat = -365.759 kT | DeltaE = 141.181 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 975.919 kT | heat = -834.930 kT | DeltaE = 140.992 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2007.365 kT | heat = -1909.078 kT | DeltaE = 98.290 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4167.942 kT | heat = -3944.589 kT | DeltaE = 223.373 20.084 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 48.825 kT | heat = 34.789 kT | DeltaE = 83.614 timestep = 9.000 fs | nsteps = 2 | pseudowork = 35.874 kT | heat = 46.989 kT | DeltaE = 82.864 timestep = 9.000 fs | nsteps = 4 | pseudowork = 61.551 kT | heat = 104.834 kT | DeltaE = 166.386 timestep = 9.000 fs | nsteps = 8 | pseudowork = 84.073 kT | heat = 55.820 kT | DeltaE = 139.894 timestep = 9.000 fs | nsteps = 16 | pseudowork = 93.033 kT | heat = -0.026 kT | DeltaE = 93.006 timestep = 9.000 fs | nsteps = 32 | pseudowork = 140.738 kT | heat = 3.119 kT | DeltaE = 143.857 timestep = 9.000 fs | nsteps = 64 | pseudowork = 250.649 kT | heat = -101.789 kT | DeltaE = 148.859 timestep = 9.000 fs | nsteps = 128 | pseudowork = 419.203 kT | heat = -279.727 kT | DeltaE = 139.475 timestep = 9.000 fs | nsteps = 256 | pseudowork = 804.067 kT | heat = -645.026 kT | DeltaE = 159.041 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.966 s 242.535 s elapsed this iteration GHMC sample 32 / 1000 | accepted 9882 / 10000 (98.820 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.016 kT | heat = -6.399 kT | DeltaE = -6.382 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.045 kT | heat = -13.303 kT | DeltaE = -13.257 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.045 kT | heat = -9.848 kT | DeltaE = -9.803 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.050 kT | heat = -20.833 kT | DeltaE = -20.783 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.013 kT | heat = 11.617 kT | DeltaE = 11.631 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.110 kT | heat = 55.163 kT | DeltaE = 55.274 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.510 kT | heat = 37.743 kT | DeltaE = 38.253 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.894 kT | heat = 55.231 kT | DeltaE = 56.126 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.745 kT | heat = 36.646 kT | DeltaE = 38.391 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.619 kT | heat = 59.584 kT | DeltaE = 63.201 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.163 kT | heat = 89.503 kT | DeltaE = 96.667 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 13.058 kT | heat = 105.058 kT | DeltaE = 118.122 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 18.939 kT | heat = 83.199 kT | DeltaE = 102.148 20.075 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.003 kT | heat = 1.558 kT | DeltaE = 1.561 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.006 kT | heat = 8.251 kT | DeltaE = 8.257 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.041 kT | heat = -0.037 kT | DeltaE = 0.004 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.080 kT | heat = 49.125 kT | DeltaE = 49.206 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.038 kT | heat = 45.796 kT | DeltaE = 45.834 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.586 kT | heat = 83.318 kT | DeltaE = 83.904 timestep = 1.000 fs | nsteps = 64 | pseudowork = 1.471 kT | heat = 41.301 kT | DeltaE = 42.773 timestep = 1.000 fs | nsteps = 128 | pseudowork = 2.039 kT | heat = 73.654 kT | DeltaE = 75.693 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.847 kT | heat = 90.292 kT | DeltaE = 92.138 timestep = 1.000 fs | nsteps = 512 | pseudowork = 4.039 kT | heat = 107.619 kT | DeltaE = 111.658 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 5.818 kT | heat = 45.081 kT | DeltaE = 50.897 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 8.066 kT | heat = 85.242 kT | DeltaE = 93.305 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.169 kT | heat = 96.942 kT | DeltaE = 100.113 20.078 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.038 kT | heat = 33.370 kT | DeltaE = 33.333 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.061 kT | heat = 15.287 kT | DeltaE = 15.226 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.010 kT | heat = 30.702 kT | DeltaE = 30.712 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.253 kT | heat = 18.864 kT | DeltaE = 19.117 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.322 kT | heat = 36.812 kT | DeltaE = 36.489 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.030 kT | heat = 122.210 kT | DeltaE = 122.240 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.188 kT | heat = 58.882 kT | DeltaE = 58.694 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.546 kT | heat = 52.492 kT | DeltaE = 51.947 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.014 kT | heat = 142.150 kT | DeltaE = 142.163 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.860 kT | heat = 143.451 kT | DeltaE = 142.590 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.129 kT | heat = 71.150 kT | DeltaE = 70.019 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.592 kT | heat = 81.691 kT | DeltaE = 79.100 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.743 kT | heat = 10.537 kT | DeltaE = 6.792 20.429 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.097 kT | heat = 0.146 kT | DeltaE = 0.050 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.115 kT | heat = -6.914 kT | DeltaE = -7.029 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.133 kT | heat = -10.151 kT | DeltaE = -10.018 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.180 kT | heat = 14.245 kT | DeltaE = 14.425 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.175 kT | heat = 45.576 kT | DeltaE = 45.752 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.704 kT | heat = 102.292 kT | DeltaE = 102.996 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.923 kT | heat = 39.456 kT | DeltaE = 40.379 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.693 kT | heat = -3.723 kT | DeltaE = -3.029 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.294 kT | heat = 42.709 kT | DeltaE = 42.416 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.266 kT | heat = 85.939 kT | DeltaE = 86.209 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.321 kT | heat = 70.391 kT | DeltaE = 70.071 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.181 kT | heat = 76.554 kT | DeltaE = 77.738 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.585 kT | heat = 95.747 kT | DeltaE = 91.172 20.067 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.205 kT | heat = 1.035 kT | DeltaE = 0.831 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.195 kT | heat = -4.450 kT | DeltaE = -4.646 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.365 kT | heat = 5.473 kT | DeltaE = 5.837 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.254 kT | heat = 59.219 kT | DeltaE = 59.474 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.235 kT | heat = 81.310 kT | DeltaE = 81.544 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.346 kT | heat = 99.719 kT | DeltaE = 100.065 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.489 kT | heat = 79.403 kT | DeltaE = 79.893 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.091 kT | heat = 92.529 kT | DeltaE = 92.621 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.720 kT | heat = 105.979 kT | DeltaE = 107.702 timestep = 2.500 fs | nsteps = 512 | pseudowork = 4.010 kT | heat = 84.040 kT | DeltaE = 88.052 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 5.344 kT | heat = 100.386 kT | DeltaE = 105.729 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 5.137 kT | heat = 67.012 kT | DeltaE = 72.150 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 9.340 kT | heat = 52.273 kT | DeltaE = 61.619 20.065 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.240 kT | heat = -5.796 kT | DeltaE = -6.036 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.089 kT | heat = 9.525 kT | DeltaE = 9.614 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.888 kT | heat = 61.542 kT | DeltaE = 62.430 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.651 kT | heat = 31.712 kT | DeltaE = 32.362 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.400 kT | heat = 81.098 kT | DeltaE = 81.498 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.492 kT | heat = 96.666 kT | DeltaE = 98.158 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.292 kT | heat = -4.356 kT | DeltaE = -4.064 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.185 kT | heat = 66.824 kT | DeltaE = 66.638 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.810 kT | heat = 82.064 kT | DeltaE = 83.873 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.735 kT | heat = 38.769 kT | DeltaE = 42.500 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 0.490 kT | heat = 47.616 kT | DeltaE = 48.103 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.064 kT | heat = 92.627 kT | DeltaE = 96.689 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 7.124 kT | heat = 61.008 kT | DeltaE = 68.127 20.472 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.015 kT | heat = 5.430 kT | DeltaE = 5.446 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.974 kT | heat = -4.518 kT | DeltaE = -3.544 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.951 kT | heat = 38.492 kT | DeltaE = 40.443 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.212 kT | heat = 80.167 kT | DeltaE = 81.378 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.021 kT | heat = 70.081 kT | DeltaE = 70.059 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.904 kT | heat = 132.089 kT | DeltaE = 134.994 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.906 kT | heat = 101.097 kT | DeltaE = 102.004 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.383 kT | heat = 53.380 kT | DeltaE = 54.765 timestep = 4.000 fs | nsteps = 256 | pseudowork = 7.121 kT | heat = 122.272 kT | DeltaE = 129.392 timestep = 4.000 fs | nsteps = 512 | pseudowork = 10.069 kT | heat = 76.193 kT | DeltaE = 86.261 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.607 kT | heat = 119.957 kT | DeltaE = 132.562 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 27.177 kT | heat = 80.225 kT | DeltaE = 107.400 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 41.959 kT | heat = 25.130 kT | DeltaE = 67.091 20.119 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.638 kT | heat = 51.485 kT | DeltaE = 52.123 timestep = 5.000 fs | nsteps = 2 | pseudowork = 6.692 kT | heat = 54.515 kT | DeltaE = 61.207 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.893 kT | heat = 73.385 kT | DeltaE = 77.278 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.303 kT | heat = 69.282 kT | DeltaE = 74.586 timestep = 5.000 fs | nsteps = 16 | pseudowork = 6.193 kT | heat = 74.565 kT | DeltaE = 80.758 timestep = 5.000 fs | nsteps = 32 | pseudowork = 7.144 kT | heat = 106.931 kT | DeltaE = 114.075 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.710 kT | heat = 113.526 kT | DeltaE = 121.236 timestep = 5.000 fs | nsteps = 128 | pseudowork = 16.761 kT | heat = 144.774 kT | DeltaE = 161.533 timestep = 5.000 fs | nsteps = 256 | pseudowork = 27.130 kT | heat = 110.199 kT | DeltaE = 137.328 timestep = 5.000 fs | nsteps = 512 | pseudowork = 37.607 kT | heat = -25.477 kT | DeltaE = 12.128 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 49.929 kT | heat = 85.861 kT | DeltaE = 135.788 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 93.365 kT | heat = 50.986 kT | DeltaE = 144.353 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 140.790 kT | heat = 84.582 kT | DeltaE = 225.378 20.120 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.621 kT | heat = -5.495 kT | DeltaE = -1.874 timestep = 6.000 fs | nsteps = 2 | pseudowork = 10.531 kT | heat = 46.851 kT | DeltaE = 57.383 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.262 kT | heat = 84.535 kT | DeltaE = 88.798 timestep = 6.000 fs | nsteps = 8 | pseudowork = 4.704 kT | heat = 98.484 kT | DeltaE = 103.189 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.281 kT | heat = 170.000 kT | DeltaE = 178.282 timestep = 6.000 fs | nsteps = 32 | pseudowork = 14.791 kT | heat = 182.952 kT | DeltaE = 197.743 timestep = 6.000 fs | nsteps = 64 | pseudowork = 12.876 kT | heat = 139.672 kT | DeltaE = 152.549 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.687 kT | heat = 103.994 kT | DeltaE = 131.681 timestep = 6.000 fs | nsteps = 256 | pseudowork = 48.328 kT | heat = 110.564 kT | DeltaE = 158.893 timestep = 6.000 fs | nsteps = 512 | pseudowork = 48.728 kT | heat = 58.282 kT | DeltaE = 107.012 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 114.114 kT | heat = 21.869 kT | DeltaE = 135.985 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 229.268 kT | heat = -95.845 kT | DeltaE = 133.424 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 484.375 kT | heat = -325.169 kT | DeltaE = 159.204 20.470 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 7.421 kT | heat = 2.218 kT | DeltaE = 9.639 timestep = 7.000 fs | nsteps = 2 | pseudowork = 11.836 kT | heat = 43.832 kT | DeltaE = 55.669 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.330 kT | heat = 64.194 kT | DeltaE = 76.524 timestep = 7.000 fs | nsteps = 8 | pseudowork = 10.491 kT | heat = 96.262 kT | DeltaE = 106.753 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.287 kT | heat = 172.595 kT | DeltaE = 187.882 timestep = 7.000 fs | nsteps = 32 | pseudowork = 15.354 kT | heat = 135.632 kT | DeltaE = 150.986 timestep = 7.000 fs | nsteps = 64 | pseudowork = 29.327 kT | heat = 99.984 kT | DeltaE = 129.312 timestep = 7.000 fs | nsteps = 128 | pseudowork = 43.123 kT | heat = 103.447 kT | DeltaE = 146.570 timestep = 7.000 fs | nsteps = 256 | pseudowork = 85.471 kT | heat = 90.591 kT | DeltaE = 176.064 timestep = 7.000 fs | nsteps = 512 | pseudowork = 203.203 kT | heat = -54.923 kT | DeltaE = 148.282 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 363.204 kT | heat = -164.938 kT | DeltaE = 198.269 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 761.430 kT | heat = -630.831 kT | DeltaE = 130.603 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1511.715 kT | heat = -1368.695 kT | DeltaE = 143.018 20.178 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 20.313 kT | heat = 13.161 kT | DeltaE = 33.474 timestep = 8.000 fs | nsteps = 2 | pseudowork = 24.977 kT | heat = 84.487 kT | DeltaE = 109.464 timestep = 8.000 fs | nsteps = 4 | pseudowork = 32.031 kT | heat = 90.161 kT | DeltaE = 122.193 timestep = 8.000 fs | nsteps = 8 | pseudowork = 46.471 kT | heat = 102.056 kT | DeltaE = 148.528 timestep = 8.000 fs | nsteps = 16 | pseudowork = 44.730 kT | heat = 79.395 kT | DeltaE = 124.126 timestep = 8.000 fs | nsteps = 32 | pseudowork = 81.526 kT | heat = 163.179 kT | DeltaE = 244.705 timestep = 8.000 fs | nsteps = 64 | pseudowork = 91.462 kT | heat = 29.350 kT | DeltaE = 120.813 timestep = 8.000 fs | nsteps = 128 | pseudowork = 179.752 kT | heat = 67.044 kT | DeltaE = 246.796 timestep = 8.000 fs | nsteps = 256 | pseudowork = 312.504 kT | heat = -158.866 kT | DeltaE = 153.638 timestep = 8.000 fs | nsteps = 512 | pseudowork = 564.277 kT | heat = -386.441 kT | DeltaE = 177.837 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1095.010 kT | heat = -883.346 kT | DeltaE = 211.662 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2066.438 kT | heat = -1782.003 kT | DeltaE = 284.434 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4073.812 kT | heat = -3920.759 kT | DeltaE = 153.048 20.117 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 54.958 kT | heat = 24.867 kT | DeltaE = 79.826 timestep = 9.000 fs | nsteps = 2 | pseudowork = 44.799 kT | heat = 65.538 kT | DeltaE = 110.337 timestep = 9.000 fs | nsteps = 4 | pseudowork = 42.441 kT | heat = 17.942 kT | DeltaE = 60.383 timestep = 9.000 fs | nsteps = 8 | pseudowork = 51.960 kT | heat = 113.232 kT | DeltaE = 165.193 timestep = 9.000 fs | nsteps = 16 | pseudowork = 97.734 kT | heat = 122.216 kT | DeltaE = 219.949 timestep = 9.000 fs | nsteps = 32 | pseudowork = 145.914 kT | heat = 104.448 kT | DeltaE = 250.361 timestep = 9.000 fs | nsteps = 64 | pseudowork = 231.022 kT | heat = -14.132 kT | DeltaE = 216.890 timestep = 9.000 fs | nsteps = 128 | pseudowork = 436.991 kT | heat = -213.111 kT | DeltaE = 223.879 timestep = 9.000 fs | nsteps = 256 | pseudowork = 847.069 kT | heat = -641.343 kT | DeltaE = 205.723 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.374 s 242.819 s elapsed this iteration GHMC sample 33 / 1000 | accepted 9903 / 10000 (99.030 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.017 kT | heat = -2.647 kT | DeltaE = -2.630 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.054 kT | heat = -15.329 kT | DeltaE = -15.274 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.117 kT | heat = -15.118 kT | DeltaE = -15.001 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.254 kT | heat = -10.593 kT | DeltaE = -10.339 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.559 kT | heat = 33.655 kT | DeltaE = 34.214 timestep = 0.500 fs | nsteps = 32 | pseudowork = 1.159 kT | heat = -5.555 kT | DeltaE = -4.395 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.342 kT | heat = -16.120 kT | DeltaE = -14.777 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.595 kT | heat = -14.026 kT | DeltaE = -12.431 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.861 kT | heat = -40.871 kT | DeltaE = -38.010 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.549 kT | heat = 15.276 kT | DeltaE = 19.826 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.200 kT | heat = 46.154 kT | DeltaE = 52.356 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.214 kT | heat = -90.583 kT | DeltaE = -80.368 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 22.255 kT | heat = -92.710 kT | DeltaE = -70.457 20.101 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.082 kT | heat = 9.927 kT | DeltaE = 9.845 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.026 kT | heat = 0.261 kT | DeltaE = 0.235 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.074 kT | heat = -6.166 kT | DeltaE = -6.092 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.138 kT | heat = 53.152 kT | DeltaE = 53.290 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.031 kT | heat = 11.387 kT | DeltaE = 11.417 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.166 kT | heat = -26.812 kT | DeltaE = -26.646 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.637 kT | heat = -47.239 kT | DeltaE = -46.602 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.961 kT | heat = -29.281 kT | DeltaE = -28.321 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.467 kT | heat = 12.039 kT | DeltaE = 12.505 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.069 kT | heat = -35.825 kT | DeltaE = -33.755 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.670 kT | heat = 8.464 kT | DeltaE = 10.135 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.283 kT | heat = 31.675 kT | DeltaE = 33.961 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.983 kT | heat = -21.668 kT | DeltaE = -18.676 20.051 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.065 kT | heat = 10.267 kT | DeltaE = 10.332 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.129 kT | heat = 15.972 kT | DeltaE = 16.101 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.275 kT | heat = 8.493 kT | DeltaE = 8.767 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.444 kT | heat = -4.348 kT | DeltaE = -3.905 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.624 kT | heat = 11.518 kT | DeltaE = 12.142 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.571 kT | heat = 32.216 kT | DeltaE = 32.787 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.522 kT | heat = -20.955 kT | DeltaE = -20.433 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.238 kT | heat = 56.978 kT | DeltaE = 57.215 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.034 kT | heat = -41.592 kT | DeltaE = -41.626 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.010 kT | heat = -50.497 kT | DeltaE = -50.507 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.391 kT | heat = -72.319 kT | DeltaE = -72.708 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.072 kT | heat = -38.976 kT | DeltaE = -39.040 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.969 kT | heat = 45.780 kT | DeltaE = 43.816 20.401 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.124 kT | heat = -19.186 kT | DeltaE = -19.062 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.292 kT | heat = -10.863 kT | DeltaE = -10.571 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.357 kT | heat = -23.231 kT | DeltaE = -22.874 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.276 kT | heat = 40.903 kT | DeltaE = 41.178 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.301 kT | heat = 17.374 kT | DeltaE = 17.676 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.296 kT | heat = 6.684 kT | DeltaE = 6.982 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.382 kT | heat = -28.343 kT | DeltaE = -27.960 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.206 kT | heat = -49.501 kT | DeltaE = -49.295 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.073 kT | heat = 6.068 kT | DeltaE = 6.140 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.645 kT | heat = -28.301 kT | DeltaE = -28.948 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.924 kT | heat = 78.239 kT | DeltaE = 77.315 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.315 kT | heat = -35.414 kT | DeltaE = -37.734 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.382 kT | heat = 13.540 kT | DeltaE = 9.149 20.088 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.320 kT | heat = 25.009 kT | DeltaE = 25.329 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.658 kT | heat = -6.136 kT | DeltaE = -5.478 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.718 kT | heat = -15.468 kT | DeltaE = -14.751 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.443 kT | heat = 13.318 kT | DeltaE = 13.761 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.941 kT | heat = -22.662 kT | DeltaE = -21.720 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.617 kT | heat = 21.972 kT | DeltaE = 22.589 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.546 kT | heat = -8.355 kT | DeltaE = -7.809 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.738 kT | heat = -5.697 kT | DeltaE = -6.435 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.517 kT | heat = -37.985 kT | DeltaE = -38.502 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.504 kT | heat = -41.526 kT | DeltaE = -40.019 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.647 kT | heat = -0.908 kT | DeltaE = 0.741 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.833 kT | heat = -79.101 kT | DeltaE = -77.269 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 3.739 kT | heat = -85.185 kT | DeltaE = -81.452 20.036 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.580 kT | heat = -20.423 kT | DeltaE = -19.843 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.044 kT | heat = -13.634 kT | DeltaE = -12.590 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.409 kT | heat = 27.910 kT | DeltaE = 29.318 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.271 kT | heat = 56.291 kT | DeltaE = 57.561 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.504 kT | heat = -8.497 kT | DeltaE = -6.994 timestep = 3.000 fs | nsteps = 32 | pseudowork = 2.307 kT | heat = 2.246 kT | DeltaE = 4.554 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.803 kT | heat = 21.366 kT | DeltaE = 23.168 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.567 kT | heat = -86.901 kT | DeltaE = -87.468 timestep = 3.000 fs | nsteps = 256 | pseudowork = -1.039 kT | heat = -35.996 kT | DeltaE = -37.037 timestep = 3.000 fs | nsteps = 512 | pseudowork = -2.031 kT | heat = 20.160 kT | DeltaE = 18.124 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.630 kT | heat = -29.157 kT | DeltaE = -27.534 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.802 kT | heat = 28.667 kT | DeltaE = 31.463 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 0.961 kT | heat = 34.158 kT | DeltaE = 35.116 20.403 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 2.314 kT | heat = 13.013 kT | DeltaE = 15.327 timestep = 4.000 fs | nsteps = 2 | pseudowork = 3.231 kT | heat = -21.383 kT | DeltaE = -18.151 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.749 kT | heat = -4.381 kT | DeltaE = -3.632 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.761 kT | heat = -0.646 kT | DeltaE = 0.115 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.890 kT | heat = -34.183 kT | DeltaE = -32.294 timestep = 4.000 fs | nsteps = 32 | pseudowork = 4.350 kT | heat = 25.623 kT | DeltaE = 29.973 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.583 kT | heat = 53.942 kT | DeltaE = 58.526 timestep = 4.000 fs | nsteps = 128 | pseudowork = 7.316 kT | heat = 17.216 kT | DeltaE = 24.532 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.429 kT | heat = -53.911 kT | DeltaE = -51.480 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.650 kT | heat = -48.420 kT | DeltaE = -41.768 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.867 kT | heat = 27.780 kT | DeltaE = 40.648 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 23.773 kT | heat = -3.579 kT | DeltaE = 20.195 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 44.201 kT | heat = -11.118 kT | DeltaE = 33.082 20.104 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.963 kT | heat = 2.167 kT | DeltaE = 5.130 timestep = 5.000 fs | nsteps = 2 | pseudowork = 6.449 kT | heat = 29.682 kT | DeltaE = 36.131 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.363 kT | heat = 36.085 kT | DeltaE = 39.448 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.502 kT | heat = -4.378 kT | DeltaE = 1.123 timestep = 5.000 fs | nsteps = 16 | pseudowork = 6.148 kT | heat = 75.470 kT | DeltaE = 81.618 timestep = 5.000 fs | nsteps = 32 | pseudowork = 8.340 kT | heat = 52.903 kT | DeltaE = 61.243 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.847 kT | heat = -16.994 kT | DeltaE = -11.146 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.536 kT | heat = -19.670 kT | DeltaE = -11.132 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.397 kT | heat = -60.773 kT | DeltaE = -44.374 timestep = 5.000 fs | nsteps = 512 | pseudowork = 28.553 kT | heat = -30.457 kT | DeltaE = -1.900 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 48.758 kT | heat = -36.329 kT | DeltaE = 12.432 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 103.039 kT | heat = -75.138 kT | DeltaE = 27.903 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 199.762 kT | heat = -123.990 kT | DeltaE = 75.773 20.053 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 8.497 kT | heat = -1.896 kT | DeltaE = 6.601 timestep = 6.000 fs | nsteps = 2 | pseudowork = 9.391 kT | heat = 15.686 kT | DeltaE = 25.077 timestep = 6.000 fs | nsteps = 4 | pseudowork = 8.217 kT | heat = 27.682 kT | DeltaE = 35.900 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.932 kT | heat = -6.235 kT | DeltaE = 2.697 timestep = 6.000 fs | nsteps = 16 | pseudowork = 11.557 kT | heat = 27.252 kT | DeltaE = 38.808 timestep = 6.000 fs | nsteps = 32 | pseudowork = 21.313 kT | heat = 46.587 kT | DeltaE = 67.900 timestep = 6.000 fs | nsteps = 64 | pseudowork = 21.802 kT | heat = 31.950 kT | DeltaE = 53.751 timestep = 6.000 fs | nsteps = 128 | pseudowork = 30.725 kT | heat = -9.100 kT | DeltaE = 21.625 timestep = 6.000 fs | nsteps = 256 | pseudowork = 47.439 kT | heat = -31.817 kT | DeltaE = 15.621 timestep = 6.000 fs | nsteps = 512 | pseudowork = 84.464 kT | heat = -30.569 kT | DeltaE = 53.893 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 138.693 kT | heat = -3.297 kT | DeltaE = 135.396 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 302.792 kT | heat = -278.742 kT | DeltaE = 24.053 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 537.929 kT | heat = -450.024 kT | DeltaE = 87.903 20.439 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 20.788 kT | heat = -1.032 kT | DeltaE = 19.756 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.561 kT | heat = 19.524 kT | DeltaE = 32.085 timestep = 7.000 fs | nsteps = 4 | pseudowork = 25.332 kT | heat = 50.628 kT | DeltaE = 75.960 timestep = 7.000 fs | nsteps = 8 | pseudowork = 28.853 kT | heat = 62.299 kT | DeltaE = 91.152 timestep = 7.000 fs | nsteps = 16 | pseudowork = 24.027 kT | heat = 44.285 kT | DeltaE = 68.312 timestep = 7.000 fs | nsteps = 32 | pseudowork = 30.014 kT | heat = 19.516 kT | DeltaE = 49.528 timestep = 7.000 fs | nsteps = 64 | pseudowork = 43.110 kT | heat = 4.154 kT | DeltaE = 47.261 timestep = 7.000 fs | nsteps = 128 | pseudowork = 69.063 kT | heat = 28.697 kT | DeltaE = 97.758 timestep = 7.000 fs | nsteps = 256 | pseudowork = 120.898 kT | heat = -98.028 kT | DeltaE = 22.869 timestep = 7.000 fs | nsteps = 512 | pseudowork = 203.185 kT | heat = -77.733 kT | DeltaE = 125.450 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 404.787 kT | heat = -261.811 kT | DeltaE = 142.972 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 747.689 kT | heat = -715.788 kT | DeltaE = 31.901 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1501.732 kT | heat = -1475.708 kT | DeltaE = 26.030 20.084 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 23.596 kT | heat = -26.026 kT | DeltaE = -2.431 timestep = 8.000 fs | nsteps = 2 | pseudowork = 17.971 kT | heat = 38.708 kT | DeltaE = 56.679 timestep = 8.000 fs | nsteps = 4 | pseudowork = 22.158 kT | heat = 2.344 kT | DeltaE = 24.503 timestep = 8.000 fs | nsteps = 8 | pseudowork = 32.094 kT | heat = 39.462 kT | DeltaE = 71.556 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.162 kT | heat = 32.060 kT | DeltaE = 70.222 timestep = 8.000 fs | nsteps = 32 | pseudowork = 50.644 kT | heat = 8.320 kT | DeltaE = 58.963 timestep = 8.000 fs | nsteps = 64 | pseudowork = 91.534 kT | heat = 23.608 kT | DeltaE = 115.141 timestep = 8.000 fs | nsteps = 128 | pseudowork = 177.558 kT | heat = -38.990 kT | DeltaE = 138.570 timestep = 8.000 fs | nsteps = 256 | pseudowork = 290.830 kT | heat = -219.110 kT | DeltaE = 71.722 timestep = 8.000 fs | nsteps = 512 | pseudowork = 530.805 kT | heat = -383.115 kT | DeltaE = 147.691 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1037.568 kT | heat = -943.454 kT | DeltaE = 94.115 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2033.631 kT | heat = -1962.097 kT | DeltaE = 71.537 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4196.143 kT | heat = -4140.181 kT | DeltaE = 55.960 20.060 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 46.469 kT | heat = 30.567 kT | DeltaE = 77.036 timestep = 9.000 fs | nsteps = 2 | pseudowork = 51.746 kT | heat = 46.138 kT | DeltaE = 97.884 timestep = 9.000 fs | nsteps = 4 | pseudowork = 48.263 kT | heat = 72.149 kT | DeltaE = 120.412 timestep = 9.000 fs | nsteps = 8 | pseudowork = 63.620 kT | heat = 17.223 kT | DeltaE = 80.843 timestep = 9.000 fs | nsteps = 16 | pseudowork = 79.444 kT | heat = 25.474 kT | DeltaE = 104.918 timestep = 9.000 fs | nsteps = 32 | pseudowork = 132.970 kT | heat = -20.015 kT | DeltaE = 112.954 timestep = 9.000 fs | nsteps = 64 | pseudowork = 211.016 kT | heat = -82.506 kT | DeltaE = 128.508 timestep = 9.000 fs | nsteps = 128 | pseudowork = 395.931 kT | heat = -165.438 kT | DeltaE = 230.490 timestep = 9.000 fs | nsteps = 256 | pseudowork = 720.351 kT | heat = -595.722 kT | DeltaE = 124.629 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.334 s 242.404 s elapsed this iteration GHMC sample 34 / 1000 | accepted 9874 / 10000 (98.740 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.027 kT | heat = 2.424 kT | DeltaE = 2.397 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.026 kT | heat = -0.145 kT | DeltaE = -0.171 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.043 kT | heat = 10.691 kT | DeltaE = 10.649 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.074 kT | heat = 14.719 kT | DeltaE = 14.645 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.005 kT | heat = 27.986 kT | DeltaE = 27.981 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.132 kT | heat = 15.776 kT | DeltaE = 15.908 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.375 kT | heat = 12.632 kT | DeltaE = 13.006 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.149 kT | heat = 64.480 kT | DeltaE = 64.627 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.631 kT | heat = 60.137 kT | DeltaE = 60.767 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.539 kT | heat = -122.294 kT | DeltaE = -117.758 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.586 kT | heat = 10.984 kT | DeltaE = 17.565 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 12.035 kT | heat = -25.692 kT | DeltaE = -13.660 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 23.429 kT | heat = 19.583 kT | DeltaE = 43.008 20.065 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.027 kT | heat = 12.434 kT | DeltaE = 12.461 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.008 kT | heat = -0.067 kT | DeltaE = -0.059 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.026 kT | heat = 19.253 kT | DeltaE = 19.228 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.023 kT | heat = 47.692 kT | DeltaE = 47.715 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.039 kT | heat = 43.361 kT | DeltaE = 43.323 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.350 kT | heat = 33.270 kT | DeltaE = 32.921 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.377 kT | heat = 67.427 kT | DeltaE = 67.051 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.530 kT | heat = -4.611 kT | DeltaE = -5.140 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.055 kT | heat = 10.107 kT | DeltaE = 10.052 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.255 kT | heat = 13.405 kT | DeltaE = 12.154 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.650 kT | heat = -20.570 kT | DeltaE = -18.915 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 6.909 kT | heat = -30.119 kT | DeltaE = -23.204 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 10.644 kT | heat = -20.766 kT | DeltaE = -10.114 20.449 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.015 kT | heat = 17.937 kT | DeltaE = 17.952 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.019 kT | heat = 27.606 kT | DeltaE = 27.625 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.010 kT | heat = 53.324 kT | DeltaE = 53.334 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.143 kT | heat = 39.525 kT | DeltaE = 39.382 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.098 kT | heat = 3.127 kT | DeltaE = 3.028 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.061 kT | heat = -48.188 kT | DeltaE = -48.249 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.215 kT | heat = 33.115 kT | DeltaE = 33.331 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.243 kT | heat = 0.363 kT | DeltaE = 0.606 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.448 kT | heat = 27.356 kT | DeltaE = 26.910 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.230 kT | heat = -0.511 kT | DeltaE = -0.736 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.338 kT | heat = -16.407 kT | DeltaE = -17.739 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.275 kT | heat = 24.778 kT | DeltaE = 21.506 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -6.234 kT | heat = -107.877 kT | DeltaE = -114.117 20.077 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.105 kT | heat = 3.725 kT | DeltaE = 3.831 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.221 kT | heat = 29.467 kT | DeltaE = 29.688 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.326 kT | heat = 53.475 kT | DeltaE = 53.801 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.492 kT | heat = 32.931 kT | DeltaE = 33.423 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.087 kT | heat = 35.780 kT | DeltaE = 35.866 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.122 kT | heat = 40.966 kT | DeltaE = 41.088 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.755 kT | heat = 33.248 kT | DeltaE = 32.492 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.405 kT | heat = 9.140 kT | DeltaE = 7.735 timestep = 2.000 fs | nsteps = 256 | pseudowork = -2.183 kT | heat = -68.012 kT | DeltaE = -70.195 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.744 kT | heat = 36.276 kT | DeltaE = 33.531 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -6.198 kT | heat = 15.828 kT | DeltaE = 9.629 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -5.104 kT | heat = 72.016 kT | DeltaE = 66.914 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -8.921 kT | heat = 30.456 kT | DeltaE = 21.536 20.044 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.043 kT | heat = 1.526 kT | DeltaE = 1.568 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.032 kT | heat = 27.716 kT | DeltaE = 27.747 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.109 kT | heat = 26.832 kT | DeltaE = 26.723 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.359 kT | heat = 21.514 kT | DeltaE = 21.873 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.462 kT | heat = 33.757 kT | DeltaE = 34.219 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.540 kT | heat = 39.108 kT | DeltaE = 38.569 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.113 kT | heat = 95.162 kT | DeltaE = 95.276 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.686 kT | heat = -12.991 kT | DeltaE = -12.303 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.760 kT | heat = 46.676 kT | DeltaE = 47.438 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.073 kT | heat = -35.723 kT | DeltaE = -34.651 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.556 kT | heat = 57.789 kT | DeltaE = 59.346 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.181 kT | heat = 35.176 kT | DeltaE = 36.358 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.303 kT | heat = 11.036 kT | DeltaE = 10.737 20.355 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.016 kT | heat = 19.643 kT | DeltaE = 19.659 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.072 kT | heat = 9.808 kT | DeltaE = 9.880 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.265 kT | heat = 38.967 kT | DeltaE = 39.231 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.164 kT | heat = -29.071 kT | DeltaE = -28.908 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.499 kT | heat = -13.927 kT | DeltaE = -14.427 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.884 kT | heat = -0.539 kT | DeltaE = -1.423 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.815 kT | heat = 21.181 kT | DeltaE = 20.365 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.847 kT | heat = 9.508 kT | DeltaE = 8.660 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.090 kT | heat = 50.972 kT | DeltaE = 51.062 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.526 kT | heat = 65.237 kT | DeltaE = 67.763 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.248 kT | heat = 34.256 kT | DeltaE = 38.504 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 3.076 kT | heat = 40.607 kT | DeltaE = 43.685 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 12.364 kT | heat = -6.065 kT | DeltaE = 6.308 20.071 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.431 kT | heat = 47.350 kT | DeltaE = 48.781 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.972 kT | heat = 80.243 kT | DeltaE = 82.215 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.971 kT | heat = 45.937 kT | DeltaE = 47.908 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.808 kT | heat = 53.376 kT | DeltaE = 55.184 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.537 kT | heat = 96.272 kT | DeltaE = 98.809 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.823 kT | heat = 31.408 kT | DeltaE = 34.232 timestep = 4.000 fs | nsteps = 64 | pseudowork = 5.120 kT | heat = 44.389 kT | DeltaE = 49.510 timestep = 4.000 fs | nsteps = 128 | pseudowork = 5.080 kT | heat = 91.518 kT | DeltaE = 96.598 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.688 kT | heat = 76.962 kT | DeltaE = 83.649 timestep = 4.000 fs | nsteps = 512 | pseudowork = 10.526 kT | heat = -27.350 kT | DeltaE = -16.823 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 9.900 kT | heat = 23.552 kT | DeltaE = 33.450 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 16.679 kT | heat = 21.717 kT | DeltaE = 38.387 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 42.377 kT | heat = -13.884 kT | DeltaE = 28.485 20.073 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.679 kT | heat = 9.575 kT | DeltaE = 10.254 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.762 kT | heat = -7.097 kT | DeltaE = -6.335 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.533 kT | heat = 62.371 kT | DeltaE = 63.904 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.711 kT | heat = 61.428 kT | DeltaE = 66.140 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.812 kT | heat = 99.751 kT | DeltaE = 104.564 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.712 kT | heat = 71.767 kT | DeltaE = 74.480 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.183 kT | heat = -15.701 kT | DeltaE = -10.517 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.900 kT | heat = -8.307 kT | DeltaE = -1.405 timestep = 5.000 fs | nsteps = 256 | pseudowork = 7.225 kT | heat = 55.923 kT | DeltaE = 63.149 timestep = 5.000 fs | nsteps = 512 | pseudowork = 15.800 kT | heat = 36.031 kT | DeltaE = 51.833 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 34.686 kT | heat = -84.720 kT | DeltaE = -50.034 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 91.395 kT | heat = -129.000 kT | DeltaE = -37.604 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 179.351 kT | heat = -201.826 kT | DeltaE = -22.471 20.429 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.609 kT | heat = -13.205 kT | DeltaE = -12.596 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.384 kT | heat = -5.786 kT | DeltaE = -0.401 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.273 kT | heat = 35.600 kT | DeltaE = 40.872 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.088 kT | heat = 12.221 kT | DeltaE = 17.309 timestep = 6.000 fs | nsteps = 16 | pseudowork = 13.629 kT | heat = 77.577 kT | DeltaE = 91.206 timestep = 6.000 fs | nsteps = 32 | pseudowork = 14.100 kT | heat = 55.980 kT | DeltaE = 70.079 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.386 kT | heat = 26.098 kT | DeltaE = 39.483 timestep = 6.000 fs | nsteps = 128 | pseudowork = 25.654 kT | heat = 2.551 kT | DeltaE = 28.205 timestep = 6.000 fs | nsteps = 256 | pseudowork = 41.593 kT | heat = -36.964 kT | DeltaE = 4.629 timestep = 6.000 fs | nsteps = 512 | pseudowork = 83.733 kT | heat = -16.011 kT | DeltaE = 67.722 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 146.330 kT | heat = -20.523 kT | DeltaE = 125.805 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 260.463 kT | heat = -160.529 kT | DeltaE = 99.933 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 548.456 kT | heat = -488.189 kT | DeltaE = 60.269 20.074 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.310 kT | heat = 35.101 kT | DeltaE = 44.411 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.900 kT | heat = 44.916 kT | DeltaE = 53.817 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.966 kT | heat = 36.341 kT | DeltaE = 49.307 timestep = 7.000 fs | nsteps = 8 | pseudowork = 20.619 kT | heat = -12.799 kT | DeltaE = 7.820 timestep = 7.000 fs | nsteps = 16 | pseudowork = 22.648 kT | heat = 60.832 kT | DeltaE = 83.480 timestep = 7.000 fs | nsteps = 32 | pseudowork = 38.892 kT | heat = 44.938 kT | DeltaE = 83.830 timestep = 7.000 fs | nsteps = 64 | pseudowork = 47.538 kT | heat = 85.097 kT | DeltaE = 132.633 timestep = 7.000 fs | nsteps = 128 | pseudowork = 62.075 kT | heat = -45.313 kT | DeltaE = 16.761 timestep = 7.000 fs | nsteps = 256 | pseudowork = 114.129 kT | heat = -8.985 kT | DeltaE = 105.143 timestep = 7.000 fs | nsteps = 512 | pseudowork = 213.110 kT | heat = -128.726 kT | DeltaE = 84.383 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 392.189 kT | heat = -313.676 kT | DeltaE = 78.512 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 772.610 kT | heat = -667.968 kT | DeltaE = 104.645 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1462.958 kT | heat = -1367.583 kT | DeltaE = 95.374 20.067 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 17.975 kT | heat = 37.340 kT | DeltaE = 55.315 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.614 kT | heat = 60.004 kT | DeltaE = 80.618 timestep = 8.000 fs | nsteps = 4 | pseudowork = 29.379 kT | heat = 41.570 kT | DeltaE = 70.949 timestep = 8.000 fs | nsteps = 8 | pseudowork = 31.651 kT | heat = 38.284 kT | DeltaE = 69.935 timestep = 8.000 fs | nsteps = 16 | pseudowork = 41.912 kT | heat = -26.314 kT | DeltaE = 15.598 timestep = 8.000 fs | nsteps = 32 | pseudowork = 63.417 kT | heat = 105.099 kT | DeltaE = 168.516 timestep = 8.000 fs | nsteps = 64 | pseudowork = 99.296 kT | heat = 3.455 kT | DeltaE = 102.750 timestep = 8.000 fs | nsteps = 128 | pseudowork = 151.266 kT | heat = -23.098 kT | DeltaE = 128.168 timestep = 8.000 fs | nsteps = 256 | pseudowork = 264.899 kT | heat = -166.454 kT | DeltaE = 98.444 timestep = 8.000 fs | nsteps = 512 | pseudowork = 568.049 kT | heat = -436.800 kT | DeltaE = 131.247 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1061.446 kT | heat = -895.034 kT | DeltaE = 166.408 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2112.163 kT | heat = -1999.787 kT | DeltaE = 112.364 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4083.189 kT | heat = -3926.209 kT | DeltaE = 156.972 20.415 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 50.587 kT | heat = 56.157 kT | DeltaE = 106.744 timestep = 9.000 fs | nsteps = 2 | pseudowork = 36.097 kT | heat = 53.794 kT | DeltaE = 89.891 timestep = 9.000 fs | nsteps = 4 | pseudowork = 51.964 kT | heat = 68.664 kT | DeltaE = 120.628 timestep = 9.000 fs | nsteps = 8 | pseudowork = 67.674 kT | heat = 33.465 kT | DeltaE = 101.139 timestep = 9.000 fs | nsteps = 16 | pseudowork = 86.198 kT | heat = 49.196 kT | DeltaE = 135.394 timestep = 9.000 fs | nsteps = 32 | pseudowork = 134.434 kT | heat = 5.612 kT | DeltaE = 140.046 timestep = 9.000 fs | nsteps = 64 | pseudowork = 216.117 kT | heat = -41.350 kT | DeltaE = 174.768 timestep = 9.000 fs | nsteps = 128 | pseudowork = 362.708 kT | heat = -131.623 kT | DeltaE = 231.085 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.040 s 242.419 s elapsed this iteration GHMC sample 35 / 1000 | accepted 9888 / 10000 (98.880 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.001 kT | heat = 4.976 kT | DeltaE = 4.977 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.034 kT | heat = -1.652 kT | DeltaE = -1.686 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.056 kT | heat = -24.281 kT | DeltaE = -24.337 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.079 kT | heat = -27.642 kT | DeltaE = -27.721 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.183 kT | heat = -12.968 kT | DeltaE = -13.151 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.154 kT | heat = 6.024 kT | DeltaE = 5.870 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.611 kT | heat = -97.423 kT | DeltaE = -96.812 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.498 kT | heat = -83.771 kT | DeltaE = -82.273 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.726 kT | heat = -45.871 kT | DeltaE = -45.145 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.856 kT | heat = -29.630 kT | DeltaE = -27.774 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 2.323 kT | heat = -67.484 kT | DeltaE = -65.160 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.906 kT | heat = -199.931 kT | DeltaE = -189.021 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 25.366 kT | heat = -229.487 kT | DeltaE = -204.117 20.093 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.011 kT | heat = 3.780 kT | DeltaE = 3.769 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.057 kT | heat = -11.035 kT | DeltaE = -11.092 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.064 kT | heat = -20.457 kT | DeltaE = -20.520 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.021 kT | heat = -45.722 kT | DeltaE = -45.742 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.028 kT | heat = -45.185 kT | DeltaE = -45.157 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.191 kT | heat = -34.933 kT | DeltaE = -34.743 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.476 kT | heat = -52.137 kT | DeltaE = -51.661 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.407 kT | heat = -56.517 kT | DeltaE = -56.110 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.592 kT | heat = -52.346 kT | DeltaE = -51.753 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.180 kT | heat = -98.158 kT | DeltaE = -98.337 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.929 kT | heat = -30.888 kT | DeltaE = -28.956 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.930 kT | heat = -74.177 kT | DeltaE = -72.243 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.813 kT | heat = -102.151 kT | DeltaE = -96.325 20.475 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = 10.388 kT | DeltaE = 10.381 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.016 kT | heat = 25.877 kT | DeltaE = 25.894 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.050 kT | heat = 7.371 kT | DeltaE = 7.421 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.228 kT | heat = -11.085 kT | DeltaE = -10.857 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.012 kT | heat = -12.059 kT | DeltaE = -12.047 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.464 kT | heat = -20.085 kT | DeltaE = -20.549 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.308 kT | heat = 2.033 kT | DeltaE = 1.726 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.896 kT | heat = -83.628 kT | DeltaE = -84.525 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.981 kT | heat = -70.894 kT | DeltaE = -71.877 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.842 kT | heat = -80.998 kT | DeltaE = -82.840 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -3.164 kT | heat = -83.450 kT | DeltaE = -86.614 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -5.589 kT | heat = -120.926 kT | DeltaE = -126.517 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -5.428 kT | heat = -112.991 kT | DeltaE = -118.422 20.177 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.011 kT | heat = -10.392 kT | DeltaE = -10.381 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.059 kT | heat = -15.067 kT | DeltaE = -15.126 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.023 kT | heat = -20.870 kT | DeltaE = -20.848 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.014 kT | heat = -18.216 kT | DeltaE = -18.230 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.027 kT | heat = -39.137 kT | DeltaE = -39.109 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.275 kT | heat = -52.603 kT | DeltaE = -52.878 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.140 kT | heat = -23.567 kT | DeltaE = -23.426 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.798 kT | heat = -40.824 kT | DeltaE = -41.621 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.051 kT | heat = -95.314 kT | DeltaE = -96.364 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.003 kT | heat = -113.628 kT | DeltaE = -113.627 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.452 kT | heat = -111.070 kT | DeltaE = -110.614 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.206 kT | heat = -109.917 kT | DeltaE = -112.117 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.805 kT | heat = -145.618 kT | DeltaE = -149.412 20.126 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.154 kT | heat = -2.121 kT | DeltaE = -1.967 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.502 kT | heat = -23.582 kT | DeltaE = -23.080 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.919 kT | heat = -41.363 kT | DeltaE = -40.444 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.214 kT | heat = -61.836 kT | DeltaE = -62.050 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.288 kT | heat = -45.220 kT | DeltaE = -45.508 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.207 kT | heat = -47.095 kT | DeltaE = -46.888 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.193 kT | heat = -69.848 kT | DeltaE = -70.042 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.058 kT | heat = -53.524 kT | DeltaE = -53.467 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.255 kT | heat = -42.093 kT | DeltaE = -42.350 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.274 kT | heat = -101.038 kT | DeltaE = -100.766 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.169 kT | heat = -95.383 kT | DeltaE = -95.213 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.929 kT | heat = -176.998 kT | DeltaE = -176.066 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -3.387 kT | heat = -50.597 kT | DeltaE = -53.988 20.453 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.176 kT | heat = -29.497 kT | DeltaE = -29.321 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.660 kT | heat = -20.866 kT | DeltaE = -20.206 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.106 kT | heat = -31.873 kT | DeltaE = -31.766 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.033 kT | heat = -31.549 kT | DeltaE = -31.516 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.098 kT | heat = -54.087 kT | DeltaE = -53.990 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.005 kT | heat = -58.311 kT | DeltaE = -58.307 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.155 kT | heat = -66.667 kT | DeltaE = -66.823 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.327 kT | heat = -23.878 kT | DeltaE = -24.205 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.073 kT | heat = -123.942 kT | DeltaE = -123.869 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.441 kT | heat = -48.196 kT | DeltaE = -45.754 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.370 kT | heat = -131.130 kT | DeltaE = -128.757 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.951 kT | heat = -160.816 kT | DeltaE = -158.863 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.919 kT | heat = -46.555 kT | DeltaE = -42.624 20.160 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.767 kT | heat = 10.498 kT | DeltaE = 11.266 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.972 kT | heat = -12.613 kT | DeltaE = -10.641 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.055 kT | heat = -22.991 kT | DeltaE = -21.936 timestep = 4.000 fs | nsteps = 8 | pseudowork = 3.333 kT | heat = 32.699 kT | DeltaE = 36.032 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.031 kT | heat = -48.528 kT | DeltaE = -48.497 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.512 kT | heat = 3.951 kT | DeltaE = 5.462 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.725 kT | heat = -15.378 kT | DeltaE = -14.654 timestep = 4.000 fs | nsteps = 128 | pseudowork = -1.403 kT | heat = -69.995 kT | DeltaE = -71.399 timestep = 4.000 fs | nsteps = 256 | pseudowork = -0.208 kT | heat = -90.514 kT | DeltaE = -90.724 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.394 kT | heat = -39.749 kT | DeltaE = -34.355 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 7.701 kT | heat = -70.527 kT | DeltaE = -62.827 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 16.109 kT | heat = -78.051 kT | DeltaE = -61.942 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 55.518 kT | heat = -126.565 kT | DeltaE = -71.044 20.137 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 3.028 kT | heat = -22.369 kT | DeltaE = -19.340 timestep = 5.000 fs | nsteps = 2 | pseudowork = 6.586 kT | heat = 10.590 kT | DeltaE = 17.177 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.029 kT | heat = 23.547 kT | DeltaE = 25.576 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.181 kT | heat = 100.631 kT | DeltaE = 103.813 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.343 kT | heat = 3.154 kT | DeltaE = 7.498 timestep = 5.000 fs | nsteps = 32 | pseudowork = 1.533 kT | heat = -77.145 kT | DeltaE = -75.611 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.106 kT | heat = -13.667 kT | DeltaE = -8.560 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.171 kT | heat = -97.158 kT | DeltaE = -85.986 timestep = 5.000 fs | nsteps = 256 | pseudowork = 18.186 kT | heat = -38.094 kT | DeltaE = -19.908 timestep = 5.000 fs | nsteps = 512 | pseudowork = 23.921 kT | heat = -111.791 kT | DeltaE = -87.871 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 40.833 kT | heat = -204.056 kT | DeltaE = -163.223 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 100.359 kT | heat = -107.797 kT | DeltaE = -7.440 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 169.016 kT | heat = -303.138 kT | DeltaE = -134.120 20.469 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 6.234 kT | heat = 11.113 kT | DeltaE = 17.347 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.113 kT | heat = -25.223 kT | DeltaE = -18.110 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.920 kT | heat = -9.886 kT | DeltaE = -4.966 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.304 kT | heat = -5.756 kT | DeltaE = 0.548 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.323 kT | heat = -68.001 kT | DeltaE = -57.678 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.584 kT | heat = -29.289 kT | DeltaE = -21.706 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.036 kT | heat = -60.727 kT | DeltaE = -47.691 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.086 kT | heat = -4.967 kT | DeltaE = 22.118 timestep = 6.000 fs | nsteps = 256 | pseudowork = 37.753 kT | heat = -86.911 kT | DeltaE = -49.158 timestep = 6.000 fs | nsteps = 512 | pseudowork = 66.321 kT | heat = -106.195 kT | DeltaE = -39.876 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 113.516 kT | heat = -158.531 kT | DeltaE = -45.019 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 217.306 kT | heat = -148.616 kT | DeltaE = 68.682 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 509.096 kT | heat = -585.417 kT | DeltaE = -76.321 20.143 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.368 kT | heat = 11.692 kT | DeltaE = 20.061 timestep = 7.000 fs | nsteps = 2 | pseudowork = 7.621 kT | heat = -14.314 kT | DeltaE = -6.693 timestep = 7.000 fs | nsteps = 4 | pseudowork = 11.722 kT | heat = -28.439 kT | DeltaE = -16.717 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.037 kT | heat = 27.564 kT | DeltaE = 40.602 timestep = 7.000 fs | nsteps = 16 | pseudowork = 14.184 kT | heat = 46.495 kT | DeltaE = 60.679 timestep = 7.000 fs | nsteps = 32 | pseudowork = 17.676 kT | heat = 72.355 kT | DeltaE = 90.031 timestep = 7.000 fs | nsteps = 64 | pseudowork = 23.063 kT | heat = -24.480 kT | DeltaE = -1.417 timestep = 7.000 fs | nsteps = 128 | pseudowork = 41.722 kT | heat = -13.278 kT | DeltaE = 28.443 timestep = 7.000 fs | nsteps = 256 | pseudowork = 84.685 kT | heat = -81.284 kT | DeltaE = 3.399 timestep = 7.000 fs | nsteps = 512 | pseudowork = 154.138 kT | heat = -166.712 kT | DeltaE = -12.574 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 349.173 kT | heat = -318.085 kT | DeltaE = 31.089 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 668.742 kT | heat = -617.233 kT | DeltaE = 51.510 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1434.715 kT | heat = -1383.140 kT | DeltaE = 51.578 20.037 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 35.716 kT | heat = 40.824 kT | DeltaE = 76.540 timestep = 8.000 fs | nsteps = 2 | pseudowork = 22.837 kT | heat = -13.556 kT | DeltaE = 9.282 timestep = 8.000 fs | nsteps = 4 | pseudowork = 21.146 kT | heat = 15.968 kT | DeltaE = 37.114 timestep = 8.000 fs | nsteps = 8 | pseudowork = 27.474 kT | heat = 9.507 kT | DeltaE = 36.981 timestep = 8.000 fs | nsteps = 16 | pseudowork = 36.724 kT | heat = 26.836 kT | DeltaE = 63.560 timestep = 8.000 fs | nsteps = 32 | pseudowork = 51.201 kT | heat = 56.745 kT | DeltaE = 107.948 timestep = 8.000 fs | nsteps = 64 | pseudowork = 92.325 kT | heat = -45.044 kT | DeltaE = 47.282 timestep = 8.000 fs | nsteps = 128 | pseudowork = 161.417 kT | heat = -146.006 kT | DeltaE = 15.412 timestep = 8.000 fs | nsteps = 256 | pseudowork = 310.484 kT | heat = -205.947 kT | DeltaE = 104.538 timestep = 8.000 fs | nsteps = 512 | pseudowork = 583.869 kT | heat = -535.812 kT | DeltaE = 48.061 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1159.338 kT | heat = -1208.959 kT | DeltaE = -49.615 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2128.839 kT | heat = -2125.039 kT | DeltaE = 3.797 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4168.237 kT | heat = -4106.932 kT | DeltaE = 61.305 20.385 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 48.278 kT | heat = 31.609 kT | DeltaE = 79.887 timestep = 9.000 fs | nsteps = 2 | pseudowork = 43.084 kT | heat = 50.960 kT | DeltaE = 94.044 timestep = 9.000 fs | nsteps = 4 | pseudowork = 48.141 kT | heat = 47.117 kT | DeltaE = 95.258 timestep = 9.000 fs | nsteps = 8 | pseudowork = 70.174 kT | heat = 30.217 kT | DeltaE = 100.391 timestep = 9.000 fs | nsteps = 16 | pseudowork = 85.521 kT | heat = 1.603 kT | DeltaE = 87.124 timestep = 9.000 fs | nsteps = 32 | pseudowork = 142.897 kT | heat = -10.910 kT | DeltaE = 131.986 timestep = 9.000 fs | nsteps = 64 | pseudowork = 227.283 kT | heat = -172.209 kT | DeltaE = 55.073 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.020 s 242.927 s elapsed this iteration GHMC sample 36 / 1000 | accepted 9885 / 10000 (98.850 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.031 kT | heat = -2.206 kT | DeltaE = -2.175 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.043 kT | heat = -3.998 kT | DeltaE = -3.955 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.091 kT | heat = -6.729 kT | DeltaE = -6.637 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.173 kT | heat = 1.040 kT | DeltaE = 1.214 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.397 kT | heat = 34.600 kT | DeltaE = 34.998 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.580 kT | heat = 49.282 kT | DeltaE = 49.863 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.784 kT | heat = -15.564 kT | DeltaE = -14.779 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.238 kT | heat = -26.932 kT | DeltaE = -25.693 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.183 kT | heat = -61.097 kT | DeltaE = -58.914 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.577 kT | heat = -18.498 kT | DeltaE = -13.921 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.658 kT | heat = -28.964 kT | DeltaE = -22.305 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.622 kT | heat = -102.162 kT | DeltaE = -92.539 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 17.528 kT | heat = -91.081 kT | DeltaE = -73.547 20.430 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.021 kT | heat = 6.568 kT | DeltaE = 6.589 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.067 kT | heat = 8.785 kT | DeltaE = 8.852 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.113 kT | heat = 20.069 kT | DeltaE = 20.182 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.178 kT | heat = -10.914 kT | DeltaE = -10.736 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.115 kT | heat = 16.756 kT | DeltaE = 16.871 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.094 kT | heat = -52.110 kT | DeltaE = -52.016 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.111 kT | heat = -11.953 kT | DeltaE = -11.841 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.455 kT | heat = -4.551 kT | DeltaE = -4.096 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.523 kT | heat = -51.135 kT | DeltaE = -51.657 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.795 kT | heat = 3.443 kT | DeltaE = 1.649 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.220 kT | heat = -57.667 kT | DeltaE = -57.883 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.553 kT | heat = 12.978 kT | DeltaE = 13.531 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.543 kT | heat = -64.521 kT | DeltaE = -62.985 20.065 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.066 kT | heat = -0.045 kT | DeltaE = 0.021 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.130 kT | heat = -16.072 kT | DeltaE = -15.942 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.252 kT | heat = -8.761 kT | DeltaE = -8.509 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.202 kT | heat = -11.615 kT | DeltaE = -11.413 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.366 kT | heat = -10.460 kT | DeltaE = -10.095 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.618 kT | heat = -21.167 kT | DeltaE = -20.548 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.691 kT | heat = -19.002 kT | DeltaE = -18.310 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.040 kT | heat = -93.711 kT | DeltaE = -93.670 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.607 kT | heat = -84.436 kT | DeltaE = -85.042 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.822 kT | heat = -71.947 kT | DeltaE = -73.767 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.658 kT | heat = -65.200 kT | DeltaE = -67.860 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.952 kT | heat = -75.146 kT | DeltaE = -78.101 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.619 kT | heat = -14.093 kT | DeltaE = -13.467 20.034 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.072 kT | heat = -5.211 kT | DeltaE = -5.138 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.053 kT | heat = 1.755 kT | DeltaE = 1.808 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.259 kT | heat = -38.967 kT | DeltaE = -38.708 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.503 kT | heat = -37.729 kT | DeltaE = -37.226 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.468 kT | heat = -22.965 kT | DeltaE = -22.497 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.485 kT | heat = -23.122 kT | DeltaE = -22.636 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.054 kT | heat = -26.041 kT | DeltaE = -26.094 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.487 kT | heat = -34.007 kT | DeltaE = -33.519 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.340 kT | heat = -11.084 kT | DeltaE = -10.744 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.447 kT | heat = 27.412 kT | DeltaE = 27.856 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.816 kT | heat = 40.108 kT | DeltaE = 40.923 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.631 kT | heat = -31.589 kT | DeltaE = -32.222 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.221 kT | heat = -78.685 kT | DeltaE = -81.911 20.419 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.111 kT | heat = -16.470 kT | DeltaE = -16.358 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.295 kT | heat = -19.927 kT | DeltaE = -19.632 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.575 kT | heat = -50.666 kT | DeltaE = -50.091 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.420 kT | heat = -14.801 kT | DeltaE = -14.381 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.045 kT | heat = -19.704 kT | DeltaE = -19.658 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.222 kT | heat = 4.919 kT | DeltaE = 4.699 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.668 kT | heat = -55.452 kT | DeltaE = -56.120 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.769 kT | heat = -9.902 kT | DeltaE = -10.670 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.905 kT | heat = -49.908 kT | DeltaE = -50.811 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.729 kT | heat = 10.243 kT | DeltaE = 10.975 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -2.175 kT | heat = -4.094 kT | DeltaE = -6.268 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.346 kT | heat = 3.714 kT | DeltaE = 2.369 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.147 kT | heat = -26.996 kT | DeltaE = -26.838 20.065 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.025 kT | heat = 28.273 kT | DeltaE = 28.298 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.095 kT | heat = 31.810 kT | DeltaE = 31.906 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.620 kT | heat = 1.113 kT | DeltaE = 1.733 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.886 kT | heat = -39.079 kT | DeltaE = -39.964 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.092 kT | heat = -54.990 kT | DeltaE = -54.897 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.202 kT | heat = 48.993 kT | DeltaE = 50.196 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.436 kT | heat = -6.762 kT | DeltaE = -6.326 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.186 kT | heat = 9.581 kT | DeltaE = 9.768 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.835 kT | heat = -20.128 kT | DeltaE = -19.293 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.146 kT | heat = -10.824 kT | DeltaE = -10.676 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.457 kT | heat = 16.715 kT | DeltaE = 19.172 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.984 kT | heat = -39.222 kT | DeltaE = -34.240 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 8.251 kT | heat = -0.609 kT | DeltaE = 7.646 20.059 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.307 kT | heat = -5.370 kT | DeltaE = -5.062 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.142 kT | heat = -11.010 kT | DeltaE = -9.867 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.332 kT | heat = 18.096 kT | DeltaE = 18.429 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.417 kT | heat = -0.265 kT | DeltaE = 1.153 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.626 kT | heat = 3.873 kT | DeltaE = 6.499 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.370 kT | heat = 23.729 kT | DeltaE = 25.100 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.888 kT | heat = -60.581 kT | DeltaE = -56.694 timestep = 4.000 fs | nsteps = 128 | pseudowork = 5.463 kT | heat = -47.672 kT | DeltaE = -42.210 timestep = 4.000 fs | nsteps = 256 | pseudowork = 8.953 kT | heat = 9.162 kT | DeltaE = 18.116 timestep = 4.000 fs | nsteps = 512 | pseudowork = 10.988 kT | heat = -83.702 kT | DeltaE = -72.711 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 14.949 kT | heat = -6.755 kT | DeltaE = 8.197 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 18.310 kT | heat = 21.054 kT | DeltaE = 39.368 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 41.007 kT | heat = 37.887 kT | DeltaE = 78.892 20.417 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.981 kT | heat = -32.156 kT | DeltaE = -30.175 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.915 kT | heat = -12.722 kT | DeltaE = -10.806 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.680 kT | heat = 17.638 kT | DeltaE = 22.318 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.759 kT | heat = -10.602 kT | DeltaE = -8.843 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.998 kT | heat = -69.580 kT | DeltaE = -67.582 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.179 kT | heat = 26.234 kT | DeltaE = 31.413 timestep = 5.000 fs | nsteps = 64 | pseudowork = 9.498 kT | heat = 60.864 kT | DeltaE = 70.362 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.015 kT | heat = 54.371 kT | DeltaE = 64.385 timestep = 5.000 fs | nsteps = 256 | pseudowork = 12.291 kT | heat = -43.862 kT | DeltaE = -31.572 timestep = 5.000 fs | nsteps = 512 | pseudowork = 18.628 kT | heat = 12.442 kT | DeltaE = 31.069 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 31.546 kT | heat = -90.954 kT | DeltaE = -59.408 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 76.671 kT | heat = -56.347 kT | DeltaE = 20.324 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 179.864 kT | heat = -228.182 kT | DeltaE = -48.319 20.059 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.226 kT | heat = 9.691 kT | DeltaE = 13.917 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.979 kT | heat = 35.109 kT | DeltaE = 43.089 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.384 kT | heat = 52.099 kT | DeltaE = 59.483 timestep = 6.000 fs | nsteps = 8 | pseudowork = 14.617 kT | heat = 91.630 kT | DeltaE = 106.248 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.554 kT | heat = 63.640 kT | DeltaE = 73.194 timestep = 6.000 fs | nsteps = 32 | pseudowork = 16.405 kT | heat = 43.144 kT | DeltaE = 59.549 timestep = 6.000 fs | nsteps = 64 | pseudowork = 16.814 kT | heat = -77.724 kT | DeltaE = -60.909 timestep = 6.000 fs | nsteps = 128 | pseudowork = 29.852 kT | heat = -8.596 kT | DeltaE = 21.257 timestep = 6.000 fs | nsteps = 256 | pseudowork = 59.748 kT | heat = -28.153 kT | DeltaE = 31.598 timestep = 6.000 fs | nsteps = 512 | pseudowork = 98.842 kT | heat = -39.525 kT | DeltaE = 59.320 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 156.161 kT | heat = -128.694 kT | DeltaE = 27.468 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 301.663 kT | heat = -256.424 kT | DeltaE = 45.237 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 558.876 kT | heat = -469.413 kT | DeltaE = 89.460 20.059 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.438 kT | heat = 16.647 kT | DeltaE = 26.085 timestep = 7.000 fs | nsteps = 2 | pseudowork = 17.276 kT | heat = 22.814 kT | DeltaE = 40.091 timestep = 7.000 fs | nsteps = 4 | pseudowork = 5.934 kT | heat = -33.594 kT | DeltaE = -27.660 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.588 kT | heat = 16.864 kT | DeltaE = 28.452 timestep = 7.000 fs | nsteps = 16 | pseudowork = 25.126 kT | heat = 37.311 kT | DeltaE = 62.437 timestep = 7.000 fs | nsteps = 32 | pseudowork = 17.834 kT | heat = 13.024 kT | DeltaE = 30.857 timestep = 7.000 fs | nsteps = 64 | pseudowork = 30.514 kT | heat = -2.270 kT | DeltaE = 28.244 timestep = 7.000 fs | nsteps = 128 | pseudowork = 58.269 kT | heat = 50.136 kT | DeltaE = 108.403 timestep = 7.000 fs | nsteps = 256 | pseudowork = 106.406 kT | heat = 27.661 kT | DeltaE = 134.064 timestep = 7.000 fs | nsteps = 512 | pseudowork = 223.753 kT | heat = -109.058 kT | DeltaE = 114.693 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 397.280 kT | heat = -310.002 kT | DeltaE = 87.279 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 765.761 kT | heat = -751.584 kT | DeltaE = 14.181 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1563.127 kT | heat = -1476.724 kT | DeltaE = 86.408 20.424 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 26.176 kT | heat = 49.515 kT | DeltaE = 75.691 timestep = 8.000 fs | nsteps = 2 | pseudowork = 17.726 kT | heat = 27.294 kT | DeltaE = 45.021 timestep = 8.000 fs | nsteps = 4 | pseudowork = 19.129 kT | heat = 43.211 kT | DeltaE = 62.340 timestep = 8.000 fs | nsteps = 8 | pseudowork = 28.269 kT | heat = -9.696 kT | DeltaE = 18.574 timestep = 8.000 fs | nsteps = 16 | pseudowork = 55.775 kT | heat = 39.430 kT | DeltaE = 95.205 timestep = 8.000 fs | nsteps = 32 | pseudowork = 80.094 kT | heat = 90.320 kT | DeltaE = 170.414 timestep = 8.000 fs | nsteps = 64 | pseudowork = 111.263 kT | heat = 57.621 kT | DeltaE = 168.883 timestep = 8.000 fs | nsteps = 128 | pseudowork = 200.736 kT | heat = -43.787 kT | DeltaE = 156.950 timestep = 8.000 fs | nsteps = 256 | pseudowork = 347.725 kT | heat = -194.647 kT | DeltaE = 153.080 timestep = 8.000 fs | nsteps = 512 | pseudowork = 600.688 kT | heat = -469.330 kT | DeltaE = 131.362 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1121.486 kT | heat = -1037.100 kT | DeltaE = 84.391 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2100.170 kT | heat = -2036.853 kT | DeltaE = 63.318 timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.052 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 46.729 kT | heat = -0.794 kT | DeltaE = 45.935 timestep = 9.000 fs | nsteps = 2 | pseudowork = 51.172 kT | heat = 7.075 kT | DeltaE = 58.247 timestep = 9.000 fs | nsteps = 4 | pseudowork = 42.117 kT | heat = -17.860 kT | DeltaE = 24.258 timestep = 9.000 fs | nsteps = 8 | pseudowork = 61.257 kT | heat = -33.129 kT | DeltaE = 28.128 timestep = 9.000 fs | nsteps = 16 | pseudowork = 106.257 kT | heat = -22.571 kT | DeltaE = 83.686 timestep = 9.000 fs | nsteps = 32 | pseudowork = 143.297 kT | heat = -19.429 kT | DeltaE = 123.869 timestep = 9.000 fs | nsteps = 64 | pseudowork = 236.410 kT | heat = -157.656 kT | DeltaE = 78.753 timestep = 9.000 fs | nsteps = 128 | pseudowork = 482.985 kT | heat = -298.235 kT | DeltaE = 184.749 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.979 s 242.764 s elapsed this iteration GHMC sample 37 / 1000 | accepted 9868 / 10000 (98.680 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.007 kT | heat = -2.572 kT | DeltaE = -2.565 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.020 kT | heat = 15.344 kT | DeltaE = 15.364 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.055 kT | heat = 11.065 kT | DeltaE = 11.120 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.160 kT | heat = 19.175 kT | DeltaE = 19.335 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.200 kT | heat = -11.116 kT | DeltaE = -10.915 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.342 kT | heat = 17.449 kT | DeltaE = 17.793 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.884 kT | heat = -23.681 kT | DeltaE = -22.796 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.818 kT | heat = 57.726 kT | DeltaE = 59.546 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.308 kT | heat = -29.979 kT | DeltaE = -29.673 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.134 kT | heat = 19.411 kT | DeltaE = 20.545 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.809 kT | heat = -33.395 kT | DeltaE = -29.591 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 13.569 kT | heat = -49.679 kT | DeltaE = -36.116 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.988 kT | heat = -61.849 kT | DeltaE = -36.872 20.096 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.044 kT | heat = 17.507 kT | DeltaE = 17.551 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.078 kT | heat = 13.372 kT | DeltaE = 13.450 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.118 kT | heat = 11.641 kT | DeltaE = 11.760 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.083 kT | heat = 1.255 kT | DeltaE = 1.339 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.064 kT | heat = 26.682 kT | DeltaE = 26.618 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.016 kT | heat = 53.624 kT | DeltaE = 53.641 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.011 kT | heat = -25.187 kT | DeltaE = -25.175 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.403 kT | heat = 36.562 kT | DeltaE = 36.161 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.536 kT | heat = 4.306 kT | DeltaE = 3.772 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.552 kT | heat = -36.136 kT | DeltaE = -35.582 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.634 kT | heat = -82.161 kT | DeltaE = -82.792 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.780 kT | heat = -73.278 kT | DeltaE = -71.497 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.187 kT | heat = 13.059 kT | DeltaE = 18.255 20.144 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.051 kT | heat = -8.852 kT | DeltaE = -8.801 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.104 kT | heat = -21.204 kT | DeltaE = -21.099 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.221 kT | heat = -8.791 kT | DeltaE = -8.570 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.365 kT | heat = 5.737 kT | DeltaE = 6.103 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.084 kT | heat = 25.748 kT | DeltaE = 25.832 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.365 kT | heat = 71.591 kT | DeltaE = 71.957 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.135 kT | heat = -37.274 kT | DeltaE = -37.408 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.008 kT | heat = 83.448 kT | DeltaE = 83.439 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.500 kT | heat = 7.940 kT | DeltaE = 7.443 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.032 kT | heat = -37.704 kT | DeltaE = -37.671 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 2.260 kT | heat = -84.672 kT | DeltaE = -82.411 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.418 kT | heat = -11.053 kT | DeltaE = -10.632 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -4.971 kT | heat = -39.804 kT | DeltaE = -44.770 20.024 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.072 kT | heat = -7.462 kT | DeltaE = -7.390 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.239 kT | heat = -32.781 kT | DeltaE = -32.541 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.569 kT | heat = -22.103 kT | DeltaE = -21.533 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.677 kT | heat = 12.026 kT | DeltaE = 12.703 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.386 kT | heat = -33.751 kT | DeltaE = -33.364 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.150 kT | heat = -5.630 kT | DeltaE = -5.779 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.793 kT | heat = 15.563 kT | DeltaE = 14.770 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.647 kT | heat = 45.729 kT | DeltaE = 45.081 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.216 kT | heat = 26.258 kT | DeltaE = 26.041 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.498 kT | heat = 55.322 kT | DeltaE = 53.823 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.339 kT | heat = -32.596 kT | DeltaE = -32.937 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.171 kT | heat = 6.737 kT | DeltaE = 7.910 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.455 kT | heat = 4.458 kT | DeltaE = 4.002 20.390 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.242 kT | heat = -2.982 kT | DeltaE = -2.740 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.774 kT | heat = 7.001 kT | DeltaE = 7.775 timestep = 2.500 fs | nsteps = 4 | pseudowork = 1.235 kT | heat = 18.514 kT | DeltaE = 19.749 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.013 kT | heat = 22.202 kT | DeltaE = 22.215 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.033 kT | heat = 7.165 kT | DeltaE = 7.199 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.026 kT | heat = 12.107 kT | DeltaE = 12.133 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.151 kT | heat = -54.808 kT | DeltaE = -54.657 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.110 kT | heat = 1.499 kT | DeltaE = 1.388 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.374 kT | heat = -61.044 kT | DeltaE = -60.670 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.580 kT | heat = 42.716 kT | DeltaE = 44.298 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.829 kT | heat = -0.162 kT | DeltaE = 3.669 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.138 kT | heat = -30.318 kT | DeltaE = -30.175 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.002 kT | heat = -38.237 kT | DeltaE = -38.224 20.145 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.434 kT | heat = -14.786 kT | DeltaE = -14.352 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.014 kT | heat = -13.558 kT | DeltaE = -12.543 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.476 kT | heat = -7.692 kT | DeltaE = -6.215 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.338 kT | heat = 16.196 kT | DeltaE = 17.534 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.211 kT | heat = -3.033 kT | DeltaE = -2.822 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.384 kT | heat = 2.524 kT | DeltaE = 3.907 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.813 kT | heat = 29.599 kT | DeltaE = 31.411 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.716 kT | heat = 20.464 kT | DeltaE = 21.180 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.397 kT | heat = 18.628 kT | DeltaE = 19.026 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.836 kT | heat = -14.545 kT | DeltaE = -12.709 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.891 kT | heat = -75.069 kT | DeltaE = -73.174 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 3.521 kT | heat = -62.385 kT | DeltaE = -58.858 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.967 kT | heat = -55.655 kT | DeltaE = -51.685 20.116 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.500 kT | heat = 1.086 kT | DeltaE = 2.587 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.980 kT | heat = 22.872 kT | DeltaE = 25.853 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.483 kT | heat = 5.132 kT | DeltaE = 6.614 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.180 kT | heat = -17.820 kT | DeltaE = -15.640 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.103 kT | heat = 33.027 kT | DeltaE = 34.130 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.133 kT | heat = 19.995 kT | DeltaE = 23.128 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.974 kT | heat = -10.575 kT | DeltaE = -7.600 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.807 kT | heat = 11.307 kT | DeltaE = 14.115 timestep = 4.000 fs | nsteps = 256 | pseudowork = 8.803 kT | heat = 15.833 kT | DeltaE = 24.634 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.610 kT | heat = -86.515 kT | DeltaE = -74.906 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 16.231 kT | heat = -27.005 kT | DeltaE = -10.775 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 26.474 kT | heat = -102.405 kT | DeltaE = -75.929 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 54.784 kT | heat = -24.732 kT | DeltaE = 30.046 20.465 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 3.814 kT | heat = -29.154 kT | DeltaE = -25.339 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.780 kT | heat = 17.260 kT | DeltaE = 21.041 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.875 kT | heat = -3.134 kT | DeltaE = -1.258 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.463 kT | heat = -29.759 kT | DeltaE = -25.295 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.936 kT | heat = 51.454 kT | DeltaE = 56.390 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.806 kT | heat = 0.514 kT | DeltaE = 3.321 timestep = 5.000 fs | nsteps = 64 | pseudowork = 10.588 kT | heat = 85.328 kT | DeltaE = 95.916 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.436 kT | heat = 12.492 kT | DeltaE = 18.928 timestep = 5.000 fs | nsteps = 256 | pseudowork = 2.010 kT | heat = 28.871 kT | DeltaE = 30.881 timestep = 5.000 fs | nsteps = 512 | pseudowork = 15.239 kT | heat = 78.353 kT | DeltaE = 93.593 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 44.600 kT | heat = 24.202 kT | DeltaE = 68.800 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 62.328 kT | heat = -84.430 kT | DeltaE = -22.104 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 148.558 kT | heat = -60.006 kT | DeltaE = 88.551 20.164 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 6.458 kT | heat = -11.116 kT | DeltaE = -4.658 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.991 kT | heat = -18.701 kT | DeltaE = -10.710 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.075 kT | heat = 14.204 kT | DeltaE = 16.280 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.101 kT | heat = 51.760 kT | DeltaE = 61.861 timestep = 6.000 fs | nsteps = 16 | pseudowork = 12.782 kT | heat = 89.266 kT | DeltaE = 102.048 timestep = 6.000 fs | nsteps = 32 | pseudowork = 9.912 kT | heat = 31.912 kT | DeltaE = 41.824 timestep = 6.000 fs | nsteps = 64 | pseudowork = 18.513 kT | heat = 48.499 kT | DeltaE = 67.012 timestep = 6.000 fs | nsteps = 128 | pseudowork = 25.395 kT | heat = -4.839 kT | DeltaE = 20.555 timestep = 6.000 fs | nsteps = 256 | pseudowork = 48.240 kT | heat = 6.998 kT | DeltaE = 55.238 timestep = 6.000 fs | nsteps = 512 | pseudowork = 74.693 kT | heat = -74.993 kT | DeltaE = -0.300 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 134.718 kT | heat = -113.494 kT | DeltaE = 21.227 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 262.916 kT | heat = -247.788 kT | DeltaE = 15.132 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 502.875 kT | heat = -414.570 kT | DeltaE = 88.315 20.111 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 15.547 kT | heat = -9.765 kT | DeltaE = 5.783 timestep = 7.000 fs | nsteps = 2 | pseudowork = 13.265 kT | heat = 35.247 kT | DeltaE = 48.512 timestep = 7.000 fs | nsteps = 4 | pseudowork = 15.457 kT | heat = 88.837 kT | DeltaE = 104.294 timestep = 7.000 fs | nsteps = 8 | pseudowork = 20.615 kT | heat = 47.743 kT | DeltaE = 68.358 timestep = 7.000 fs | nsteps = 16 | pseudowork = 21.482 kT | heat = 32.404 kT | DeltaE = 53.886 timestep = 7.000 fs | nsteps = 32 | pseudowork = 27.226 kT | heat = 118.129 kT | DeltaE = 145.355 timestep = 7.000 fs | nsteps = 64 | pseudowork = 44.159 kT | heat = 74.524 kT | DeltaE = 118.681 timestep = 7.000 fs | nsteps = 128 | pseudowork = 44.996 kT | heat = 6.374 kT | DeltaE = 51.370 timestep = 7.000 fs | nsteps = 256 | pseudowork = 89.368 kT | heat = -47.318 kT | DeltaE = 42.049 timestep = 7.000 fs | nsteps = 512 | pseudowork = 180.634 kT | heat = -171.596 kT | DeltaE = 9.039 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 364.830 kT | heat = -346.576 kT | DeltaE = 18.252 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 719.562 kT | heat = -663.909 kT | DeltaE = 55.649 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1488.103 kT | heat = -1372.599 kT | DeltaE = 115.500 20.474 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 29.731 kT | heat = -12.333 kT | DeltaE = 17.397 timestep = 8.000 fs | nsteps = 2 | pseudowork = 27.497 kT | heat = -18.285 kT | DeltaE = 9.212 timestep = 8.000 fs | nsteps = 4 | pseudowork = 43.915 kT | heat = 81.645 kT | DeltaE = 125.560 timestep = 8.000 fs | nsteps = 8 | pseudowork = 38.700 kT | heat = 50.983 kT | DeltaE = 89.684 timestep = 8.000 fs | nsteps = 16 | pseudowork = 42.401 kT | heat = 12.986 kT | DeltaE = 55.387 timestep = 8.000 fs | nsteps = 32 | pseudowork = 51.817 kT | heat = 22.640 kT | DeltaE = 74.458 timestep = 8.000 fs | nsteps = 64 | pseudowork = 93.861 kT | heat = -19.518 kT | DeltaE = 74.342 timestep = 8.000 fs | nsteps = 128 | pseudowork = 151.503 kT | heat = -93.481 kT | DeltaE = 58.022 timestep = 8.000 fs | nsteps = 256 | pseudowork = 301.080 kT | heat = -235.831 kT | DeltaE = 65.249 timestep = 8.000 fs | nsteps = 512 | pseudowork = 539.491 kT | heat = -468.260 kT | DeltaE = 71.233 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1007.883 kT | heat = -884.475 kT | DeltaE = 123.409 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2065.290 kT | heat = -2000.934 kT | DeltaE = 64.357 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4107.539 kT | heat = -4010.750 kT | DeltaE = 96.786 20.112 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 47.275 kT | heat = 15.237 kT | DeltaE = 62.513 timestep = 9.000 fs | nsteps = 2 | pseudowork = 43.408 kT | heat = 99.063 kT | DeltaE = 142.472 timestep = 9.000 fs | nsteps = 4 | pseudowork = 40.058 kT | heat = 66.286 kT | DeltaE = 106.345 timestep = 9.000 fs | nsteps = 8 | pseudowork = 63.877 kT | heat = 107.758 kT | DeltaE = 171.636 timestep = 9.000 fs | nsteps = 16 | pseudowork = 105.903 kT | heat = 19.706 kT | DeltaE = 125.610 timestep = 9.000 fs | nsteps = 32 | pseudowork = 149.554 kT | heat = 25.817 kT | DeltaE = 175.372 timestep = 9.000 fs | nsteps = 64 | pseudowork = 211.784 kT | heat = -87.030 kT | DeltaE = 124.755 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.925 s 242.870 s elapsed this iteration GHMC sample 38 / 1000 | accepted 9895 / 10000 (98.950 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.013 kT | heat = 11.642 kT | DeltaE = 11.654 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.055 kT | heat = 10.537 kT | DeltaE = 10.592 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.055 kT | heat = 13.430 kT | DeltaE = 13.486 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.069 kT | heat = -17.667 kT | DeltaE = -17.598 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.096 kT | heat = 9.399 kT | DeltaE = 9.495 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.146 kT | heat = 63.064 kT | DeltaE = 63.210 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.249 kT | heat = 80.392 kT | DeltaE = 80.143 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.267 kT | heat = 58.146 kT | DeltaE = 58.413 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.082 kT | heat = 56.725 kT | DeltaE = 56.808 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.166 kT | heat = 3.323 kT | DeltaE = 5.490 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.368 kT | heat = -54.453 kT | DeltaE = -50.082 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.564 kT | heat = -33.886 kT | DeltaE = -22.320 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 25.388 kT | heat = -1.840 kT | DeltaE = 23.551 20.095 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.003 kT | heat = -1.336 kT | DeltaE = -1.333 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.020 kT | heat = 8.046 kT | DeltaE = 8.066 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.016 kT | heat = 20.216 kT | DeltaE = 20.231 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.051 kT | heat = 18.566 kT | DeltaE = 18.617 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.083 kT | heat = 25.218 kT | DeltaE = 25.301 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.020 kT | heat = 19.997 kT | DeltaE = 20.017 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.455 kT | heat = -42.116 kT | DeltaE = -42.570 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.153 kT | heat = -8.158 kT | DeltaE = -8.312 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.892 kT | heat = 33.339 kT | DeltaE = 32.447 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.421 kT | heat = 32.338 kT | DeltaE = 30.916 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.865 kT | heat = 14.004 kT | DeltaE = 13.134 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.738 kT | heat = -25.603 kT | DeltaE = -23.868 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -0.040 kT | heat = 32.457 kT | DeltaE = 32.420 20.055 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.016 kT | heat = 1.824 kT | DeltaE = 1.807 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.006 kT | heat = 9.426 kT | DeltaE = 9.420 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.035 kT | heat = 14.771 kT | DeltaE = 14.806 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.120 kT | heat = 14.389 kT | DeltaE = 14.509 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.231 kT | heat = 12.590 kT | DeltaE = 12.359 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.044 kT | heat = -24.179 kT | DeltaE = -24.134 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.559 kT | heat = 59.525 kT | DeltaE = 60.084 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.018 kT | heat = 76.979 kT | DeltaE = 76.999 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.288 kT | heat = 51.449 kT | DeltaE = 51.737 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.040 kT | heat = 19.980 kT | DeltaE = 20.018 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.693 kT | heat = -22.473 kT | DeltaE = -23.166 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.056 kT | heat = 81.739 kT | DeltaE = 79.686 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.545 kT | heat = 9.467 kT | DeltaE = 5.924 20.432 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.020 kT | heat = 9.170 kT | DeltaE = 9.149 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.102 kT | heat = 19.288 kT | DeltaE = 19.390 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.267 kT | heat = 16.413 kT | DeltaE = 16.680 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.116 kT | heat = 10.139 kT | DeltaE = 10.022 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.243 kT | heat = -0.902 kT | DeltaE = -1.145 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.023 kT | heat = 40.330 kT | DeltaE = 40.353 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.734 kT | heat = 0.222 kT | DeltaE = 0.956 timestep = 2.000 fs | nsteps = 128 | pseudowork = 1.144 kT | heat = 8.326 kT | DeltaE = 9.470 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.176 kT | heat = 27.829 kT | DeltaE = 29.006 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.634 kT | heat = 5.669 kT | DeltaE = 7.304 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 2.533 kT | heat = 36.955 kT | DeltaE = 39.486 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.531 kT | heat = -6.621 kT | DeltaE = -8.149 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.879 kT | heat = 22.453 kT | DeltaE = 19.578 20.057 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.001 kT | heat = 13.705 kT | DeltaE = 13.704 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.084 kT | heat = 38.013 kT | DeltaE = 38.098 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.496 kT | heat = 62.369 kT | DeltaE = 62.866 timestep = 2.500 fs | nsteps = 8 | pseudowork = 1.193 kT | heat = 86.884 kT | DeltaE = 88.078 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.836 kT | heat = 59.017 kT | DeltaE = 59.854 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.494 kT | heat = 23.219 kT | DeltaE = 23.713 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.102 kT | heat = 132.565 kT | DeltaE = 132.462 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.889 kT | heat = 38.858 kT | DeltaE = 37.969 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.621 kT | heat = -20.219 kT | DeltaE = -20.841 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.145 kT | heat = 37.061 kT | DeltaE = 34.914 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -3.495 kT | heat = 2.738 kT | DeltaE = -0.764 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -4.077 kT | heat = 86.276 kT | DeltaE = 82.182 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -1.495 kT | heat = 29.635 kT | DeltaE = 28.118 20.068 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.029 kT | heat = -0.837 kT | DeltaE = -0.808 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.089 kT | heat = 7.530 kT | DeltaE = 7.441 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.398 kT | heat = 34.348 kT | DeltaE = 33.949 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.730 kT | heat = 78.341 kT | DeltaE = 79.071 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.545 kT | heat = 46.759 kT | DeltaE = 46.215 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.459 kT | heat = -7.261 kT | DeltaE = -7.720 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.514 kT | heat = 44.998 kT | DeltaE = 45.512 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.692 kT | heat = 74.055 kT | DeltaE = 75.747 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.887 kT | heat = 73.770 kT | DeltaE = 75.658 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.681 kT | heat = 21.748 kT | DeltaE = 24.429 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 7.295 kT | heat = 43.239 kT | DeltaE = 50.534 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 9.050 kT | heat = 5.470 kT | DeltaE = 14.515 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 13.158 kT | heat = -38.064 kT | DeltaE = -24.913 20.430 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.033 kT | heat = 9.721 kT | DeltaE = 9.688 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.249 kT | heat = -7.074 kT | DeltaE = -5.825 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.314 kT | heat = 19.430 kT | DeltaE = 19.744 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.332 kT | heat = 52.442 kT | DeltaE = 53.774 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.561 kT | heat = 45.818 kT | DeltaE = 46.379 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.597 kT | heat = 131.025 kT | DeltaE = 133.622 timestep = 4.000 fs | nsteps = 64 | pseudowork = -1.032 kT | heat = 88.731 kT | DeltaE = 87.700 timestep = 4.000 fs | nsteps = 128 | pseudowork = -3.452 kT | heat = 48.624 kT | DeltaE = 45.172 timestep = 4.000 fs | nsteps = 256 | pseudowork = -5.217 kT | heat = 62.793 kT | DeltaE = 57.576 timestep = 4.000 fs | nsteps = 512 | pseudowork = -5.381 kT | heat = 45.713 kT | DeltaE = 40.334 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 0.560 kT | heat = 28.588 kT | DeltaE = 29.151 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 15.446 kT | heat = 70.752 kT | DeltaE = 86.207 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 52.554 kT | heat = 3.916 kT | DeltaE = 56.486 20.078 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.720 kT | heat = 16.861 kT | DeltaE = 18.580 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.697 kT | heat = 33.859 kT | DeltaE = 38.554 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.363 kT | heat = 5.906 kT | DeltaE = 8.270 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.612 kT | heat = 55.380 kT | DeltaE = 54.768 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.018 kT | heat = 50.121 kT | DeltaE = 50.140 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.576 kT | heat = 130.476 kT | DeltaE = 135.053 timestep = 5.000 fs | nsteps = 64 | pseudowork = 1.342 kT | heat = 15.667 kT | DeltaE = 17.008 timestep = 5.000 fs | nsteps = 128 | pseudowork = 5.718 kT | heat = 9.210 kT | DeltaE = 14.927 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.964 kT | heat = 49.447 kT | DeltaE = 66.409 timestep = 5.000 fs | nsteps = 512 | pseudowork = 27.539 kT | heat = 1.739 kT | DeltaE = 29.276 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 49.085 kT | heat = 14.473 kT | DeltaE = 63.552 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 109.433 kT | heat = 27.491 kT | DeltaE = 136.915 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 210.785 kT | heat = -153.923 kT | DeltaE = 56.851 20.057 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.693 kT | heat = 35.377 kT | DeltaE = 40.070 timestep = 6.000 fs | nsteps = 2 | pseudowork = 9.348 kT | heat = 95.163 kT | DeltaE = 104.511 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.228 kT | heat = 44.310 kT | DeltaE = 50.537 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.781 kT | heat = 68.016 kT | DeltaE = 75.797 timestep = 6.000 fs | nsteps = 16 | pseudowork = 7.143 kT | heat = 85.628 kT | DeltaE = 92.771 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.456 kT | heat = 81.457 kT | DeltaE = 91.913 timestep = 6.000 fs | nsteps = 64 | pseudowork = 5.677 kT | heat = 35.770 kT | DeltaE = 41.446 timestep = 6.000 fs | nsteps = 128 | pseudowork = 17.738 kT | heat = 54.865 kT | DeltaE = 72.603 timestep = 6.000 fs | nsteps = 256 | pseudowork = 33.599 kT | heat = 70.340 kT | DeltaE = 103.939 timestep = 6.000 fs | nsteps = 512 | pseudowork = 64.664 kT | heat = 21.617 kT | DeltaE = 86.281 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 118.238 kT | heat = -27.563 kT | DeltaE = 90.677 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 303.424 kT | heat = -239.064 kT | DeltaE = 64.364 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 558.287 kT | heat = -454.992 kT | DeltaE = 103.292 20.435 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 7.995 kT | heat = 6.273 kT | DeltaE = 14.269 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.422 kT | heat = 76.384 kT | DeltaE = 88.806 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.810 kT | heat = 82.890 kT | DeltaE = 96.700 timestep = 7.000 fs | nsteps = 8 | pseudowork = 20.624 kT | heat = 168.059 kT | DeltaE = 188.683 timestep = 7.000 fs | nsteps = 16 | pseudowork = 17.302 kT | heat = 27.025 kT | DeltaE = 44.326 timestep = 7.000 fs | nsteps = 32 | pseudowork = 26.908 kT | heat = 86.444 kT | DeltaE = 113.351 timestep = 7.000 fs | nsteps = 64 | pseudowork = 41.002 kT | heat = 92.556 kT | DeltaE = 133.558 timestep = 7.000 fs | nsteps = 128 | pseudowork = 68.002 kT | heat = 85.572 kT | DeltaE = 153.575 timestep = 7.000 fs | nsteps = 256 | pseudowork = 114.667 kT | heat = 73.655 kT | DeltaE = 188.324 timestep = 7.000 fs | nsteps = 512 | pseudowork = 180.759 kT | heat = -60.359 kT | DeltaE = 120.404 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 363.201 kT | heat = -331.168 kT | DeltaE = 32.037 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 747.031 kT | heat = -634.845 kT | DeltaE = 112.192 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1456.468 kT | heat = -1389.429 kT | DeltaE = 67.041 20.082 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 28.095 kT | heat = 55.642 kT | DeltaE = 83.736 timestep = 8.000 fs | nsteps = 2 | pseudowork = 15.307 kT | heat = 80.442 kT | DeltaE = 95.749 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.628 kT | heat = 116.101 kT | DeltaE = 139.728 timestep = 8.000 fs | nsteps = 8 | pseudowork = 44.046 kT | heat = 135.801 kT | DeltaE = 179.847 timestep = 8.000 fs | nsteps = 16 | pseudowork = 50.317 kT | heat = 96.942 kT | DeltaE = 147.258 timestep = 8.000 fs | nsteps = 32 | pseudowork = 81.343 kT | heat = 99.996 kT | DeltaE = 181.339 timestep = 8.000 fs | nsteps = 64 | pseudowork = 110.255 kT | heat = 38.530 kT | DeltaE = 148.785 timestep = 8.000 fs | nsteps = 128 | pseudowork = 167.551 kT | heat = -61.938 kT | DeltaE = 105.612 timestep = 8.000 fs | nsteps = 256 | pseudowork = 325.766 kT | heat = -157.619 kT | DeltaE = 168.146 timestep = 8.000 fs | nsteps = 512 | pseudowork = 573.631 kT | heat = -436.784 kT | DeltaE = 136.846 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1106.711 kT | heat = -929.901 kT | DeltaE = 176.810 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2070.004 kT | heat = -1921.674 kT | DeltaE = 148.335 timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.082 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 57.799 kT | heat = 61.706 kT | DeltaE = 119.505 timestep = 9.000 fs | nsteps = 2 | pseudowork = 54.978 kT | heat = 105.967 kT | DeltaE = 160.945 timestep = 9.000 fs | nsteps = 4 | pseudowork = 52.164 kT | heat = 105.612 kT | DeltaE = 157.776 timestep = 9.000 fs | nsteps = 8 | pseudowork = 79.485 kT | heat = 89.568 kT | DeltaE = 169.053 timestep = 9.000 fs | nsteps = 16 | pseudowork = 104.442 kT | heat = 122.794 kT | DeltaE = 227.237 timestep = 9.000 fs | nsteps = 32 | pseudowork = 141.603 kT | heat = 51.302 kT | DeltaE = 192.905 timestep = 9.000 fs | nsteps = 64 | pseudowork = 229.509 kT | heat = -73.261 kT | DeltaE = 156.248 timestep = 9.000 fs | nsteps = 128 | pseudowork = 415.307 kT | heat = -268.298 kT | DeltaE = 147.008 timestep = 9.000 fs | nsteps = 256 | pseudowork = 816.995 kT | heat = -625.279 kT | DeltaE = 191.716 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1540.914 kT | heat = -1390.001 kT | DeltaE = 150.916 timestep = 9.000 fs | nsteps = 1024 | pseudowork = 3050.862 kT | heat = -2807.137 kT | DeltaE = 243.727 timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.385 s 242.515 s elapsed this iteration GHMC sample 39 / 1000 | accepted 9888 / 10000 (98.880 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.047 kT | heat = 12.570 kT | DeltaE = 12.617 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.097 kT | heat = 8.286 kT | DeltaE = 8.384 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.204 kT | heat = 4.159 kT | DeltaE = 4.364 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.402 kT | heat = -2.297 kT | DeltaE = -1.895 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.472 kT | heat = -32.520 kT | DeltaE = -32.047 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.407 kT | heat = -20.795 kT | DeltaE = -20.388 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.258 kT | heat = -28.481 kT | DeltaE = -27.223 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.365 kT | heat = -56.459 kT | DeltaE = -55.095 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.020 kT | heat = -72.398 kT | DeltaE = -70.379 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.941 kT | heat = -69.388 kT | DeltaE = -67.448 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.439 kT | heat = -142.732 kT | DeltaE = -135.290 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.701 kT | heat = -69.576 kT | DeltaE = -58.876 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 22.881 kT | heat = -47.178 kT | DeltaE = -24.291 20.118 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.045 kT | heat = 13.645 kT | DeltaE = 13.690 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.060 kT | heat = -8.173 kT | DeltaE = -8.112 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.193 kT | heat = -7.814 kT | DeltaE = -7.620 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.329 kT | heat = -8.068 kT | DeltaE = -7.739 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.128 kT | heat = -36.193 kT | DeltaE = -36.063 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.144 kT | heat = -112.583 kT | DeltaE = -112.726 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.262 kT | heat = -41.722 kT | DeltaE = -41.982 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.531 kT | heat = -23.809 kT | DeltaE = -24.338 timestep = 1.000 fs | nsteps = 256 | pseudowork = -2.436 kT | heat = -39.276 kT | DeltaE = -41.710 timestep = 1.000 fs | nsteps = 512 | pseudowork = -3.370 kT | heat = -50.877 kT | DeltaE = -54.246 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -4.156 kT | heat = -106.619 kT | DeltaE = -110.780 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -4.105 kT | heat = -67.107 kT | DeltaE = -71.214 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -2.497 kT | heat = -31.970 kT | DeltaE = -34.484 20.078 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.016 kT | heat = 2.082 kT | DeltaE = 2.067 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.042 kT | heat = 7.108 kT | DeltaE = 7.150 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.169 kT | heat = -15.646 kT | DeltaE = -15.476 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.216 kT | heat = -29.004 kT | DeltaE = -28.788 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.149 kT | heat = -29.430 kT | DeltaE = -29.578 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.232 kT | heat = -33.256 kT | DeltaE = -33.024 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.470 kT | heat = -95.236 kT | DeltaE = -94.766 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.222 kT | heat = -21.495 kT | DeltaE = -20.273 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.710 kT | heat = -19.822 kT | DeltaE = -19.112 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.003 kT | heat = -63.209 kT | DeltaE = -63.205 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.706 kT | heat = -123.992 kT | DeltaE = -123.285 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 3.297 kT | heat = -28.423 kT | DeltaE = -25.126 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 1.042 kT | heat = -68.979 kT | DeltaE = -67.934 20.433 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.058 kT | heat = 7.109 kT | DeltaE = 7.052 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.008 kT | heat = -17.383 kT | DeltaE = -17.375 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.433 kT | heat = -16.313 kT | DeltaE = -15.880 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.268 kT | heat = -20.955 kT | DeltaE = -20.687 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.412 kT | heat = -55.356 kT | DeltaE = -54.944 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.415 kT | heat = -64.553 kT | DeltaE = -64.138 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.574 kT | heat = -27.516 kT | DeltaE = -26.941 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.652 kT | heat = -84.393 kT | DeltaE = -83.739 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.771 kT | heat = -118.146 kT | DeltaE = -118.915 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.845 kT | heat = -32.242 kT | DeltaE = -34.084 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -4.537 kT | heat = -99.827 kT | DeltaE = -104.363 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -5.791 kT | heat = -106.302 kT | DeltaE = -112.082 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -6.477 kT | heat = -88.198 kT | DeltaE = -94.674 20.119 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.055 kT | heat = -16.745 kT | DeltaE = -16.800 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.255 kT | heat = -35.758 kT | DeltaE = -35.503 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.790 kT | heat = -8.864 kT | DeltaE = -8.074 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.004 kT | heat = -41.992 kT | DeltaE = -41.988 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.419 kT | heat = -45.211 kT | DeltaE = -44.791 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.602 kT | heat = -8.873 kT | DeltaE = -8.270 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.604 kT | heat = -72.182 kT | DeltaE = -71.577 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.576 kT | heat = -69.871 kT | DeltaE = -70.447 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.881 kT | heat = -2.409 kT | DeltaE = -3.291 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.701 kT | heat = -75.960 kT | DeltaE = -77.662 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.659 kT | heat = 31.448 kT | DeltaE = 29.789 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.058 kT | heat = -19.094 kT | DeltaE = -20.155 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -3.087 kT | heat = -71.469 kT | DeltaE = -74.555 20.062 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.034 kT | heat = -4.856 kT | DeltaE = -4.822 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.309 kT | heat = -33.502 kT | DeltaE = -33.192 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.289 kT | heat = -29.755 kT | DeltaE = -29.466 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.125 kT | heat = -70.507 kT | DeltaE = -70.382 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.478 kT | heat = -105.478 kT | DeltaE = -105.955 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.195 kT | heat = -99.035 kT | DeltaE = -97.839 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.122 kT | heat = -9.559 kT | DeltaE = -8.437 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.809 kT | heat = -64.436 kT | DeltaE = -65.245 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.487 kT | heat = -74.833 kT | DeltaE = -75.321 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.748 kT | heat = -70.861 kT | DeltaE = -72.611 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -1.239 kT | heat = -83.427 kT | DeltaE = -84.666 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -0.662 kT | heat = -112.177 kT | DeltaE = -112.842 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 4.171 kT | heat = -73.456 kT | DeltaE = -69.286 20.444 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.241 kT | heat = -3.726 kT | DeltaE = -3.485 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.943 kT | heat = -4.437 kT | DeltaE = -2.493 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.473 kT | heat = -39.179 kT | DeltaE = -36.706 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.131 kT | heat = -59.248 kT | DeltaE = -58.116 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.352 kT | heat = -74.261 kT | DeltaE = -73.908 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.003 kT | heat = -43.463 kT | DeltaE = -43.464 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.655 kT | heat = -41.736 kT | DeltaE = -40.080 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.588 kT | heat = 8.282 kT | DeltaE = 10.874 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.354 kT | heat = -40.690 kT | DeltaE = -36.333 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.639 kT | heat = -75.911 kT | DeltaE = -71.269 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.068 kT | heat = -117.586 kT | DeltaE = -107.516 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 20.006 kT | heat = -62.910 kT | DeltaE = -42.902 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 42.526 kT | heat = -112.005 kT | DeltaE = -69.478 20.132 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.675 kT | heat = -15.187 kT | DeltaE = -12.512 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.497 kT | heat = -7.845 kT | DeltaE = -2.348 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.302 kT | heat = -11.610 kT | DeltaE = -11.308 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.144 kT | heat = -33.302 kT | DeltaE = -30.158 timestep = 5.000 fs | nsteps = 16 | pseudowork = -0.915 kT | heat = -75.266 kT | DeltaE = -76.181 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.986 kT | heat = -19.367 kT | DeltaE = -16.380 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.745 kT | heat = 32.213 kT | DeltaE = 40.959 timestep = 5.000 fs | nsteps = 128 | pseudowork = 2.815 kT | heat = -70.630 kT | DeltaE = -67.814 timestep = 5.000 fs | nsteps = 256 | pseudowork = 11.385 kT | heat = -80.631 kT | DeltaE = -69.244 timestep = 5.000 fs | nsteps = 512 | pseudowork = 24.038 kT | heat = -6.769 kT | DeltaE = 17.271 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 48.235 kT | heat = -47.902 kT | DeltaE = 0.338 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 86.306 kT | heat = -158.702 kT | DeltaE = -72.395 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 169.369 kT | heat = -209.717 kT | DeltaE = -40.348 20.076 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.725 kT | heat = -27.087 kT | DeltaE = -26.361 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.597 kT | heat = 4.280 kT | DeltaE = 8.877 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.733 kT | heat = -4.584 kT | DeltaE = -0.851 timestep = 6.000 fs | nsteps = 8 | pseudowork = 13.322 kT | heat = 10.310 kT | DeltaE = 23.632 timestep = 6.000 fs | nsteps = 16 | pseudowork = 3.008 kT | heat = -56.971 kT | DeltaE = -53.964 timestep = 6.000 fs | nsteps = 32 | pseudowork = 1.636 kT | heat = 47.633 kT | DeltaE = 49.269 timestep = 6.000 fs | nsteps = 64 | pseudowork = 8.440 kT | heat = -47.393 kT | DeltaE = -38.953 timestep = 6.000 fs | nsteps = 128 | pseudowork = 17.976 kT | heat = -19.113 kT | DeltaE = -1.139 timestep = 6.000 fs | nsteps = 256 | pseudowork = 30.879 kT | heat = -152.212 kT | DeltaE = -121.335 timestep = 6.000 fs | nsteps = 512 | pseudowork = 65.569 kT | heat = -57.806 kT | DeltaE = 7.764 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 143.787 kT | heat = -37.044 kT | DeltaE = 106.746 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 281.500 kT | heat = -258.392 kT | DeltaE = 23.114 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 553.197 kT | heat = -651.256 kT | DeltaE = -98.054 20.428 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 12.255 kT | heat = -16.295 kT | DeltaE = -4.040 timestep = 7.000 fs | nsteps = 2 | pseudowork = 10.873 kT | heat = -30.902 kT | DeltaE = -20.029 timestep = 7.000 fs | nsteps = 4 | pseudowork = 4.828 kT | heat = -0.053 kT | DeltaE = 4.775 timestep = 7.000 fs | nsteps = 8 | pseudowork = 20.944 kT | heat = 13.251 kT | DeltaE = 34.195 timestep = 7.000 fs | nsteps = 16 | pseudowork = 17.720 kT | heat = 29.794 kT | DeltaE = 47.514 timestep = 7.000 fs | nsteps = 32 | pseudowork = 22.065 kT | heat = -58.056 kT | DeltaE = -35.990 timestep = 7.000 fs | nsteps = 64 | pseudowork = 37.267 kT | heat = -8.500 kT | DeltaE = 28.767 timestep = 7.000 fs | nsteps = 128 | pseudowork = 67.485 kT | heat = -101.906 kT | DeltaE = -34.420 timestep = 7.000 fs | nsteps = 256 | pseudowork = 102.909 kT | heat = -80.477 kT | DeltaE = 22.435 timestep = 7.000 fs | nsteps = 512 | pseudowork = 183.765 kT | heat = -164.684 kT | DeltaE = 19.086 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 353.243 kT | heat = -369.053 kT | DeltaE = -15.806 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 742.251 kT | heat = -681.463 kT | DeltaE = 60.790 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1431.577 kT | heat = -1516.297 kT | DeltaE = -84.715 20.134 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 28.011 kT | heat = -1.159 kT | DeltaE = 26.854 timestep = 8.000 fs | nsteps = 2 | pseudowork = 8.722 kT | heat = -19.079 kT | DeltaE = -10.357 timestep = 8.000 fs | nsteps = 4 | pseudowork = 21.703 kT | heat = -32.404 kT | DeltaE = -10.700 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.110 kT | heat = 10.927 kT | DeltaE = 41.037 timestep = 8.000 fs | nsteps = 16 | pseudowork = 33.185 kT | heat = -44.539 kT | DeltaE = -11.354 timestep = 8.000 fs | nsteps = 32 | pseudowork = 36.273 kT | heat = -38.610 kT | DeltaE = -2.338 timestep = 8.000 fs | nsteps = 64 | pseudowork = 94.683 kT | heat = -0.314 kT | DeltaE = 94.370 timestep = 8.000 fs | nsteps = 128 | pseudowork = 137.750 kT | heat = -99.749 kT | DeltaE = 38.003 timestep = 8.000 fs | nsteps = 256 | pseudowork = 300.097 kT | heat = -282.928 kT | DeltaE = 17.170 timestep = 8.000 fs | nsteps = 512 | pseudowork = 519.442 kT | heat = -483.906 kT | DeltaE = 35.537 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1045.643 kT | heat = -952.589 kT | DeltaE = 93.058 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2125.211 kT | heat = -2016.929 kT | DeltaE = 108.283 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4243.119 kT | heat = -4240.042 kT | DeltaE = 3.090 20.080 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 48.407 kT | heat = 41.135 kT | DeltaE = 89.542 timestep = 9.000 fs | nsteps = 2 | pseudowork = 40.198 kT | heat = 20.138 kT | DeltaE = 60.337 timestep = 9.000 fs | nsteps = 4 | pseudowork = 35.832 kT | heat = 27.312 kT | DeltaE = 63.144 timestep = 9.000 fs | nsteps = 8 | pseudowork = 49.302 kT | heat = 3.852 kT | DeltaE = 53.154 timestep = 9.000 fs | nsteps = 16 | pseudowork = 89.184 kT | heat = -2.780 kT | DeltaE = 86.403 timestep = 9.000 fs | nsteps = 32 | pseudowork = 119.862 kT | heat = -89.534 kT | DeltaE = 30.327 timestep = 9.000 fs | nsteps = 64 | pseudowork = 189.390 kT | heat = -86.853 kT | DeltaE = 102.537 timestep = 9.000 fs | nsteps = 128 | pseudowork = 394.963 kT | heat = -251.672 kT | DeltaE = 143.292 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.388 s 242.740 s elapsed this iteration GHMC sample 40 / 1000 | accepted 9899 / 10000 (98.990 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.047 kT | heat = -2.471 kT | DeltaE = -2.423 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.062 kT | heat = -11.710 kT | DeltaE = -11.648 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.112 kT | heat = -5.658 kT | DeltaE = -5.546 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.235 kT | heat = -15.721 kT | DeltaE = -15.487 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.373 kT | heat = -42.174 kT | DeltaE = -41.801 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.594 kT | heat = -6.310 kT | DeltaE = -5.716 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.535 kT | heat = -15.265 kT | DeltaE = -14.731 timestep = 0.500 fs | nsteps = 128 | pseudowork = 2.016 kT | heat = 16.038 kT | DeltaE = 18.053 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.522 kT | heat = -24.174 kT | DeltaE = -21.654 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.456 kT | heat = 25.616 kT | DeltaE = 31.068 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 9.300 kT | heat = -151.399 kT | DeltaE = -142.103 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.949 kT | heat = 16.528 kT | DeltaE = 31.474 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 28.188 kT | heat = -24.503 kT | DeltaE = 3.684 20.054 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.008 kT | heat = -7.033 kT | DeltaE = -7.041 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.006 kT | heat = 5.846 kT | DeltaE = 5.852 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.065 kT | heat = 11.357 kT | DeltaE = 11.422 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.141 kT | heat = -30.840 kT | DeltaE = -30.699 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.186 kT | heat = -45.974 kT | DeltaE = -45.789 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.031 kT | heat = -53.854 kT | DeltaE = -53.824 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.272 kT | heat = -14.954 kT | DeltaE = -15.227 timestep = 1.000 fs | nsteps = 128 | pseudowork = -1.516 kT | heat = -40.337 kT | DeltaE = -41.854 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.639 kT | heat = -29.244 kT | DeltaE = -30.884 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.089 kT | heat = 16.759 kT | DeltaE = 15.672 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.962 kT | heat = -2.816 kT | DeltaE = -4.768 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.446 kT | heat = 4.164 kT | DeltaE = 5.624 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.700 kT | heat = 50.379 kT | DeltaE = 56.099 20.427 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.004 kT | heat = -9.552 kT | DeltaE = -9.556 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.022 kT | heat = -19.919 kT | DeltaE = -19.898 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.109 kT | heat = -3.155 kT | DeltaE = -3.047 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.419 kT | heat = -30.011 kT | DeltaE = -29.592 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.208 kT | heat = 7.298 kT | DeltaE = 7.506 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.469 kT | heat = 16.628 kT | DeltaE = 17.097 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.283 kT | heat = 44.389 kT | DeltaE = 44.672 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.273 kT | heat = -59.263 kT | DeltaE = -58.989 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.641 kT | heat = 40.677 kT | DeltaE = 42.321 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.785 kT | heat = -23.914 kT | DeltaE = -22.126 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 3.065 kT | heat = -39.085 kT | DeltaE = -36.017 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 4.366 kT | heat = 43.557 kT | DeltaE = 47.925 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 7.603 kT | heat = 8.611 kT | DeltaE = 16.226 20.063 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.046 kT | heat = -26.020 kT | DeltaE = -26.067 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.027 kT | heat = 19.891 kT | DeltaE = 19.864 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.297 kT | heat = -19.697 kT | DeltaE = -19.401 timestep = 2.000 fs | nsteps = 8 | pseudowork = 1.000 kT | heat = -3.868 kT | DeltaE = -2.869 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.911 kT | heat = 11.313 kT | DeltaE = 12.224 timestep = 2.000 fs | nsteps = 32 | pseudowork = 1.350 kT | heat = -12.391 kT | DeltaE = -11.041 timestep = 2.000 fs | nsteps = 64 | pseudowork = 2.004 kT | heat = 51.770 kT | DeltaE = 53.773 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.513 kT | heat = -53.650 kT | DeltaE = -53.137 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.355 kT | heat = -4.218 kT | DeltaE = -2.864 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.966 kT | heat = 6.812 kT | DeltaE = 8.778 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 1.397 kT | heat = -67.908 kT | DeltaE = -66.512 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.838 kT | heat = -23.292 kT | DeltaE = -22.452 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.979 kT | heat = 14.591 kT | DeltaE = 11.618 20.103 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.067 kT | heat = -21.205 kT | DeltaE = -21.272 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.030 kT | heat = -30.280 kT | DeltaE = -30.250 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.093 kT | heat = -70.390 kT | DeltaE = -70.483 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.943 kT | heat = -65.502 kT | DeltaE = -66.445 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.939 kT | heat = -76.808 kT | DeltaE = -77.748 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.008 kT | heat = -21.771 kT | DeltaE = -21.763 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.454 kT | heat = 37.941 kT | DeltaE = 38.396 timestep = 2.500 fs | nsteps = 128 | pseudowork = 2.086 kT | heat = 56.151 kT | DeltaE = 58.238 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.758 kT | heat = 23.953 kT | DeltaE = 24.711 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.416 kT | heat = 101.754 kT | DeltaE = 103.171 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 2.579 kT | heat = 3.568 kT | DeltaE = 6.150 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.872 kT | heat = -24.553 kT | DeltaE = -23.682 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -4.024 kT | heat = 47.583 kT | DeltaE = 43.564 20.485 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.075 kT | heat = 7.170 kT | DeltaE = 7.095 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.501 kT | heat = 8.676 kT | DeltaE = 9.177 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.516 kT | heat = -16.616 kT | DeltaE = -15.101 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.607 kT | heat = 54.057 kT | DeltaE = 54.664 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.370 kT | heat = 40.635 kT | DeltaE = 42.005 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.424 kT | heat = 29.012 kT | DeltaE = 29.437 timestep = 3.000 fs | nsteps = 64 | pseudowork = 2.967 kT | heat = 41.768 kT | DeltaE = 44.736 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.710 kT | heat = 39.270 kT | DeltaE = 41.982 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.624 kT | heat = -9.604 kT | DeltaE = -7.977 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.191 kT | heat = -45.121 kT | DeltaE = -41.927 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.774 kT | heat = 110.091 kT | DeltaE = 113.867 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.163 kT | heat = 134.921 kT | DeltaE = 140.087 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 7.163 kT | heat = 15.050 kT | DeltaE = 22.217 20.119 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.637 kT | heat = 5.367 kT | DeltaE = 6.004 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.920 kT | heat = 3.103 kT | DeltaE = 5.023 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.318 kT | heat = 3.673 kT | DeltaE = 5.991 timestep = 4.000 fs | nsteps = 8 | pseudowork = 3.050 kT | heat = 45.997 kT | DeltaE = 49.047 timestep = 4.000 fs | nsteps = 16 | pseudowork = 3.854 kT | heat = 98.874 kT | DeltaE = 102.728 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.703 kT | heat = -42.838 kT | DeltaE = -40.135 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.179 kT | heat = -15.683 kT | DeltaE = -11.505 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.084 kT | heat = -1.148 kT | DeltaE = 1.936 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.570 kT | heat = -15.194 kT | DeltaE = -12.622 timestep = 4.000 fs | nsteps = 512 | pseudowork = 2.767 kT | heat = -57.693 kT | DeltaE = -54.924 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 13.401 kT | heat = 37.464 kT | DeltaE = 50.867 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 21.920 kT | heat = -42.756 kT | DeltaE = -20.840 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 54.936 kT | heat = -12.258 kT | DeltaE = 42.675 20.108 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.973 kT | heat = 4.780 kT | DeltaE = 6.753 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.890 kT | heat = 32.958 kT | DeltaE = 38.848 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.720 kT | heat = 8.247 kT | DeltaE = 12.967 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.208 kT | heat = -0.199 kT | DeltaE = 3.010 timestep = 5.000 fs | nsteps = 16 | pseudowork = 6.510 kT | heat = -28.970 kT | DeltaE = -22.460 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.348 kT | heat = 27.474 kT | DeltaE = 33.822 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.730 kT | heat = 22.393 kT | DeltaE = 31.123 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.658 kT | heat = 74.733 kT | DeltaE = 82.391 timestep = 5.000 fs | nsteps = 256 | pseudowork = 14.871 kT | heat = 21.013 kT | DeltaE = 35.886 timestep = 5.000 fs | nsteps = 512 | pseudowork = 24.178 kT | heat = -28.647 kT | DeltaE = -4.469 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 56.639 kT | heat = -0.204 kT | DeltaE = 56.438 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 89.265 kT | heat = -56.746 kT | DeltaE = 32.524 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 186.434 kT | heat = -164.591 kT | DeltaE = 21.847 20.449 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.750 kT | heat = -22.673 kT | DeltaE = -17.922 timestep = 6.000 fs | nsteps = 2 | pseudowork = 8.486 kT | heat = -37.081 kT | DeltaE = -28.595 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.481 kT | heat = 18.350 kT | DeltaE = 25.832 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.905 kT | heat = 17.432 kT | DeltaE = 26.337 timestep = 6.000 fs | nsteps = 16 | pseudowork = 18.878 kT | heat = 72.585 kT | DeltaE = 91.462 timestep = 6.000 fs | nsteps = 32 | pseudowork = 19.212 kT | heat = 38.969 kT | DeltaE = 58.181 timestep = 6.000 fs | nsteps = 64 | pseudowork = 23.381 kT | heat = 20.290 kT | DeltaE = 43.671 timestep = 6.000 fs | nsteps = 128 | pseudowork = 38.274 kT | heat = 29.278 kT | DeltaE = 67.551 timestep = 6.000 fs | nsteps = 256 | pseudowork = 53.909 kT | heat = -53.279 kT | DeltaE = 0.629 timestep = 6.000 fs | nsteps = 512 | pseudowork = 90.348 kT | heat = -50.611 kT | DeltaE = 39.737 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 158.398 kT | heat = -102.305 kT | DeltaE = 56.093 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 276.316 kT | heat = -265.436 kT | DeltaE = 10.880 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 530.341 kT | heat = -465.971 kT | DeltaE = 64.374 20.107 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.188 kT | heat = -22.578 kT | DeltaE = -14.390 timestep = 7.000 fs | nsteps = 2 | pseudowork = 14.843 kT | heat = 5.628 kT | DeltaE = 20.470 timestep = 7.000 fs | nsteps = 4 | pseudowork = 16.341 kT | heat = 52.304 kT | DeltaE = 68.644 timestep = 7.000 fs | nsteps = 8 | pseudowork = 18.823 kT | heat = -0.872 kT | DeltaE = 17.951 timestep = 7.000 fs | nsteps = 16 | pseudowork = 20.448 kT | heat = 31.306 kT | DeltaE = 51.754 timestep = 7.000 fs | nsteps = 32 | pseudowork = 28.004 kT | heat = 27.314 kT | DeltaE = 55.317 timestep = 7.000 fs | nsteps = 64 | pseudowork = 40.533 kT | heat = 9.456 kT | DeltaE = 49.989 timestep = 7.000 fs | nsteps = 128 | pseudowork = 59.855 kT | heat = -72.128 kT | DeltaE = -12.273 timestep = 7.000 fs | nsteps = 256 | pseudowork = 104.964 kT | heat = -49.490 kT | DeltaE = 55.473 timestep = 7.000 fs | nsteps = 512 | pseudowork = 227.125 kT | heat = -108.629 kT | DeltaE = 118.497 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 438.871 kT | heat = -268.858 kT | DeltaE = 170.011 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 796.566 kT | heat = -664.856 kT | DeltaE = 131.707 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1459.792 kT | heat = -1362.037 kT | DeltaE = 97.753 20.111 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 25.607 kT | heat = -20.265 kT | DeltaE = 5.343 timestep = 8.000 fs | nsteps = 2 | pseudowork = 22.004 kT | heat = 18.597 kT | DeltaE = 40.601 timestep = 8.000 fs | nsteps = 4 | pseudowork = 26.188 kT | heat = -21.039 kT | DeltaE = 5.150 timestep = 8.000 fs | nsteps = 8 | pseudowork = 29.085 kT | heat = -11.077 kT | DeltaE = 18.009 timestep = 8.000 fs | nsteps = 16 | pseudowork = 49.951 kT | heat = 22.463 kT | DeltaE = 72.413 timestep = 8.000 fs | nsteps = 32 | pseudowork = 62.940 kT | heat = 1.147 kT | DeltaE = 64.087 timestep = 8.000 fs | nsteps = 64 | pseudowork = 126.172 kT | heat = -36.861 kT | DeltaE = 89.310 timestep = 8.000 fs | nsteps = 128 | pseudowork = 203.027 kT | heat = -89.593 kT | DeltaE = 113.434 timestep = 8.000 fs | nsteps = 256 | pseudowork = 325.997 kT | heat = -214.604 kT | DeltaE = 111.391 timestep = 8.000 fs | nsteps = 512 | pseudowork = 584.241 kT | heat = -468.380 kT | DeltaE = 115.857 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1039.807 kT | heat = -990.648 kT | DeltaE = 49.154 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1973.624 kT | heat = -1859.041 kT | DeltaE = 114.584 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3998.430 kT | heat = -3920.764 kT | DeltaE = 77.660 20.472 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 46.588 kT | heat = 17.036 kT | DeltaE = 63.624 timestep = 9.000 fs | nsteps = 2 | pseudowork = 52.476 kT | heat = 25.390 kT | DeltaE = 77.866 timestep = 9.000 fs | nsteps = 4 | pseudowork = 54.495 kT | heat = 29.191 kT | DeltaE = 83.687 timestep = 9.000 fs | nsteps = 8 | pseudowork = 67.388 kT | heat = 42.681 kT | DeltaE = 110.069 timestep = 9.000 fs | nsteps = 16 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 32 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.029 s 242.788 s elapsed this iteration GHMC sample 41 / 1000 | accepted 9886 / 10000 (98.860 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.002 kT | heat = -5.554 kT | DeltaE = -5.556 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.010 kT | heat = -0.891 kT | DeltaE = -0.902 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.078 kT | heat = -2.588 kT | DeltaE = -2.667 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.114 kT | heat = 12.575 kT | DeltaE = 12.460 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.142 kT | heat = 27.037 kT | DeltaE = 26.895 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.127 kT | heat = -6.580 kT | DeltaE = -6.707 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.343 kT | heat = 43.647 kT | DeltaE = 43.304 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.726 kT | heat = 94.823 kT | DeltaE = 95.549 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.062 kT | heat = 56.780 kT | DeltaE = 57.843 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.000 kT | heat = -8.420 kT | DeltaE = -5.418 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.499 kT | heat = 85.660 kT | DeltaE = 92.162 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.357 kT | heat = 30.322 kT | DeltaE = 39.683 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.778 kT | heat = -30.053 kT | DeltaE = -5.275 20.503 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.014 kT | heat = -0.314 kT | DeltaE = -0.300 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.026 kT | heat = -10.079 kT | DeltaE = -10.053 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.019 kT | heat = 4.153 kT | DeltaE = 4.173 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.030 kT | heat = -6.657 kT | DeltaE = -6.687 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.060 kT | heat = -24.290 kT | DeltaE = -24.230 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.166 kT | heat = 23.690 kT | DeltaE = 23.855 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.621 kT | heat = 68.447 kT | DeltaE = 69.067 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.222 kT | heat = 80.322 kT | DeltaE = 80.544 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.383 kT | heat = 90.369 kT | DeltaE = 90.749 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.066 kT | heat = 138.909 kT | DeltaE = 138.973 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.013 kT | heat = 31.929 kT | DeltaE = 33.942 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.775 kT | heat = 40.347 kT | DeltaE = 42.122 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.221 kT | heat = 57.629 kT | DeltaE = 59.849 20.444 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.006 kT | heat = 8.936 kT | DeltaE = 8.930 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.006 kT | heat = -9.039 kT | DeltaE = -9.045 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.053 kT | heat = 11.032 kT | DeltaE = 10.980 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.117 kT | heat = -17.335 kT | DeltaE = -17.453 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.206 kT | heat = 21.836 kT | DeltaE = 22.043 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.424 kT | heat = 87.480 kT | DeltaE = 87.902 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.871 kT | heat = 48.676 kT | DeltaE = 49.547 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.715 kT | heat = 46.556 kT | DeltaE = 47.272 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.083 kT | heat = 46.944 kT | DeltaE = 48.027 timestep = 1.500 fs | nsteps = 512 | pseudowork = 2.121 kT | heat = 58.335 kT | DeltaE = 60.459 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.775 kT | heat = 28.508 kT | DeltaE = 30.284 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.321 kT | heat = 28.646 kT | DeltaE = 28.965 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.068 kT | heat = 76.220 kT | DeltaE = 76.288 20.078 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.006 kT | heat = -27.795 kT | DeltaE = -27.790 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.041 kT | heat = -33.597 kT | DeltaE = -33.556 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.111 kT | heat = -16.263 kT | DeltaE = -16.375 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.084 kT | heat = -10.317 kT | DeltaE = -10.402 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.378 kT | heat = 63.452 kT | DeltaE = 63.830 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.788 kT | heat = 94.055 kT | DeltaE = 94.842 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.303 kT | heat = 101.531 kT | DeltaE = 101.834 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.470 kT | heat = 63.319 kT | DeltaE = 63.788 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.304 kT | heat = 38.554 kT | DeltaE = 38.247 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.172 kT | heat = 22.927 kT | DeltaE = 22.753 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.506 kT | heat = 150.612 kT | DeltaE = 148.104 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.672 kT | heat = 44.974 kT | DeltaE = 42.297 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -8.224 kT | heat = 117.819 kT | DeltaE = 109.597 20.080 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.040 kT | heat = -4.342 kT | DeltaE = -4.382 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.129 kT | heat = 7.596 kT | DeltaE = 7.725 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.146 kT | heat = -7.189 kT | DeltaE = -7.044 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.445 kT | heat = 19.084 kT | DeltaE = 19.529 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.398 kT | heat = 111.644 kT | DeltaE = 112.042 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.394 kT | heat = 126.528 kT | DeltaE = 126.922 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.199 kT | heat = 29.682 kT | DeltaE = 29.480 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.548 kT | heat = 51.325 kT | DeltaE = 52.872 timestep = 2.500 fs | nsteps = 256 | pseudowork = 2.019 kT | heat = 83.107 kT | DeltaE = 85.124 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.262 kT | heat = 68.881 kT | DeltaE = 71.142 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.131 kT | heat = 75.851 kT | DeltaE = 78.981 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 5.438 kT | heat = 120.406 kT | DeltaE = 125.842 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.817 kT | heat = 76.300 kT | DeltaE = 79.122 20.433 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.007 kT | heat = 33.163 kT | DeltaE = 33.169 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.341 kT | heat = 41.001 kT | DeltaE = 40.660 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.737 kT | heat = 52.012 kT | DeltaE = 51.275 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.236 kT | heat = 60.634 kT | DeltaE = 61.871 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.091 kT | heat = 27.067 kT | DeltaE = 27.159 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.128 kT | heat = 88.598 kT | DeltaE = 88.727 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.752 kT | heat = 54.494 kT | DeltaE = 53.743 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.287 kT | heat = 74.411 kT | DeltaE = 74.701 timestep = 3.000 fs | nsteps = 256 | pseudowork = -1.189 kT | heat = 128.108 kT | DeltaE = 126.922 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.562 kT | heat = 104.316 kT | DeltaE = 104.879 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 0.617 kT | heat = 63.287 kT | DeltaE = 63.906 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.803 kT | heat = 79.943 kT | DeltaE = 85.750 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.856 kT | heat = 104.533 kT | DeltaE = 108.385 20.069 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.233 kT | heat = -26.038 kT | DeltaE = -25.805 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.884 kT | heat = 13.970 kT | DeltaE = 14.854 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.445 kT | heat = 24.642 kT | DeltaE = 25.086 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.038 kT | heat = 60.448 kT | DeltaE = 61.486 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.907 kT | heat = 100.314 kT | DeltaE = 102.221 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.980 kT | heat = 131.580 kT | DeltaE = 133.560 timestep = 4.000 fs | nsteps = 64 | pseudowork = -0.430 kT | heat = 87.336 kT | DeltaE = 86.906 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.510 kT | heat = 37.709 kT | DeltaE = 38.218 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.183 kT | heat = 98.271 kT | DeltaE = 100.454 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.098 kT | heat = 132.334 kT | DeltaE = 143.433 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 15.062 kT | heat = 81.150 kT | DeltaE = 96.214 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 37.668 kT | heat = 14.241 kT | DeltaE = 51.913 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 55.280 kT | heat = 133.726 kT | DeltaE = 189.015 20.079 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.724 kT | heat = 23.181 kT | DeltaE = 23.905 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.231 kT | heat = 53.075 kT | DeltaE = 55.306 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.724 kT | heat = 16.392 kT | DeltaE = 17.115 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.288 kT | heat = 75.238 kT | DeltaE = 75.526 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.892 kT | heat = 67.375 kT | DeltaE = 71.266 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.428 kT | heat = 156.083 kT | DeltaE = 159.510 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.632 kT | heat = 68.195 kT | DeltaE = 71.826 timestep = 5.000 fs | nsteps = 128 | pseudowork = 3.173 kT | heat = 132.410 kT | DeltaE = 135.583 timestep = 5.000 fs | nsteps = 256 | pseudowork = 9.240 kT | heat = 91.396 kT | DeltaE = 100.635 timestep = 5.000 fs | nsteps = 512 | pseudowork = 20.689 kT | heat = 127.736 kT | DeltaE = 148.425 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 37.112 kT | heat = 88.665 kT | DeltaE = 125.775 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 84.190 kT | heat = 106.171 kT | DeltaE = 190.357 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 177.411 kT | heat = -104.071 kT | DeltaE = 73.336 20.425 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.513 kT | heat = 31.465 kT | DeltaE = 35.978 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.745 kT | heat = 58.151 kT | DeltaE = 63.896 timestep = 6.000 fs | nsteps = 4 | pseudowork = 9.474 kT | heat = 87.925 kT | DeltaE = 97.399 timestep = 6.000 fs | nsteps = 8 | pseudowork = 12.673 kT | heat = 92.237 kT | DeltaE = 104.911 timestep = 6.000 fs | nsteps = 16 | pseudowork = 20.866 kT | heat = 135.173 kT | DeltaE = 156.040 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.090 kT | heat = 118.817 kT | DeltaE = 131.907 timestep = 6.000 fs | nsteps = 64 | pseudowork = 21.260 kT | heat = 87.257 kT | DeltaE = 108.517 timestep = 6.000 fs | nsteps = 128 | pseudowork = 26.003 kT | heat = 86.336 kT | DeltaE = 112.338 timestep = 6.000 fs | nsteps = 256 | pseudowork = 47.940 kT | heat = 86.844 kT | DeltaE = 134.782 timestep = 6.000 fs | nsteps = 512 | pseudowork = 73.964 kT | heat = 107.738 kT | DeltaE = 181.700 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 140.073 kT | heat = 79.882 kT | DeltaE = 219.952 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 265.909 kT | heat = -81.674 kT | DeltaE = 184.232 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 512.148 kT | heat = -405.129 kT | DeltaE = 107.011 20.125 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 10.754 kT | heat = 45.881 kT | DeltaE = 56.635 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.482 kT | heat = 32.864 kT | DeltaE = 41.346 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.058 kT | heat = 59.631 kT | DeltaE = 71.689 timestep = 7.000 fs | nsteps = 8 | pseudowork = 17.679 kT | heat = 107.584 kT | DeltaE = 125.263 timestep = 7.000 fs | nsteps = 16 | pseudowork = 28.670 kT | heat = 172.505 kT | DeltaE = 201.175 timestep = 7.000 fs | nsteps = 32 | pseudowork = 31.704 kT | heat = 137.182 kT | DeltaE = 168.886 timestep = 7.000 fs | nsteps = 64 | pseudowork = 35.697 kT | heat = 71.784 kT | DeltaE = 107.481 timestep = 7.000 fs | nsteps = 128 | pseudowork = 58.153 kT | heat = 80.653 kT | DeltaE = 138.805 timestep = 7.000 fs | nsteps = 256 | pseudowork = 105.732 kT | heat = 3.669 kT | DeltaE = 109.402 timestep = 7.000 fs | nsteps = 512 | pseudowork = 202.579 kT | heat = -53.739 kT | DeltaE = 148.839 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 345.055 kT | heat = -171.635 kT | DeltaE = 173.419 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 694.818 kT | heat = -490.640 kT | DeltaE = 204.171 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1398.119 kT | heat = -1187.080 kT | DeltaE = 211.031 20.063 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.142 kT | heat = 47.092 kT | DeltaE = 63.234 timestep = 8.000 fs | nsteps = 2 | pseudowork = 11.840 kT | heat = 76.766 kT | DeltaE = 88.605 timestep = 8.000 fs | nsteps = 4 | pseudowork = 19.541 kT | heat = 144.281 kT | DeltaE = 163.822 timestep = 8.000 fs | nsteps = 8 | pseudowork = 29.645 kT | heat = 162.932 kT | DeltaE = 192.577 timestep = 8.000 fs | nsteps = 16 | pseudowork = 29.559 kT | heat = 125.573 kT | DeltaE = 155.131 timestep = 8.000 fs | nsteps = 32 | pseudowork = 50.533 kT | heat = 153.150 kT | DeltaE = 203.682 timestep = 8.000 fs | nsteps = 64 | pseudowork = 76.596 kT | heat = 134.946 kT | DeltaE = 211.542 timestep = 8.000 fs | nsteps = 128 | pseudowork = 130.443 kT | heat = 52.875 kT | DeltaE = 183.320 timestep = 8.000 fs | nsteps = 256 | pseudowork = 244.079 kT | heat = -94.781 kT | DeltaE = 149.299 timestep = 8.000 fs | nsteps = 512 | pseudowork = 510.445 kT | heat = -331.057 kT | DeltaE = 179.388 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 997.604 kT | heat = -760.835 kT | DeltaE = 236.770 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1946.016 kT | heat = -1803.654 kT | DeltaE = 142.368 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3904.037 kT | heat = -3683.355 kT | DeltaE = 220.696 20.411 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 29.979 kT | heat = 23.602 kT | DeltaE = 53.580 timestep = 9.000 fs | nsteps = 2 | pseudowork = 30.845 kT | heat = 35.968 kT | DeltaE = 66.812 timestep = 9.000 fs | nsteps = 4 | pseudowork = 42.911 kT | heat = 65.826 kT | DeltaE = 108.737 timestep = 9.000 fs | nsteps = 8 | pseudowork = 45.942 kT | heat = 113.214 kT | DeltaE = 159.156 timestep = 9.000 fs | nsteps = 16 | pseudowork = 66.539 kT | heat = 63.257 kT | DeltaE = 129.796 timestep = 9.000 fs | nsteps = 32 | pseudowork = 132.345 kT | heat = 101.719 kT | DeltaE = 234.064 timestep = 9.000 fs | nsteps = 64 | pseudowork = 235.409 kT | heat = 24.836 kT | DeltaE = 260.244 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.979 s 242.929 s elapsed this iteration GHMC sample 42 / 1000 | accepted 9891 / 10000 (98.910 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.035 kT | heat = 4.163 kT | DeltaE = 4.198 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.049 kT | heat = -3.565 kT | DeltaE = -3.517 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.087 kT | heat = -20.999 kT | DeltaE = -20.912 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.163 kT | heat = -16.658 kT | DeltaE = -16.495 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.075 kT | heat = -31.010 kT | DeltaE = -30.934 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.230 kT | heat = -17.838 kT | DeltaE = -18.068 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.635 kT | heat = 112.568 kT | DeltaE = 111.933 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.132 kT | heat = 30.914 kT | DeltaE = 30.783 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.509 kT | heat = 102.950 kT | DeltaE = 103.460 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.796 kT | heat = 48.382 kT | DeltaE = 50.179 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.887 kT | heat = 28.621 kT | DeltaE = 35.507 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.384 kT | heat = 109.783 kT | DeltaE = 124.169 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 32.544 kT | heat = 43.700 kT | DeltaE = 76.236 20.088 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.025 kT | heat = -11.424 kT | DeltaE = -11.399 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.053 kT | heat = 2.071 kT | DeltaE = 2.124 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.106 kT | heat = 12.492 kT | DeltaE = 12.598 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.125 kT | heat = 40.824 kT | DeltaE = 40.949 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.005 kT | heat = 34.954 kT | DeltaE = 34.958 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.085 kT | heat = 79.765 kT | DeltaE = 79.850 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.527 kT | heat = 59.049 kT | DeltaE = 59.576 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.676 kT | heat = -15.059 kT | DeltaE = -14.385 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.111 kT | heat = 37.826 kT | DeltaE = 38.935 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.034 kT | heat = 5.521 kT | DeltaE = 5.553 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.335 kT | heat = 46.310 kT | DeltaE = 45.972 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.962 kT | heat = 29.073 kT | DeltaE = 32.033 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 9.533 kT | heat = 47.425 kT | DeltaE = 56.951 20.060 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.075 kT | heat = -2.210 kT | DeltaE = -2.134 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.183 kT | heat = -3.710 kT | DeltaE = -3.528 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.358 kT | heat = 7.785 kT | DeltaE = 8.143 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.299 kT | heat = 0.654 kT | DeltaE = 0.953 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.043 kT | heat = -40.026 kT | DeltaE = -40.070 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.007 kT | heat = 29.313 kT | DeltaE = 29.321 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.542 kT | heat = 43.121 kT | DeltaE = 43.663 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.715 kT | heat = -46.192 kT | DeltaE = -45.477 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.395 kT | heat = 18.135 kT | DeltaE = 18.529 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.501 kT | heat = 56.445 kT | DeltaE = 56.946 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.730 kT | heat = 34.703 kT | DeltaE = 33.975 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.660 kT | heat = 54.613 kT | DeltaE = 55.271 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.894 kT | heat = 81.222 kT | DeltaE = 82.120 20.058 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.144 kT | heat = 19.556 kT | DeltaE = 19.701 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.218 kT | heat = 19.611 kT | DeltaE = 19.829 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.234 kT | heat = -4.884 kT | DeltaE = -4.650 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.130 kT | heat = -43.479 kT | DeltaE = -43.608 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.145 kT | heat = 4.738 kT | DeltaE = 4.882 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.357 kT | heat = 50.642 kT | DeltaE = 50.999 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.230 kT | heat = 26.554 kT | DeltaE = 26.782 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.118 kT | heat = 20.061 kT | DeltaE = 20.178 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.759 kT | heat = -31.609 kT | DeltaE = -30.851 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.836 kT | heat = -37.600 kT | DeltaE = -38.435 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.342 kT | heat = 26.110 kT | DeltaE = 23.766 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.390 kT | heat = -32.089 kT | DeltaE = -33.481 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -5.719 kT | heat = 120.711 kT | DeltaE = 114.993 20.063 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.088 kT | heat = 5.169 kT | DeltaE = 5.257 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.019 kT | heat = 0.223 kT | DeltaE = 0.241 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.299 kT | heat = -39.368 kT | DeltaE = -39.668 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.622 kT | heat = 1.290 kT | DeltaE = 0.667 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.411 kT | heat = 48.001 kT | DeltaE = 48.411 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.015 kT | heat = 25.719 kT | DeltaE = 25.734 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.632 kT | heat = 1.265 kT | DeltaE = 0.632 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.142 kT | heat = 76.345 kT | DeltaE = 76.486 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.032 kT | heat = 71.729 kT | DeltaE = 70.694 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.196 kT | heat = 116.523 kT | DeltaE = 116.717 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.486 kT | heat = -8.256 kT | DeltaE = -8.742 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.461 kT | heat = 51.943 kT | DeltaE = 52.408 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.359 kT | heat = -41.561 kT | DeltaE = -43.917 20.051 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.427 kT | heat = 23.259 kT | DeltaE = 23.687 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.636 kT | heat = 8.156 kT | DeltaE = 8.793 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.147 kT | heat = -15.413 kT | DeltaE = -15.265 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.306 kT | heat = -13.636 kT | DeltaE = -12.330 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.600 kT | heat = -47.457 kT | DeltaE = -46.858 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.770 kT | heat = 2.573 kT | DeltaE = 3.342 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.647 kT | heat = 3.637 kT | DeltaE = 4.283 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.584 kT | heat = 68.313 kT | DeltaE = 69.897 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.378 kT | heat = 83.730 kT | DeltaE = 85.107 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.937 kT | heat = 68.804 kT | DeltaE = 71.742 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.404 kT | heat = -3.752 kT | DeltaE = -2.346 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.454 kT | heat = -17.616 kT | DeltaE = -12.165 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 6.980 kT | heat = 2.108 kT | DeltaE = 9.087 20.065 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.112 kT | heat = 12.366 kT | DeltaE = 13.478 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.325 kT | heat = 8.293 kT | DeltaE = 9.618 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.041 kT | heat = 12.804 kT | DeltaE = 12.763 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.397 kT | heat = 25.187 kT | DeltaE = 25.584 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.695 kT | heat = -49.021 kT | DeltaE = -48.326 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.711 kT | heat = 47.425 kT | DeltaE = 49.136 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.171 kT | heat = -5.101 kT | DeltaE = -2.931 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.195 kT | heat = 56.793 kT | DeltaE = 57.988 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.980 kT | heat = -0.194 kT | DeltaE = 2.786 timestep = 4.000 fs | nsteps = 512 | pseudowork = 0.332 kT | heat = 43.449 kT | DeltaE = 43.780 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 14.400 kT | heat = -11.304 kT | DeltaE = 3.097 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 23.166 kT | heat = -7.723 kT | DeltaE = 15.443 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 39.312 kT | heat = -43.573 kT | DeltaE = -4.262 20.079 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 3.622 kT | heat = -2.656 kT | DeltaE = 0.966 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.840 kT | heat = 23.086 kT | DeltaE = 28.926 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.033 kT | heat = 28.717 kT | DeltaE = 32.750 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.403 kT | heat = 52.283 kT | DeltaE = 55.686 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.772 kT | heat = 50.169 kT | DeltaE = 53.941 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.667 kT | heat = 31.531 kT | DeltaE = 34.198 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.336 kT | heat = -17.019 kT | DeltaE = -11.683 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.584 kT | heat = -6.363 kT | DeltaE = 5.221 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.107 kT | heat = 68.911 kT | DeltaE = 82.019 timestep = 5.000 fs | nsteps = 512 | pseudowork = 15.560 kT | heat = -16.083 kT | DeltaE = -0.525 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 37.082 kT | heat = 81.757 kT | DeltaE = 118.836 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 78.030 kT | heat = 12.801 kT | DeltaE = 90.823 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 159.755 kT | heat = -63.664 kT | DeltaE = 96.082 20.075 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.558 kT | heat = -0.637 kT | DeltaE = 2.920 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.658 kT | heat = 20.926 kT | DeltaE = 23.584 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.647 kT | heat = 40.828 kT | DeltaE = 44.474 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.511 kT | heat = 65.199 kT | DeltaE = 73.708 timestep = 6.000 fs | nsteps = 16 | pseudowork = 4.777 kT | heat = 44.965 kT | DeltaE = 49.742 timestep = 6.000 fs | nsteps = 32 | pseudowork = 8.533 kT | heat = 67.834 kT | DeltaE = 76.365 timestep = 6.000 fs | nsteps = 64 | pseudowork = 11.641 kT | heat = 83.767 kT | DeltaE = 95.407 timestep = 6.000 fs | nsteps = 128 | pseudowork = 19.962 kT | heat = 83.446 kT | DeltaE = 103.406 timestep = 6.000 fs | nsteps = 256 | pseudowork = 33.996 kT | heat = 25.969 kT | DeltaE = 59.964 timestep = 6.000 fs | nsteps = 512 | pseudowork = 75.219 kT | heat = 65.571 kT | DeltaE = 140.788 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 132.448 kT | heat = -65.205 kT | DeltaE = 67.240 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 277.470 kT | heat = -161.947 kT | DeltaE = 115.517 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 571.892 kT | heat = -481.987 kT | DeltaE = 89.898 20.069 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 10.925 kT | heat = 52.044 kT | DeltaE = 62.968 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.297 kT | heat = 81.230 kT | DeltaE = 89.526 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.998 kT | heat = 37.200 kT | DeltaE = 51.198 timestep = 7.000 fs | nsteps = 8 | pseudowork = 24.618 kT | heat = 27.366 kT | DeltaE = 51.984 timestep = 7.000 fs | nsteps = 16 | pseudowork = 13.036 kT | heat = 40.528 kT | DeltaE = 53.564 timestep = 7.000 fs | nsteps = 32 | pseudowork = 20.147 kT | heat = 88.957 kT | DeltaE = 109.104 timestep = 7.000 fs | nsteps = 64 | pseudowork = 32.736 kT | heat = 125.920 kT | DeltaE = 158.656 timestep = 7.000 fs | nsteps = 128 | pseudowork = 54.396 kT | heat = 62.394 kT | DeltaE = 116.791 timestep = 7.000 fs | nsteps = 256 | pseudowork = 74.253 kT | heat = -13.380 kT | DeltaE = 60.874 timestep = 7.000 fs | nsteps = 512 | pseudowork = 191.292 kT | heat = -63.903 kT | DeltaE = 127.392 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 399.287 kT | heat = -310.983 kT | DeltaE = 88.310 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 774.667 kT | heat = -648.714 kT | DeltaE = 125.961 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1488.906 kT | heat = -1424.431 kT | DeltaE = 64.484 20.059 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 28.512 kT | heat = 25.396 kT | DeltaE = 53.908 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.250 kT | heat = 57.257 kT | DeltaE = 77.507 timestep = 8.000 fs | nsteps = 4 | pseudowork = 28.616 kT | heat = 110.585 kT | DeltaE = 139.202 timestep = 8.000 fs | nsteps = 8 | pseudowork = 40.724 kT | heat = 131.257 kT | DeltaE = 171.981 timestep = 8.000 fs | nsteps = 16 | pseudowork = 46.355 kT | heat = 109.436 kT | DeltaE = 155.790 timestep = 8.000 fs | nsteps = 32 | pseudowork = 53.851 kT | heat = 34.387 kT | DeltaE = 88.239 timestep = 8.000 fs | nsteps = 64 | pseudowork = 109.615 kT | heat = 35.653 kT | DeltaE = 145.268 timestep = 8.000 fs | nsteps = 128 | pseudowork = 177.048 kT | heat = -67.498 kT | DeltaE = 109.549 timestep = 8.000 fs | nsteps = 256 | pseudowork = 305.149 kT | heat = -147.058 kT | DeltaE = 158.089 timestep = 8.000 fs | nsteps = 512 | pseudowork = 559.850 kT | heat = -421.362 kT | DeltaE = 138.488 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1162.695 kT | heat = -1016.602 kT | DeltaE = 146.092 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2107.474 kT | heat = -1966.814 kT | DeltaE = 140.656 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4184.497 kT | heat = -3913.034 kT | DeltaE = 271.452 20.064 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 31.033 kT | heat = -17.304 kT | DeltaE = 13.729 timestep = 9.000 fs | nsteps = 2 | pseudowork = 27.787 kT | heat = -0.862 kT | DeltaE = 26.924 timestep = 9.000 fs | nsteps = 4 | pseudowork = 38.004 kT | heat = 49.751 kT | DeltaE = 87.756 timestep = 9.000 fs | nsteps = 8 | pseudowork = 78.897 kT | heat = 80.647 kT | DeltaE = 159.544 timestep = 9.000 fs | nsteps = 16 | pseudowork = 88.569 kT | heat = 38.649 kT | DeltaE = 127.218 timestep = 9.000 fs | nsteps = 32 | pseudowork = 147.012 kT | heat = 38.395 kT | DeltaE = 185.408 timestep = 9.000 fs | nsteps = 64 | pseudowork = 258.109 kT | heat = -73.797 kT | DeltaE = 184.313 timestep = 9.000 fs | nsteps = 128 | pseudowork = 440.686 kT | heat = -216.757 kT | DeltaE = 223.930 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.981 s 240.966 s elapsed this iteration GHMC sample 43 / 1000 | accepted 9888 / 10000 (98.880 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.011 kT | heat = -1.622 kT | DeltaE = -1.633 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.015 kT | heat = -3.721 kT | DeltaE = -3.736 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.001 kT | heat = -1.746 kT | DeltaE = -1.744 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.040 kT | heat = -15.490 kT | DeltaE = -15.449 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.132 kT | heat = -14.470 kT | DeltaE = -14.337 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.114 kT | heat = 2.733 kT | DeltaE = 2.848 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.614 kT | heat = -29.595 kT | DeltaE = -30.209 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.276 kT | heat = 2.360 kT | DeltaE = 2.085 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.544 kT | heat = -43.934 kT | DeltaE = -43.390 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.010 kT | heat = -116.044 kT | DeltaE = -115.034 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 2.583 kT | heat = -41.876 kT | DeltaE = -39.295 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 5.317 kT | heat = -105.237 kT | DeltaE = -99.920 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 14.225 kT | heat = -29.089 kT | DeltaE = -14.861 20.441 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.006 kT | heat = -5.384 kT | DeltaE = -5.390 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.012 kT | heat = -9.482 kT | DeltaE = -9.493 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.015 kT | heat = -21.460 kT | DeltaE = -21.475 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.016 kT | heat = -44.480 kT | DeltaE = -44.496 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.133 kT | heat = -19.823 kT | DeltaE = -19.956 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.013 kT | heat = -51.629 kT | DeltaE = -51.642 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.327 kT | heat = -34.554 kT | DeltaE = -34.880 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.405 kT | heat = -45.781 kT | DeltaE = -46.186 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.161 kT | heat = -51.001 kT | DeltaE = -51.162 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.326 kT | heat = -86.884 kT | DeltaE = -87.207 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.610 kT | heat = -94.551 kT | DeltaE = -95.158 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.904 kT | heat = -115.743 kT | DeltaE = -116.645 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.375 kT | heat = -94.222 kT | DeltaE = -89.848 20.055 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.038 kT | heat = -5.886 kT | DeltaE = -5.848 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.056 kT | heat = 12.597 kT | DeltaE = 12.653 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.047 kT | heat = -15.173 kT | DeltaE = -15.125 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.141 kT | heat = 1.385 kT | DeltaE = 1.245 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.051 kT | heat = 28.561 kT | DeltaE = 28.511 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.309 kT | heat = -0.471 kT | DeltaE = -0.780 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.089 kT | heat = -133.037 kT | DeltaE = -132.946 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.255 kT | heat = -32.521 kT | DeltaE = -32.264 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.669 kT | heat = -80.983 kT | DeltaE = -81.651 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.845 kT | heat = -51.856 kT | DeltaE = -51.009 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.223 kT | heat = -52.318 kT | DeltaE = -52.538 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.121 kT | heat = -93.020 kT | DeltaE = -93.139 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.127 kT | heat = -35.497 kT | DeltaE = -35.618 20.058 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.040 kT | heat = -2.643 kT | DeltaE = -2.602 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.087 kT | heat = -23.691 kT | DeltaE = -23.604 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.018 kT | heat = -19.519 kT | DeltaE = -19.500 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.274 kT | heat = -33.128 kT | DeltaE = -32.854 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.181 kT | heat = -5.031 kT | DeltaE = -5.210 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.022 kT | heat = -77.936 kT | DeltaE = -77.914 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.223 kT | heat = -35.149 kT | DeltaE = -34.923 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.488 kT | heat = -29.126 kT | DeltaE = -28.637 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.533 kT | heat = -104.609 kT | DeltaE = -105.141 timestep = 2.000 fs | nsteps = 512 | pseudowork = 2.096 kT | heat = -74.728 kT | DeltaE = -72.627 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 2.234 kT | heat = -131.156 kT | DeltaE = -128.916 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.316 kT | heat = -54.183 kT | DeltaE = -52.861 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.900 kT | heat = -78.719 kT | DeltaE = -80.617 20.426 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.122 kT | heat = -1.705 kT | DeltaE = -1.826 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.071 kT | heat = -12.085 kT | DeltaE = -12.156 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.093 kT | heat = -12.788 kT | DeltaE = -12.882 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.136 kT | heat = -5.136 kT | DeltaE = -5.271 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.187 kT | heat = -22.896 kT | DeltaE = -23.083 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.247 kT | heat = 21.615 kT | DeltaE = 21.861 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.708 kT | heat = -48.220 kT | DeltaE = -47.511 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.877 kT | heat = -44.963 kT | DeltaE = -44.088 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.356 kT | heat = -89.436 kT | DeltaE = -88.082 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.346 kT | heat = -33.725 kT | DeltaE = -32.383 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.248 kT | heat = -32.905 kT | DeltaE = -32.662 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.086 kT | heat = -98.669 kT | DeltaE = -98.758 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.205 kT | heat = -126.780 kT | DeltaE = -124.586 20.088 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.221 kT | heat = -1.984 kT | DeltaE = -1.764 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.380 kT | heat = 2.766 kT | DeltaE = 3.146 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.759 kT | heat = -9.194 kT | DeltaE = -8.435 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.512 kT | heat = -5.503 kT | DeltaE = -6.015 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.921 kT | heat = 55.866 kT | DeltaE = 56.787 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.467 kT | heat = 21.385 kT | DeltaE = 21.852 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.396 kT | heat = -67.109 kT | DeltaE = -67.504 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.319 kT | heat = -59.631 kT | DeltaE = -58.312 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.006 kT | heat = -43.153 kT | DeltaE = -41.145 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.389 kT | heat = -64.688 kT | DeltaE = -61.299 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.681 kT | heat = -60.756 kT | DeltaE = -56.075 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.561 kT | heat = -125.874 kT | DeltaE = -118.314 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 13.583 kT | heat = -125.262 kT | DeltaE = -111.683 20.085 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.514 kT | heat = -44.733 kT | DeltaE = -44.220 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.655 kT | heat = -15.827 kT | DeltaE = -15.172 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.374 kT | heat = -36.425 kT | DeltaE = -34.051 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.689 kT | heat = 8.190 kT | DeltaE = 8.880 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.884 kT | heat = -0.333 kT | DeltaE = 2.550 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.261 kT | heat = -53.251 kT | DeltaE = -51.990 timestep = 4.000 fs | nsteps = 64 | pseudowork = -0.383 kT | heat = -77.355 kT | DeltaE = -77.738 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.292 kT | heat = -53.528 kT | DeltaE = -52.236 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.328 kT | heat = -4.038 kT | DeltaE = -2.709 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.264 kT | heat = -98.820 kT | DeltaE = -94.555 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 13.988 kT | heat = 57.374 kT | DeltaE = 71.361 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 23.228 kT | heat = -86.029 kT | DeltaE = -62.802 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 37.769 kT | heat = -36.175 kT | DeltaE = 1.598 20.440 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.537 kT | heat = -2.765 kT | DeltaE = -1.228 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.054 kT | heat = -13.114 kT | DeltaE = -10.059 timestep = 5.000 fs | nsteps = 4 | pseudowork = 5.130 kT | heat = 0.925 kT | DeltaE = 6.055 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.449 kT | heat = 32.306 kT | DeltaE = 37.754 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.529 kT | heat = -10.070 kT | DeltaE = -4.541 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.506 kT | heat = -50.429 kT | DeltaE = -45.923 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.563 kT | heat = 7.881 kT | DeltaE = 13.443 timestep = 5.000 fs | nsteps = 128 | pseudowork = -0.321 kT | heat = 4.869 kT | DeltaE = 4.547 timestep = 5.000 fs | nsteps = 256 | pseudowork = 4.932 kT | heat = -85.927 kT | DeltaE = -80.996 timestep = 5.000 fs | nsteps = 512 | pseudowork = 7.608 kT | heat = -87.350 kT | DeltaE = -79.744 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 33.924 kT | heat = -71.187 kT | DeltaE = -37.268 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 90.539 kT | heat = -9.208 kT | DeltaE = 81.322 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 186.184 kT | heat = -243.156 kT | DeltaE = -56.986 20.065 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.177 kT | heat = -37.114 kT | DeltaE = -33.937 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.770 kT | heat = -8.319 kT | DeltaE = -4.548 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.734 kT | heat = -11.048 kT | DeltaE = -5.314 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.738 kT | heat = 2.107 kT | DeltaE = 9.845 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.962 kT | heat = 52.347 kT | DeltaE = 62.309 timestep = 6.000 fs | nsteps = 32 | pseudowork = 9.815 kT | heat = 49.278 kT | DeltaE = 59.093 timestep = 6.000 fs | nsteps = 64 | pseudowork = 11.981 kT | heat = 22.952 kT | DeltaE = 34.932 timestep = 6.000 fs | nsteps = 128 | pseudowork = 26.767 kT | heat = 91.217 kT | DeltaE = 117.984 timestep = 6.000 fs | nsteps = 256 | pseudowork = 38.549 kT | heat = -36.672 kT | DeltaE = 1.876 timestep = 6.000 fs | nsteps = 512 | pseudowork = 77.253 kT | heat = -49.174 kT | DeltaE = 28.080 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 141.072 kT | heat = -177.686 kT | DeltaE = -36.609 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 264.027 kT | heat = -342.012 kT | DeltaE = -77.980 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 532.481 kT | heat = -550.706 kT | DeltaE = -18.222 20.066 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 10.058 kT | heat = -7.209 kT | DeltaE = 2.850 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.977 kT | heat = -22.386 kT | DeltaE = -13.409 timestep = 7.000 fs | nsteps = 4 | pseudowork = 11.996 kT | heat = -9.139 kT | DeltaE = 2.857 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.437 kT | heat = -3.433 kT | DeltaE = 12.003 timestep = 7.000 fs | nsteps = 16 | pseudowork = 13.078 kT | heat = 15.349 kT | DeltaE = 28.426 timestep = 7.000 fs | nsteps = 32 | pseudowork = 14.927 kT | heat = -30.037 kT | DeltaE = -15.110 timestep = 7.000 fs | nsteps = 64 | pseudowork = 22.697 kT | heat = -11.286 kT | DeltaE = 11.410 timestep = 7.000 fs | nsteps = 128 | pseudowork = 47.152 kT | heat = -22.047 kT | DeltaE = 25.103 timestep = 7.000 fs | nsteps = 256 | pseudowork = 66.456 kT | heat = -30.767 kT | DeltaE = 35.687 timestep = 7.000 fs | nsteps = 512 | pseudowork = 139.168 kT | heat = -171.624 kT | DeltaE = -32.458 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 357.463 kT | heat = -425.816 kT | DeltaE = -68.354 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 655.372 kT | heat = -645.217 kT | DeltaE = 10.156 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1351.409 kT | heat = -1356.839 kT | DeltaE = -5.435 20.432 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.651 kT | heat = 7.138 kT | DeltaE = 28.789 timestep = 8.000 fs | nsteps = 2 | pseudowork = 18.528 kT | heat = 9.188 kT | DeltaE = 27.716 timestep = 8.000 fs | nsteps = 4 | pseudowork = 28.459 kT | heat = 8.606 kT | DeltaE = 37.065 timestep = 8.000 fs | nsteps = 8 | pseudowork = 35.266 kT | heat = 9.319 kT | DeltaE = 44.586 timestep = 8.000 fs | nsteps = 16 | pseudowork = 30.017 kT | heat = 16.795 kT | DeltaE = 46.811 timestep = 8.000 fs | nsteps = 32 | pseudowork = 46.908 kT | heat = 18.380 kT | DeltaE = 65.288 timestep = 8.000 fs | nsteps = 64 | pseudowork = 86.744 kT | heat = -103.384 kT | DeltaE = -16.641 timestep = 8.000 fs | nsteps = 128 | pseudowork = 163.632 kT | heat = -174.930 kT | DeltaE = -11.298 timestep = 8.000 fs | nsteps = 256 | pseudowork = 291.565 kT | heat = -198.696 kT | DeltaE = 92.870 timestep = 8.000 fs | nsteps = 512 | pseudowork = 515.603 kT | heat = -505.212 kT | DeltaE = 10.393 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1072.850 kT | heat = -985.660 kT | DeltaE = 87.194 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2060.519 kT | heat = -2021.870 kT | DeltaE = 38.651 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4069.569 kT | heat = -4029.184 kT | DeltaE = 40.389 20.072 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 43.848 kT | heat = -21.981 kT | DeltaE = 21.868 timestep = 9.000 fs | nsteps = 2 | pseudowork = 40.175 kT | heat = 31.496 kT | DeltaE = 71.670 timestep = 9.000 fs | nsteps = 4 | pseudowork = 42.907 kT | heat = -21.364 kT | DeltaE = 21.544 timestep = 9.000 fs | nsteps = 8 | pseudowork = 62.000 kT | heat = 31.378 kT | DeltaE = 93.378 timestep = 9.000 fs | nsteps = 16 | pseudowork = 89.885 kT | heat = -23.980 kT | DeltaE = 65.906 timestep = 9.000 fs | nsteps = 32 | pseudowork = 130.793 kT | heat = -49.987 kT | DeltaE = 80.806 timestep = 9.000 fs | nsteps = 64 | pseudowork = 197.581 kT | heat = -123.125 kT | DeltaE = 74.458 timestep = 9.000 fs | nsteps = 128 | pseudowork = 395.280 kT | heat = -221.770 kT | DeltaE = 173.510 timestep = 9.000 fs | nsteps = 256 | pseudowork = 687.184 kT | heat = -631.612 kT | DeltaE = 55.574 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1409.271 kT | heat = -1309.977 kT | DeltaE = 99.296 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.017 s 242.949 s elapsed this iteration GHMC sample 44 / 1000 | accepted 9869 / 10000 (98.690 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.020 kT | heat = -0.385 kT | DeltaE = -0.365 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.030 kT | heat = -9.659 kT | DeltaE = -9.630 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.037 kT | heat = 8.587 kT | DeltaE = 8.624 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.058 kT | heat = 2.943 kT | DeltaE = 3.000 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.002 kT | heat = 18.591 kT | DeltaE = 18.588 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.431 kT | heat = 10.710 kT | DeltaE = 10.279 timestep = 0.500 fs | nsteps = 64 | pseudowork = -1.426 kT | heat = 1.284 kT | DeltaE = -0.142 timestep = 0.500 fs | nsteps = 128 | pseudowork = -1.358 kT | heat = 1.922 kT | DeltaE = 0.565 timestep = 0.500 fs | nsteps = 256 | pseudowork = -1.163 kT | heat = 31.147 kT | DeltaE = 29.983 timestep = 0.500 fs | nsteps = 512 | pseudowork = -1.440 kT | heat = -15.490 kT | DeltaE = -16.933 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.814 kT | heat = -54.450 kT | DeltaE = -50.637 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.358 kT | heat = -22.850 kT | DeltaE = -12.492 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 20.773 kT | heat = -43.001 kT | DeltaE = -22.224 20.060 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.001 kT | heat = -7.876 kT | DeltaE = -7.878 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.017 kT | heat = -4.891 kT | DeltaE = -4.874 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.074 kT | heat = -6.970 kT | DeltaE = -6.897 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.233 kT | heat = 14.871 kT | DeltaE = 15.104 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.090 kT | heat = -0.922 kT | DeltaE = -0.833 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.476 kT | heat = -8.877 kT | DeltaE = -9.355 timestep = 1.000 fs | nsteps = 64 | pseudowork = -1.026 kT | heat = -8.806 kT | DeltaE = -9.833 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.838 kT | heat = -22.545 kT | DeltaE = -23.385 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.914 kT | heat = -27.671 kT | DeltaE = -28.588 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.403 kT | heat = -34.090 kT | DeltaE = -34.495 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.712 kT | heat = -22.007 kT | DeltaE = -20.295 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.676 kT | heat = -125.274 kT | DeltaE = -125.951 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.527 kT | heat = -31.876 kT | DeltaE = -28.351 20.073 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.009 kT | heat = 10.964 kT | DeltaE = 10.973 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.021 kT | heat = 19.458 kT | DeltaE = 19.477 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.063 kT | heat = 14.740 kT | DeltaE = 14.803 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.049 kT | heat = 6.622 kT | DeltaE = 6.572 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.181 kT | heat = -47.148 kT | DeltaE = -47.330 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.533 kT | heat = -109.144 kT | DeltaE = -109.678 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.169 kT | heat = -13.563 kT | DeltaE = -13.394 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.650 kT | heat = 113.788 kT | DeltaE = 113.139 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.809 kT | heat = 37.105 kT | DeltaE = 36.296 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.452 kT | heat = 56.817 kT | DeltaE = 55.364 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.227 kT | heat = 50.376 kT | DeltaE = 48.144 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -4.021 kT | heat = 32.028 kT | DeltaE = 27.999 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -6.825 kT | heat = -18.896 kT | DeltaE = -25.718 20.076 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.006 kT | heat = -11.814 kT | DeltaE = -11.821 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.005 kT | heat = -2.943 kT | DeltaE = -2.938 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.118 kT | heat = 37.188 kT | DeltaE = 37.305 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.158 kT | heat = 31.822 kT | DeltaE = 31.663 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.117 kT | heat = 49.141 kT | DeltaE = 49.023 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.378 kT | heat = -4.967 kT | DeltaE = -4.590 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.252 kT | heat = 6.006 kT | DeltaE = 6.257 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.242 kT | heat = -40.285 kT | DeltaE = -40.530 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.741 kT | heat = -11.488 kT | DeltaE = -12.234 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.440 kT | heat = -68.611 kT | DeltaE = -70.058 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.360 kT | heat = 3.506 kT | DeltaE = 1.139 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.453 kT | heat = 114.003 kT | DeltaE = 111.546 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.553 kT | heat = 47.076 kT | DeltaE = 44.517 20.057 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.075 kT | heat = 10.715 kT | DeltaE = 10.790 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.358 kT | heat = 30.201 kT | DeltaE = 30.558 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.655 kT | heat = 50.770 kT | DeltaE = 51.424 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.195 kT | heat = 31.703 kT | DeltaE = 31.508 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.169 kT | heat = 24.091 kT | DeltaE = 24.260 timestep = 2.500 fs | nsteps = 32 | pseudowork = 2.725 kT | heat = 21.834 kT | DeltaE = 24.558 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.974 kT | heat = 81.478 kT | DeltaE = 83.451 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.649 kT | heat = 32.193 kT | DeltaE = 33.840 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.577 kT | heat = 84.831 kT | DeltaE = 85.407 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.705 kT | heat = 27.126 kT | DeltaE = 29.828 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 4.664 kT | heat = -6.535 kT | DeltaE = -1.872 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 4.240 kT | heat = -64.471 kT | DeltaE = -60.231 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -1.459 kT | heat = -104.105 kT | DeltaE = -105.562 20.070 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.057 kT | heat = -26.487 kT | DeltaE = -26.545 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.258 kT | heat = -35.365 kT | DeltaE = -35.108 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.362 kT | heat = -10.756 kT | DeltaE = -10.395 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.558 kT | heat = -7.558 kT | DeltaE = -7.000 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.782 kT | heat = 22.694 kT | DeltaE = 23.475 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.045 kT | heat = 38.967 kT | DeltaE = 40.011 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.747 kT | heat = 10.565 kT | DeltaE = 11.311 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.231 kT | heat = 35.606 kT | DeltaE = 37.837 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.266 kT | heat = -10.539 kT | DeltaE = -8.271 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.257 kT | heat = 24.207 kT | DeltaE = 27.468 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 6.415 kT | heat = 82.784 kT | DeltaE = 89.199 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 9.449 kT | heat = -48.689 kT | DeltaE = -39.235 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 16.916 kT | heat = 29.464 kT | DeltaE = 46.388 20.061 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.119 kT | heat = -21.663 kT | DeltaE = -21.782 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.940 kT | heat = 2.070 kT | DeltaE = 3.010 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.914 kT | heat = -20.076 kT | DeltaE = -17.162 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.460 kT | heat = 3.077 kT | DeltaE = 4.536 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.233 kT | heat = -1.684 kT | DeltaE = -1.453 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.464 kT | heat = 47.633 kT | DeltaE = 51.096 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.520 kT | heat = -70.564 kT | DeltaE = -67.045 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.730 kT | heat = 12.759 kT | DeltaE = 15.489 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.539 kT | heat = 55.761 kT | DeltaE = 58.300 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.251 kT | heat = 4.459 kT | DeltaE = 8.711 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 3.970 kT | heat = -30.219 kT | DeltaE = -26.249 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 15.404 kT | heat = -1.009 kT | DeltaE = 14.397 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 51.157 kT | heat = -3.427 kT | DeltaE = 47.731 20.058 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.189 kT | heat = -11.300 kT | DeltaE = -9.112 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.637 kT | heat = -6.362 kT | DeltaE = -3.725 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.370 kT | heat = 4.239 kT | DeltaE = 8.609 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.957 kT | heat = 32.692 kT | DeltaE = 36.648 timestep = 5.000 fs | nsteps = 16 | pseudowork = 7.623 kT | heat = 68.724 kT | DeltaE = 76.346 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.784 kT | heat = 44.845 kT | DeltaE = 49.629 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.834 kT | heat = 108.832 kT | DeltaE = 116.666 timestep = 5.000 fs | nsteps = 128 | pseudowork = 12.907 kT | heat = 116.392 kT | DeltaE = 129.297 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.309 kT | heat = 70.385 kT | DeltaE = 86.693 timestep = 5.000 fs | nsteps = 512 | pseudowork = 30.686 kT | heat = -45.615 kT | DeltaE = -14.930 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 61.386 kT | heat = -62.681 kT | DeltaE = -1.296 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 112.923 kT | heat = -56.718 kT | DeltaE = 56.200 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 221.004 kT | heat = -170.979 kT | DeltaE = 50.028 20.056 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.468 kT | heat = -4.220 kT | DeltaE = 0.247 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.001 kT | heat = 25.309 kT | DeltaE = 32.310 timestep = 6.000 fs | nsteps = 4 | pseudowork = 8.612 kT | heat = -1.236 kT | DeltaE = 7.375 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.957 kT | heat = 49.470 kT | DeltaE = 57.426 timestep = 6.000 fs | nsteps = 16 | pseudowork = 15.475 kT | heat = 109.122 kT | DeltaE = 124.596 timestep = 6.000 fs | nsteps = 32 | pseudowork = 19.249 kT | heat = 114.198 kT | DeltaE = 133.446 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.902 kT | heat = 43.878 kT | DeltaE = 61.779 timestep = 6.000 fs | nsteps = 128 | pseudowork = 34.379 kT | heat = 92.014 kT | DeltaE = 126.393 timestep = 6.000 fs | nsteps = 256 | pseudowork = 49.114 kT | heat = -51.040 kT | DeltaE = -1.929 timestep = 6.000 fs | nsteps = 512 | pseudowork = 82.852 kT | heat = -17.139 kT | DeltaE = 65.712 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 148.883 kT | heat = -176.964 kT | DeltaE = -28.083 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 303.903 kT | heat = -186.530 kT | DeltaE = 117.372 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 562.157 kT | heat = -432.252 kT | DeltaE = 129.902 20.048 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.983 kT | heat = 28.034 kT | DeltaE = 38.017 timestep = 7.000 fs | nsteps = 2 | pseudowork = 13.291 kT | heat = 45.394 kT | DeltaE = 58.685 timestep = 7.000 fs | nsteps = 4 | pseudowork = 15.645 kT | heat = 46.842 kT | DeltaE = 62.487 timestep = 7.000 fs | nsteps = 8 | pseudowork = 18.436 kT | heat = 73.225 kT | DeltaE = 91.661 timestep = 7.000 fs | nsteps = 16 | pseudowork = 8.310 kT | heat = 52.745 kT | DeltaE = 61.055 timestep = 7.000 fs | nsteps = 32 | pseudowork = 18.813 kT | heat = 87.772 kT | DeltaE = 106.586 timestep = 7.000 fs | nsteps = 64 | pseudowork = 39.699 kT | heat = 80.666 kT | DeltaE = 120.365 timestep = 7.000 fs | nsteps = 128 | pseudowork = 49.836 kT | heat = 63.707 kT | DeltaE = 113.543 timestep = 7.000 fs | nsteps = 256 | pseudowork = 96.932 kT | heat = -3.510 kT | DeltaE = 93.421 timestep = 7.000 fs | nsteps = 512 | pseudowork = 184.087 kT | heat = -154.693 kT | DeltaE = 29.393 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 340.287 kT | heat = -269.171 kT | DeltaE = 71.111 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 671.295 kT | heat = -478.131 kT | DeltaE = 193.160 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1350.212 kT | heat = -1277.412 kT | DeltaE = 72.787 20.043 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 22.886 kT | heat = -6.130 kT | DeltaE = 16.756 timestep = 8.000 fs | nsteps = 2 | pseudowork = 21.478 kT | heat = 16.731 kT | DeltaE = 38.209 timestep = 8.000 fs | nsteps = 4 | pseudowork = 32.587 kT | heat = 49.195 kT | DeltaE = 81.781 timestep = 8.000 fs | nsteps = 8 | pseudowork = 22.863 kT | heat = 29.913 kT | DeltaE = 52.775 timestep = 8.000 fs | nsteps = 16 | pseudowork = 36.144 kT | heat = 26.548 kT | DeltaE = 62.692 timestep = 8.000 fs | nsteps = 32 | pseudowork = 53.681 kT | heat = 110.253 kT | DeltaE = 163.933 timestep = 8.000 fs | nsteps = 64 | pseudowork = 109.073 kT | heat = 66.914 kT | DeltaE = 175.985 timestep = 8.000 fs | nsteps = 128 | pseudowork = 156.174 kT | heat = -48.239 kT | DeltaE = 107.934 timestep = 8.000 fs | nsteps = 256 | pseudowork = 292.770 kT | heat = -179.879 kT | DeltaE = 112.887 timestep = 8.000 fs | nsteps = 512 | pseudowork = 537.187 kT | heat = -461.341 kT | DeltaE = 75.843 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1091.896 kT | heat = -978.072 kT | DeltaE = 113.824 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2217.848 kT | heat = -2113.787 kT | DeltaE = 104.056 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4294.773 kT | heat = -4190.343 kT | DeltaE = 104.434 20.065 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 52.027 kT | heat = 60.324 kT | DeltaE = 112.350 timestep = 9.000 fs | nsteps = 2 | pseudowork = 49.936 kT | heat = 94.956 kT | DeltaE = 144.891 timestep = 9.000 fs | nsteps = 4 | pseudowork = 57.207 kT | heat = 72.039 kT | DeltaE = 129.246 timestep = 9.000 fs | nsteps = 8 | pseudowork = 74.359 kT | heat = 143.154 kT | DeltaE = 217.513 timestep = 9.000 fs | nsteps = 16 | pseudowork = 112.580 kT | heat = 161.972 kT | DeltaE = 274.553 timestep = 9.000 fs | nsteps = 32 | pseudowork = 160.789 kT | heat = 4.436 kT | DeltaE = 165.225 timestep = 9.000 fs | nsteps = 64 | pseudowork = 241.621 kT | heat = -54.746 kT | DeltaE = 186.877 timestep = 9.000 fs | nsteps = 128 | pseudowork = 378.325 kT | heat = -259.462 kT | DeltaE = 118.863 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.982 s 240.907 s elapsed this iteration GHMC sample 45 / 1000 | accepted 9872 / 10000 (98.720 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.030 kT | heat = -4.039 kT | DeltaE = -4.068 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.049 kT | heat = -0.404 kT | DeltaE = -0.453 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.117 kT | heat = -9.496 kT | DeltaE = -9.613 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.183 kT | heat = -34.212 kT | DeltaE = -34.396 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.302 kT | heat = -36.545 kT | DeltaE = -36.846 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.453 kT | heat = -25.374 kT | DeltaE = -25.827 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.209 kT | heat = -53.714 kT | DeltaE = -53.504 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.324 kT | heat = -67.406 kT | DeltaE = -67.082 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.445 kT | heat = -12.285 kT | DeltaE = -11.839 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.145 kT | heat = -33.655 kT | DeltaE = -32.507 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 1.463 kT | heat = -53.756 kT | DeltaE = -52.291 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 8.847 kT | heat = -20.882 kT | DeltaE = -12.035 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 21.311 kT | heat = -61.578 kT | DeltaE = -40.270 20.061 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.008 kT | heat = -2.606 kT | DeltaE = -2.614 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.020 kT | heat = -14.366 kT | DeltaE = -14.385 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.011 kT | heat = 20.403 kT | DeltaE = 20.392 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.006 kT | heat = 34.727 kT | DeltaE = 34.733 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.001 kT | heat = 21.842 kT | DeltaE = 21.841 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.171 kT | heat = 6.725 kT | DeltaE = 6.554 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.908 kT | heat = 29.881 kT | DeltaE = 28.972 timestep = 1.000 fs | nsteps = 128 | pseudowork = -1.171 kT | heat = 22.584 kT | DeltaE = 21.412 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.524 kT | heat = 32.838 kT | DeltaE = 31.311 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.014 kT | heat = 36.567 kT | DeltaE = 35.549 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -2.677 kT | heat = -19.724 kT | DeltaE = -22.401 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -3.437 kT | heat = -5.089 kT | DeltaE = -8.528 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 0.323 kT | heat = 25.170 kT | DeltaE = 25.491 20.072 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.005 kT | heat = -13.223 kT | DeltaE = -13.218 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.061 kT | heat = -22.513 kT | DeltaE = -22.574 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.161 kT | heat = -13.145 kT | DeltaE = -13.306 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.039 kT | heat = 16.281 kT | DeltaE = 16.243 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.086 kT | heat = -44.408 kT | DeltaE = -44.494 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.117 kT | heat = -60.905 kT | DeltaE = -60.787 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.783 kT | heat = -9.002 kT | DeltaE = -8.219 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.604 kT | heat = -1.606 kT | DeltaE = -1.001 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.167 kT | heat = 11.080 kT | DeltaE = 12.247 timestep = 1.500 fs | nsteps = 512 | pseudowork = 2.201 kT | heat = -21.371 kT | DeltaE = -19.171 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 2.799 kT | heat = -6.010 kT | DeltaE = -3.208 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 3.806 kT | heat = 18.282 kT | DeltaE = 22.094 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 1.793 kT | heat = 53.863 kT | DeltaE = 55.656 20.436 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.002 kT | heat = 9.549 kT | DeltaE = 9.551 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.032 kT | heat = -1.205 kT | DeltaE = -1.237 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.128 kT | heat = 6.418 kT | DeltaE = 6.545 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.399 kT | heat = 9.460 kT | DeltaE = 9.860 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.348 kT | heat = -7.879 kT | DeltaE = -7.531 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.769 kT | heat = 29.981 kT | DeltaE = 30.750 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.301 kT | heat = 47.515 kT | DeltaE = 47.817 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.287 kT | heat = 18.904 kT | DeltaE = 19.193 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.654 kT | heat = 2.320 kT | DeltaE = 2.975 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.549 kT | heat = -15.658 kT | DeltaE = -15.108 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.124 kT | heat = 37.508 kT | DeltaE = 37.631 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 2.018 kT | heat = 59.011 kT | DeltaE = 61.027 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.462 kT | heat = -38.760 kT | DeltaE = -40.228 20.079 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.107 kT | heat = -29.130 kT | DeltaE = -29.236 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.189 kT | heat = -25.418 kT | DeltaE = -25.607 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.145 kT | heat = -51.962 kT | DeltaE = -51.817 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.156 kT | heat = -110.656 kT | DeltaE = -110.499 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.833 kT | heat = 4.405 kT | DeltaE = 5.239 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.026 kT | heat = -5.545 kT | DeltaE = -4.519 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.126 kT | heat = 4.209 kT | DeltaE = 5.337 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.958 kT | heat = 8.979 kT | DeltaE = 9.937 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.936 kT | heat = 38.674 kT | DeltaE = 40.610 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.929 kT | heat = 35.909 kT | DeltaE = 36.842 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.531 kT | heat = -7.240 kT | DeltaE = -3.705 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.293 kT | heat = 14.471 kT | DeltaE = 14.767 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 6.009 kT | heat = 26.500 kT | DeltaE = 32.509 20.063 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.034 kT | heat = -23.741 kT | DeltaE = -23.774 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.075 kT | heat = -46.165 kT | DeltaE = -46.089 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.384 kT | heat = -65.331 kT | DeltaE = -64.946 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.749 kT | heat = -72.904 kT | DeltaE = -72.155 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.411 kT | heat = -77.833 kT | DeltaE = -77.421 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.321 kT | heat = -4.011 kT | DeltaE = -3.689 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.046 kT | heat = 26.127 kT | DeltaE = 27.172 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.000 kT | heat = 20.410 kT | DeltaE = 21.409 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.219 kT | heat = -7.988 kT | DeltaE = -5.770 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.483 kT | heat = 4.732 kT | DeltaE = 8.213 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 6.217 kT | heat = 91.742 kT | DeltaE = 97.956 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 12.721 kT | heat = 12.578 kT | DeltaE = 25.294 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 16.604 kT | heat = -38.532 kT | DeltaE = -21.927 20.430 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.226 kT | heat = -54.145 kT | DeltaE = -53.918 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.600 kT | heat = -64.765 kT | DeltaE = -63.165 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.827 kT | heat = -47.311 kT | DeltaE = -46.483 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.983 kT | heat = -49.789 kT | DeltaE = -48.806 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.771 kT | heat = -16.293 kT | DeltaE = -13.522 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.798 kT | heat = 12.727 kT | DeltaE = 16.525 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.866 kT | heat = -57.848 kT | DeltaE = -55.983 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.259 kT | heat = 63.848 kT | DeltaE = 68.108 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.351 kT | heat = 10.395 kT | DeltaE = 13.745 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.079 kT | heat = 5.713 kT | DeltaE = 11.792 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 9.500 kT | heat = 61.547 kT | DeltaE = 71.045 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 29.068 kT | heat = 54.317 kT | DeltaE = 83.381 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 53.385 kT | heat = -70.988 kT | DeltaE = -17.600 20.060 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.656 kT | heat = -3.087 kT | DeltaE = -1.431 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.358 kT | heat = 7.148 kT | DeltaE = 10.505 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.215 kT | heat = 29.312 kT | DeltaE = 31.527 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.249 kT | heat = -24.216 kT | DeltaE = -22.966 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.282 kT | heat = -18.801 kT | DeltaE = -14.519 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.495 kT | heat = 93.358 kT | DeltaE = 98.852 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.122 kT | heat = 52.384 kT | DeltaE = 59.506 timestep = 5.000 fs | nsteps = 128 | pseudowork = 13.524 kT | heat = 104.556 kT | DeltaE = 118.081 timestep = 5.000 fs | nsteps = 256 | pseudowork = 22.432 kT | heat = -9.651 kT | DeltaE = 12.782 timestep = 5.000 fs | nsteps = 512 | pseudowork = 34.481 kT | heat = 20.743 kT | DeltaE = 55.225 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 58.120 kT | heat = 52.760 kT | DeltaE = 110.883 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 91.683 kT | heat = -46.247 kT | DeltaE = 45.438 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 196.668 kT | heat = -163.035 kT | DeltaE = 33.640 20.063 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.437 kT | heat = -49.017 kT | DeltaE = -47.579 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.756 kT | heat = -17.765 kT | DeltaE = -12.009 timestep = 6.000 fs | nsteps = 4 | pseudowork = 11.479 kT | heat = 34.664 kT | DeltaE = 46.143 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.581 kT | heat = -20.579 kT | DeltaE = -14.998 timestep = 6.000 fs | nsteps = 16 | pseudowork = 12.399 kT | heat = 5.648 kT | DeltaE = 18.047 timestep = 6.000 fs | nsteps = 32 | pseudowork = 16.697 kT | heat = 54.005 kT | DeltaE = 70.702 timestep = 6.000 fs | nsteps = 64 | pseudowork = 11.819 kT | heat = 8.965 kT | DeltaE = 20.783 timestep = 6.000 fs | nsteps = 128 | pseudowork = 29.194 kT | heat = 12.409 kT | DeltaE = 41.603 timestep = 6.000 fs | nsteps = 256 | pseudowork = 61.219 kT | heat = 2.652 kT | DeltaE = 63.870 timestep = 6.000 fs | nsteps = 512 | pseudowork = 83.810 kT | heat = 49.593 kT | DeltaE = 133.400 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 181.138 kT | heat = -72.591 kT | DeltaE = 108.546 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 307.634 kT | heat = -177.259 kT | DeltaE = 130.374 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 581.963 kT | heat = -456.189 kT | DeltaE = 125.767 20.418 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 14.700 kT | heat = 0.507 kT | DeltaE = 15.207 timestep = 7.000 fs | nsteps = 2 | pseudowork = 15.749 kT | heat = -2.213 kT | DeltaE = 13.536 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.875 kT | heat = 21.968 kT | DeltaE = 30.843 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.980 kT | heat = 22.529 kT | DeltaE = 36.509 timestep = 7.000 fs | nsteps = 16 | pseudowork = 17.471 kT | heat = 7.196 kT | DeltaE = 24.666 timestep = 7.000 fs | nsteps = 32 | pseudowork = 23.872 kT | heat = 69.099 kT | DeltaE = 92.972 timestep = 7.000 fs | nsteps = 64 | pseudowork = 28.896 kT | heat = -73.477 kT | DeltaE = -44.581 timestep = 7.000 fs | nsteps = 128 | pseudowork = 58.456 kT | heat = -12.154 kT | DeltaE = 46.302 timestep = 7.000 fs | nsteps = 256 | pseudowork = 108.198 kT | heat = -27.964 kT | DeltaE = 80.234 timestep = 7.000 fs | nsteps = 512 | pseudowork = 190.954 kT | heat = -113.219 kT | DeltaE = 77.736 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 380.482 kT | heat = -294.795 kT | DeltaE = 85.687 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 771.060 kT | heat = -704.351 kT | DeltaE = 66.709 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1598.036 kT | heat = -1444.700 kT | DeltaE = 153.337 20.113 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 27.509 kT | heat = -10.452 kT | DeltaE = 17.057 timestep = 8.000 fs | nsteps = 2 | pseudowork = 14.610 kT | heat = 0.899 kT | DeltaE = 15.509 timestep = 8.000 fs | nsteps = 4 | pseudowork = 26.072 kT | heat = 44.385 kT | DeltaE = 70.458 timestep = 8.000 fs | nsteps = 8 | pseudowork = 41.953 kT | heat = 17.223 kT | DeltaE = 59.177 timestep = 8.000 fs | nsteps = 16 | pseudowork = 58.593 kT | heat = 57.499 kT | DeltaE = 116.091 timestep = 8.000 fs | nsteps = 32 | pseudowork = 59.422 kT | heat = 79.371 kT | DeltaE = 138.791 timestep = 8.000 fs | nsteps = 64 | pseudowork = 83.220 kT | heat = -19.152 kT | DeltaE = 64.066 timestep = 8.000 fs | nsteps = 128 | pseudowork = 137.160 kT | heat = -14.664 kT | DeltaE = 122.493 timestep = 8.000 fs | nsteps = 256 | pseudowork = 271.652 kT | heat = -140.019 kT | DeltaE = 131.632 timestep = 8.000 fs | nsteps = 512 | pseudowork = 523.469 kT | heat = -356.024 kT | DeltaE = 167.445 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 984.040 kT | heat = -848.353 kT | DeltaE = 135.685 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1989.885 kT | heat = -1753.872 kT | DeltaE = 236.009 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3957.789 kT | heat = -3815.246 kT | DeltaE = 142.538 20.109 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 53.968 kT | heat = 18.914 kT | DeltaE = 72.882 timestep = 9.000 fs | nsteps = 2 | pseudowork = 47.828 kT | heat = 32.903 kT | DeltaE = 80.731 timestep = 9.000 fs | nsteps = 4 | pseudowork = 73.928 kT | heat = 58.174 kT | DeltaE = 132.102 timestep = 9.000 fs | nsteps = 8 | pseudowork = 76.521 kT | heat = 17.119 kT | DeltaE = 93.640 timestep = 9.000 fs | nsteps = 16 | pseudowork = 90.161 kT | heat = 41.577 kT | DeltaE = 131.738 timestep = 9.000 fs | nsteps = 32 | pseudowork = 143.764 kT | heat = 19.155 kT | DeltaE = 162.920 timestep = 9.000 fs | nsteps = 64 | pseudowork = 249.069 kT | heat = -140.396 kT | DeltaE = 108.674 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.381 s 242.539 s elapsed this iteration GHMC sample 46 / 1000 | accepted 9909 / 10000 (99.090 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.023 kT | heat = -9.853 kT | DeltaE = -9.876 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.033 kT | heat = -23.186 kT | DeltaE = -23.219 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.076 kT | heat = -14.674 kT | DeltaE = -14.751 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.202 kT | heat = -38.163 kT | DeltaE = -38.364 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.047 kT | heat = -38.979 kT | DeltaE = -39.025 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.005 kT | heat = 6.085 kT | DeltaE = 6.079 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.573 kT | heat = -75.718 kT | DeltaE = -75.146 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.597 kT | heat = -58.416 kT | DeltaE = -57.821 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.722 kT | heat = -89.426 kT | DeltaE = -87.705 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.613 kT | heat = -17.937 kT | DeltaE = -15.325 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 2.910 kT | heat = -24.181 kT | DeltaE = -21.274 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 7.582 kT | heat = -45.451 kT | DeltaE = -37.869 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 19.132 kT | heat = -27.503 kT | DeltaE = -8.371 20.108 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.008 kT | heat = -10.655 kT | DeltaE = -10.663 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.022 kT | heat = -24.569 kT | DeltaE = -24.591 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.099 kT | heat = -26.373 kT | DeltaE = -26.472 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.137 kT | heat = -44.788 kT | DeltaE = -44.924 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.210 kT | heat = -33.666 kT | DeltaE = -33.876 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.397 kT | heat = 22.510 kT | DeltaE = 22.113 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.782 kT | heat = 2.686 kT | DeltaE = 1.903 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.301 kT | heat = -77.128 kT | DeltaE = -77.429 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.585 kT | heat = 18.785 kT | DeltaE = 18.199 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.071 kT | heat = 7.496 kT | DeltaE = 7.566 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.771 kT | heat = 15.979 kT | DeltaE = 18.751 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.169 kT | heat = -91.954 kT | DeltaE = -93.120 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -1.594 kT | heat = 51.941 kT | DeltaE = 50.353 20.034 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.038 kT | heat = 6.641 kT | DeltaE = 6.679 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.084 kT | heat = -14.272 kT | DeltaE = -14.188 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.088 kT | heat = 3.825 kT | DeltaE = 3.914 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.217 kT | heat = -48.790 kT | DeltaE = -48.573 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.277 kT | heat = -36.199 kT | DeltaE = -35.922 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.246 kT | heat = -5.697 kT | DeltaE = -5.451 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.640 kT | heat = -85.635 kT | DeltaE = -84.994 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.595 kT | heat = -84.069 kT | DeltaE = -84.663 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.216 kT | heat = 12.762 kT | DeltaE = 12.978 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.866 kT | heat = -52.568 kT | DeltaE = -53.432 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.583 kT | heat = -30.472 kT | DeltaE = -33.053 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.938 kT | heat = -64.852 kT | DeltaE = -68.785 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -4.050 kT | heat = 6.941 kT | DeltaE = 2.887 20.074 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.322 kT | heat = -38.750 kT | DeltaE = -39.072 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.242 kT | heat = -35.808 kT | DeltaE = -36.050 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.238 kT | heat = -8.714 kT | DeltaE = -8.952 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.312 kT | heat = 13.448 kT | DeltaE = 13.138 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.112 kT | heat = 9.376 kT | DeltaE = 9.489 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.062 kT | heat = -19.457 kT | DeltaE = -19.518 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.477 kT | heat = 19.364 kT | DeltaE = 18.887 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.786 kT | heat = -67.406 kT | DeltaE = -66.619 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.387 kT | heat = -48.359 kT | DeltaE = -47.971 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.892 kT | heat = -62.494 kT | DeltaE = -61.603 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.719 kT | heat = -26.572 kT | DeltaE = -27.291 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.114 kT | heat = -13.715 kT | DeltaE = -14.828 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.379 kT | heat = 63.434 kT | DeltaE = 60.058 20.082 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.128 kT | heat = 3.955 kT | DeltaE = 4.082 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.386 kT | heat = -9.338 kT | DeltaE = -8.952 timestep = 2.500 fs | nsteps = 4 | pseudowork = 1.032 kT | heat = 26.532 kT | DeltaE = 27.564 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.661 kT | heat = -20.641 kT | DeltaE = -19.981 timestep = 2.500 fs | nsteps = 16 | pseudowork = 1.110 kT | heat = -31.041 kT | DeltaE = -29.932 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.786 kT | heat = -56.052 kT | DeltaE = -54.265 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.874 kT | heat = -9.962 kT | DeltaE = -8.089 timestep = 2.500 fs | nsteps = 128 | pseudowork = 2.205 kT | heat = -60.451 kT | DeltaE = -58.247 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.839 kT | heat = -89.464 kT | DeltaE = -88.627 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.940 kT | heat = -41.091 kT | DeltaE = -40.154 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.104 kT | heat = 37.383 kT | DeltaE = 37.485 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.199 kT | heat = -16.955 kT | DeltaE = -16.756 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 3.807 kT | heat = -15.842 kT | DeltaE = -12.032 20.080 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.122 kT | heat = -28.611 kT | DeltaE = -28.489 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.645 kT | heat = -60.671 kT | DeltaE = -60.026 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.400 kT | heat = -57.449 kT | DeltaE = -56.048 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.420 kT | heat = -34.727 kT | DeltaE = -34.307 timestep = 3.000 fs | nsteps = 16 | pseudowork = 2.501 kT | heat = -4.434 kT | DeltaE = -1.933 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.056 kT | heat = -89.294 kT | DeltaE = -89.240 timestep = 3.000 fs | nsteps = 64 | pseudowork = 2.494 kT | heat = 41.218 kT | DeltaE = 43.710 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.731 kT | heat = 52.671 kT | DeltaE = 53.400 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.500 kT | heat = -2.432 kT | DeltaE = -0.935 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.046 kT | heat = -12.822 kT | DeltaE = -9.777 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.749 kT | heat = -11.613 kT | DeltaE = -8.869 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.390 kT | heat = 80.168 kT | DeltaE = 87.558 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 8.362 kT | heat = -52.679 kT | DeltaE = -44.313 20.088 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.487 kT | heat = -0.997 kT | DeltaE = -0.510 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.919 kT | heat = 3.761 kT | DeltaE = 6.680 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.159 kT | heat = -0.622 kT | DeltaE = 2.536 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.704 kT | heat = -17.087 kT | DeltaE = -15.383 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.088 kT | heat = -49.629 kT | DeltaE = -47.541 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.603 kT | heat = -48.344 kT | DeltaE = -44.741 timestep = 4.000 fs | nsteps = 64 | pseudowork = 5.450 kT | heat = 68.891 kT | DeltaE = 74.342 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.185 kT | heat = -38.208 kT | DeltaE = -35.022 timestep = 4.000 fs | nsteps = 256 | pseudowork = 11.331 kT | heat = 97.274 kT | DeltaE = 108.604 timestep = 4.000 fs | nsteps = 512 | pseudowork = 13.686 kT | heat = 56.810 kT | DeltaE = 70.492 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 14.959 kT | heat = 22.095 kT | DeltaE = 37.051 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 18.423 kT | heat = 16.431 kT | DeltaE = 34.850 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 59.646 kT | heat = 17.231 kT | DeltaE = 76.872 20.089 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.064 kT | heat = -7.751 kT | DeltaE = -5.686 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.078 kT | heat = -33.288 kT | DeltaE = -28.210 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.908 kT | heat = -4.543 kT | DeltaE = -0.635 timestep = 5.000 fs | nsteps = 8 | pseudowork = 6.931 kT | heat = -13.694 kT | DeltaE = -6.763 timestep = 5.000 fs | nsteps = 16 | pseudowork = 8.138 kT | heat = 32.712 kT | DeltaE = 40.849 timestep = 5.000 fs | nsteps = 32 | pseudowork = 8.520 kT | heat = 32.739 kT | DeltaE = 41.257 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.068 kT | heat = -50.793 kT | DeltaE = -42.726 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.806 kT | heat = -2.887 kT | DeltaE = 7.918 timestep = 5.000 fs | nsteps = 256 | pseudowork = 15.967 kT | heat = -78.886 kT | DeltaE = -62.920 timestep = 5.000 fs | nsteps = 512 | pseudowork = 36.443 kT | heat = -36.795 kT | DeltaE = -0.352 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 64.653 kT | heat = 31.647 kT | DeltaE = 96.303 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 105.689 kT | heat = -171.585 kT | DeltaE = -65.894 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 201.292 kT | heat = -127.532 kT | DeltaE = 73.763 20.077 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.445 kT | heat = -0.265 kT | DeltaE = 4.181 timestep = 6.000 fs | nsteps = 2 | pseudowork = 10.537 kT | heat = -5.283 kT | DeltaE = 5.255 timestep = 6.000 fs | nsteps = 4 | pseudowork = 11.709 kT | heat = 6.663 kT | DeltaE = 18.372 timestep = 6.000 fs | nsteps = 8 | pseudowork = 15.719 kT | heat = 4.832 kT | DeltaE = 20.551 timestep = 6.000 fs | nsteps = 16 | pseudowork = 15.665 kT | heat = 1.931 kT | DeltaE = 17.597 timestep = 6.000 fs | nsteps = 32 | pseudowork = 19.332 kT | heat = -1.637 kT | DeltaE = 17.695 timestep = 6.000 fs | nsteps = 64 | pseudowork = 21.478 kT | heat = 31.715 kT | DeltaE = 53.193 timestep = 6.000 fs | nsteps = 128 | pseudowork = 34.192 kT | heat = -6.960 kT | DeltaE = 27.231 timestep = 6.000 fs | nsteps = 256 | pseudowork = 48.337 kT | heat = -45.729 kT | DeltaE = 2.607 timestep = 6.000 fs | nsteps = 512 | pseudowork = 74.714 kT | heat = -94.545 kT | DeltaE = -19.834 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 171.474 kT | heat = -127.173 kT | DeltaE = 44.296 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 310.246 kT | heat = -233.851 kT | DeltaE = 76.389 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 562.550 kT | heat = -573.410 kT | DeltaE = -10.866 20.057 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 16.209 kT | heat = -7.417 kT | DeltaE = 8.792 timestep = 7.000 fs | nsteps = 2 | pseudowork = 13.996 kT | heat = 9.813 kT | DeltaE = 23.810 timestep = 7.000 fs | nsteps = 4 | pseudowork = 28.407 kT | heat = -2.978 kT | DeltaE = 25.428 timestep = 7.000 fs | nsteps = 8 | pseudowork = 14.587 kT | heat = -24.731 kT | DeltaE = -10.144 timestep = 7.000 fs | nsteps = 16 | pseudowork = 20.523 kT | heat = -8.018 kT | DeltaE = 12.504 timestep = 7.000 fs | nsteps = 32 | pseudowork = 34.082 kT | heat = -46.966 kT | DeltaE = -12.885 timestep = 7.000 fs | nsteps = 64 | pseudowork = 49.712 kT | heat = -56.866 kT | DeltaE = -7.155 timestep = 7.000 fs | nsteps = 128 | pseudowork = 67.251 kT | heat = -55.397 kT | DeltaE = 11.852 timestep = 7.000 fs | nsteps = 256 | pseudowork = 122.557 kT | heat = -39.796 kT | DeltaE = 82.760 timestep = 7.000 fs | nsteps = 512 | pseudowork = 212.124 kT | heat = -144.123 kT | DeltaE = 68.002 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 379.647 kT | heat = -216.534 kT | DeltaE = 163.113 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 703.956 kT | heat = -633.606 kT | DeltaE = 70.353 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1489.963 kT | heat = -1427.739 kT | DeltaE = 62.230 20.051 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 30.626 kT | heat = -15.565 kT | DeltaE = 15.061 timestep = 8.000 fs | nsteps = 2 | pseudowork = 28.408 kT | heat = -13.952 kT | DeltaE = 14.455 timestep = 8.000 fs | nsteps = 4 | pseudowork = 35.669 kT | heat = 65.796 kT | DeltaE = 101.465 timestep = 8.000 fs | nsteps = 8 | pseudowork = 37.778 kT | heat = 1.961 kT | DeltaE = 39.739 timestep = 8.000 fs | nsteps = 16 | pseudowork = 54.467 kT | heat = 96.255 kT | DeltaE = 150.722 timestep = 8.000 fs | nsteps = 32 | pseudowork = 76.167 kT | heat = 76.014 kT | DeltaE = 152.181 timestep = 8.000 fs | nsteps = 64 | pseudowork = 104.694 kT | heat = -45.666 kT | DeltaE = 59.028 timestep = 8.000 fs | nsteps = 128 | pseudowork = 169.763 kT | heat = -97.451 kT | DeltaE = 72.312 timestep = 8.000 fs | nsteps = 256 | pseudowork = 313.896 kT | heat = -246.514 kT | DeltaE = 67.381 timestep = 8.000 fs | nsteps = 512 | pseudowork = 598.317 kT | heat = -469.321 kT | DeltaE = 128.998 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1103.581 kT | heat = -1023.083 kT | DeltaE = 80.498 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2162.952 kT | heat = -2105.772 kT | DeltaE = 57.175 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4215.417 kT | heat = -4068.028 kT | DeltaE = 147.396 20.096 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 51.454 kT | heat = 23.472 kT | DeltaE = 74.926 timestep = 9.000 fs | nsteps = 2 | pseudowork = 64.109 kT | heat = 64.366 kT | DeltaE = 128.476 timestep = 9.000 fs | nsteps = 4 | pseudowork = 65.542 kT | heat = 11.480 kT | DeltaE = 77.022 timestep = 9.000 fs | nsteps = 8 | pseudowork = 85.299 kT | heat = 43.900 kT | DeltaE = 129.199 timestep = 9.000 fs | nsteps = 16 | pseudowork = 95.055 kT | heat = 23.832 kT | DeltaE = 118.887 timestep = 9.000 fs | nsteps = 32 | pseudowork = 186.911 kT | heat = 11.250 kT | DeltaE = 198.160 timestep = 9.000 fs | nsteps = 64 | pseudowork = 303.508 kT | heat = -149.405 kT | DeltaE = 154.103 timestep = 9.000 fs | nsteps = 128 | pseudowork = 464.328 kT | heat = -328.304 kT | DeltaE = 136.025 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.998 s 241.084 s elapsed this iteration GHMC sample 47 / 1000 | accepted 9910 / 10000 (99.100 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.020 kT | heat = 24.800 kT | DeltaE = 24.778 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.074 kT | heat = 16.892 kT | DeltaE = 16.818 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.131 kT | heat = 15.271 kT | DeltaE = 15.139 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.176 kT | heat = 4.286 kT | DeltaE = 4.110 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.197 kT | heat = 26.109 kT | DeltaE = 25.913 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.225 kT | heat = -15.831 kT | DeltaE = -15.607 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.787 kT | heat = -4.412 kT | DeltaE = -3.626 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.745 kT | heat = 16.383 kT | DeltaE = 17.128 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.143 kT | heat = -4.333 kT | DeltaE = -2.192 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.342 kT | heat = 2.479 kT | DeltaE = 6.817 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.375 kT | heat = -14.331 kT | DeltaE = -6.955 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.632 kT | heat = -8.169 kT | DeltaE = 2.466 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 19.882 kT | heat = 21.514 kT | DeltaE = 41.404 20.069 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.009 kT | heat = -9.373 kT | DeltaE = -9.383 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.040 kT | heat = -17.672 kT | DeltaE = -17.712 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.098 kT | heat = -10.296 kT | DeltaE = -10.393 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.241 kT | heat = 28.428 kT | DeltaE = 28.187 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.468 kT | heat = 6.236 kT | DeltaE = 5.766 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.796 kT | heat = -9.332 kT | DeltaE = -10.128 timestep = 1.000 fs | nsteps = 64 | pseudowork = -1.255 kT | heat = -2.393 kT | DeltaE = -3.649 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.530 kT | heat = 58.713 kT | DeltaE = 58.181 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.797 kT | heat = 20.367 kT | DeltaE = 19.568 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.476 kT | heat = 24.188 kT | DeltaE = 23.707 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.554 kT | heat = -70.997 kT | DeltaE = -70.452 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.606 kT | heat = 61.137 kT | DeltaE = 63.737 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.661 kT | heat = -15.810 kT | DeltaE = -12.163 20.438 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.007 kT | heat = 1.600 kT | DeltaE = 1.607 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.017 kT | heat = 0.164 kT | DeltaE = 0.181 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.072 kT | heat = 7.489 kT | DeltaE = 7.417 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.356 kT | heat = 28.731 kT | DeltaE = 28.375 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.022 kT | heat = 31.806 kT | DeltaE = 31.783 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.197 kT | heat = 32.241 kT | DeltaE = 32.439 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.192 kT | heat = 16.130 kT | DeltaE = 15.938 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.044 kT | heat = -16.182 kT | DeltaE = -16.229 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.306 kT | heat = 46.742 kT | DeltaE = 46.435 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.689 kT | heat = -28.746 kT | DeltaE = -28.056 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.264 kT | heat = -31.254 kT | DeltaE = -31.516 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.479 kT | heat = -52.378 kT | DeltaE = -53.852 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.252 kT | heat = 34.059 kT | DeltaE = 32.816 20.069 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.101 kT | heat = 21.009 kT | DeltaE = 21.110 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.115 kT | heat = -13.334 kT | DeltaE = -13.219 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.108 kT | heat = -17.250 kT | DeltaE = -17.358 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.374 kT | heat = 3.491 kT | DeltaE = 3.118 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.501 kT | heat = 7.892 kT | DeltaE = 7.391 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.506 kT | heat = -61.402 kT | DeltaE = -61.908 timestep = 2.000 fs | nsteps = 64 | pseudowork = -1.227 kT | heat = -3.783 kT | DeltaE = -5.009 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.803 kT | heat = 26.462 kT | DeltaE = 25.658 timestep = 2.000 fs | nsteps = 256 | pseudowork = -2.187 kT | heat = 4.449 kT | DeltaE = 2.262 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.220 kT | heat = 52.942 kT | DeltaE = 50.722 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.677 kT | heat = 37.387 kT | DeltaE = 35.708 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.398 kT | heat = -32.886 kT | DeltaE = -36.289 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -8.493 kT | heat = -12.517 kT | DeltaE = -21.011 20.078 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.222 kT | heat = -2.431 kT | DeltaE = -2.209 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.281 kT | heat = -8.731 kT | DeltaE = -8.450 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.190 kT | heat = 15.434 kT | DeltaE = 15.623 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.113 kT | heat = 6.009 kT | DeltaE = 6.121 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.979 kT | heat = -18.183 kT | DeltaE = -19.161 timestep = 2.500 fs | nsteps = 32 | pseudowork = -1.108 kT | heat = -24.276 kT | DeltaE = -25.383 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.103 kT | heat = 50.695 kT | DeltaE = 50.591 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.828 kT | heat = -11.173 kT | DeltaE = -12.002 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.376 kT | heat = 22.673 kT | DeltaE = 22.297 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.087 kT | heat = 39.981 kT | DeltaE = 40.070 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.103 kT | heat = 76.781 kT | DeltaE = 76.680 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.435 kT | heat = -36.641 kT | DeltaE = -36.203 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 8.330 kT | heat = -6.583 kT | DeltaE = 1.752 20.078 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.418 kT | heat = 11.016 kT | DeltaE = 11.433 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.366 kT | heat = 29.916 kT | DeltaE = 30.281 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.078 kT | heat = 5.696 kT | DeltaE = 5.617 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.072 kT | heat = -14.681 kT | DeltaE = -14.610 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.888 kT | heat = 1.112 kT | DeltaE = 0.224 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.029 kT | heat = -11.098 kT | DeltaE = -11.127 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.266 kT | heat = 10.947 kT | DeltaE = 10.681 timestep = 3.000 fs | nsteps = 128 | pseudowork = 3.881 kT | heat = 14.172 kT | DeltaE = 18.052 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.894 kT | heat = 44.725 kT | DeltaE = 47.618 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.500 kT | heat = -66.170 kT | DeltaE = -63.672 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.942 kT | heat = -25.299 kT | DeltaE = -21.359 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.714 kT | heat = -71.948 kT | DeltaE = -69.235 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 7.392 kT | heat = 5.178 kT | DeltaE = 12.560 20.087 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.011 kT | heat = 5.120 kT | DeltaE = 6.131 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.890 kT | heat = 16.320 kT | DeltaE = 17.210 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.188 kT | heat = 60.539 kT | DeltaE = 60.350 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.239 kT | heat = 57.787 kT | DeltaE = 60.026 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.331 kT | heat = 12.043 kT | DeltaE = 13.374 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.306 kT | heat = -9.888 kT | DeltaE = -9.582 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.324 kT | heat = 7.856 kT | DeltaE = 9.179 timestep = 4.000 fs | nsteps = 128 | pseudowork = -3.089 kT | heat = 51.437 kT | DeltaE = 48.348 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.143 kT | heat = 31.591 kT | DeltaE = 33.735 timestep = 4.000 fs | nsteps = 512 | pseudowork = 0.333 kT | heat = -90.875 kT | DeltaE = -90.542 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 8.745 kT | heat = -44.843 kT | DeltaE = -36.098 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 20.269 kT | heat = 10.717 kT | DeltaE = 30.990 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 43.148 kT | heat = -44.433 kT | DeltaE = -1.285 20.079 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.808 kT | heat = -27.731 kT | DeltaE = -25.924 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.442 kT | heat = 12.658 kT | DeltaE = 13.100 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.973 kT | heat = 40.678 kT | DeltaE = 43.650 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.352 kT | heat = 49.914 kT | DeltaE = 53.266 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.530 kT | heat = 7.252 kT | DeltaE = 8.782 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.515 kT | heat = 73.042 kT | DeltaE = 75.557 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.265 kT | heat = 76.148 kT | DeltaE = 82.414 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.304 kT | heat = 74.903 kT | DeltaE = 81.206 timestep = 5.000 fs | nsteps = 256 | pseudowork = 8.118 kT | heat = 54.064 kT | DeltaE = 62.184 timestep = 5.000 fs | nsteps = 512 | pseudowork = 23.265 kT | heat = 46.715 kT | DeltaE = 69.981 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 40.459 kT | heat = -38.691 kT | DeltaE = 1.768 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 95.894 kT | heat = -89.089 kT | DeltaE = 6.807 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 210.317 kT | heat = -173.624 kT | DeltaE = 36.684 20.433 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 6.387 kT | heat = 38.814 kT | DeltaE = 45.200 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.326 kT | heat = 46.937 kT | DeltaE = 52.263 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.715 kT | heat = 19.249 kT | DeltaE = 22.964 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.252 kT | heat = 78.799 kT | DeltaE = 87.051 timestep = 6.000 fs | nsteps = 16 | pseudowork = 5.788 kT | heat = -19.279 kT | DeltaE = -13.491 timestep = 6.000 fs | nsteps = 32 | pseudowork = 1.728 kT | heat = 17.482 kT | DeltaE = 19.210 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.405 kT | heat = 47.790 kT | DeltaE = 62.195 timestep = 6.000 fs | nsteps = 128 | pseudowork = 20.969 kT | heat = 52.531 kT | DeltaE = 73.499 timestep = 6.000 fs | nsteps = 256 | pseudowork = 29.321 kT | heat = -1.920 kT | DeltaE = 27.400 timestep = 6.000 fs | nsteps = 512 | pseudowork = 61.583 kT | heat = -44.102 kT | DeltaE = 17.480 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 138.876 kT | heat = -35.856 kT | DeltaE = 103.022 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 265.296 kT | heat = -173.412 kT | DeltaE = 91.886 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 502.634 kT | heat = -505.370 kT | DeltaE = -2.731 20.072 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.931 kT | heat = 45.122 kT | DeltaE = 57.053 timestep = 7.000 fs | nsteps = 2 | pseudowork = 10.267 kT | heat = 69.182 kT | DeltaE = 79.449 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.789 kT | heat = 46.381 kT | DeltaE = 55.169 timestep = 7.000 fs | nsteps = 8 | pseudowork = 3.504 kT | heat = 3.555 kT | DeltaE = 7.059 timestep = 7.000 fs | nsteps = 16 | pseudowork = 9.035 kT | heat = 63.911 kT | DeltaE = 72.946 timestep = 7.000 fs | nsteps = 32 | pseudowork = 6.045 kT | heat = 68.108 kT | DeltaE = 74.152 timestep = 7.000 fs | nsteps = 64 | pseudowork = 32.316 kT | heat = 85.519 kT | DeltaE = 117.834 timestep = 7.000 fs | nsteps = 128 | pseudowork = 58.940 kT | heat = 62.004 kT | DeltaE = 120.942 timestep = 7.000 fs | nsteps = 256 | pseudowork = 91.605 kT | heat = 44.880 kT | DeltaE = 136.482 timestep = 7.000 fs | nsteps = 512 | pseudowork = 210.614 kT | heat = -123.442 kT | DeltaE = 87.168 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 392.680 kT | heat = -236.547 kT | DeltaE = 156.132 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 781.342 kT | heat = -662.986 kT | DeltaE = 118.352 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1491.356 kT | heat = -1410.342 kT | DeltaE = 81.006 20.085 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 23.788 kT | heat = 60.622 kT | DeltaE = 84.409 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.492 kT | heat = 57.859 kT | DeltaE = 74.351 timestep = 8.000 fs | nsteps = 4 | pseudowork = 25.674 kT | heat = 25.812 kT | DeltaE = 51.485 timestep = 8.000 fs | nsteps = 8 | pseudowork = 43.143 kT | heat = 78.142 kT | DeltaE = 121.284 timestep = 8.000 fs | nsteps = 16 | pseudowork = 43.779 kT | heat = 77.608 kT | DeltaE = 121.386 timestep = 8.000 fs | nsteps = 32 | pseudowork = 49.960 kT | heat = 57.721 kT | DeltaE = 107.681 timestep = 8.000 fs | nsteps = 64 | pseudowork = 84.243 kT | heat = -34.956 kT | DeltaE = 49.287 timestep = 8.000 fs | nsteps = 128 | pseudowork = 155.499 kT | heat = -63.265 kT | DeltaE = 92.233 timestep = 8.000 fs | nsteps = 256 | pseudowork = 245.480 kT | heat = -163.696 kT | DeltaE = 81.782 timestep = 8.000 fs | nsteps = 512 | pseudowork = 490.384 kT | heat = -348.950 kT | DeltaE = 141.432 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 924.096 kT | heat = -688.178 kT | DeltaE = 235.914 timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.412 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 34.440 kT | heat = 19.858 kT | DeltaE = 54.297 timestep = 9.000 fs | nsteps = 2 | pseudowork = 22.284 kT | heat = 32.031 kT | DeltaE = 54.315 timestep = 9.000 fs | nsteps = 4 | pseudowork = 47.537 kT | heat = 106.011 kT | DeltaE = 153.548 timestep = 9.000 fs | nsteps = 8 | pseudowork = 59.752 kT | heat = 64.925 kT | DeltaE = 124.677 timestep = 9.000 fs | nsteps = 16 | pseudowork = 98.766 kT | heat = 118.967 kT | DeltaE = 217.733 timestep = 9.000 fs | nsteps = 32 | pseudowork = 159.945 kT | heat = 9.642 kT | DeltaE = 169.587 timestep = 9.000 fs | nsteps = 64 | pseudowork = 224.880 kT | heat = -23.542 kT | DeltaE = 201.338 timestep = 9.000 fs | nsteps = 128 | pseudowork = 432.629 kT | heat = -289.902 kT | DeltaE = 142.727 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.012 s 242.165 s elapsed this iteration GHMC sample 48 / 1000 | accepted 9903 / 10000 (99.030 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = -13.785 kT | DeltaE = -13.793 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.008 kT | heat = -18.471 kT | DeltaE = -18.463 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.002 kT | heat = -9.672 kT | DeltaE = -9.670 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.058 kT | heat = 3.756 kT | DeltaE = 3.814 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.058 kT | heat = -23.890 kT | DeltaE = -23.948 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.027 kT | heat = -34.714 kT | DeltaE = -34.742 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.358 kT | heat = -42.977 kT | DeltaE = -43.335 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.188 kT | heat = -37.751 kT | DeltaE = -37.939 timestep = 0.500 fs | nsteps = 256 | pseudowork = -1.081 kT | heat = 7.445 kT | DeltaE = 6.362 timestep = 0.500 fs | nsteps = 512 | pseudowork = -0.533 kT | heat = -18.296 kT | DeltaE = -18.829 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 1.480 kT | heat = -49.497 kT | DeltaE = -48.017 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 4.134 kT | heat = -64.272 kT | DeltaE = -60.133 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 14.577 kT | heat = -66.565 kT | DeltaE = -51.984 20.110 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.026 kT | heat = -4.435 kT | DeltaE = -4.409 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.051 kT | heat = -31.607 kT | DeltaE = -31.556 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.066 kT | heat = -28.857 kT | DeltaE = -28.791 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.004 kT | heat = -4.723 kT | DeltaE = -4.719 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.139 kT | heat = -30.826 kT | DeltaE = -30.966 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.099 kT | heat = -69.949 kT | DeltaE = -69.853 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.020 kT | heat = -70.390 kT | DeltaE = -70.371 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.073 kT | heat = -54.482 kT | DeltaE = -54.557 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.244 kT | heat = -96.560 kT | DeltaE = -96.807 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.656 kT | heat = -17.668 kT | DeltaE = -18.329 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.819 kT | heat = -42.202 kT | DeltaE = -40.384 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.227 kT | heat = 18.004 kT | DeltaE = 19.232 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.251 kT | heat = -18.152 kT | DeltaE = -14.904 20.780 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.033 kT | heat = 9.732 kT | DeltaE = 9.764 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.039 kT | heat = 8.259 kT | DeltaE = 8.297 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.027 kT | heat = -5.314 kT | DeltaE = -5.341 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.334 kT | heat = -39.652 kT | DeltaE = -39.987 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.188 kT | heat = -48.175 kT | DeltaE = -48.363 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.014 kT | heat = -40.544 kT | DeltaE = -40.531 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.437 kT | heat = -33.546 kT | DeltaE = -33.110 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.579 kT | heat = -13.412 kT | DeltaE = -11.835 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.791 kT | heat = -44.902 kT | DeltaE = -44.112 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.265 kT | heat = -11.545 kT | DeltaE = -11.280 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.966 kT | heat = -34.589 kT | DeltaE = -33.626 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.562 kT | heat = -5.230 kT | DeltaE = -4.670 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.981 kT | heat = -12.810 kT | DeltaE = -14.790 20.173 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.109 kT | heat = -9.350 kT | DeltaE = -9.240 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.128 kT | heat = -29.856 kT | DeltaE = -29.729 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.166 kT | heat = -45.772 kT | DeltaE = -45.938 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.922 kT | heat = -81.571 kT | DeltaE = -82.494 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.146 kT | heat = 7.502 kT | DeltaE = 7.355 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.417 kT | heat = -1.703 kT | DeltaE = -2.120 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.507 kT | heat = -14.433 kT | DeltaE = -13.926 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.745 kT | heat = -23.847 kT | DeltaE = -23.102 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.693 kT | heat = -35.656 kT | DeltaE = -36.349 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.058 kT | heat = 13.164 kT | DeltaE = 12.104 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.869 kT | heat = -8.751 kT | DeltaE = -11.623 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.548 kT | heat = 52.325 kT | DeltaE = 49.776 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.922 kT | heat = -42.017 kT | DeltaE = -44.938 20.114 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.216 kT | heat = 1.755 kT | DeltaE = 1.970 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.113 kT | heat = -41.692 kT | DeltaE = -41.580 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.743 kT | heat = -30.865 kT | DeltaE = -31.608 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.435 kT | heat = -0.238 kT | DeltaE = -0.673 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.078 kT | heat = -36.021 kT | DeltaE = -36.100 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.622 kT | heat = -55.861 kT | DeltaE = -56.483 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.996 kT | heat = -52.423 kT | DeltaE = -53.420 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.250 kT | heat = -8.108 kT | DeltaE = -8.359 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.604 kT | heat = -22.780 kT | DeltaE = -22.175 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.178 kT | heat = -49.276 kT | DeltaE = -50.456 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -2.354 kT | heat = 53.195 kT | DeltaE = 50.839 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.720 kT | heat = -15.369 kT | DeltaE = -18.088 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.069 kT | heat = -32.866 kT | DeltaE = -31.797 20.488 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.305 kT | heat = -14.526 kT | DeltaE = -14.221 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.149 kT | heat = -26.010 kT | DeltaE = -26.159 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.643 kT | heat = -15.558 kT | DeltaE = -16.201 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.050 kT | heat = -6.341 kT | DeltaE = -6.291 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.360 kT | heat = 11.690 kT | DeltaE = 11.330 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.988 kT | heat = 18.928 kT | DeltaE = 19.916 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.257 kT | heat = -40.486 kT | DeltaE = -40.742 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.337 kT | heat = 2.398 kT | DeltaE = 3.737 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.133 kT | heat = -38.091 kT | DeltaE = -36.957 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.629 kT | heat = 4.635 kT | DeltaE = 6.267 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.400 kT | heat = -2.553 kT | DeltaE = -2.951 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.211 kT | heat = -15.566 kT | DeltaE = -14.355 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 11.941 kT | heat = 18.063 kT | DeltaE = 30.006 20.127 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.172 kT | heat = -18.987 kT | DeltaE = -18.816 timestep = 4.000 fs | nsteps = 2 | pseudowork = -1.039 kT | heat = 6.215 kT | DeltaE = 5.176 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.922 kT | heat = -13.798 kT | DeltaE = -11.876 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.208 kT | heat = 6.683 kT | DeltaE = 6.891 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.609 kT | heat = 2.997 kT | DeltaE = 4.606 timestep = 4.000 fs | nsteps = 32 | pseudowork = -2.205 kT | heat = -32.739 kT | DeltaE = -34.944 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.068 kT | heat = -17.881 kT | DeltaE = -17.812 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.095 kT | heat = -49.494 kT | DeltaE = -47.400 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.237 kT | heat = 31.473 kT | DeltaE = 34.709 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.770 kT | heat = -20.885 kT | DeltaE = -14.117 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.402 kT | heat = -12.997 kT | DeltaE = -0.598 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 17.735 kT | heat = 4.454 kT | DeltaE = 22.190 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 42.546 kT | heat = -14.640 kT | DeltaE = 27.913 20.110 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.917 kT | heat = -31.558 kT | DeltaE = -30.641 timestep = 5.000 fs | nsteps = 2 | pseudowork = -1.148 kT | heat = -8.097 kT | DeltaE = -9.246 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.510 kT | heat = 51.958 kT | DeltaE = 54.468 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.462 kT | heat = 91.165 kT | DeltaE = 93.627 timestep = 5.000 fs | nsteps = 16 | pseudowork = -2.031 kT | heat = -1.665 kT | DeltaE = -3.697 timestep = 5.000 fs | nsteps = 32 | pseudowork = -2.895 kT | heat = 38.154 kT | DeltaE = 35.260 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.395 kT | heat = 9.513 kT | DeltaE = 12.908 timestep = 5.000 fs | nsteps = 128 | pseudowork = 5.328 kT | heat = 14.886 kT | DeltaE = 20.216 timestep = 5.000 fs | nsteps = 256 | pseudowork = 11.511 kT | heat = 16.654 kT | DeltaE = 28.165 timestep = 5.000 fs | nsteps = 512 | pseudowork = 25.879 kT | heat = 12.925 kT | DeltaE = 38.805 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 51.974 kT | heat = -9.036 kT | DeltaE = 42.938 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 85.701 kT | heat = -95.325 kT | DeltaE = -9.618 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 160.296 kT | heat = -174.899 kT | DeltaE = -14.598 20.475 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.434 kT | heat = -0.854 kT | DeltaE = 1.580 timestep = 6.000 fs | nsteps = 2 | pseudowork = 0.170 kT | heat = -18.426 kT | DeltaE = -18.256 timestep = 6.000 fs | nsteps = 4 | pseudowork = -2.126 kT | heat = 17.204 kT | DeltaE = 15.078 timestep = 6.000 fs | nsteps = 8 | pseudowork = 1.509 kT | heat = 21.844 kT | DeltaE = 23.353 timestep = 6.000 fs | nsteps = 16 | pseudowork = 5.942 kT | heat = 33.037 kT | DeltaE = 38.979 timestep = 6.000 fs | nsteps = 32 | pseudowork = 9.410 kT | heat = -6.884 kT | DeltaE = 2.525 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.595 kT | heat = 44.490 kT | DeltaE = 58.086 timestep = 6.000 fs | nsteps = 128 | pseudowork = 23.033 kT | heat = 39.292 kT | DeltaE = 62.326 timestep = 6.000 fs | nsteps = 256 | pseudowork = 30.873 kT | heat = -0.669 kT | DeltaE = 30.206 timestep = 6.000 fs | nsteps = 512 | pseudowork = 86.607 kT | heat = 2.300 kT | DeltaE = 88.909 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 152.307 kT | heat = -114.485 kT | DeltaE = 37.820 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 302.982 kT | heat = -226.136 kT | DeltaE = 76.849 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 553.514 kT | heat = -586.333 kT | DeltaE = -32.823 20.152 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 7.375 kT | heat = 12.605 kT | DeltaE = 19.979 timestep = 7.000 fs | nsteps = 2 | pseudowork = 4.206 kT | heat = -21.390 kT | DeltaE = -17.185 timestep = 7.000 fs | nsteps = 4 | pseudowork = 2.630 kT | heat = 10.774 kT | DeltaE = 13.404 timestep = 7.000 fs | nsteps = 8 | pseudowork = 5.803 kT | heat = 59.234 kT | DeltaE = 65.036 timestep = 7.000 fs | nsteps = 16 | pseudowork = 14.675 kT | heat = 52.602 kT | DeltaE = 67.277 timestep = 7.000 fs | nsteps = 32 | pseudowork = 12.171 kT | heat = 3.091 kT | DeltaE = 15.262 timestep = 7.000 fs | nsteps = 64 | pseudowork = 33.819 kT | heat = -11.899 kT | DeltaE = 21.921 timestep = 7.000 fs | nsteps = 128 | pseudowork = 63.191 kT | heat = -30.443 kT | DeltaE = 32.747 timestep = 7.000 fs | nsteps = 256 | pseudowork = 113.504 kT | heat = 6.320 kT | DeltaE = 119.821 timestep = 7.000 fs | nsteps = 512 | pseudowork = 219.622 kT | heat = -225.834 kT | DeltaE = -6.213 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 390.858 kT | heat = -259.066 kT | DeltaE = 131.790 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 769.448 kT | heat = -788.180 kT | DeltaE = -18.736 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1534.269 kT | heat = -1432.463 kT | DeltaE = 101.800 20.119 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 4.550 kT | heat = 4.851 kT | DeltaE = 9.400 timestep = 8.000 fs | nsteps = 2 | pseudowork = 8.509 kT | heat = -14.113 kT | DeltaE = -5.605 timestep = 8.000 fs | nsteps = 4 | pseudowork = 14.719 kT | heat = 21.707 kT | DeltaE = 36.425 timestep = 8.000 fs | nsteps = 8 | pseudowork = 11.800 kT | heat = 29.455 kT | DeltaE = 41.254 timestep = 8.000 fs | nsteps = 16 | pseudowork = 39.674 kT | heat = 23.551 kT | DeltaE = 63.224 timestep = 8.000 fs | nsteps = 32 | pseudowork = 40.808 kT | heat = 18.389 kT | DeltaE = 59.196 timestep = 8.000 fs | nsteps = 64 | pseudowork = 79.345 kT | heat = 37.076 kT | DeltaE = 116.420 timestep = 8.000 fs | nsteps = 128 | pseudowork = 153.584 kT | heat = -4.537 kT | DeltaE = 149.046 timestep = 8.000 fs | nsteps = 256 | pseudowork = 281.353 kT | heat = -151.574 kT | DeltaE = 129.778 timestep = 8.000 fs | nsteps = 512 | pseudowork = 530.002 kT | heat = -470.360 kT | DeltaE = 59.642 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1051.451 kT | heat = -1043.229 kT | DeltaE = 8.220 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2110.387 kT | heat = -1955.611 kT | DeltaE = 154.777 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4197.410 kT | heat = -4099.610 kT | DeltaE = 97.813 20.479 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 36.161 kT | heat = 4.448 kT | DeltaE = 40.608 timestep = 9.000 fs | nsteps = 2 | pseudowork = 28.390 kT | heat = 5.988 kT | DeltaE = 34.377 timestep = 9.000 fs | nsteps = 4 | pseudowork = 44.090 kT | heat = 35.967 kT | DeltaE = 80.057 timestep = 9.000 fs | nsteps = 8 | pseudowork = 58.382 kT | heat = 40.596 kT | DeltaE = 98.978 timestep = 9.000 fs | nsteps = 16 | pseudowork = 96.769 kT | heat = 49.803 kT | DeltaE = 146.571 timestep = 9.000 fs | nsteps = 32 | pseudowork = 133.841 kT | heat = -27.557 kT | DeltaE = 106.283 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.065 s 243.449 s elapsed this iteration GHMC sample 49 / 1000 | accepted 9898 / 10000 (98.980 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.010 kT | heat = 2.423 kT | DeltaE = 2.413 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.005 kT | heat = -8.187 kT | DeltaE = -8.182 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.005 kT | heat = -36.015 kT | DeltaE = -36.010 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.049 kT | heat = -13.942 kT | DeltaE = -13.991 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.030 kT | heat = 19.543 kT | DeltaE = 19.514 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.007 kT | heat = -8.986 kT | DeltaE = -8.993 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.241 kT | heat = -5.801 kT | DeltaE = -5.560 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.514 kT | heat = 35.177 kT | DeltaE = 35.692 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.213 kT | heat = 27.657 kT | DeltaE = 29.871 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.613 kT | heat = 9.987 kT | DeltaE = 11.600 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.066 kT | heat = 36.202 kT | DeltaE = 41.266 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.208 kT | heat = 13.843 kT | DeltaE = 28.053 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 28.304 kT | heat = -85.493 kT | DeltaE = -57.183 20.450 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.023 kT | heat = 6.056 kT | DeltaE = 6.079 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.039 kT | heat = -1.113 kT | DeltaE = -1.074 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.050 kT | heat = -39.161 kT | DeltaE = -39.111 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.049 kT | heat = -39.578 kT | DeltaE = -39.529 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.008 kT | heat = -14.467 kT | DeltaE = -14.458 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.260 kT | heat = -66.942 kT | DeltaE = -67.202 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.045 kT | heat = -45.421 kT | DeltaE = -45.467 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.487 kT | heat = -77.657 kT | DeltaE = -77.171 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.407 kT | heat = -17.927 kT | DeltaE = -16.520 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.457 kT | heat = -27.466 kT | DeltaE = -26.012 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.939 kT | heat = -45.408 kT | DeltaE = -41.466 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.626 kT | heat = -29.147 kT | DeltaE = -27.519 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.871 kT | heat = -45.915 kT | DeltaE = -44.044 20.106 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.050 kT | heat = -0.165 kT | DeltaE = -0.115 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.038 kT | heat = 0.451 kT | DeltaE = 0.488 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.028 kT | heat = 1.427 kT | DeltaE = 1.399 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.071 kT | heat = -25.778 kT | DeltaE = -25.850 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.183 kT | heat = 20.527 kT | DeltaE = 20.344 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.707 kT | heat = 47.675 kT | DeltaE = 46.968 timestep = 1.500 fs | nsteps = 64 | pseudowork = -1.047 kT | heat = -25.868 kT | DeltaE = -26.915 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.533 kT | heat = -0.977 kT | DeltaE = -1.511 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.216 kT | heat = 65.132 kT | DeltaE = 63.917 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.179 kT | heat = -15.156 kT | DeltaE = -16.334 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.896 kT | heat = -24.906 kT | DeltaE = -26.803 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.815 kT | heat = 53.814 kT | DeltaE = 51.998 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.387 kT | heat = 60.389 kT | DeltaE = 58.007 20.112 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.023 kT | heat = 0.477 kT | DeltaE = 0.454 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.076 kT | heat = -9.342 kT | DeltaE = -9.418 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.063 kT | heat = 18.882 kT | DeltaE = 18.944 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.355 kT | heat = -40.460 kT | DeltaE = -40.105 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.295 kT | heat = -3.949 kT | DeltaE = -4.244 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.257 kT | heat = -18.896 kT | DeltaE = -18.639 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.318 kT | heat = -36.865 kT | DeltaE = -36.547 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.138 kT | heat = 24.654 kT | DeltaE = 24.517 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.171 kT | heat = -21.608 kT | DeltaE = -22.777 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.833 kT | heat = 101.052 kT | DeltaE = 100.218 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -4.403 kT | heat = -3.766 kT | DeltaE = -8.171 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.264 kT | heat = 15.813 kT | DeltaE = 11.547 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -7.444 kT | heat = 102.703 kT | DeltaE = 95.257 20.459 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.019 kT | heat = 3.775 kT | DeltaE = 3.795 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.064 kT | heat = -1.006 kT | DeltaE = -1.070 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.079 kT | heat = 6.222 kT | DeltaE = 6.143 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.739 kT | heat = 46.717 kT | DeltaE = 47.456 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.095 kT | heat = 61.398 kT | DeltaE = 61.492 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.554 kT | heat = 53.648 kT | DeltaE = 54.201 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.129 kT | heat = -46.472 kT | DeltaE = -46.344 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.564 kT | heat = 7.653 kT | DeltaE = 9.215 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.002 kT | heat = 47.151 kT | DeltaE = 48.154 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.567 kT | heat = -5.210 kT | DeltaE = -6.778 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.652 kT | heat = 2.748 kT | DeltaE = 3.397 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -3.344 kT | heat = 22.618 kT | DeltaE = 19.274 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -4.664 kT | heat = -63.004 kT | DeltaE = -67.665 20.113 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.242 kT | heat = -16.074 kT | DeltaE = -16.315 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.432 kT | heat = -4.262 kT | DeltaE = -4.694 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.034 kT | heat = 14.033 kT | DeltaE = 14.068 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.409 kT | heat = 56.945 kT | DeltaE = 57.354 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.003 kT | heat = 72.431 kT | DeltaE = 73.434 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.324 kT | heat = -11.308 kT | DeltaE = -10.985 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.256 kT | heat = 51.510 kT | DeltaE = 51.252 timestep = 3.000 fs | nsteps = 128 | pseudowork = -2.304 kT | heat = -57.565 kT | DeltaE = -59.871 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.125 kT | heat = -20.783 kT | DeltaE = -20.910 timestep = 3.000 fs | nsteps = 512 | pseudowork = -5.126 kT | heat = -18.233 kT | DeltaE = -23.362 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -6.180 kT | heat = 31.354 kT | DeltaE = 25.170 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -10.441 kT | heat = 105.927 kT | DeltaE = 95.478 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -11.018 kT | heat = 18.236 kT | DeltaE = 7.205 20.109 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.106 kT | heat = -17.288 kT | DeltaE = -17.394 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.397 kT | heat = 11.005 kT | DeltaE = 10.609 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.588 kT | heat = 41.295 kT | DeltaE = 41.883 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.680 kT | heat = 56.169 kT | DeltaE = 56.850 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.517 kT | heat = -34.889 kT | DeltaE = -35.407 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.842 kT | heat = 42.421 kT | DeltaE = 44.263 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.818 kT | heat = -1.614 kT | DeltaE = 0.203 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.826 kT | heat = 75.496 kT | DeltaE = 77.321 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.658 kT | heat = -13.603 kT | DeltaE = -8.948 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.493 kT | heat = -16.458 kT | DeltaE = -8.967 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 11.140 kT | heat = 33.712 kT | DeltaE = 44.850 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 32.976 kT | heat = 39.405 kT | DeltaE = 72.379 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 68.259 kT | heat = -32.826 kT | DeltaE = 35.427 20.467 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.319 kT | heat = 18.254 kT | DeltaE = 18.573 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.450 kT | heat = 52.238 kT | DeltaE = 54.689 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.489 kT | heat = 51.651 kT | DeltaE = 55.140 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.859 kT | heat = 47.555 kT | DeltaE = 52.413 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.155 kT | heat = 65.222 kT | DeltaE = 70.376 timestep = 5.000 fs | nsteps = 32 | pseudowork = -1.331 kT | heat = 21.425 kT | DeltaE = 20.093 timestep = 5.000 fs | nsteps = 64 | pseudowork = 2.076 kT | heat = 63.882 kT | DeltaE = 65.957 timestep = 5.000 fs | nsteps = 128 | pseudowork = 4.473 kT | heat = 70.756 kT | DeltaE = 75.230 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.169 kT | heat = 53.130 kT | DeltaE = 69.298 timestep = 5.000 fs | nsteps = 512 | pseudowork = 26.923 kT | heat = -17.110 kT | DeltaE = 9.812 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 52.305 kT | heat = -60.275 kT | DeltaE = -7.974 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 95.129 kT | heat = -33.105 kT | DeltaE = 62.016 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 159.970 kT | heat = -176.296 kT | DeltaE = -16.336 20.109 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.971 kT | heat = 18.637 kT | DeltaE = 20.608 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.304 kT | heat = 72.794 kT | DeltaE = 77.097 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.094 kT | heat = 60.021 kT | DeltaE = 67.115 timestep = 6.000 fs | nsteps = 8 | pseudowork = 2.181 kT | heat = 42.554 kT | DeltaE = 44.734 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.891 kT | heat = 18.581 kT | DeltaE = 28.472 timestep = 6.000 fs | nsteps = 32 | pseudowork = 18.153 kT | heat = 49.992 kT | DeltaE = 68.145 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.439 kT | heat = 97.912 kT | DeltaE = 113.351 timestep = 6.000 fs | nsteps = 128 | pseudowork = 23.006 kT | heat = 4.216 kT | DeltaE = 27.222 timestep = 6.000 fs | nsteps = 256 | pseudowork = 40.099 kT | heat = -2.044 kT | DeltaE = 38.055 timestep = 6.000 fs | nsteps = 512 | pseudowork = 75.571 kT | heat = -16.943 kT | DeltaE = 58.627 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 133.625 kT | heat = -33.167 kT | DeltaE = 100.457 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 302.165 kT | heat = -243.352 kT | DeltaE = 58.819 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 571.726 kT | heat = -576.267 kT | DeltaE = -4.539 20.103 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.249 kT | heat = 35.029 kT | DeltaE = 43.277 timestep = 7.000 fs | nsteps = 2 | pseudowork = 6.648 kT | heat = 54.184 kT | DeltaE = 60.832 timestep = 7.000 fs | nsteps = 4 | pseudowork = 14.888 kT | heat = 60.683 kT | DeltaE = 75.571 timestep = 7.000 fs | nsteps = 8 | pseudowork = 22.760 kT | heat = 56.937 kT | DeltaE = 79.697 timestep = 7.000 fs | nsteps = 16 | pseudowork = 25.343 kT | heat = 40.830 kT | DeltaE = 66.173 timestep = 7.000 fs | nsteps = 32 | pseudowork = 40.705 kT | heat = 9.038 kT | DeltaE = 49.744 timestep = 7.000 fs | nsteps = 64 | pseudowork = 56.500 kT | heat = 89.143 kT | DeltaE = 145.644 timestep = 7.000 fs | nsteps = 128 | pseudowork = 83.946 kT | heat = 41.106 kT | DeltaE = 125.053 timestep = 7.000 fs | nsteps = 256 | pseudowork = 150.758 kT | heat = -87.269 kT | DeltaE = 63.489 timestep = 7.000 fs | nsteps = 512 | pseudowork = 229.085 kT | heat = -140.932 kT | DeltaE = 88.155 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 391.933 kT | heat = -301.169 kT | DeltaE = 90.766 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 780.771 kT | heat = -629.647 kT | DeltaE = 151.122 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1567.636 kT | heat = -1444.565 kT | DeltaE = 123.072 20.475 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 20.250 kT | heat = 12.998 kT | DeltaE = 33.248 timestep = 8.000 fs | nsteps = 2 | pseudowork = 21.560 kT | heat = 38.288 kT | DeltaE = 59.848 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.322 kT | heat = 78.752 kT | DeltaE = 102.075 timestep = 8.000 fs | nsteps = 8 | pseudowork = 36.636 kT | heat = 91.699 kT | DeltaE = 128.335 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.512 kT | heat = 60.373 kT | DeltaE = 98.885 timestep = 8.000 fs | nsteps = 32 | pseudowork = 66.609 kT | heat = 107.738 kT | DeltaE = 174.347 timestep = 8.000 fs | nsteps = 64 | pseudowork = 109.633 kT | heat = 8.398 kT | DeltaE = 118.030 timestep = 8.000 fs | nsteps = 128 | pseudowork = 178.038 kT | heat = -111.816 kT | DeltaE = 66.222 timestep = 8.000 fs | nsteps = 256 | pseudowork = 314.847 kT | heat = -183.772 kT | DeltaE = 131.075 timestep = 8.000 fs | nsteps = 512 | pseudowork = 550.334 kT | heat = -416.053 kT | DeltaE = 134.282 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1019.779 kT | heat = -844.973 kT | DeltaE = 174.804 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2070.371 kT | heat = -1962.569 kT | DeltaE = 107.796 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3998.961 kT | heat = -3780.206 kT | DeltaE = 218.749 20.121 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 32.187 kT | heat = 15.470 kT | DeltaE = 47.657 timestep = 9.000 fs | nsteps = 2 | pseudowork = 38.460 kT | heat = 19.524 kT | DeltaE = 57.985 timestep = 9.000 fs | nsteps = 4 | pseudowork = 49.911 kT | heat = 82.500 kT | DeltaE = 132.412 timestep = 9.000 fs | nsteps = 8 | pseudowork = 60.513 kT | heat = 116.657 kT | DeltaE = 177.170 timestep = 9.000 fs | nsteps = 16 | pseudowork = 90.427 kT | heat = 34.865 kT | DeltaE = 125.292 timestep = 9.000 fs | nsteps = 32 | pseudowork = 150.732 kT | heat = 0.588 kT | DeltaE = 151.321 timestep = 9.000 fs | nsteps = 64 | pseudowork = 229.631 kT | heat = -77.041 kT | DeltaE = 152.591 timestep = 9.000 fs | nsteps = 128 | pseudowork = 425.104 kT | heat = -236.014 kT | DeltaE = 189.091 timestep = 9.000 fs | nsteps = 256 | pseudowork = 820.160 kT | heat = -631.683 kT | DeltaE = 188.478 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1503.747 kT | heat = -1272.269 kT | DeltaE = 231.478 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.036 s 243.371 s elapsed this iteration GHMC sample 50 / 1000 | accepted 9887 / 10000 (98.870 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.041 kT | heat = 1.860 kT | DeltaE = 1.818 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.067 kT | heat = 9.411 kT | DeltaE = 9.345 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.101 kT | heat = 14.672 kT | DeltaE = 14.571 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.126 kT | heat = 22.575 kT | DeltaE = 22.449 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.113 kT | heat = 11.769 kT | DeltaE = 11.657 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.017 kT | heat = -31.001 kT | DeltaE = -30.983 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.233 kT | heat = 7.888 kT | DeltaE = 7.656 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.122 kT | heat = 34.658 kT | DeltaE = 35.780 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.725 kT | heat = 0.521 kT | DeltaE = 2.246 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.688 kT | heat = 18.201 kT | DeltaE = 20.892 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 2.200 kT | heat = -3.004 kT | DeltaE = -0.803 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 2.887 kT | heat = 47.959 kT | DeltaE = 50.848 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 14.323 kT | heat = 20.224 kT | DeltaE = 34.552 20.460 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.017 kT | heat = 20.368 kT | DeltaE = 20.385 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.011 kT | heat = 33.270 kT | DeltaE = 33.280 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.105 kT | heat = 16.286 kT | DeltaE = 16.391 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.086 kT | heat = 30.039 kT | DeltaE = 30.124 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.072 kT | heat = 34.971 kT | DeltaE = 35.043 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.018 kT | heat = 50.869 kT | DeltaE = 50.851 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.154 kT | heat = 37.141 kT | DeltaE = 37.294 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.426 kT | heat = 79.909 kT | DeltaE = 80.333 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.206 kT | heat = 68.693 kT | DeltaE = 69.896 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.675 kT | heat = 30.883 kT | DeltaE = 30.205 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.444 kT | heat = 43.641 kT | DeltaE = 42.196 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -3.346 kT | heat = -9.355 kT | DeltaE = -12.699 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -1.852 kT | heat = 66.880 kT | DeltaE = 65.031 20.096 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.046 kT | heat = -6.877 kT | DeltaE = -6.831 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.086 kT | heat = -3.885 kT | DeltaE = -3.799 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.097 kT | heat = -3.207 kT | DeltaE = -3.110 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.076 kT | heat = 19.613 kT | DeltaE = 19.538 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.187 kT | heat = 10.995 kT | DeltaE = 11.182 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.335 kT | heat = 46.285 kT | DeltaE = 46.620 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.152 kT | heat = 0.952 kT | DeltaE = 0.801 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.500 kT | heat = -9.262 kT | DeltaE = -9.761 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.943 kT | heat = 19.130 kT | DeltaE = 18.186 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.448 kT | heat = 105.423 kT | DeltaE = 105.870 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.335 kT | heat = 74.227 kT | DeltaE = 73.895 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.402 kT | heat = -21.170 kT | DeltaE = -22.569 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.470 kT | heat = -4.178 kT | DeltaE = -4.646 20.100 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.042 kT | heat = -4.668 kT | DeltaE = -4.626 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.106 kT | heat = -2.714 kT | DeltaE = -2.608 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.043 kT | heat = 0.028 kT | DeltaE = 0.071 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.034 kT | heat = 10.006 kT | DeltaE = 9.972 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.163 kT | heat = -12.776 kT | DeltaE = -12.938 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.061 kT | heat = 27.423 kT | DeltaE = 27.362 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.125 kT | heat = 11.824 kT | DeltaE = 11.950 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.599 kT | heat = -73.727 kT | DeltaE = -75.326 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.916 kT | heat = -0.118 kT | DeltaE = -1.033 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.439 kT | heat = 56.621 kT | DeltaE = 54.184 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.683 kT | heat = 69.145 kT | DeltaE = 65.467 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.325 kT | heat = -13.687 kT | DeltaE = -18.008 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -8.461 kT | heat = 73.268 kT | DeltaE = 64.809 20.462 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.317 kT | heat = -8.320 kT | DeltaE = -8.003 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.353 kT | heat = -17.149 kT | DeltaE = -16.796 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.152 kT | heat = -8.363 kT | DeltaE = -8.210 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.517 kT | heat = 3.461 kT | DeltaE = 2.944 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.376 kT | heat = 25.342 kT | DeltaE = 25.719 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.740 kT | heat = -18.653 kT | DeltaE = -19.392 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.712 kT | heat = -14.869 kT | DeltaE = -15.581 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.498 kT | heat = 70.097 kT | DeltaE = 69.598 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.937 kT | heat = 135.985 kT | DeltaE = 135.048 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.430 kT | heat = 57.359 kT | DeltaE = 54.929 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -3.765 kT | heat = 19.064 kT | DeltaE = 15.298 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -4.480 kT | heat = 79.407 kT | DeltaE = 74.921 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -5.292 kT | heat = 155.948 kT | DeltaE = 150.652 20.134 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.625 kT | heat = 26.273 kT | DeltaE = 26.898 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.890 kT | heat = 30.980 kT | DeltaE = 31.870 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.316 kT | heat = 59.695 kT | DeltaE = 60.011 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.442 kT | heat = 54.613 kT | DeltaE = 56.056 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.389 kT | heat = 22.609 kT | DeltaE = 22.999 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.578 kT | heat = 88.593 kT | DeltaE = 90.172 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.770 kT | heat = 24.487 kT | DeltaE = 25.259 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.571 kT | heat = 19.134 kT | DeltaE = 18.565 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.827 kT | heat = -4.901 kT | DeltaE = -4.073 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.633 kT | heat = -10.895 kT | DeltaE = -9.263 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.897 kT | heat = 64.643 kT | DeltaE = 69.539 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.347 kT | heat = 20.949 kT | DeltaE = 28.298 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 7.202 kT | heat = 16.513 kT | DeltaE = 23.717 20.109 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.961 kT | heat = 9.677 kT | DeltaE = 10.637 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.139 kT | heat = 31.736 kT | DeltaE = 32.875 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.751 kT | heat = 76.488 kT | DeltaE = 78.240 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.646 kT | heat = 36.461 kT | DeltaE = 39.107 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.165 kT | heat = 57.082 kT | DeltaE = 58.247 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.578 kT | heat = 36.771 kT | DeltaE = 39.349 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.024 kT | heat = 22.922 kT | DeltaE = 23.946 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.578 kT | heat = -3.720 kT | DeltaE = -3.143 timestep = 4.000 fs | nsteps = 256 | pseudowork = 7.263 kT | heat = 73.526 kT | DeltaE = 80.789 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.902 kT | heat = -11.150 kT | DeltaE = -2.249 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.635 kT | heat = 51.963 kT | DeltaE = 64.596 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 15.753 kT | heat = -4.590 kT | DeltaE = 11.157 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 38.422 kT | heat = -20.444 kT | DeltaE = 17.966 20.455 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.204 kT | heat = 17.936 kT | DeltaE = 20.141 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.945 kT | heat = 39.037 kT | DeltaE = 39.982 timestep = 5.000 fs | nsteps = 4 | pseudowork = 5.699 kT | heat = 75.840 kT | DeltaE = 81.540 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.435 kT | heat = 62.384 kT | DeltaE = 65.819 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.048 kT | heat = 78.260 kT | DeltaE = 82.308 timestep = 5.000 fs | nsteps = 32 | pseudowork = 0.985 kT | heat = 52.890 kT | DeltaE = 53.876 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.243 kT | heat = -4.968 kT | DeltaE = 1.275 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.751 kT | heat = 4.754 kT | DeltaE = 11.504 timestep = 5.000 fs | nsteps = 256 | pseudowork = 18.168 kT | heat = 125.940 kT | DeltaE = 144.109 timestep = 5.000 fs | nsteps = 512 | pseudowork = 22.935 kT | heat = -44.368 kT | DeltaE = -21.429 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 52.832 kT | heat = 17.260 kT | DeltaE = 70.096 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 92.740 kT | heat = 34.314 kT | DeltaE = 127.057 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 189.043 kT | heat = -243.032 kT | DeltaE = -53.988 20.111 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 7.295 kT | heat = 26.251 kT | DeltaE = 33.547 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.235 kT | heat = 27.713 kT | DeltaE = 32.948 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.107 kT | heat = 26.277 kT | DeltaE = 31.385 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.707 kT | heat = -7.523 kT | DeltaE = -3.814 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.341 kT | heat = 24.834 kT | DeltaE = 31.177 timestep = 6.000 fs | nsteps = 32 | pseudowork = 14.037 kT | heat = 35.209 kT | DeltaE = 49.248 timestep = 6.000 fs | nsteps = 64 | pseudowork = 18.921 kT | heat = 60.549 kT | DeltaE = 79.472 timestep = 6.000 fs | nsteps = 128 | pseudowork = 28.186 kT | heat = 85.517 kT | DeltaE = 113.705 timestep = 6.000 fs | nsteps = 256 | pseudowork = 52.220 kT | heat = 16.302 kT | DeltaE = 68.523 timestep = 6.000 fs | nsteps = 512 | pseudowork = 62.614 kT | heat = -13.202 kT | DeltaE = 49.415 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 134.801 kT | heat = -64.412 kT | DeltaE = 70.391 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 257.223 kT | heat = -104.557 kT | DeltaE = 152.664 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 514.118 kT | heat = -420.835 kT | DeltaE = 93.284 20.113 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.483 kT | heat = 32.147 kT | DeltaE = 43.630 timestep = 7.000 fs | nsteps = 2 | pseudowork = 6.023 kT | heat = 30.452 kT | DeltaE = 36.475 timestep = 7.000 fs | nsteps = 4 | pseudowork = 17.344 kT | heat = 72.536 kT | DeltaE = 89.879 timestep = 7.000 fs | nsteps = 8 | pseudowork = 6.589 kT | heat = 9.212 kT | DeltaE = 15.801 timestep = 7.000 fs | nsteps = 16 | pseudowork = 13.494 kT | heat = 55.065 kT | DeltaE = 68.559 timestep = 7.000 fs | nsteps = 32 | pseudowork = 18.459 kT | heat = 46.893 kT | DeltaE = 65.352 timestep = 7.000 fs | nsteps = 64 | pseudowork = 32.033 kT | heat = 51.621 kT | DeltaE = 83.654 timestep = 7.000 fs | nsteps = 128 | pseudowork = 50.977 kT | heat = 31.245 kT | DeltaE = 82.222 timestep = 7.000 fs | nsteps = 256 | pseudowork = 128.334 kT | heat = 9.158 kT | DeltaE = 137.491 timestep = 7.000 fs | nsteps = 512 | pseudowork = 230.302 kT | heat = -64.360 kT | DeltaE = 165.942 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 428.722 kT | heat = -277.945 kT | DeltaE = 150.776 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 834.076 kT | heat = -709.138 kT | DeltaE = 124.933 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1499.113 kT | heat = -1422.825 kT | DeltaE = 76.289 20.513 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 22.374 kT | heat = 13.142 kT | DeltaE = 35.516 timestep = 8.000 fs | nsteps = 2 | pseudowork = 12.047 kT | heat = 47.092 kT | DeltaE = 59.139 timestep = 8.000 fs | nsteps = 4 | pseudowork = 18.692 kT | heat = 88.371 kT | DeltaE = 107.063 timestep = 8.000 fs | nsteps = 8 | pseudowork = 36.734 kT | heat = 113.844 kT | DeltaE = 150.578 timestep = 8.000 fs | nsteps = 16 | pseudowork = 31.600 kT | heat = 78.018 kT | DeltaE = 109.618 timestep = 8.000 fs | nsteps = 32 | pseudowork = 67.063 kT | heat = 77.722 kT | DeltaE = 144.786 timestep = 8.000 fs | nsteps = 64 | pseudowork = 101.936 kT | heat = -19.550 kT | DeltaE = 82.385 timestep = 8.000 fs | nsteps = 128 | pseudowork = 131.764 kT | heat = 12.066 kT | DeltaE = 143.829 timestep = 8.000 fs | nsteps = 256 | pseudowork = 260.699 kT | heat = -127.779 kT | DeltaE = 132.920 timestep = 8.000 fs | nsteps = 512 | pseudowork = 543.950 kT | heat = -371.570 kT | DeltaE = 172.378 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1058.921 kT | heat = -907.832 kT | DeltaE = 151.090 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2041.632 kT | heat = -1878.530 kT | DeltaE = 163.103 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4151.609 kT | heat = -3915.755 kT | DeltaE = 235.847 20.122 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 31.519 kT | heat = -5.566 kT | DeltaE = 25.954 timestep = 9.000 fs | nsteps = 2 | pseudowork = 24.170 kT | heat = 54.856 kT | DeltaE = 79.027 timestep = 9.000 fs | nsteps = 4 | pseudowork = 42.824 kT | heat = 76.365 kT | DeltaE = 119.189 timestep = 9.000 fs | nsteps = 8 | pseudowork = 76.588 kT | heat = 109.092 kT | DeltaE = 185.680 timestep = 9.000 fs | nsteps = 16 | pseudowork = 84.342 kT | heat = 65.735 kT | DeltaE = 150.076 timestep = 9.000 fs | nsteps = 32 | pseudowork = 133.884 kT | heat = 21.879 kT | DeltaE = 155.764 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.032 s 243.418 s elapsed this iteration GHMC sample 51 / 1000 | accepted 9907 / 10000 (99.070 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.018 kT | heat = -3.562 kT | DeltaE = -3.543 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.018 kT | heat = -14.547 kT | DeltaE = -14.529 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.009 kT | heat = -22.776 kT | DeltaE = -22.768 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.007 kT | heat = -14.665 kT | DeltaE = -14.659 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.067 kT | heat = 11.288 kT | DeltaE = 11.355 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.501 kT | heat = -26.271 kT | DeltaE = -25.771 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.694 kT | heat = -33.165 kT | DeltaE = -32.472 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.238 kT | heat = -53.851 kT | DeltaE = -53.613 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.778 kT | heat = -14.577 kT | DeltaE = -13.798 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.314 kT | heat = -24.432 kT | DeltaE = -21.116 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.692 kT | heat = -25.706 kT | DeltaE = -18.012 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.581 kT | heat = -83.908 kT | DeltaE = -73.325 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.408 kT | heat = -95.310 kT | DeltaE = -70.902 20.153 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.006 kT | heat = 18.085 kT | DeltaE = 18.080 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.011 kT | heat = 48.697 kT | DeltaE = 48.709 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.030 kT | heat = 25.095 kT | DeltaE = 25.126 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.016 kT | heat = 4.439 kT | DeltaE = 4.455 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.086 kT | heat = 8.609 kT | DeltaE = 8.523 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.128 kT | heat = 30.206 kT | DeltaE = 30.079 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.162 kT | heat = 10.784 kT | DeltaE = 10.623 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.479 kT | heat = -45.211 kT | DeltaE = -45.690 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.174 kT | heat = -29.176 kT | DeltaE = -29.002 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.321 kT | heat = -5.927 kT | DeltaE = -6.250 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.308 kT | heat = -71.364 kT | DeltaE = -72.672 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.214 kT | heat = -55.569 kT | DeltaE = -56.779 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -3.327 kT | heat = -54.108 kT | DeltaE = -57.442 20.094 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.031 kT | heat = 0.190 kT | DeltaE = 0.159 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.028 kT | heat = 7.052 kT | DeltaE = 7.025 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.081 kT | heat = -14.572 kT | DeltaE = -14.652 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.153 kT | heat = -45.671 kT | DeltaE = -45.823 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.037 kT | heat = -38.173 kT | DeltaE = -38.135 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.100 kT | heat = -19.860 kT | DeltaE = -19.959 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.744 kT | heat = -42.980 kT | DeltaE = -43.724 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.622 kT | heat = -57.742 kT | DeltaE = -58.363 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.944 kT | heat = -68.535 kT | DeltaE = -69.479 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.910 kT | heat = -82.929 kT | DeltaE = -82.016 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.602 kT | heat = -117.613 kT | DeltaE = -117.006 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.118 kT | heat = -13.134 kT | DeltaE = -11.013 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 5.268 kT | heat = -57.566 kT | DeltaE = -52.295 20.119 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.041 kT | heat = -17.104 kT | DeltaE = -17.145 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.214 kT | heat = -9.925 kT | DeltaE = -10.139 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.406 kT | heat = -9.715 kT | DeltaE = -10.120 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.130 kT | heat = -21.410 kT | DeltaE = -21.540 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.317 kT | heat = -38.143 kT | DeltaE = -38.459 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.559 kT | heat = -47.630 kT | DeltaE = -48.190 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.823 kT | heat = -120.653 kT | DeltaE = -121.474 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.781 kT | heat = -114.963 kT | DeltaE = -115.743 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.525 kT | heat = -88.895 kT | DeltaE = -90.419 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.115 kT | heat = -45.538 kT | DeltaE = -47.654 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.170 kT | heat = 35.275 kT | DeltaE = 33.105 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -5.711 kT | heat = -8.985 kT | DeltaE = -14.694 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -6.996 kT | heat = -28.001 kT | DeltaE = -34.999 20.115 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.073 kT | heat = 20.576 kT | DeltaE = 20.502 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.018 kT | heat = 18.183 kT | DeltaE = 18.165 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.012 kT | heat = 36.664 kT | DeltaE = 36.652 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.540 kT | heat = 15.360 kT | DeltaE = 15.900 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.607 kT | heat = -58.643 kT | DeltaE = -59.250 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.435 kT | heat = 0.449 kT | DeltaE = 0.884 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.971 kT | heat = -82.691 kT | DeltaE = -83.662 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.214 kT | heat = -132.233 kT | DeltaE = -132.018 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.342 kT | heat = 8.724 kT | DeltaE = 10.065 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.656 kT | heat = -78.798 kT | DeltaE = -76.144 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.522 kT | heat = -16.491 kT | DeltaE = -15.969 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.565 kT | heat = -23.273 kT | DeltaE = -21.709 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 3.754 kT | heat = -33.504 kT | DeltaE = -29.755 20.102 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.301 kT | heat = 2.139 kT | DeltaE = 1.839 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.088 kT | heat = 23.857 kT | DeltaE = 23.769 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.695 kT | heat = 57.085 kT | DeltaE = 57.781 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.013 kT | heat = 4.440 kT | DeltaE = 4.454 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.766 kT | heat = -31.405 kT | DeltaE = -30.639 timestep = 3.000 fs | nsteps = 32 | pseudowork = -1.481 kT | heat = 1.564 kT | DeltaE = 0.084 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.120 kT | heat = -69.038 kT | DeltaE = -70.158 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.038 kT | heat = -18.297 kT | DeltaE = -19.333 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.735 kT | heat = -80.404 kT | DeltaE = -81.139 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.281 kT | heat = -18.349 kT | DeltaE = -16.066 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.764 kT | heat = 20.683 kT | DeltaE = 24.449 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.214 kT | heat = -86.714 kT | DeltaE = -82.497 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 2.239 kT | heat = 10.880 kT | DeltaE = 13.120 20.348 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.419 kT | heat = -35.869 kT | DeltaE = -36.288 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.032 kT | heat = -38.311 kT | DeltaE = -38.342 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.202 kT | heat = -44.178 kT | DeltaE = -43.975 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.183 kT | heat = 7.834 kT | DeltaE = 8.017 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.434 kT | heat = 27.662 kT | DeltaE = 29.097 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.073 kT | heat = -19.820 kT | DeltaE = -16.746 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.607 kT | heat = -87.015 kT | DeltaE = -85.407 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.339 kT | heat = -45.977 kT | DeltaE = -43.638 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.975 kT | heat = -64.641 kT | DeltaE = -60.666 timestep = 4.000 fs | nsteps = 512 | pseudowork = 3.353 kT | heat = -92.371 kT | DeltaE = -89.017 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 9.902 kT | heat = -89.514 kT | DeltaE = -79.610 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 17.083 kT | heat = 1.507 kT | DeltaE = 18.594 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 41.429 kT | heat = -106.722 kT | DeltaE = -65.296 20.101 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.408 kT | heat = -30.054 kT | DeltaE = -30.461 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.017 kT | heat = -28.133 kT | DeltaE = -28.116 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.444 kT | heat = -3.776 kT | DeltaE = -3.332 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.063 kT | heat = 25.191 kT | DeltaE = 29.255 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.858 kT | heat = -6.160 kT | DeltaE = -5.302 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.677 kT | heat = -15.913 kT | DeltaE = -12.235 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.366 kT | heat = 9.175 kT | DeltaE = 16.541 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.077 kT | heat = -45.759 kT | DeltaE = -38.681 timestep = 5.000 fs | nsteps = 256 | pseudowork = 18.003 kT | heat = -50.573 kT | DeltaE = -32.567 timestep = 5.000 fs | nsteps = 512 | pseudowork = 29.487 kT | heat = -27.181 kT | DeltaE = 2.311 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 60.526 kT | heat = -106.012 kT | DeltaE = -45.480 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 104.061 kT | heat = -97.563 kT | DeltaE = 6.510 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 200.291 kT | heat = -155.050 kT | DeltaE = 45.253 20.097 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 6.662 kT | heat = 11.765 kT | DeltaE = 18.428 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.492 kT | heat = -24.262 kT | DeltaE = -19.770 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.175 kT | heat = -48.535 kT | DeltaE = -46.360 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.575 kT | heat = 26.626 kT | DeltaE = 33.201 timestep = 6.000 fs | nsteps = 16 | pseudowork = 5.351 kT | heat = -27.809 kT | DeltaE = -22.457 timestep = 6.000 fs | nsteps = 32 | pseudowork = 4.130 kT | heat = -26.913 kT | DeltaE = -22.782 timestep = 6.000 fs | nsteps = 64 | pseudowork = 12.245 kT | heat = 6.840 kT | DeltaE = 19.086 timestep = 6.000 fs | nsteps = 128 | pseudowork = 16.155 kT | heat = -26.795 kT | DeltaE = -10.639 timestep = 6.000 fs | nsteps = 256 | pseudowork = 42.302 kT | heat = -17.564 kT | DeltaE = 24.738 timestep = 6.000 fs | nsteps = 512 | pseudowork = 72.536 kT | heat = -36.313 kT | DeltaE = 36.225 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 123.088 kT | heat = -172.633 kT | DeltaE = -49.544 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 248.032 kT | heat = -215.957 kT | DeltaE = 32.074 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 457.475 kT | heat = -511.375 kT | DeltaE = -53.899 20.349 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 15.990 kT | heat = 23.270 kT | DeltaE = 39.260 timestep = 7.000 fs | nsteps = 2 | pseudowork = 20.493 kT | heat = 47.561 kT | DeltaE = 68.054 timestep = 7.000 fs | nsteps = 4 | pseudowork = 10.869 kT | heat = 20.400 kT | DeltaE = 31.270 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.343 kT | heat = 4.620 kT | DeltaE = 19.964 timestep = 7.000 fs | nsteps = 16 | pseudowork = 16.681 kT | heat = -33.232 kT | DeltaE = -16.551 timestep = 7.000 fs | nsteps = 32 | pseudowork = 18.318 kT | heat = -17.763 kT | DeltaE = 0.555 timestep = 7.000 fs | nsteps = 64 | pseudowork = 30.308 kT | heat = -25.381 kT | DeltaE = 4.928 timestep = 7.000 fs | nsteps = 128 | pseudowork = 68.083 kT | heat = -46.555 kT | DeltaE = 21.529 timestep = 7.000 fs | nsteps = 256 | pseudowork = 89.515 kT | heat = -52.204 kT | DeltaE = 37.311 timestep = 7.000 fs | nsteps = 512 | pseudowork = 165.493 kT | heat = -153.753 kT | DeltaE = 11.742 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 352.999 kT | heat = -330.321 kT | DeltaE = 22.680 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 746.061 kT | heat = -667.065 kT | DeltaE = 78.997 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1457.463 kT | heat = -1345.433 kT | DeltaE = 112.035 20.112 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 17.029 kT | heat = 3.279 kT | DeltaE = 20.308 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.566 kT | heat = 5.507 kT | DeltaE = 22.074 timestep = 8.000 fs | nsteps = 4 | pseudowork = 21.950 kT | heat = 18.679 kT | DeltaE = 40.629 timestep = 8.000 fs | nsteps = 8 | pseudowork = 28.445 kT | heat = 51.134 kT | DeltaE = 79.579 timestep = 8.000 fs | nsteps = 16 | pseudowork = 33.734 kT | heat = -13.649 kT | DeltaE = 20.086 timestep = 8.000 fs | nsteps = 32 | pseudowork = 52.829 kT | heat = 62.083 kT | DeltaE = 114.913 timestep = 8.000 fs | nsteps = 64 | pseudowork = 69.184 kT | heat = -0.116 kT | DeltaE = 69.069 timestep = 8.000 fs | nsteps = 128 | pseudowork = 118.561 kT | heat = -56.908 kT | DeltaE = 61.652 timestep = 8.000 fs | nsteps = 256 | pseudowork = 236.010 kT | heat = -225.007 kT | DeltaE = 11.000 timestep = 8.000 fs | nsteps = 512 | pseudowork = 487.826 kT | heat = -410.748 kT | DeltaE = 77.077 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1078.448 kT | heat = -982.564 kT | DeltaE = 95.884 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2061.346 kT | heat = -1997.215 kT | DeltaE = 64.130 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4101.442 kT | heat = -3993.997 kT | DeltaE = 107.444 20.101 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 27.189 kT | heat = 36.254 kT | DeltaE = 63.443 timestep = 9.000 fs | nsteps = 2 | pseudowork = 38.195 kT | heat = 51.380 kT | DeltaE = 89.576 timestep = 9.000 fs | nsteps = 4 | pseudowork = 56.917 kT | heat = 28.031 kT | DeltaE = 84.949 timestep = 9.000 fs | nsteps = 8 | pseudowork = 47.193 kT | heat = 25.918 kT | DeltaE = 73.112 timestep = 9.000 fs | nsteps = 16 | pseudowork = 95.833 kT | heat = 19.510 kT | DeltaE = 115.344 timestep = 9.000 fs | nsteps = 32 | pseudowork = 121.359 kT | heat = -52.104 kT | DeltaE = 69.256 timestep = 9.000 fs | nsteps = 64 | pseudowork = 200.421 kT | heat = -135.515 kT | DeltaE = 64.905 timestep = 9.000 fs | nsteps = 128 | pseudowork = 384.677 kT | heat = -219.601 kT | DeltaE = 165.078 timestep = 9.000 fs | nsteps = 256 | pseudowork = 747.489 kT | heat = -637.160 kT | DeltaE = 110.330 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1368.789 kT | heat = -1183.583 kT | DeltaE = 185.207 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.366 s 242.311 s elapsed this iteration GHMC sample 52 / 1000 | accepted 9901 / 10000 (99.010 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.013 kT | heat = -12.364 kT | DeltaE = -12.351 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.004 kT | heat = -6.761 kT | DeltaE = -6.758 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.010 kT | heat = -11.009 kT | DeltaE = -11.019 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.038 kT | heat = -23.468 kT | DeltaE = -23.431 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.088 kT | heat = -11.319 kT | DeltaE = -11.231 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.064 kT | heat = -53.265 kT | DeltaE = -53.329 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.391 kT | heat = -31.689 kT | DeltaE = -32.080 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.290 kT | heat = -21.836 kT | DeltaE = -21.546 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.090 kT | heat = -17.550 kT | DeltaE = -16.458 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.008 kT | heat = -50.267 kT | DeltaE = -48.258 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 1.345 kT | heat = -29.542 kT | DeltaE = -28.192 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.993 kT | heat = -60.008 kT | DeltaE = -50.014 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 16.197 kT | heat = -62.292 kT | DeltaE = -46.095 20.105 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.003 kT | heat = 2.277 kT | DeltaE = 2.274 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.010 kT | heat = 0.883 kT | DeltaE = 0.893 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.061 kT | heat = -13.011 kT | DeltaE = -12.949 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.017 kT | heat = -34.233 kT | DeltaE = -34.216 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.185 kT | heat = -21.332 kT | DeltaE = -21.518 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.249 kT | heat = -50.429 kT | DeltaE = -50.179 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.623 kT | heat = -94.193 kT | DeltaE = -93.571 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.044 kT | heat = -25.525 kT | DeltaE = -25.482 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.878 kT | heat = -44.642 kT | DeltaE = -43.767 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.359 kT | heat = -57.723 kT | DeltaE = -57.371 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.893 kT | heat = -33.851 kT | DeltaE = -32.968 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.704 kT | heat = -28.744 kT | DeltaE = -27.053 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 0.791 kT | heat = -71.415 kT | DeltaE = -70.637 20.099 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.041 kT | heat = -22.482 kT | DeltaE = -22.441 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.100 kT | heat = -39.444 kT | DeltaE = -39.345 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.154 kT | heat = -8.522 kT | DeltaE = -8.368 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.037 kT | heat = -17.559 kT | DeltaE = -17.522 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.128 kT | heat = -86.475 kT | DeltaE = -86.602 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.145 kT | heat = -59.929 kT | DeltaE = -59.783 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.214 kT | heat = -102.027 kT | DeltaE = -101.812 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.661 kT | heat = -17.198 kT | DeltaE = -16.535 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.738 kT | heat = -45.929 kT | DeltaE = -46.668 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.194 kT | heat = 11.068 kT | DeltaE = 9.871 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -3.499 kT | heat = -19.195 kT | DeltaE = -22.698 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -5.227 kT | heat = -29.288 kT | DeltaE = -34.515 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.256 kT | heat = -58.987 kT | DeltaE = -62.247 20.473 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.024 kT | heat = 2.647 kT | DeltaE = 2.623 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.015 kT | heat = 0.564 kT | DeltaE = 0.549 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.002 kT | heat = -8.342 kT | DeltaE = -8.345 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.029 kT | heat = -20.409 kT | DeltaE = -20.437 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.118 kT | heat = -27.982 kT | DeltaE = -28.099 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.372 kT | heat = -30.428 kT | DeltaE = -30.799 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.010 kT | heat = 15.229 kT | DeltaE = 15.219 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.682 kT | heat = -36.998 kT | DeltaE = -38.679 timestep = 2.000 fs | nsteps = 256 | pseudowork = -2.277 kT | heat = -17.262 kT | DeltaE = -19.539 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.935 kT | heat = -73.362 kT | DeltaE = -76.297 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.770 kT | heat = -17.347 kT | DeltaE = -21.119 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -6.339 kT | heat = 48.363 kT | DeltaE = 42.018 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -5.102 kT | heat = -51.177 kT | DeltaE = -56.283 20.113 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.067 kT | heat = 8.331 kT | DeltaE = 8.398 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.372 kT | heat = 0.583 kT | DeltaE = 0.956 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.485 kT | heat = 6.183 kT | DeltaE = 6.668 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.056 kT | heat = -6.291 kT | DeltaE = -6.235 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.205 kT | heat = -2.903 kT | DeltaE = -2.697 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.150 kT | heat = 22.929 kT | DeltaE = 22.779 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.542 kT | heat = 3.717 kT | DeltaE = 4.259 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.242 kT | heat = -27.482 kT | DeltaE = -27.241 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.594 kT | heat = -70.097 kT | DeltaE = -68.503 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.726 kT | heat = -27.685 kT | DeltaE = -25.960 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.388 kT | heat = 38.920 kT | DeltaE = 42.307 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 3.184 kT | heat = -9.394 kT | DeltaE = -6.215 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.420 kT | heat = 8.121 kT | DeltaE = 9.537 20.109 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.212 kT | heat = -21.586 kT | DeltaE = -21.374 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.329 kT | heat = -46.947 kT | DeltaE = -46.617 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.239 kT | heat = -72.774 kT | DeltaE = -73.013 timestep = 3.000 fs | nsteps = 8 | pseudowork = -1.428 kT | heat = -83.875 kT | DeltaE = -85.304 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.589 kT | heat = -34.742 kT | DeltaE = -35.331 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.646 kT | heat = 56.237 kT | DeltaE = 56.882 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.214 kT | heat = -43.825 kT | DeltaE = -43.612 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.086 kT | heat = -20.590 kT | DeltaE = -21.678 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.057 kT | heat = 2.272 kT | DeltaE = 2.328 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.113 kT | heat = 20.186 kT | DeltaE = 21.298 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 6.018 kT | heat = 4.191 kT | DeltaE = 10.209 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.364 kT | heat = -37.689 kT | DeltaE = -32.322 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.006 kT | heat = -39.306 kT | DeltaE = -36.299 20.462 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.686 kT | heat = -11.512 kT | DeltaE = -10.826 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.280 kT | heat = 5.256 kT | DeltaE = 7.536 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.947 kT | heat = -13.921 kT | DeltaE = -10.975 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.821 kT | heat = -0.170 kT | DeltaE = 1.652 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.703 kT | heat = -25.668 kT | DeltaE = -24.966 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.005 kT | heat = -3.085 kT | DeltaE = -1.080 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.106 kT | heat = -13.039 kT | DeltaE = -11.933 timestep = 4.000 fs | nsteps = 128 | pseudowork = -0.367 kT | heat = -57.915 kT | DeltaE = -58.283 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.074 kT | heat = 88.079 kT | DeltaE = 92.152 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.511 kT | heat = 56.975 kT | DeltaE = 63.482 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 11.720 kT | heat = -63.235 kT | DeltaE = -51.522 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 19.783 kT | heat = -79.653 kT | DeltaE = -59.873 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 55.347 kT | heat = -100.041 kT | DeltaE = -44.699 20.087 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.567 kT | heat = 17.515 kT | DeltaE = 18.082 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.514 kT | heat = 57.812 kT | DeltaE = 60.326 timestep = 5.000 fs | nsteps = 4 | pseudowork = 5.834 kT | heat = 83.437 kT | DeltaE = 89.271 timestep = 5.000 fs | nsteps = 8 | pseudowork = -2.277 kT | heat = -4.334 kT | DeltaE = -6.611 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.092 kT | heat = -5.368 kT | DeltaE = -4.275 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.363 kT | heat = -0.134 kT | DeltaE = 4.228 timestep = 5.000 fs | nsteps = 64 | pseudowork = -0.888 kT | heat = 0.547 kT | DeltaE = -0.341 timestep = 5.000 fs | nsteps = 128 | pseudowork = 5.851 kT | heat = 32.022 kT | DeltaE = 37.872 timestep = 5.000 fs | nsteps = 256 | pseudowork = 10.464 kT | heat = 42.695 kT | DeltaE = 53.159 timestep = 5.000 fs | nsteps = 512 | pseudowork = 23.975 kT | heat = -31.337 kT | DeltaE = -7.360 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 43.637 kT | heat = -31.353 kT | DeltaE = 12.287 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 70.402 kT | heat = -105.991 kT | DeltaE = -35.593 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 140.416 kT | heat = -167.017 kT | DeltaE = -26.608 20.113 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.134 kT | heat = -48.989 kT | DeltaE = -44.855 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.822 kT | heat = -41.061 kT | DeltaE = -35.239 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.051 kT | heat = -61.826 kT | DeltaE = -56.775 timestep = 6.000 fs | nsteps = 8 | pseudowork = 9.624 kT | heat = -21.281 kT | DeltaE = -11.657 timestep = 6.000 fs | nsteps = 16 | pseudowork = 12.141 kT | heat = -6.522 kT | DeltaE = 5.618 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.111 kT | heat = -50.265 kT | DeltaE = -39.154 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.315 kT | heat = -12.288 kT | DeltaE = 2.026 timestep = 6.000 fs | nsteps = 128 | pseudowork = 19.126 kT | heat = -58.090 kT | DeltaE = -38.966 timestep = 6.000 fs | nsteps = 256 | pseudowork = 30.368 kT | heat = -15.081 kT | DeltaE = 15.287 timestep = 6.000 fs | nsteps = 512 | pseudowork = 63.093 kT | heat = -41.308 kT | DeltaE = 21.783 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 124.919 kT | heat = -61.530 kT | DeltaE = 63.390 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 232.557 kT | heat = -217.134 kT | DeltaE = 15.420 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 510.498 kT | heat = -436.872 kT | DeltaE = 73.627 20.458 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.663 kT | heat = -6.913 kT | DeltaE = 4.749 timestep = 7.000 fs | nsteps = 2 | pseudowork = 14.365 kT | heat = -34.706 kT | DeltaE = -20.341 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.036 kT | heat = -42.818 kT | DeltaE = -29.783 timestep = 7.000 fs | nsteps = 8 | pseudowork = 12.828 kT | heat = -46.024 kT | DeltaE = -33.196 timestep = 7.000 fs | nsteps = 16 | pseudowork = 11.622 kT | heat = 7.017 kT | DeltaE = 18.639 timestep = 7.000 fs | nsteps = 32 | pseudowork = 14.696 kT | heat = 28.143 kT | DeltaE = 42.839 timestep = 7.000 fs | nsteps = 64 | pseudowork = 30.153 kT | heat = 0.478 kT | DeltaE = 30.632 timestep = 7.000 fs | nsteps = 128 | pseudowork = 56.027 kT | heat = -10.919 kT | DeltaE = 45.108 timestep = 7.000 fs | nsteps = 256 | pseudowork = 98.462 kT | heat = -44.551 kT | DeltaE = 53.910 timestep = 7.000 fs | nsteps = 512 | pseudowork = 182.174 kT | heat = -29.171 kT | DeltaE = 153.003 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 340.103 kT | heat = -296.354 kT | DeltaE = 43.747 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 708.446 kT | heat = -684.397 kT | DeltaE = 24.045 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1475.708 kT | heat = -1313.307 kT | DeltaE = 162.393 20.099 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 19.982 kT | heat = -8.769 kT | DeltaE = 11.213 timestep = 8.000 fs | nsteps = 2 | pseudowork = 19.539 kT | heat = -4.078 kT | DeltaE = 15.461 timestep = 8.000 fs | nsteps = 4 | pseudowork = 26.868 kT | heat = 55.747 kT | DeltaE = 82.614 timestep = 8.000 fs | nsteps = 8 | pseudowork = 34.121 kT | heat = 67.310 kT | DeltaE = 101.431 timestep = 8.000 fs | nsteps = 16 | pseudowork = 49.779 kT | heat = 35.714 kT | DeltaE = 85.493 timestep = 8.000 fs | nsteps = 32 | pseudowork = 66.903 kT | heat = 14.289 kT | DeltaE = 81.192 timestep = 8.000 fs | nsteps = 64 | pseudowork = 91.780 kT | heat = -6.228 kT | DeltaE = 85.553 timestep = 8.000 fs | nsteps = 128 | pseudowork = 164.746 kT | heat = -111.713 kT | DeltaE = 53.035 timestep = 8.000 fs | nsteps = 256 | pseudowork = 325.890 kT | heat = -206.884 kT | DeltaE = 119.006 timestep = 8.000 fs | nsteps = 512 | pseudowork = 562.565 kT | heat = -454.511 kT | DeltaE = 108.054 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1118.569 kT | heat = -975.182 kT | DeltaE = 143.386 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2129.230 kT | heat = -1977.660 kT | DeltaE = 151.565 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4172.305 kT | heat = -4166.964 kT | DeltaE = 5.332 20.107 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 42.445 kT | heat = 10.470 kT | DeltaE = 52.915 timestep = 9.000 fs | nsteps = 2 | pseudowork = 40.764 kT | heat = 33.325 kT | DeltaE = 74.089 timestep = 9.000 fs | nsteps = 4 | pseudowork = 51.454 kT | heat = -4.317 kT | DeltaE = 47.137 timestep = 9.000 fs | nsteps = 8 | pseudowork = 50.759 kT | heat = -24.753 kT | DeltaE = 26.006 timestep = 9.000 fs | nsteps = 16 | pseudowork = 80.431 kT | heat = 17.966 kT | DeltaE = 98.396 timestep = 9.000 fs | nsteps = 32 | pseudowork = 138.645 kT | heat = 19.340 kT | DeltaE = 157.985 timestep = 9.000 fs | nsteps = 64 | pseudowork = 220.320 kT | heat = -88.976 kT | DeltaE = 131.343 timestep = 9.000 fs | nsteps = 128 | pseudowork = 399.166 kT | heat = -222.205 kT | DeltaE = 176.961 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.390 s 242.871 s elapsed this iteration GHMC sample 53 / 1000 | accepted 9877 / 10000 (98.770 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.039 kT | heat = 13.207 kT | DeltaE = 13.168 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.056 kT | heat = 0.312 kT | DeltaE = 0.257 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.015 kT | heat = -6.850 kT | DeltaE = -6.865 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.065 kT | heat = -5.024 kT | DeltaE = -4.959 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.291 kT | heat = -21.480 kT | DeltaE = -21.188 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.320 kT | heat = -35.284 kT | DeltaE = -34.963 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.851 kT | heat = -24.614 kT | DeltaE = -23.762 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.963 kT | heat = -18.017 kT | DeltaE = -17.052 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.981 kT | heat = -34.377 kT | DeltaE = -32.395 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.258 kT | heat = -59.959 kT | DeltaE = -57.699 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.389 kT | heat = 13.529 kT | DeltaE = 17.917 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 7.454 kT | heat = -107.795 kT | DeltaE = -100.339 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 28.809 kT | heat = -85.987 kT | DeltaE = -57.183 20.447 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.035 kT | heat = -13.291 kT | DeltaE = -13.327 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.084 kT | heat = -17.302 kT | DeltaE = -17.386 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.113 kT | heat = -25.579 kT | DeltaE = -25.691 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.081 kT | heat = -2.242 kT | DeltaE = -2.322 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.046 kT | heat = -15.568 kT | DeltaE = -15.521 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.184 kT | heat = -60.767 kT | DeltaE = -60.582 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.580 kT | heat = -76.537 kT | DeltaE = -75.956 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.773 kT | heat = -93.146 kT | DeltaE = -92.371 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.746 kT | heat = -11.709 kT | DeltaE = -10.963 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.519 kT | heat = -94.381 kT | DeltaE = -93.863 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.279 kT | heat = 1.897 kT | DeltaE = 3.175 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.581 kT | heat = -46.753 kT | DeltaE = -45.173 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.129 kT | heat = -83.475 kT | DeltaE = -80.343 20.151 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.028 kT | heat = -9.988 kT | DeltaE = -10.016 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.044 kT | heat = 23.579 kT | DeltaE = 23.535 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.040 kT | heat = -4.934 kT | DeltaE = -4.974 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.104 kT | heat = -2.719 kT | DeltaE = -2.615 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.446 kT | heat = -47.036 kT | DeltaE = -46.589 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.484 kT | heat = 21.898 kT | DeltaE = 22.382 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.098 kT | heat = -20.386 kT | DeltaE = -20.288 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.538 kT | heat = -15.229 kT | DeltaE = -14.690 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.438 kT | heat = -74.965 kT | DeltaE = -75.402 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.883 kT | heat = 5.299 kT | DeltaE = 6.182 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.045 kT | heat = -88.840 kT | DeltaE = -88.797 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.480 kT | heat = -83.168 kT | DeltaE = -84.652 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.225 kT | heat = -53.658 kT | DeltaE = -54.887 20.114 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.141 kT | heat = -0.888 kT | DeltaE = -1.030 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.130 kT | heat = -8.645 kT | DeltaE = -8.774 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.149 kT | heat = 28.247 kT | DeltaE = 28.396 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.105 kT | heat = 46.490 kT | DeltaE = 46.385 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.058 kT | heat = 78.468 kT | DeltaE = 78.411 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.456 kT | heat = 30.405 kT | DeltaE = 29.950 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.556 kT | heat = -24.745 kT | DeltaE = -25.300 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.556 kT | heat = -112.292 kT | DeltaE = -112.847 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.058 kT | heat = -111.716 kT | DeltaE = -112.774 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.301 kT | heat = -37.751 kT | DeltaE = -37.450 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.590 kT | heat = -33.728 kT | DeltaE = -33.143 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.854 kT | heat = -151.208 kT | DeltaE = -154.067 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -7.195 kT | heat = -102.742 kT | DeltaE = -109.946 20.108 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.281 kT | heat = -14.554 kT | DeltaE = -14.836 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.202 kT | heat = -23.223 kT | DeltaE = -23.425 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.607 kT | heat = -47.909 kT | DeltaE = -47.302 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.037 kT | heat = -17.324 kT | DeltaE = -17.361 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.588 kT | heat = -20.414 kT | DeltaE = -21.003 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.405 kT | heat = -28.216 kT | DeltaE = -28.622 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.210 kT | heat = -26.936 kT | DeltaE = -27.147 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.217 kT | heat = -60.332 kT | DeltaE = -61.550 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.215 kT | heat = -32.206 kT | DeltaE = -32.422 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.556 kT | heat = -83.551 kT | DeltaE = -84.109 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.451 kT | heat = -37.101 kT | DeltaE = -38.555 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.155 kT | heat = -78.767 kT | DeltaE = -76.615 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.975 kT | heat = -59.543 kT | DeltaE = -62.521 20.109 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.299 kT | heat = 17.811 kT | DeltaE = 17.512 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.146 kT | heat = 36.336 kT | DeltaE = 36.483 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.512 kT | heat = 28.755 kT | DeltaE = 29.267 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.220 kT | heat = -19.175 kT | DeltaE = -19.395 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.430 kT | heat = 30.492 kT | DeltaE = 30.062 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.384 kT | heat = -59.887 kT | DeltaE = -59.502 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.810 kT | heat = -50.764 kT | DeltaE = -51.572 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.232 kT | heat = -29.600 kT | DeltaE = -29.368 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.808 kT | heat = -42.431 kT | DeltaE = -43.240 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.239 kT | heat = -14.734 kT | DeltaE = -14.494 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.603 kT | heat = -81.940 kT | DeltaE = -80.337 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.567 kT | heat = -109.011 kT | DeltaE = -107.441 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 2.581 kT | heat = -25.775 kT | DeltaE = -23.186 20.091 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.143 kT | heat = 0.889 kT | DeltaE = 0.746 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.001 kT | heat = 14.220 kT | DeltaE = 14.219 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.655 kT | heat = 16.734 kT | DeltaE = 16.080 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.931 kT | heat = 31.105 kT | DeltaE = 33.036 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.033 kT | heat = -33.530 kT | DeltaE = -33.498 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.212 kT | heat = 19.192 kT | DeltaE = 19.404 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.296 kT | heat = 1.912 kT | DeltaE = 2.208 timestep = 4.000 fs | nsteps = 128 | pseudowork = -1.228 kT | heat = -83.072 kT | DeltaE = -84.298 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.084 kT | heat = -51.614 kT | DeltaE = -48.530 timestep = 4.000 fs | nsteps = 512 | pseudowork = 10.213 kT | heat = -0.882 kT | DeltaE = 9.329 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 18.889 kT | heat = -83.147 kT | DeltaE = -64.260 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 25.025 kT | heat = -151.789 kT | DeltaE = -126.765 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 52.442 kT | heat = -91.899 kT | DeltaE = -39.461 20.120 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.696 kT | heat = -6.810 kT | DeltaE = -6.113 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.572 kT | heat = 38.904 kT | DeltaE = 41.477 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.158 kT | heat = 7.086 kT | DeltaE = 7.244 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.614 kT | heat = 16.657 kT | DeltaE = 18.271 timestep = 5.000 fs | nsteps = 16 | pseudowork = -0.111 kT | heat = -36.620 kT | DeltaE = -36.730 timestep = 5.000 fs | nsteps = 32 | pseudowork = 0.831 kT | heat = -84.065 kT | DeltaE = -83.233 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.548 kT | heat = 17.815 kT | DeltaE = 22.363 timestep = 5.000 fs | nsteps = 128 | pseudowork = 5.153 kT | heat = -0.592 kT | DeltaE = 4.561 timestep = 5.000 fs | nsteps = 256 | pseudowork = 1.546 kT | heat = -10.026 kT | DeltaE = -8.480 timestep = 5.000 fs | nsteps = 512 | pseudowork = 17.370 kT | heat = -48.100 kT | DeltaE = -30.730 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 38.361 kT | heat = -90.707 kT | DeltaE = -52.346 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 84.261 kT | heat = -64.050 kT | DeltaE = 20.208 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 180.781 kT | heat = -231.906 kT | DeltaE = -51.126 20.123 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.098 kT | heat = -35.460 kT | DeltaE = -31.361 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.879 kT | heat = -67.831 kT | DeltaE = -61.951 timestep = 6.000 fs | nsteps = 4 | pseudowork = 1.781 kT | heat = -5.442 kT | DeltaE = -3.660 timestep = 6.000 fs | nsteps = 8 | pseudowork = 11.781 kT | heat = -23.894 kT | DeltaE = -12.113 timestep = 6.000 fs | nsteps = 16 | pseudowork = 4.211 kT | heat = 8.324 kT | DeltaE = 12.535 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.354 kT | heat = -55.429 kT | DeltaE = -48.076 timestep = 6.000 fs | nsteps = 64 | pseudowork = 12.184 kT | heat = -14.950 kT | DeltaE = -2.766 timestep = 6.000 fs | nsteps = 128 | pseudowork = 13.356 kT | heat = -70.879 kT | DeltaE = -57.522 timestep = 6.000 fs | nsteps = 256 | pseudowork = 33.957 kT | heat = -31.036 kT | DeltaE = 2.919 timestep = 6.000 fs | nsteps = 512 | pseudowork = 73.039 kT | heat = -125.182 kT | DeltaE = -52.146 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 127.807 kT | heat = -148.515 kT | DeltaE = -20.710 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 256.030 kT | heat = -248.074 kT | DeltaE = 7.953 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 514.894 kT | heat = -554.246 kT | DeltaE = -39.354 20.112 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.809 kT | heat = -26.023 kT | DeltaE = -19.214 timestep = 7.000 fs | nsteps = 2 | pseudowork = 7.744 kT | heat = -38.562 kT | DeltaE = -30.818 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.067 kT | heat = 7.380 kT | DeltaE = 14.447 timestep = 7.000 fs | nsteps = 8 | pseudowork = 12.471 kT | heat = 7.446 kT | DeltaE = 19.917 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.584 kT | heat = -35.351 kT | DeltaE = -19.766 timestep = 7.000 fs | nsteps = 32 | pseudowork = 24.236 kT | heat = 109.133 kT | DeltaE = 133.369 timestep = 7.000 fs | nsteps = 64 | pseudowork = 29.578 kT | heat = 1.118 kT | DeltaE = 30.696 timestep = 7.000 fs | nsteps = 128 | pseudowork = 47.048 kT | heat = -73.895 kT | DeltaE = -26.847 timestep = 7.000 fs | nsteps = 256 | pseudowork = 95.805 kT | heat = -46.661 kT | DeltaE = 49.144 timestep = 7.000 fs | nsteps = 512 | pseudowork = 202.031 kT | heat = -156.497 kT | DeltaE = 45.536 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 403.607 kT | heat = -390.507 kT | DeltaE = 13.102 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 774.929 kT | heat = -700.536 kT | DeltaE = 74.392 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1502.068 kT | heat = -1523.333 kT | DeltaE = -21.273 20.106 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 17.379 kT | heat = -30.809 kT | DeltaE = -13.430 timestep = 8.000 fs | nsteps = 2 | pseudowork = 14.682 kT | heat = 3.387 kT | DeltaE = 18.069 timestep = 8.000 fs | nsteps = 4 | pseudowork = 15.380 kT | heat = -17.093 kT | DeltaE = -1.713 timestep = 8.000 fs | nsteps = 8 | pseudowork = 33.389 kT | heat = -22.489 kT | DeltaE = 10.900 timestep = 8.000 fs | nsteps = 16 | pseudowork = 36.551 kT | heat = -50.465 kT | DeltaE = -13.914 timestep = 8.000 fs | nsteps = 32 | pseudowork = 54.375 kT | heat = 46.419 kT | DeltaE = 100.794 timestep = 8.000 fs | nsteps = 64 | pseudowork = 85.385 kT | heat = -82.401 kT | DeltaE = 2.984 timestep = 8.000 fs | nsteps = 128 | pseudowork = 162.611 kT | heat = -48.572 kT | DeltaE = 114.038 timestep = 8.000 fs | nsteps = 256 | pseudowork = 278.533 kT | heat = -261.413 kT | DeltaE = 17.120 timestep = 8.000 fs | nsteps = 512 | pseudowork = 569.514 kT | heat = -514.798 kT | DeltaE = 54.716 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1061.819 kT | heat = -1020.920 kT | DeltaE = 40.899 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1928.295 kT | heat = -1897.395 kT | DeltaE = 30.900 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4066.079 kT | heat = -3974.389 kT | DeltaE = 91.686 20.114 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 51.728 kT | heat = -11.121 kT | DeltaE = 40.608 timestep = 9.000 fs | nsteps = 2 | pseudowork = 32.426 kT | heat = -0.438 kT | DeltaE = 31.988 timestep = 9.000 fs | nsteps = 4 | pseudowork = 59.334 kT | heat = 55.894 kT | DeltaE = 115.229 timestep = 9.000 fs | nsteps = 8 | pseudowork = 68.752 kT | heat = -29.967 kT | DeltaE = 38.786 timestep = 9.000 fs | nsteps = 16 | pseudowork = 99.584 kT | heat = -61.563 kT | DeltaE = 38.021 timestep = 9.000 fs | nsteps = 32 | pseudowork = 131.468 kT | heat = -33.301 kT | DeltaE = 98.166 timestep = 9.000 fs | nsteps = 64 | pseudowork = 245.907 kT | heat = -149.236 kT | DeltaE = 96.671 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.041 s 241.876 s elapsed this iteration GHMC sample 54 / 1000 | accepted 9872 / 10000 (98.720 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.007 kT | heat = -0.754 kT | DeltaE = -0.747 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.001 kT | heat = 7.321 kT | DeltaE = 7.319 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.015 kT | heat = 1.865 kT | DeltaE = 1.879 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.028 kT | heat = 20.746 kT | DeltaE = 20.774 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.115 kT | heat = 51.611 kT | DeltaE = 51.727 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.050 kT | heat = 71.353 kT | DeltaE = 71.403 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.011 kT | heat = 94.071 kT | DeltaE = 94.083 timestep = 0.500 fs | nsteps = 128 | pseudowork = -1.305 kT | heat = 108.996 kT | DeltaE = 107.692 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.155 kT | heat = 124.091 kT | DeltaE = 124.246 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.160 kT | heat = 24.109 kT | DeltaE = 25.268 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 0.958 kT | heat = -5.702 kT | DeltaE = -4.745 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 5.770 kT | heat = -26.379 kT | DeltaE = -20.607 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 14.948 kT | heat = 46.587 kT | DeltaE = 61.535 20.089 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.020 kT | heat = -0.018 kT | DeltaE = 0.003 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.066 kT | heat = 3.146 kT | DeltaE = 3.211 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.150 kT | heat = 36.283 kT | DeltaE = 36.433 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.286 kT | heat = 20.498 kT | DeltaE = 20.785 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.450 kT | heat = 61.014 kT | DeltaE = 61.464 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.480 kT | heat = 23.365 kT | DeltaE = 23.846 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.236 kT | heat = 13.852 kT | DeltaE = 14.088 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.440 kT | heat = 75.982 kT | DeltaE = 76.422 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.989 kT | heat = 0.223 kT | DeltaE = 1.213 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.977 kT | heat = 45.909 kT | DeltaE = 46.890 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.037 kT | heat = 2.342 kT | DeltaE = 4.378 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.293 kT | heat = 40.057 kT | DeltaE = 42.352 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -0.172 kT | heat = 68.360 kT | DeltaE = 68.189 20.476 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.034 kT | heat = 11.217 kT | DeltaE = 11.251 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.034 kT | heat = 29.947 kT | DeltaE = 29.980 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.044 kT | heat = 41.379 kT | DeltaE = 41.423 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.051 kT | heat = 26.636 kT | DeltaE = 26.584 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.176 kT | heat = 10.269 kT | DeltaE = 10.093 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.017 kT | heat = 9.451 kT | DeltaE = 9.466 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.038 kT | heat = 22.374 kT | DeltaE = 22.335 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.374 kT | heat = 53.522 kT | DeltaE = 53.146 timestep = 1.500 fs | nsteps = 256 | pseudowork = -2.123 kT | heat = 23.373 kT | DeltaE = 21.250 timestep = 1.500 fs | nsteps = 512 | pseudowork = -3.391 kT | heat = 111.669 kT | DeltaE = 108.277 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -4.678 kT | heat = 11.457 kT | DeltaE = 6.774 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -4.057 kT | heat = 34.061 kT | DeltaE = 29.997 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -5.977 kT | heat = 87.855 kT | DeltaE = 81.863 20.041 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.009 kT | heat = 26.216 kT | DeltaE = 26.224 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.077 kT | heat = 41.185 kT | DeltaE = 41.262 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.290 kT | heat = 81.468 kT | DeltaE = 81.758 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.146 kT | heat = 78.408 kT | DeltaE = 78.553 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.258 kT | heat = -22.799 kT | DeltaE = -22.542 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.208 kT | heat = -33.504 kT | DeltaE = -33.296 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.346 kT | heat = 28.354 kT | DeltaE = 28.006 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.555 kT | heat = 51.177 kT | DeltaE = 51.732 timestep = 2.000 fs | nsteps = 256 | pseudowork = 2.377 kT | heat = 94.934 kT | DeltaE = 97.309 timestep = 2.000 fs | nsteps = 512 | pseudowork = 2.119 kT | heat = 63.798 kT | DeltaE = 65.915 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.294 kT | heat = -38.751 kT | DeltaE = -41.053 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -5.344 kT | heat = 29.963 kT | DeltaE = 24.610 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -5.800 kT | heat = -0.507 kT | DeltaE = -6.311 20.081 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.176 kT | heat = 15.703 kT | DeltaE = 15.879 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.377 kT | heat = 44.065 kT | DeltaE = 44.442 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.802 kT | heat = 71.107 kT | DeltaE = 71.909 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.183 kT | heat = 35.559 kT | DeltaE = 35.742 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.922 kT | heat = 63.510 kT | DeltaE = 64.432 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.744 kT | heat = 74.038 kT | DeltaE = 74.782 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.045 kT | heat = 34.461 kT | DeltaE = 35.506 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.335 kT | heat = -13.215 kT | DeltaE = -12.880 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.891 kT | heat = 40.482 kT | DeltaE = 41.372 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.879 kT | heat = 88.641 kT | DeltaE = 90.520 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.446 kT | heat = -5.138 kT | DeltaE = -5.585 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.325 kT | heat = 9.458 kT | DeltaE = 8.132 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -1.773 kT | heat = 26.876 kT | DeltaE = 25.106 20.438 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.073 kT | heat = 16.998 kT | DeltaE = 17.071 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.122 kT | heat = -32.179 kT | DeltaE = -32.058 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.209 kT | heat = 17.421 kT | DeltaE = 17.630 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.104 kT | heat = 34.464 kT | DeltaE = 34.568 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.118 kT | heat = 5.505 kT | DeltaE = 5.623 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.264 kT | heat = 12.278 kT | DeltaE = 12.542 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.464 kT | heat = -16.701 kT | DeltaE = -16.237 timestep = 3.000 fs | nsteps = 128 | pseudowork = 3.390 kT | heat = 60.824 kT | DeltaE = 64.213 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.486 kT | heat = 94.226 kT | DeltaE = 97.712 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.941 kT | heat = 33.137 kT | DeltaE = 35.081 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.909 kT | heat = 58.927 kT | DeltaE = 62.838 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 6.582 kT | heat = 87.099 kT | DeltaE = 93.682 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 8.452 kT | heat = 89.788 kT | DeltaE = 98.247 20.059 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.209 kT | heat = 12.947 kT | DeltaE = 13.156 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.094 kT | heat = 8.380 kT | DeltaE = 9.474 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.776 kT | heat = 9.975 kT | DeltaE = 9.198 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.082 kT | heat = 72.603 kT | DeltaE = 72.685 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.887 kT | heat = 31.922 kT | DeltaE = 31.035 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.943 kT | heat = 75.654 kT | DeltaE = 76.596 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.352 kT | heat = 44.748 kT | DeltaE = 49.101 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.999 kT | heat = 73.079 kT | DeltaE = 77.079 timestep = 4.000 fs | nsteps = 256 | pseudowork = 7.512 kT | heat = 57.350 kT | DeltaE = 64.864 timestep = 4.000 fs | nsteps = 512 | pseudowork = 13.846 kT | heat = 56.603 kT | DeltaE = 70.450 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 21.336 kT | heat = 24.833 kT | DeltaE = 46.171 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 29.183 kT | heat = 53.041 kT | DeltaE = 82.227 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 46.984 kT | heat = 46.129 kT | DeltaE = 93.114 20.084 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.922 kT | heat = 52.889 kT | DeltaE = 54.812 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.896 kT | heat = 38.021 kT | DeltaE = 41.917 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.249 kT | heat = 91.279 kT | DeltaE = 94.528 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.423 kT | heat = 26.113 kT | DeltaE = 25.690 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.640 kT | heat = 150.279 kT | DeltaE = 155.919 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.364 kT | heat = 120.857 kT | DeltaE = 126.221 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.982 kT | heat = 120.664 kT | DeltaE = 125.646 timestep = 5.000 fs | nsteps = 128 | pseudowork = 5.960 kT | heat = 28.197 kT | DeltaE = 34.157 timestep = 5.000 fs | nsteps = 256 | pseudowork = 12.248 kT | heat = 85.041 kT | DeltaE = 97.287 timestep = 5.000 fs | nsteps = 512 | pseudowork = 18.233 kT | heat = 18.142 kT | DeltaE = 36.376 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 34.969 kT | heat = 56.262 kT | DeltaE = 91.235 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 68.585 kT | heat = 16.265 kT | DeltaE = 84.852 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 173.883 kT | heat = -129.915 kT | DeltaE = 43.971 20.434 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.259 kT | heat = 16.372 kT | DeltaE = 19.631 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.034 kT | heat = 23.216 kT | DeltaE = 29.250 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.174 kT | heat = 43.878 kT | DeltaE = 48.052 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.775 kT | heat = 14.282 kT | DeltaE = 20.057 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.632 kT | heat = 140.877 kT | DeltaE = 151.509 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.018 kT | heat = 93.699 kT | DeltaE = 103.716 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.631 kT | heat = 114.524 kT | DeltaE = 130.154 timestep = 6.000 fs | nsteps = 128 | pseudowork = 22.443 kT | heat = 115.930 kT | DeltaE = 138.371 timestep = 6.000 fs | nsteps = 256 | pseudowork = 34.262 kT | heat = 85.252 kT | DeltaE = 119.513 timestep = 6.000 fs | nsteps = 512 | pseudowork = 54.734 kT | heat = 55.470 kT | DeltaE = 110.202 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 114.133 kT | heat = -60.939 kT | DeltaE = 53.191 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 255.110 kT | heat = -164.128 kT | DeltaE = 90.981 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 527.311 kT | heat = -439.846 kT | DeltaE = 87.462 20.083 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.903 kT | heat = 28.199 kT | DeltaE = 38.101 timestep = 7.000 fs | nsteps = 2 | pseudowork = 5.830 kT | heat = 9.314 kT | DeltaE = 15.143 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.780 kT | heat = 23.846 kT | DeltaE = 31.626 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.232 kT | heat = 70.319 kT | DeltaE = 85.551 timestep = 7.000 fs | nsteps = 16 | pseudowork = 19.609 kT | heat = 112.167 kT | DeltaE = 131.775 timestep = 7.000 fs | nsteps = 32 | pseudowork = 17.057 kT | heat = 117.841 kT | DeltaE = 134.898 timestep = 7.000 fs | nsteps = 64 | pseudowork = 45.616 kT | heat = 89.661 kT | DeltaE = 135.276 timestep = 7.000 fs | nsteps = 128 | pseudowork = 60.385 kT | heat = 47.223 kT | DeltaE = 107.606 timestep = 7.000 fs | nsteps = 256 | pseudowork = 94.138 kT | heat = -49.615 kT | DeltaE = 44.520 timestep = 7.000 fs | nsteps = 512 | pseudowork = 209.442 kT | heat = -72.196 kT | DeltaE = 137.242 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 346.643 kT | heat = -330.923 kT | DeltaE = 15.720 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 660.641 kT | heat = -566.615 kT | DeltaE = 94.022 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1419.819 kT | heat = -1303.341 kT | DeltaE = 116.472 20.067 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 22.009 kT | heat = 69.399 kT | DeltaE = 91.407 timestep = 8.000 fs | nsteps = 2 | pseudowork = 19.006 kT | heat = 47.276 kT | DeltaE = 66.281 timestep = 8.000 fs | nsteps = 4 | pseudowork = 34.611 kT | heat = 63.549 kT | DeltaE = 98.161 timestep = 8.000 fs | nsteps = 8 | pseudowork = 31.502 kT | heat = 78.050 kT | DeltaE = 109.552 timestep = 8.000 fs | nsteps = 16 | pseudowork = 42.437 kT | heat = 71.155 kT | DeltaE = 113.593 timestep = 8.000 fs | nsteps = 32 | pseudowork = 68.931 kT | heat = 79.387 kT | DeltaE = 148.318 timestep = 8.000 fs | nsteps = 64 | pseudowork = 95.377 kT | heat = 114.189 kT | DeltaE = 209.566 timestep = 8.000 fs | nsteps = 128 | pseudowork = 151.877 kT | heat = -25.507 kT | DeltaE = 126.370 timestep = 8.000 fs | nsteps = 256 | pseudowork = 295.546 kT | heat = -88.154 kT | DeltaE = 207.395 timestep = 8.000 fs | nsteps = 512 | pseudowork = 564.239 kT | heat = -440.179 kT | DeltaE = 124.065 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1076.481 kT | heat = -960.196 kT | DeltaE = 116.287 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2132.508 kT | heat = -2064.793 kT | DeltaE = 67.709 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4076.766 kT | heat = -3952.328 kT | DeltaE = 124.424 20.424 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 35.913 kT | heat = 35.518 kT | DeltaE = 71.431 timestep = 9.000 fs | nsteps = 2 | pseudowork = 33.238 kT | heat = 89.633 kT | DeltaE = 122.871 timestep = 9.000 fs | nsteps = 4 | pseudowork = 44.933 kT | heat = 81.355 kT | DeltaE = 126.288 timestep = 9.000 fs | nsteps = 8 | pseudowork = 49.442 kT | heat = 95.544 kT | DeltaE = 144.986 timestep = 9.000 fs | nsteps = 16 | pseudowork = 64.199 kT | heat = 61.077 kT | DeltaE = 125.276 timestep = 9.000 fs | nsteps = 32 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.990 s 242.509 s elapsed this iteration GHMC sample 55 / 1000 | accepted 9901 / 10000 (99.010 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.019 kT | heat = -11.412 kT | DeltaE = -11.393 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.053 kT | heat = -14.236 kT | DeltaE = -14.183 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.118 kT | heat = -2.243 kT | DeltaE = -2.125 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.226 kT | heat = 16.737 kT | DeltaE = 16.963 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.480 kT | heat = 10.163 kT | DeltaE = 10.643 timestep = 0.500 fs | nsteps = 32 | pseudowork = 1.271 kT | heat = 26.886 kT | DeltaE = 28.156 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.666 kT | heat = 29.985 kT | DeltaE = 31.651 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.689 kT | heat = 27.454 kT | DeltaE = 29.143 timestep = 0.500 fs | nsteps = 256 | pseudowork = 4.463 kT | heat = 30.127 kT | DeltaE = 34.589 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.897 kT | heat = 39.419 kT | DeltaE = 44.317 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 9.513 kT | heat = -15.426 kT | DeltaE = -5.913 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.871 kT | heat = 10.781 kT | DeltaE = 25.656 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 20.583 kT | heat = 118.554 kT | DeltaE = 139.135 20.117 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.037 kT | heat = 10.865 kT | DeltaE = 10.902 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.060 kT | heat = 0.134 kT | DeltaE = 0.194 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.150 kT | heat = 7.746 kT | DeltaE = 7.896 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.262 kT | heat = 32.155 kT | DeltaE = 32.416 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.447 kT | heat = 11.009 kT | DeltaE = 11.455 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.541 kT | heat = -4.874 kT | DeltaE = -4.333 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.482 kT | heat = 8.491 kT | DeltaE = 8.971 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.044 kT | heat = 63.240 kT | DeltaE = 63.283 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.948 kT | heat = 59.066 kT | DeltaE = 58.118 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.004 kT | heat = -10.891 kT | DeltaE = -11.896 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.034 kT | heat = 33.020 kT | DeltaE = 32.984 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.300 kT | heat = 46.401 kT | DeltaE = 46.097 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.068 kT | heat = -3.260 kT | DeltaE = -0.195 20.105 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.022 kT | heat = 11.187 kT | DeltaE = 11.209 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.036 kT | heat = 32.986 kT | DeltaE = 33.022 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.100 kT | heat = 48.179 kT | DeltaE = 48.278 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.145 kT | heat = 44.436 kT | DeltaE = 44.580 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.322 kT | heat = 61.345 kT | DeltaE = 61.666 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.427 kT | heat = 71.766 kT | DeltaE = 72.193 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.340 kT | heat = 4.060 kT | DeltaE = 4.400 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.211 kT | heat = 9.480 kT | DeltaE = 9.268 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.111 kT | heat = 34.291 kT | DeltaE = 34.182 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.905 kT | heat = 39.834 kT | DeltaE = 40.741 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.650 kT | heat = 54.423 kT | DeltaE = 56.075 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.239 kT | heat = 59.778 kT | DeltaE = 57.541 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.278 kT | heat = -15.156 kT | DeltaE = -18.424 20.109 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.028 kT | heat = -18.049 kT | DeltaE = -18.077 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.022 kT | heat = -33.764 kT | DeltaE = -33.787 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.073 kT | heat = -12.876 kT | DeltaE = -12.949 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.360 kT | heat = -0.775 kT | DeltaE = -0.415 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.405 kT | heat = -4.749 kT | DeltaE = -4.344 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.143 kT | heat = 63.443 kT | DeltaE = 63.587 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.580 kT | heat = 104.733 kT | DeltaE = 105.313 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.969 kT | heat = 31.877 kT | DeltaE = 32.845 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.729 kT | heat = 5.993 kT | DeltaE = 7.722 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.181 kT | heat = -11.785 kT | DeltaE = -11.604 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.622 kT | heat = -8.636 kT | DeltaE = -10.261 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -5.703 kT | heat = -18.285 kT | DeltaE = -23.990 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -6.814 kT | heat = 39.100 kT | DeltaE = 32.284 20.103 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.062 kT | heat = 16.912 kT | DeltaE = 16.851 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.026 kT | heat = 9.722 kT | DeltaE = 9.748 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.289 kT | heat = 54.301 kT | DeltaE = 54.590 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.958 kT | heat = 26.132 kT | DeltaE = 27.090 timestep = 2.500 fs | nsteps = 16 | pseudowork = 1.421 kT | heat = 79.461 kT | DeltaE = 80.882 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.796 kT | heat = 31.954 kT | DeltaE = 32.749 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.085 kT | heat = 17.745 kT | DeltaE = 18.830 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.821 kT | heat = 78.624 kT | DeltaE = 79.445 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.000 kT | heat = 24.125 kT | DeltaE = 25.126 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.597 kT | heat = 37.734 kT | DeltaE = 38.334 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.696 kT | heat = 19.401 kT | DeltaE = 20.100 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.594 kT | heat = 5.510 kT | DeltaE = 7.108 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 3.610 kT | heat = 28.678 kT | DeltaE = 32.294 20.125 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.018 kT | heat = -10.899 kT | DeltaE = -10.881 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.118 kT | heat = -34.277 kT | DeltaE = -34.396 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.185 kT | heat = -33.275 kT | DeltaE = -33.091 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.738 kT | heat = -40.406 kT | DeltaE = -41.144 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.681 kT | heat = 7.109 kT | DeltaE = 8.789 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.271 kT | heat = 27.061 kT | DeltaE = 28.332 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.690 kT | heat = 30.809 kT | DeltaE = 32.499 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.432 kT | heat = 98.061 kT | DeltaE = 100.492 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.388 kT | heat = -3.985 kT | DeltaE = -3.598 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.666 kT | heat = 65.316 kT | DeltaE = 63.650 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.159 kT | heat = 64.086 kT | DeltaE = 63.926 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -2.074 kT | heat = 6.480 kT | DeltaE = 4.403 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 2.811 kT | heat = 194.911 kT | DeltaE = 197.721 20.111 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.038 kT | heat = 26.966 kT | DeltaE = 26.928 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.409 kT | heat = 33.284 kT | DeltaE = 33.693 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.261 kT | heat = 47.606 kT | DeltaE = 49.867 timestep = 4.000 fs | nsteps = 8 | pseudowork = 3.502 kT | heat = 48.715 kT | DeltaE = 52.217 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.698 kT | heat = 42.561 kT | DeltaE = 45.259 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.508 kT | heat = 82.054 kT | DeltaE = 84.561 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.696 kT | heat = 48.011 kT | DeltaE = 51.708 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.815 kT | heat = 95.432 kT | DeltaE = 97.247 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.423 kT | heat = 100.101 kT | DeltaE = 104.525 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.698 kT | heat = 65.236 kT | DeltaE = 71.936 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 17.427 kT | heat = 73.179 kT | DeltaE = 90.607 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 30.505 kT | heat = 40.186 kT | DeltaE = 70.693 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 65.372 kT | heat = 78.907 kT | DeltaE = 144.283 20.039 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.095 kT | heat = 16.414 kT | DeltaE = 17.508 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.101 kT | heat = 8.887 kT | DeltaE = 11.987 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.011 kT | heat = 39.350 kT | DeltaE = 42.362 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.247 kT | heat = 96.009 kT | DeltaE = 101.256 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.716 kT | heat = 94.145 kT | DeltaE = 97.861 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.571 kT | heat = 56.927 kT | DeltaE = 61.498 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.815 kT | heat = 77.239 kT | DeltaE = 84.053 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.937 kT | heat = 141.828 kT | DeltaE = 152.764 timestep = 5.000 fs | nsteps = 256 | pseudowork = 14.491 kT | heat = 26.219 kT | DeltaE = 40.708 timestep = 5.000 fs | nsteps = 512 | pseudowork = 21.419 kT | heat = 13.910 kT | DeltaE = 35.326 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 48.544 kT | heat = 48.210 kT | DeltaE = 96.748 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 91.325 kT | heat = 2.267 kT | DeltaE = 93.589 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 207.594 kT | heat = -86.455 kT | DeltaE = 121.136 20.038 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.263 kT | heat = 3.056 kT | DeltaE = 5.319 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.783 kT | heat = 38.347 kT | DeltaE = 46.129 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.927 kT | heat = 23.145 kT | DeltaE = 31.072 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.812 kT | heat = 35.616 kT | DeltaE = 46.428 timestep = 6.000 fs | nsteps = 16 | pseudowork = 7.835 kT | heat = 45.873 kT | DeltaE = 53.708 timestep = 6.000 fs | nsteps = 32 | pseudowork = 20.833 kT | heat = 81.312 kT | DeltaE = 102.145 timestep = 6.000 fs | nsteps = 64 | pseudowork = 18.621 kT | heat = 64.814 kT | DeltaE = 83.435 timestep = 6.000 fs | nsteps = 128 | pseudowork = 21.309 kT | heat = 74.395 kT | DeltaE = 95.702 timestep = 6.000 fs | nsteps = 256 | pseudowork = 47.383 kT | heat = 33.282 kT | DeltaE = 80.663 timestep = 6.000 fs | nsteps = 512 | pseudowork = 62.037 kT | heat = -33.061 kT | DeltaE = 28.971 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 142.677 kT | heat = -28.274 kT | DeltaE = 114.400 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 216.442 kT | heat = -167.057 kT | DeltaE = 49.375 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 462.192 kT | heat = -375.628 kT | DeltaE = 86.557 20.072 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.777 kT | heat = 6.413 kT | DeltaE = 13.190 timestep = 7.000 fs | nsteps = 2 | pseudowork = 10.397 kT | heat = 9.007 kT | DeltaE = 19.403 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.713 kT | heat = 26.723 kT | DeltaE = 40.436 timestep = 7.000 fs | nsteps = 8 | pseudowork = 21.537 kT | heat = 125.596 kT | DeltaE = 147.133 timestep = 7.000 fs | nsteps = 16 | pseudowork = 23.250 kT | heat = 139.193 kT | DeltaE = 162.442 timestep = 7.000 fs | nsteps = 32 | pseudowork = 19.361 kT | heat = 58.852 kT | DeltaE = 78.213 timestep = 7.000 fs | nsteps = 64 | pseudowork = 28.653 kT | heat = 106.277 kT | DeltaE = 134.931 timestep = 7.000 fs | nsteps = 128 | pseudowork = 50.168 kT | heat = 43.908 kT | DeltaE = 94.077 timestep = 7.000 fs | nsteps = 256 | pseudowork = 88.151 kT | heat = 65.215 kT | DeltaE = 153.366 timestep = 7.000 fs | nsteps = 512 | pseudowork = 167.069 kT | heat = -38.780 kT | DeltaE = 128.289 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 356.833 kT | heat = -236.887 kT | DeltaE = 119.944 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 732.414 kT | heat = -631.405 kT | DeltaE = 101.010 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1467.183 kT | heat = -1308.811 kT | DeltaE = 158.380 20.088 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.345 kT | heat = 54.832 kT | DeltaE = 76.178 timestep = 8.000 fs | nsteps = 2 | pseudowork = 24.467 kT | heat = 71.843 kT | DeltaE = 96.310 timestep = 8.000 fs | nsteps = 4 | pseudowork = 39.255 kT | heat = 118.775 kT | DeltaE = 158.030 timestep = 8.000 fs | nsteps = 8 | pseudowork = 63.466 kT | heat = 166.426 kT | DeltaE = 229.892 timestep = 8.000 fs | nsteps = 16 | pseudowork = 68.751 kT | heat = 132.265 kT | DeltaE = 201.016 timestep = 8.000 fs | nsteps = 32 | pseudowork = 65.190 kT | heat = 146.321 kT | DeltaE = 211.511 timestep = 8.000 fs | nsteps = 64 | pseudowork = 111.653 kT | heat = 91.451 kT | DeltaE = 203.105 timestep = 8.000 fs | nsteps = 128 | pseudowork = 167.561 kT | heat = -12.489 kT | DeltaE = 155.072 timestep = 8.000 fs | nsteps = 256 | pseudowork = 292.099 kT | heat = -59.424 kT | DeltaE = 232.676 timestep = 8.000 fs | nsteps = 512 | pseudowork = 548.170 kT | heat = -314.821 kT | DeltaE = 233.348 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1030.451 kT | heat = -752.091 kT | DeltaE = 278.357 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2036.443 kT | heat = -1818.989 kT | DeltaE = 217.455 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4043.368 kT | heat = -3853.336 kT | DeltaE = 190.032 20.080 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 30.647 kT | heat = 9.286 kT | DeltaE = 39.933 timestep = 9.000 fs | nsteps = 2 | pseudowork = 33.930 kT | heat = 35.145 kT | DeltaE = 69.076 timestep = 9.000 fs | nsteps = 4 | pseudowork = 53.193 kT | heat = 97.396 kT | DeltaE = 150.589 timestep = 9.000 fs | nsteps = 8 | pseudowork = 88.780 kT | heat = 147.847 kT | DeltaE = 236.627 timestep = 9.000 fs | nsteps = 16 | pseudowork = 106.862 kT | heat = 164.469 kT | DeltaE = 271.331 timestep = 9.000 fs | nsteps = 32 | pseudowork = 138.891 kT | heat = 5.910 kT | DeltaE = 144.800 timestep = 9.000 fs | nsteps = 64 | pseudowork = 211.853 kT | heat = 8.159 kT | DeltaE = 220.012 timestep = 9.000 fs | nsteps = 128 | pseudowork = 413.431 kT | heat = -190.057 kT | DeltaE = 223.375 timestep = 9.000 fs | nsteps = 256 | pseudowork = 759.005 kT | heat = -549.800 kT | DeltaE = 209.203 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1473.778 kT | heat = -1319.010 kT | DeltaE = 154.768 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.046 s 241.289 s elapsed this iteration GHMC sample 56 / 1000 | accepted 9884 / 10000 (98.840 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = 14.880 kT | DeltaE = 14.872 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.014 kT | heat = 22.090 kT | DeltaE = 22.076 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.067 kT | heat = 0.229 kT | DeltaE = 0.161 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.189 kT | heat = -22.145 kT | DeltaE = -22.334 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.388 kT | heat = -24.461 kT | DeltaE = -24.850 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.651 kT | heat = -42.724 kT | DeltaE = -43.375 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.716 kT | heat = -54.122 kT | DeltaE = -54.839 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.017 kT | heat = 21.137 kT | DeltaE = 21.153 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.051 kT | heat = 41.305 kT | DeltaE = 42.355 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.205 kT | heat = 26.133 kT | DeltaE = 30.336 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 10.226 kT | heat = -41.991 kT | DeltaE = -31.770 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 19.112 kT | heat = -9.461 kT | DeltaE = 9.648 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 27.503 kT | heat = -49.663 kT | DeltaE = -22.161 20.112 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.020 kT | heat = -9.078 kT | DeltaE = -9.099 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.038 kT | heat = -4.027 kT | DeltaE = -4.065 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.064 kT | heat = -30.272 kT | DeltaE = -30.337 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.170 kT | heat = -23.051 kT | DeltaE = -23.222 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.247 kT | heat = -21.067 kT | DeltaE = -21.315 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.062 kT | heat = 36.330 kT | DeltaE = 36.266 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.319 kT | heat = 67.826 kT | DeltaE = 67.506 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.427 kT | heat = 45.634 kT | DeltaE = 46.062 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.049 kT | heat = 69.251 kT | DeltaE = 70.300 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.027 kT | heat = -12.908 kT | DeltaE = -11.881 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.066 kT | heat = 84.715 kT | DeltaE = 83.651 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.945 kT | heat = 105.277 kT | DeltaE = 103.333 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -1.721 kT | heat = -12.355 kT | DeltaE = -14.071 20.079 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.029 kT | heat = 11.180 kT | DeltaE = 11.150 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.119 kT | heat = -0.242 kT | DeltaE = -0.362 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.183 kT | heat = -13.018 kT | DeltaE = -13.203 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.281 kT | heat = -2.642 kT | DeltaE = -2.923 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.298 kT | heat = -17.483 kT | DeltaE = -17.781 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.770 kT | heat = 2.840 kT | DeltaE = 2.070 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.846 kT | heat = -23.334 kT | DeltaE = -24.181 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.769 kT | heat = 25.880 kT | DeltaE = 25.111 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.427 kT | heat = 1.534 kT | DeltaE = 0.108 timestep = 1.500 fs | nsteps = 512 | pseudowork = -2.046 kT | heat = 27.707 kT | DeltaE = 25.663 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.212 kT | heat = 7.844 kT | DeltaE = 5.631 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.855 kT | heat = 35.663 kT | DeltaE = 32.804 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.380 kT | heat = -38.154 kT | DeltaE = -40.541 20.074 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.137 kT | heat = -6.144 kT | DeltaE = -6.282 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.213 kT | heat = 2.192 kT | DeltaE = 1.979 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.257 kT | heat = -20.559 kT | DeltaE = -20.816 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.038 kT | heat = 24.758 kT | DeltaE = 24.795 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.450 kT | heat = 69.611 kT | DeltaE = 70.059 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.297 kT | heat = 46.282 kT | DeltaE = 45.986 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.695 kT | heat = 47.739 kT | DeltaE = 47.044 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.398 kT | heat = -1.100 kT | DeltaE = -2.498 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.179 kT | heat = 6.926 kT | DeltaE = 5.748 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.428 kT | heat = 64.336 kT | DeltaE = 62.907 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.428 kT | heat = 30.856 kT | DeltaE = 28.425 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -6.174 kT | heat = 12.822 kT | DeltaE = 6.650 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -7.691 kT | heat = 31.314 kT | DeltaE = 23.626 20.434 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.151 kT | heat = -6.729 kT | DeltaE = -6.880 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.369 kT | heat = -3.442 kT | DeltaE = -3.812 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.641 kT | heat = 3.171 kT | DeltaE = 2.529 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.146 kT | heat = 11.287 kT | DeltaE = 11.141 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.565 kT | heat = -6.264 kT | DeltaE = -6.829 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.564 kT | heat = -11.335 kT | DeltaE = -11.900 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.239 kT | heat = 88.251 kT | DeltaE = 88.012 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.514 kT | heat = 41.762 kT | DeltaE = 41.246 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.807 kT | heat = -30.385 kT | DeltaE = -31.195 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.014 kT | heat = -2.025 kT | DeltaE = -1.014 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.183 kT | heat = 33.504 kT | DeltaE = 34.686 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.987 kT | heat = 52.091 kT | DeltaE = 53.078 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.504 kT | heat = 67.074 kT | DeltaE = 67.581 20.066 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.202 kT | heat = 21.645 kT | DeltaE = 21.443 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.172 kT | heat = -23.941 kT | DeltaE = -24.114 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.393 kT | heat = -88.372 kT | DeltaE = -88.765 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.646 kT | heat = -53.228 kT | DeltaE = -53.874 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.440 kT | heat = -53.504 kT | DeltaE = -53.945 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.014 kT | heat = -32.577 kT | DeltaE = -32.590 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.518 kT | heat = 26.801 kT | DeltaE = 27.319 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.076 kT | heat = 8.407 kT | DeltaE = 8.330 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.045 kT | heat = -20.967 kT | DeltaE = -20.923 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.356 kT | heat = 106.385 kT | DeltaE = 108.739 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.318 kT | heat = 12.238 kT | DeltaE = 14.554 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -5.647 kT | heat = 109.744 kT | DeltaE = 104.090 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -7.173 kT | heat = 23.681 kT | DeltaE = 16.503 20.078 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.464 kT | heat = 2.342 kT | DeltaE = 1.878 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.659 kT | heat = -2.768 kT | DeltaE = -3.429 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.673 kT | heat = -13.864 kT | DeltaE = -14.538 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.195 kT | heat = -14.627 kT | DeltaE = -14.432 timestep = 4.000 fs | nsteps = 16 | pseudowork = -1.019 kT | heat = 9.762 kT | DeltaE = 8.742 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.552 kT | heat = 47.445 kT | DeltaE = 49.997 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.396 kT | heat = 28.629 kT | DeltaE = 30.025 timestep = 4.000 fs | nsteps = 128 | pseudowork = 5.819 kT | heat = 117.921 kT | DeltaE = 123.740 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.462 kT | heat = -12.189 kT | DeltaE = -5.728 timestep = 4.000 fs | nsteps = 512 | pseudowork = 10.244 kT | heat = 65.628 kT | DeltaE = 75.872 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 15.489 kT | heat = -18.499 kT | DeltaE = -3.013 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 30.020 kT | heat = 20.114 kT | DeltaE = 50.134 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 46.106 kT | heat = 103.081 kT | DeltaE = 149.191 20.439 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.822 kT | heat = -11.352 kT | DeltaE = -12.175 timestep = 5.000 fs | nsteps = 2 | pseudowork = -1.140 kT | heat = -15.255 kT | DeltaE = -16.396 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.995 kT | heat = 14.127 kT | DeltaE = 16.122 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.778 kT | heat = 54.149 kT | DeltaE = 59.926 timestep = 5.000 fs | nsteps = 16 | pseudowork = 6.889 kT | heat = 49.022 kT | DeltaE = 55.910 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.540 kT | heat = -34.051 kT | DeltaE = -27.512 timestep = 5.000 fs | nsteps = 64 | pseudowork = 9.637 kT | heat = 54.761 kT | DeltaE = 64.397 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.918 kT | heat = -59.690 kT | DeltaE = -48.772 timestep = 5.000 fs | nsteps = 256 | pseudowork = 21.416 kT | heat = 34.084 kT | DeltaE = 55.501 timestep = 5.000 fs | nsteps = 512 | pseudowork = 41.253 kT | heat = 61.796 kT | DeltaE = 103.049 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 70.266 kT | heat = 45.503 kT | DeltaE = 115.772 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 117.330 kT | heat = -68.513 kT | DeltaE = 48.820 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 208.775 kT | heat = -116.660 kT | DeltaE = 92.123 20.066 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.840 kT | heat = 10.012 kT | DeltaE = 11.851 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.729 kT | heat = 11.768 kT | DeltaE = 15.497 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.157 kT | heat = 7.314 kT | DeltaE = 12.470 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.821 kT | heat = 50.391 kT | DeltaE = 58.211 timestep = 6.000 fs | nsteps = 16 | pseudowork = 14.617 kT | heat = 137.035 kT | DeltaE = 151.651 timestep = 6.000 fs | nsteps = 32 | pseudowork = 14.385 kT | heat = 44.455 kT | DeltaE = 58.840 timestep = 6.000 fs | nsteps = 64 | pseudowork = 18.504 kT | heat = 138.851 kT | DeltaE = 157.355 timestep = 6.000 fs | nsteps = 128 | pseudowork = 18.181 kT | heat = 66.888 kT | DeltaE = 85.069 timestep = 6.000 fs | nsteps = 256 | pseudowork = 28.676 kT | heat = 26.903 kT | DeltaE = 55.579 timestep = 6.000 fs | nsteps = 512 | pseudowork = 58.544 kT | heat = 57.003 kT | DeltaE = 115.549 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 98.577 kT | heat = 18.280 kT | DeltaE = 116.858 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 216.545 kT | heat = -173.374 kT | DeltaE = 43.170 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 472.462 kT | heat = -398.578 kT | DeltaE = 73.885 20.113 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 7.124 kT | heat = -11.335 kT | DeltaE = -4.211 timestep = 7.000 fs | nsteps = 2 | pseudowork = 13.343 kT | heat = 79.284 kT | DeltaE = 92.628 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.837 kT | heat = 47.386 kT | DeltaE = 61.222 timestep = 7.000 fs | nsteps = 8 | pseudowork = 14.182 kT | heat = 50.272 kT | DeltaE = 64.454 timestep = 7.000 fs | nsteps = 16 | pseudowork = 21.333 kT | heat = 36.628 kT | DeltaE = 57.960 timestep = 7.000 fs | nsteps = 32 | pseudowork = 27.655 kT | heat = 19.375 kT | DeltaE = 47.029 timestep = 7.000 fs | nsteps = 64 | pseudowork = 43.648 kT | heat = 36.567 kT | DeltaE = 80.215 timestep = 7.000 fs | nsteps = 128 | pseudowork = 62.004 kT | heat = 65.240 kT | DeltaE = 127.242 timestep = 7.000 fs | nsteps = 256 | pseudowork = 121.766 kT | heat = -17.731 kT | DeltaE = 104.033 timestep = 7.000 fs | nsteps = 512 | pseudowork = 205.967 kT | heat = -120.643 kT | DeltaE = 85.321 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 399.152 kT | heat = -296.186 kT | DeltaE = 102.961 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 734.008 kT | heat = -647.220 kT | DeltaE = 86.787 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1439.102 kT | heat = -1364.260 kT | DeltaE = 74.835 20.471 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 22.144 kT | heat = 13.624 kT | DeltaE = 35.767 timestep = 8.000 fs | nsteps = 2 | pseudowork = 13.242 kT | heat = 15.880 kT | DeltaE = 29.122 timestep = 8.000 fs | nsteps = 4 | pseudowork = 24.768 kT | heat = 44.072 kT | DeltaE = 68.838 timestep = 8.000 fs | nsteps = 8 | pseudowork = 40.124 kT | heat = 80.911 kT | DeltaE = 121.034 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.458 kT | heat = 55.909 kT | DeltaE = 94.365 timestep = 8.000 fs | nsteps = 32 | pseudowork = 50.186 kT | heat = 8.452 kT | DeltaE = 58.637 timestep = 8.000 fs | nsteps = 64 | pseudowork = 77.001 kT | heat = 65.037 kT | DeltaE = 142.037 timestep = 8.000 fs | nsteps = 128 | pseudowork = 121.737 kT | heat = -30.266 kT | DeltaE = 91.469 timestep = 8.000 fs | nsteps = 256 | pseudowork = 263.150 kT | heat = -89.128 kT | DeltaE = 174.020 timestep = 8.000 fs | nsteps = 512 | pseudowork = 507.886 kT | heat = -395.592 kT | DeltaE = 112.290 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1024.689 kT | heat = -840.217 kT | DeltaE = 184.469 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2019.347 kT | heat = -1881.955 kT | DeltaE = 137.389 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3996.524 kT | heat = -3900.512 kT | DeltaE = 96.011 20.120 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 44.348 kT | heat = 34.567 kT | DeltaE = 78.915 timestep = 9.000 fs | nsteps = 2 | pseudowork = 44.044 kT | heat = 42.740 kT | DeltaE = 86.784 timestep = 9.000 fs | nsteps = 4 | pseudowork = 57.554 kT | heat = 86.418 kT | DeltaE = 143.971 timestep = 9.000 fs | nsteps = 8 | pseudowork = 95.024 kT | heat = 134.741 kT | DeltaE = 229.764 timestep = 9.000 fs | nsteps = 16 | pseudowork = 102.590 kT | heat = 106.121 kT | DeltaE = 208.710 timestep = 9.000 fs | nsteps = 32 | pseudowork = 158.919 kT | heat = 40.060 kT | DeltaE = 198.979 timestep = 9.000 fs | nsteps = 64 | pseudowork = 262.826 kT | heat = -53.192 kT | DeltaE = 209.633 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.019 s 242.774 s elapsed this iteration GHMC sample 57 / 1000 | accepted 9912 / 10000 (99.120 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.023 kT | heat = -1.858 kT | DeltaE = -1.881 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.056 kT | heat = -10.894 kT | DeltaE = -10.950 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.088 kT | heat = -28.198 kT | DeltaE = -28.286 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.066 kT | heat = -29.812 kT | DeltaE = -29.878 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.199 kT | heat = -27.583 kT | DeltaE = -27.384 timestep = 0.500 fs | nsteps = 32 | pseudowork = 1.115 kT | heat = 21.578 kT | DeltaE = 22.693 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.277 kT | heat = -37.987 kT | DeltaE = -36.712 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.937 kT | heat = -55.692 kT | DeltaE = -54.754 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.326 kT | heat = -75.697 kT | DeltaE = -75.371 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.223 kT | heat = -74.771 kT | DeltaE = -72.548 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 2.749 kT | heat = -95.183 kT | DeltaE = -92.433 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 5.069 kT | heat = -107.638 kT | DeltaE = -102.571 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 15.695 kT | heat = -28.519 kT | DeltaE = -12.822 20.107 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.009 kT | heat = -2.089 kT | DeltaE = -2.098 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.007 kT | heat = -0.972 kT | DeltaE = -0.965 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.052 kT | heat = -7.932 kT | DeltaE = -7.880 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.074 kT | heat = -29.920 kT | DeltaE = -29.846 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.061 kT | heat = -24.265 kT | DeltaE = -24.204 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.281 kT | heat = -31.972 kT | DeltaE = -31.692 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.290 kT | heat = -49.882 kT | DeltaE = -49.593 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.850 kT | heat = -57.151 kT | DeltaE = -58.001 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.461 kT | heat = 29.155 kT | DeltaE = 27.693 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.101 kT | heat = 19.414 kT | DeltaE = 19.311 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.086 kT | heat = -23.890 kT | DeltaE = -23.979 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 4.674 kT | heat = -24.001 kT | DeltaE = -19.328 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 7.885 kT | heat = -73.583 kT | DeltaE = -65.698 20.156 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.016 kT | heat = -3.759 kT | DeltaE = -3.742 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.029 kT | heat = -1.841 kT | DeltaE = -1.811 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.093 kT | heat = 19.299 kT | DeltaE = 19.392 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.037 kT | heat = -53.316 kT | DeltaE = -53.352 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.107 kT | heat = -77.026 kT | DeltaE = -77.133 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.434 kT | heat = -20.449 kT | DeltaE = -20.884 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.421 kT | heat = -56.155 kT | DeltaE = -56.576 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.313 kT | heat = -95.705 kT | DeltaE = -96.017 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.392 kT | heat = -85.452 kT | DeltaE = -85.060 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.304 kT | heat = -52.408 kT | DeltaE = -51.105 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.925 kT | heat = -84.218 kT | DeltaE = -83.297 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.976 kT | heat = -0.351 kT | DeltaE = -3.338 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -4.010 kT | heat = -11.381 kT | DeltaE = -15.406 20.102 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.009 kT | heat = -18.929 kT | DeltaE = -18.920 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.033 kT | heat = -4.910 kT | DeltaE = -4.877 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.105 kT | heat = -17.180 kT | DeltaE = -17.075 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.074 kT | heat = -17.962 kT | DeltaE = -18.035 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.401 kT | heat = 12.478 kT | DeltaE = 12.879 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.165 kT | heat = -8.026 kT | DeltaE = -8.190 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.321 kT | heat = -60.827 kT | DeltaE = -61.147 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.033 kT | heat = -69.563 kT | DeltaE = -69.595 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.355 kT | heat = -26.757 kT | DeltaE = -27.110 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.338 kT | heat = 3.837 kT | DeltaE = 3.502 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.125 kT | heat = -62.765 kT | DeltaE = -64.889 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.602 kT | heat = -56.430 kT | DeltaE = -57.030 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.847 kT | heat = -12.348 kT | DeltaE = -15.194 20.464 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.023 kT | heat = -5.653 kT | DeltaE = -5.630 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.063 kT | heat = 1.678 kT | DeltaE = 1.615 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.060 kT | heat = -51.227 kT | DeltaE = -51.287 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.311 kT | heat = -76.000 kT | DeltaE = -76.312 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.387 kT | heat = 15.640 kT | DeltaE = 15.253 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.343 kT | heat = -0.576 kT | DeltaE = -0.233 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.150 kT | heat = -32.960 kT | DeltaE = -32.811 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.126 kT | heat = 41.633 kT | DeltaE = 42.758 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.192 kT | heat = -27.844 kT | DeltaE = -26.652 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.373 kT | heat = -50.452 kT | DeltaE = -50.081 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.223 kT | heat = -23.996 kT | DeltaE = -25.221 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.880 kT | heat = -63.577 kT | DeltaE = -62.703 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -1.918 kT | heat = -55.153 kT | DeltaE = -57.077 20.144 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.140 kT | heat = -21.448 kT | DeltaE = -21.308 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.369 kT | heat = -41.721 kT | DeltaE = -41.352 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.368 kT | heat = -52.559 kT | DeltaE = -52.927 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.374 kT | heat = -29.671 kT | DeltaE = -29.296 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.495 kT | heat = -52.605 kT | DeltaE = -52.110 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.510 kT | heat = -22.711 kT | DeltaE = -22.201 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.063 kT | heat = 23.168 kT | DeltaE = 23.106 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.677 kT | heat = -2.391 kT | DeltaE = -3.067 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.964 kT | heat = 53.084 kT | DeltaE = 52.120 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.470 kT | heat = -5.285 kT | DeltaE = -6.758 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.055 kT | heat = 23.075 kT | DeltaE = 24.129 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.782 kT | heat = -62.571 kT | DeltaE = -57.791 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 11.046 kT | heat = -98.582 kT | DeltaE = -87.535 20.102 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.168 kT | heat = 9.687 kT | DeltaE = 10.855 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.248 kT | heat = 15.265 kT | DeltaE = 17.513 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.664 kT | heat = 15.279 kT | DeltaE = 18.942 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.329 kT | heat = -69.241 kT | DeltaE = -68.913 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.200 kT | heat = -92.654 kT | DeltaE = -92.853 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.417 kT | heat = -49.655 kT | DeltaE = -50.072 timestep = 4.000 fs | nsteps = 64 | pseudowork = -1.976 kT | heat = -44.673 kT | DeltaE = -46.650 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.007 kT | heat = 30.404 kT | DeltaE = 32.409 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.518 kT | heat = -47.838 kT | DeltaE = -46.323 timestep = 4.000 fs | nsteps = 512 | pseudowork = 0.027 kT | heat = 12.401 kT | DeltaE = 12.427 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 7.893 kT | heat = -7.006 kT | DeltaE = 0.885 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 25.157 kT | heat = -6.611 kT | DeltaE = 18.539 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 41.410 kT | heat = -21.256 kT | DeltaE = 20.144 20.469 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.024 kT | heat = 1.564 kT | DeltaE = 3.588 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.378 kT | heat = 2.929 kT | DeltaE = 7.308 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.926 kT | heat = 19.253 kT | DeltaE = 20.179 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.423 kT | heat = -6.811 kT | DeltaE = -6.388 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.555 kT | heat = 11.899 kT | DeltaE = 15.452 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.380 kT | heat = 48.613 kT | DeltaE = 53.992 timestep = 5.000 fs | nsteps = 64 | pseudowork = -3.405 kT | heat = -20.245 kT | DeltaE = -23.651 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.748 kT | heat = 38.224 kT | DeltaE = 44.973 timestep = 5.000 fs | nsteps = 256 | pseudowork = 9.444 kT | heat = 51.242 kT | DeltaE = 60.685 timestep = 5.000 fs | nsteps = 512 | pseudowork = 23.734 kT | heat = -38.043 kT | DeltaE = -14.310 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 43.852 kT | heat = -92.209 kT | DeltaE = -48.360 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 87.981 kT | heat = -38.380 kT | DeltaE = 49.596 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 173.131 kT | heat = -174.062 kT | DeltaE = -0.939 20.183 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 9.143 kT | heat = 28.947 kT | DeltaE = 38.090 timestep = 6.000 fs | nsteps = 2 | pseudowork = 10.471 kT | heat = 38.314 kT | DeltaE = 48.786 timestep = 6.000 fs | nsteps = 4 | pseudowork = 9.381 kT | heat = 22.943 kT | DeltaE = 32.324 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.141 kT | heat = -22.016 kT | DeltaE = -15.874 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.346 kT | heat = -40.687 kT | DeltaE = -30.342 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.644 kT | heat = 47.205 kT | DeltaE = 60.849 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.591 kT | heat = 40.012 kT | DeltaE = 57.601 timestep = 6.000 fs | nsteps = 128 | pseudowork = 24.020 kT | heat = 38.513 kT | DeltaE = 62.532 timestep = 6.000 fs | nsteps = 256 | pseudowork = 34.402 kT | heat = 5.368 kT | DeltaE = 39.769 timestep = 6.000 fs | nsteps = 512 | pseudowork = 65.079 kT | heat = -40.685 kT | DeltaE = 24.394 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 130.438 kT | heat = -90.476 kT | DeltaE = 39.963 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 266.817 kT | heat = -238.818 kT | DeltaE = 28.002 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 503.356 kT | heat = -487.721 kT | DeltaE = 15.641 20.106 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 13.907 kT | heat = 14.171 kT | DeltaE = 28.078 timestep = 7.000 fs | nsteps = 2 | pseudowork = 11.863 kT | heat = -19.239 kT | DeltaE = -7.375 timestep = 7.000 fs | nsteps = 4 | pseudowork = 9.869 kT | heat = -5.324 kT | DeltaE = 4.545 timestep = 7.000 fs | nsteps = 8 | pseudowork = 7.507 kT | heat = -30.081 kT | DeltaE = -22.574 timestep = 7.000 fs | nsteps = 16 | pseudowork = 19.675 kT | heat = -7.587 kT | DeltaE = 12.088 timestep = 7.000 fs | nsteps = 32 | pseudowork = 21.453 kT | heat = 0.806 kT | DeltaE = 22.259 timestep = 7.000 fs | nsteps = 64 | pseudowork = 44.730 kT | heat = 7.774 kT | DeltaE = 52.505 timestep = 7.000 fs | nsteps = 128 | pseudowork = 81.689 kT | heat = -45.420 kT | DeltaE = 36.269 timestep = 7.000 fs | nsteps = 256 | pseudowork = 147.937 kT | heat = -46.650 kT | DeltaE = 101.287 timestep = 7.000 fs | nsteps = 512 | pseudowork = 221.016 kT | heat = -135.577 kT | DeltaE = 85.442 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 375.043 kT | heat = -288.724 kT | DeltaE = 86.319 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 774.037 kT | heat = -761.427 kT | DeltaE = 12.609 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1467.676 kT | heat = -1372.493 kT | DeltaE = 95.184 20.489 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 30.801 kT | heat = 14.212 kT | DeltaE = 45.013 timestep = 8.000 fs | nsteps = 2 | pseudowork = 22.934 kT | heat = 57.906 kT | DeltaE = 80.841 timestep = 8.000 fs | nsteps = 4 | pseudowork = 39.434 kT | heat = 27.565 kT | DeltaE = 66.999 timestep = 8.000 fs | nsteps = 8 | pseudowork = 33.596 kT | heat = 69.797 kT | DeltaE = 103.394 timestep = 8.000 fs | nsteps = 16 | pseudowork = 41.017 kT | heat = 48.540 kT | DeltaE = 89.558 timestep = 8.000 fs | nsteps = 32 | pseudowork = 52.078 kT | heat = 2.877 kT | DeltaE = 54.955 timestep = 8.000 fs | nsteps = 64 | pseudowork = 82.890 kT | heat = -39.696 kT | DeltaE = 43.194 timestep = 8.000 fs | nsteps = 128 | pseudowork = 160.813 kT | heat = -49.699 kT | DeltaE = 111.115 timestep = 8.000 fs | nsteps = 256 | pseudowork = 279.859 kT | heat = -227.644 kT | DeltaE = 52.216 timestep = 8.000 fs | nsteps = 512 | pseudowork = 496.128 kT | heat = -377.932 kT | DeltaE = 118.200 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1005.477 kT | heat = -925.768 kT | DeltaE = 79.711 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2078.499 kT | heat = -2041.419 kT | DeltaE = 37.077 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4045.831 kT | heat = -3910.817 kT | DeltaE = 135.021 20.108 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 57.628 kT | heat = 14.815 kT | DeltaE = 72.444 timestep = 9.000 fs | nsteps = 2 | pseudowork = 51.839 kT | heat = 36.448 kT | DeltaE = 88.287 timestep = 9.000 fs | nsteps = 4 | pseudowork = 53.929 kT | heat = 76.228 kT | DeltaE = 130.157 timestep = 9.000 fs | nsteps = 8 | pseudowork = 90.348 kT | heat = 70.905 kT | DeltaE = 161.253 timestep = 9.000 fs | nsteps = 16 | pseudowork = 100.579 kT | heat = 6.030 kT | DeltaE = 106.610 timestep = 9.000 fs | nsteps = 32 | pseudowork = 172.991 kT | heat = -14.100 kT | DeltaE = 158.892 timestep = 9.000 fs | nsteps = 64 | pseudowork = 249.721 kT | heat = -89.719 kT | DeltaE = 160.003 timestep = 9.000 fs | nsteps = 128 | pseudowork = 431.773 kT | heat = -264.839 kT | DeltaE = 166.934 timestep = 9.000 fs | nsteps = 256 | pseudowork = 762.624 kT | heat = -661.934 kT | DeltaE = 100.690 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.978 s 243.115 s elapsed this iteration GHMC sample 58 / 1000 | accepted 9878 / 10000 (98.780 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.005 kT | heat = 1.872 kT | DeltaE = 1.868 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.021 kT | heat = 8.946 kT | DeltaE = 8.967 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.047 kT | heat = -5.754 kT | DeltaE = -5.707 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.007 kT | heat = -12.629 kT | DeltaE = -12.622 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.195 kT | heat = -2.521 kT | DeltaE = -2.717 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.089 kT | heat = -15.114 kT | DeltaE = -15.202 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.021 kT | heat = 1.817 kT | DeltaE = 1.838 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.292 kT | heat = -34.342 kT | DeltaE = -34.634 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.027 kT | heat = 48.091 kT | DeltaE = 49.118 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.282 kT | heat = -54.811 kT | DeltaE = -52.526 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.137 kT | heat = -73.630 kT | DeltaE = -68.489 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 13.142 kT | heat = -88.239 kT | DeltaE = -75.094 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 21.848 kT | heat = -11.615 kT | DeltaE = 10.238 20.100 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.020 kT | heat = -3.093 kT | DeltaE = -3.072 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.018 kT | heat = -7.787 kT | DeltaE = -7.806 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.082 kT | heat = -32.246 kT | DeltaE = -32.327 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.153 kT | heat = -40.293 kT | DeltaE = -40.446 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.429 kT | heat = -44.995 kT | DeltaE = -45.423 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.059 kT | heat = -7.261 kT | DeltaE = -7.320 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.871 kT | heat = -66.022 kT | DeltaE = -66.893 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.446 kT | heat = 41.391 kT | DeltaE = 40.946 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.390 kT | heat = -44.770 kT | DeltaE = -45.162 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.905 kT | heat = -44.740 kT | DeltaE = -45.649 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.812 kT | heat = -50.558 kT | DeltaE = -49.752 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.802 kT | heat = -81.421 kT | DeltaE = -77.630 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.439 kT | heat = 21.589 kT | DeltaE = 28.016 20.096 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.017 kT | heat = 23.529 kT | DeltaE = 23.512 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.085 kT | heat = 2.905 kT | DeltaE = 2.820 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.077 kT | heat = 12.362 kT | DeltaE = 12.285 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.081 kT | heat = 19.902 kT | DeltaE = 19.984 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.386 kT | heat = 27.657 kT | DeltaE = 27.271 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.399 kT | heat = -10.787 kT | DeltaE = -11.186 timestep = 1.500 fs | nsteps = 64 | pseudowork = -1.182 kT | heat = -94.671 kT | DeltaE = -95.853 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.473 kT | heat = -48.538 kT | DeltaE = -49.010 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.880 kT | heat = -28.610 kT | DeltaE = -29.489 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.073 kT | heat = -0.495 kT | DeltaE = -0.420 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 2.576 kT | heat = 17.959 kT | DeltaE = 20.533 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 3.398 kT | heat = -32.032 kT | DeltaE = -28.637 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 6.534 kT | heat = -21.955 kT | DeltaE = -15.431 20.462 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.072 kT | heat = -0.340 kT | DeltaE = -0.268 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.077 kT | heat = 21.436 kT | DeltaE = 21.514 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.019 kT | heat = 1.967 kT | DeltaE = 1.947 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.542 kT | heat = 7.092 kT | DeltaE = 6.551 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.254 kT | heat = 9.597 kT | DeltaE = 9.851 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.016 kT | heat = -10.258 kT | DeltaE = -10.274 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.187 kT | heat = -28.104 kT | DeltaE = -27.917 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.864 kT | heat = -36.912 kT | DeltaE = -37.776 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.839 kT | heat = -129.195 kT | DeltaE = -131.035 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.857 kT | heat = -57.240 kT | DeltaE = -59.097 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.556 kT | heat = -38.879 kT | DeltaE = -39.435 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.342 kT | heat = -6.640 kT | DeltaE = -6.297 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.023 kT | heat = 23.830 kT | DeltaE = 23.815 20.116 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.201 kT | heat = -10.625 kT | DeltaE = -10.424 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.306 kT | heat = -8.021 kT | DeltaE = -7.715 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.122 kT | heat = -18.929 kT | DeltaE = -18.806 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.809 kT | heat = -33.159 kT | DeltaE = -33.967 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.302 kT | heat = -5.725 kT | DeltaE = -6.027 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.156 kT | heat = 33.352 kT | DeltaE = 33.508 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.486 kT | heat = 23.195 kT | DeltaE = 23.680 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.720 kT | heat = -19.748 kT | DeltaE = -19.030 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.502 kT | heat = -3.445 kT | DeltaE = -1.945 timestep = 2.500 fs | nsteps = 512 | pseudowork = 3.079 kT | heat = -16.839 kT | DeltaE = -13.761 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 5.701 kT | heat = 9.931 kT | DeltaE = 15.630 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 7.269 kT | heat = -28.144 kT | DeltaE = -20.878 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 4.319 kT | heat = -7.074 kT | DeltaE = -2.758 20.102 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.096 kT | heat = -6.212 kT | DeltaE = -6.116 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.248 kT | heat = 9.177 kT | DeltaE = 8.930 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.723 kT | heat = -5.610 kT | DeltaE = -6.333 timestep = 3.000 fs | nsteps = 8 | pseudowork = -1.526 kT | heat = -30.404 kT | DeltaE = -31.930 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.450 kT | heat = -38.607 kT | DeltaE = -39.057 timestep = 3.000 fs | nsteps = 32 | pseudowork = -1.975 kT | heat = -24.081 kT | DeltaE = -26.057 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.986 kT | heat = -60.544 kT | DeltaE = -62.531 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.388 kT | heat = -26.976 kT | DeltaE = -28.366 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.525 kT | heat = 74.812 kT | DeltaE = 75.336 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.775 kT | heat = 14.761 kT | DeltaE = 16.533 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.383 kT | heat = -6.636 kT | DeltaE = -2.254 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 8.755 kT | heat = 80.930 kT | DeltaE = 89.686 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 8.443 kT | heat = -45.194 kT | DeltaE = -36.755 20.474 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.827 kT | heat = 17.176 kT | DeltaE = 18.003 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.356 kT | heat = 19.312 kT | DeltaE = 19.667 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.206 kT | heat = 13.700 kT | DeltaE = 12.493 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.621 kT | heat = 31.715 kT | DeltaE = 32.337 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.025 kT | heat = -45.953 kT | DeltaE = -44.928 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.890 kT | heat = -30.042 kT | DeltaE = -29.152 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.654 kT | heat = -30.854 kT | DeltaE = -28.201 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.448 kT | heat = 44.480 kT | DeltaE = 44.925 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.718 kT | heat = -12.408 kT | DeltaE = -9.693 timestep = 4.000 fs | nsteps = 512 | pseudowork = 2.996 kT | heat = -103.812 kT | DeltaE = -100.820 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.674 kT | heat = -72.643 kT | DeltaE = -59.974 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 37.277 kT | heat = -50.491 kT | DeltaE = -13.221 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 61.950 kT | heat = -90.539 kT | DeltaE = -28.597 20.107 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.017 kT | heat = -27.394 kT | DeltaE = -27.378 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.946 kT | heat = -28.445 kT | DeltaE = -29.390 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.969 kT | heat = -25.910 kT | DeltaE = -26.878 timestep = 5.000 fs | nsteps = 8 | pseudowork = -3.319 kT | heat = -59.947 kT | DeltaE = -63.266 timestep = 5.000 fs | nsteps = 16 | pseudowork = -1.273 kT | heat = -77.148 kT | DeltaE = -78.421 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.484 kT | heat = -47.837 kT | DeltaE = -43.353 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.161 kT | heat = -71.032 kT | DeltaE = -67.872 timestep = 5.000 fs | nsteps = 128 | pseudowork = 1.683 kT | heat = 47.879 kT | DeltaE = 49.561 timestep = 5.000 fs | nsteps = 256 | pseudowork = 4.976 kT | heat = -43.291 kT | DeltaE = -38.316 timestep = 5.000 fs | nsteps = 512 | pseudowork = 18.713 kT | heat = -42.772 kT | DeltaE = -24.059 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 42.314 kT | heat = -8.427 kT | DeltaE = 33.885 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 80.402 kT | heat = -60.300 kT | DeltaE = 20.104 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 164.061 kT | heat = -142.514 kT | DeltaE = 21.551 20.102 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.451 kT | heat = 34.077 kT | DeltaE = 37.529 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.897 kT | heat = 36.442 kT | DeltaE = 42.340 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.210 kT | heat = 28.484 kT | DeltaE = 34.694 timestep = 6.000 fs | nsteps = 8 | pseudowork = 2.782 kT | heat = 31.075 kT | DeltaE = 33.857 timestep = 6.000 fs | nsteps = 16 | pseudowork = 5.399 kT | heat = 23.154 kT | DeltaE = 28.554 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.558 kT | heat = 37.273 kT | DeltaE = 48.831 timestep = 6.000 fs | nsteps = 64 | pseudowork = 8.786 kT | heat = -32.405 kT | DeltaE = -23.619 timestep = 6.000 fs | nsteps = 128 | pseudowork = 25.628 kT | heat = -52.726 kT | DeltaE = -27.098 timestep = 6.000 fs | nsteps = 256 | pseudowork = 43.222 kT | heat = -36.486 kT | DeltaE = 6.736 timestep = 6.000 fs | nsteps = 512 | pseudowork = 82.795 kT | heat = -4.066 kT | DeltaE = 78.728 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 169.530 kT | heat = -201.424 kT | DeltaE = -31.896 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 287.587 kT | heat = -288.663 kT | DeltaE = -1.080 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 515.862 kT | heat = -513.977 kT | DeltaE = 1.886 20.467 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 4.789 kT | heat = 1.792 kT | DeltaE = 6.581 timestep = 7.000 fs | nsteps = 2 | pseudowork = 9.652 kT | heat = -3.174 kT | DeltaE = 6.477 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.265 kT | heat = -2.259 kT | DeltaE = 5.006 timestep = 7.000 fs | nsteps = 8 | pseudowork = 10.291 kT | heat = 26.383 kT | DeltaE = 36.675 timestep = 7.000 fs | nsteps = 16 | pseudowork = 12.462 kT | heat = 77.445 kT | DeltaE = 89.907 timestep = 7.000 fs | nsteps = 32 | pseudowork = 24.557 kT | heat = -1.193 kT | DeltaE = 23.364 timestep = 7.000 fs | nsteps = 64 | pseudowork = 45.796 kT | heat = 49.614 kT | DeltaE = 95.409 timestep = 7.000 fs | nsteps = 128 | pseudowork = 61.874 kT | heat = 52.585 kT | DeltaE = 114.459 timestep = 7.000 fs | nsteps = 256 | pseudowork = 109.957 kT | heat = -15.161 kT | DeltaE = 94.796 timestep = 7.000 fs | nsteps = 512 | pseudowork = 199.867 kT | heat = -187.378 kT | DeltaE = 12.488 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 415.360 kT | heat = -324.453 kT | DeltaE = 90.902 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 738.782 kT | heat = -658.593 kT | DeltaE = 80.179 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1464.708 kT | heat = -1426.160 kT | DeltaE = 38.541 20.120 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.912 kT | heat = 13.580 kT | DeltaE = 35.492 timestep = 8.000 fs | nsteps = 2 | pseudowork = 10.274 kT | heat = 31.913 kT | DeltaE = 42.187 timestep = 8.000 fs | nsteps = 4 | pseudowork = 16.135 kT | heat = 61.020 kT | DeltaE = 77.155 timestep = 8.000 fs | nsteps = 8 | pseudowork = 23.296 kT | heat = 107.074 kT | DeltaE = 130.370 timestep = 8.000 fs | nsteps = 16 | pseudowork = 46.546 kT | heat = 41.236 kT | DeltaE = 87.782 timestep = 8.000 fs | nsteps = 32 | pseudowork = 47.498 kT | heat = 16.752 kT | DeltaE = 64.249 timestep = 8.000 fs | nsteps = 64 | pseudowork = 67.036 kT | heat = -34.901 kT | DeltaE = 32.133 timestep = 8.000 fs | nsteps = 128 | pseudowork = 144.358 kT | heat = -19.882 kT | DeltaE = 124.476 timestep = 8.000 fs | nsteps = 256 | pseudowork = 289.695 kT | heat = -212.201 kT | DeltaE = 77.493 timestep = 8.000 fs | nsteps = 512 | pseudowork = 567.800 kT | heat = -569.555 kT | DeltaE = -1.755 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1040.496 kT | heat = -958.508 kT | DeltaE = 81.985 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2088.569 kT | heat = -1988.391 kT | DeltaE = 100.168 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4114.150 kT | heat = -3974.361 kT | DeltaE = 139.780 20.093 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 46.468 kT | heat = 3.821 kT | DeltaE = 50.289 timestep = 9.000 fs | nsteps = 2 | pseudowork = 36.243 kT | heat = 24.872 kT | DeltaE = 61.115 timestep = 9.000 fs | nsteps = 4 | pseudowork = 50.063 kT | heat = 56.750 kT | DeltaE = 106.813 timestep = 9.000 fs | nsteps = 8 | pseudowork = 57.060 kT | heat = 103.449 kT | DeltaE = 160.509 timestep = 9.000 fs | nsteps = 16 | pseudowork = 83.921 kT | heat = 36.511 kT | DeltaE = 120.432 timestep = 9.000 fs | nsteps = 32 | pseudowork = 112.465 kT | heat = -8.361 kT | DeltaE = 104.104 timestep = 9.000 fs | nsteps = 64 | pseudowork = 232.419 kT | heat = -87.915 kT | DeltaE = 144.504 timestep = 9.000 fs | nsteps = 128 | pseudowork = 401.491 kT | heat = -276.672 kT | DeltaE = 124.818 timestep = 9.000 fs | nsteps = 256 | pseudowork = 702.938 kT | heat = -599.743 kT | DeltaE = 103.194 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.382 s 242.864 s elapsed this iteration GHMC sample 59 / 1000 | accepted 9885 / 10000 (98.850 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.023 kT | heat = -10.209 kT | DeltaE = -10.185 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.025 kT | heat = -16.260 kT | DeltaE = -16.234 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.044 kT | heat = -25.559 kT | DeltaE = -25.515 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.093 kT | heat = -21.065 kT | DeltaE = -20.972 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.183 kT | heat = -14.626 kT | DeltaE = -14.443 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.472 kT | heat = -36.318 kT | DeltaE = -35.846 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.762 kT | heat = -76.356 kT | DeltaE = -75.593 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.485 kT | heat = -34.519 kT | DeltaE = -34.033 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.593 kT | heat = -33.577 kT | DeltaE = -32.983 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.644 kT | heat = -37.716 kT | DeltaE = -36.071 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.133 kT | heat = -26.595 kT | DeltaE = -22.462 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.602 kT | heat = -6.069 kT | DeltaE = 4.533 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 22.372 kT | heat = -26.019 kT | DeltaE = -3.653 20.145 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.011 kT | heat = 2.960 kT | DeltaE = 2.971 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.022 kT | heat = -2.076 kT | DeltaE = -2.053 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.060 kT | heat = -5.784 kT | DeltaE = -5.724 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.148 kT | heat = -5.326 kT | DeltaE = -5.179 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.175 kT | heat = -6.108 kT | DeltaE = -6.283 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.541 kT | heat = -39.644 kT | DeltaE = -40.185 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.816 kT | heat = -7.788 kT | DeltaE = -8.605 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.489 kT | heat = -88.431 kT | DeltaE = -88.920 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.375 kT | heat = -47.387 kT | DeltaE = -47.762 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.490 kT | heat = -40.008 kT | DeltaE = -39.519 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.020 kT | heat = -21.048 kT | DeltaE = -21.068 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.457 kT | heat = -35.907 kT | DeltaE = -34.444 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.350 kT | heat = -5.830 kT | DeltaE = -3.468 20.102 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.047 kT | heat = 13.552 kT | DeltaE = 13.600 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.097 kT | heat = 24.890 kT | DeltaE = 24.988 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.134 kT | heat = 0.898 kT | DeltaE = 1.032 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.037 kT | heat = -16.925 kT | DeltaE = -16.961 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.160 kT | heat = 28.038 kT | DeltaE = 27.878 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.646 kT | heat = -23.806 kT | DeltaE = -24.452 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.785 kT | heat = -3.725 kT | DeltaE = -4.510 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.196 kT | heat = -38.284 kT | DeltaE = -38.481 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.213 kT | heat = -11.369 kT | DeltaE = -11.156 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.194 kT | heat = -86.081 kT | DeltaE = -86.277 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.507 kT | heat = 53.477 kT | DeltaE = 51.970 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.040 kT | heat = -15.878 kT | DeltaE = -18.924 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.755 kT | heat = 31.800 kT | DeltaE = 29.036 20.466 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.142 kT | heat = -8.762 kT | DeltaE = -8.621 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.114 kT | heat = 0.672 kT | DeltaE = 0.786 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.049 kT | heat = -5.464 kT | DeltaE = -5.415 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.041 kT | heat = 10.318 kT | DeltaE = 10.278 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.277 kT | heat = -61.220 kT | DeltaE = -61.498 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.400 kT | heat = -46.180 kT | DeltaE = -46.580 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.459 kT | heat = -32.303 kT | DeltaE = -32.761 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.957 kT | heat = -68.863 kT | DeltaE = -69.820 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.033 kT | heat = -41.490 kT | DeltaE = -42.524 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.008 kT | heat = -4.481 kT | DeltaE = -4.488 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.835 kT | heat = -21.528 kT | DeltaE = -23.360 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.017 kT | heat = -19.769 kT | DeltaE = -21.787 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.077 kT | heat = -24.324 kT | DeltaE = -28.403 20.101 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.246 kT | heat = -14.188 kT | DeltaE = -13.942 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.393 kT | heat = -39.398 kT | DeltaE = -39.005 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.046 kT | heat = -59.901 kT | DeltaE = -59.947 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.021 kT | heat = 28.524 kT | DeltaE = 28.545 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.459 kT | heat = 28.135 kT | DeltaE = 28.595 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.721 kT | heat = -32.099 kT | DeltaE = -31.378 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.202 kT | heat = -64.701 kT | DeltaE = -64.498 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.407 kT | heat = 11.884 kT | DeltaE = 12.294 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.637 kT | heat = -2.260 kT | DeltaE = -2.894 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.957 kT | heat = -2.066 kT | DeltaE = -3.021 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.061 kT | heat = 57.329 kT | DeltaE = 57.394 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.755 kT | heat = -49.418 kT | DeltaE = -50.173 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.290 kT | heat = -18.745 kT | DeltaE = -17.456 20.108 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.471 kT | heat = -10.058 kT | DeltaE = -9.586 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.790 kT | heat = 6.700 kT | DeltaE = 7.491 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.221 kT | heat = -30.531 kT | DeltaE = -30.309 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.095 kT | heat = -39.448 kT | DeltaE = -39.352 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.397 kT | heat = -54.065 kT | DeltaE = -53.667 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.950 kT | heat = 14.058 kT | DeltaE = 15.009 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.028 kT | heat = -8.410 kT | DeltaE = -7.381 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.865 kT | heat = -10.503 kT | DeltaE = -8.637 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.006 kT | heat = -18.198 kT | DeltaE = -16.191 timestep = 3.000 fs | nsteps = 512 | pseudowork = 4.140 kT | heat = -49.820 kT | DeltaE = -45.680 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.898 kT | heat = -3.535 kT | DeltaE = 0.363 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 10.177 kT | heat = 24.047 kT | DeltaE = 34.228 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 6.355 kT | heat = 14.971 kT | DeltaE = 21.321 20.097 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.169 kT | heat = 22.971 kT | DeltaE = 24.139 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.539 kT | heat = -17.715 kT | DeltaE = -16.177 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.710 kT | heat = -26.969 kT | DeltaE = -25.259 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.958 kT | heat = -13.859 kT | DeltaE = -11.902 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.103 kT | heat = 0.776 kT | DeltaE = 2.879 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.546 kT | heat = -33.293 kT | DeltaE = -32.746 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.242 kT | heat = 19.165 kT | DeltaE = 20.406 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.166 kT | heat = -1.073 kT | DeltaE = -0.906 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.907 kT | heat = 31.315 kT | DeltaE = 34.219 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.324 kT | heat = -45.128 kT | DeltaE = -36.804 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 16.327 kT | heat = -57.295 kT | DeltaE = -40.970 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 35.388 kT | heat = 45.336 kT | DeltaE = 80.723 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 68.039 kT | heat = -88.627 kT | DeltaE = -20.587 20.110 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.748 kT | heat = -8.392 kT | DeltaE = -7.644 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.794 kT | heat = 2.058 kT | DeltaE = 2.852 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.227 kT | heat = -37.503 kT | DeltaE = -36.276 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.890 kT | heat = 12.295 kT | DeltaE = 15.185 timestep = 5.000 fs | nsteps = 16 | pseudowork = 6.642 kT | heat = 54.279 kT | DeltaE = 60.921 timestep = 5.000 fs | nsteps = 32 | pseudowork = 7.249 kT | heat = -23.638 kT | DeltaE = -16.389 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.589 kT | heat = 17.353 kT | DeltaE = 25.942 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.045 kT | heat = -13.164 kT | DeltaE = -2.117 timestep = 5.000 fs | nsteps = 256 | pseudowork = 10.962 kT | heat = 12.447 kT | DeltaE = 23.411 timestep = 5.000 fs | nsteps = 512 | pseudowork = 21.669 kT | heat = -5.430 kT | DeltaE = 16.245 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 41.992 kT | heat = 56.529 kT | DeltaE = 98.521 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 90.037 kT | heat = -78.511 kT | DeltaE = 11.521 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 182.229 kT | heat = -130.800 kT | DeltaE = 51.423 20.125 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.799 kT | heat = 2.576 kT | DeltaE = 7.376 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.986 kT | heat = -23.998 kT | DeltaE = -18.012 timestep = 6.000 fs | nsteps = 4 | pseudowork = 1.205 kT | heat = -99.441 kT | DeltaE = -98.236 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.711 kT | heat = -84.541 kT | DeltaE = -77.830 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.897 kT | heat = -0.917 kT | DeltaE = 7.981 timestep = 6.000 fs | nsteps = 32 | pseudowork = 2.645 kT | heat = -33.811 kT | DeltaE = -31.166 timestep = 6.000 fs | nsteps = 64 | pseudowork = 21.685 kT | heat = -28.280 kT | DeltaE = -6.595 timestep = 6.000 fs | nsteps = 128 | pseudowork = 18.832 kT | heat = -54.674 kT | DeltaE = -35.841 timestep = 6.000 fs | nsteps = 256 | pseudowork = 41.838 kT | heat = -87.147 kT | DeltaE = -45.309 timestep = 6.000 fs | nsteps = 512 | pseudowork = 89.788 kT | heat = -5.115 kT | DeltaE = 84.671 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 159.448 kT | heat = -109.952 kT | DeltaE = 49.493 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 296.416 kT | heat = -315.632 kT | DeltaE = -19.217 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 574.307 kT | heat = -573.671 kT | DeltaE = 0.637 20.464 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 18.045 kT | heat = 66.447 kT | DeltaE = 84.492 timestep = 7.000 fs | nsteps = 2 | pseudowork = 11.654 kT | heat = 26.554 kT | DeltaE = 38.209 timestep = 7.000 fs | nsteps = 4 | pseudowork = 10.403 kT | heat = 14.842 kT | DeltaE = 25.245 timestep = 7.000 fs | nsteps = 8 | pseudowork = 19.309 kT | heat = -17.686 kT | DeltaE = 1.624 timestep = 7.000 fs | nsteps = 16 | pseudowork = 20.624 kT | heat = 22.591 kT | DeltaE = 43.216 timestep = 7.000 fs | nsteps = 32 | pseudowork = 22.862 kT | heat = 21.785 kT | DeltaE = 44.647 timestep = 7.000 fs | nsteps = 64 | pseudowork = 29.785 kT | heat = 6.878 kT | DeltaE = 36.664 timestep = 7.000 fs | nsteps = 128 | pseudowork = 50.961 kT | heat = 7.629 kT | DeltaE = 58.590 timestep = 7.000 fs | nsteps = 256 | pseudowork = 111.168 kT | heat = -61.329 kT | DeltaE = 49.840 timestep = 7.000 fs | nsteps = 512 | pseudowork = 198.142 kT | heat = -241.935 kT | DeltaE = -43.794 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 360.000 kT | heat = -282.048 kT | DeltaE = 77.947 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 688.577 kT | heat = -542.558 kT | DeltaE = 146.023 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1339.360 kT | heat = -1287.573 kT | DeltaE = 51.791 20.167 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 28.403 kT | heat = 25.912 kT | DeltaE = 54.316 timestep = 8.000 fs | nsteps = 2 | pseudowork = 26.317 kT | heat = 84.341 kT | DeltaE = 110.659 timestep = 8.000 fs | nsteps = 4 | pseudowork = 35.714 kT | heat = 67.074 kT | DeltaE = 102.788 timestep = 8.000 fs | nsteps = 8 | pseudowork = 37.101 kT | heat = 66.024 kT | DeltaE = 103.125 timestep = 8.000 fs | nsteps = 16 | pseudowork = 49.977 kT | heat = 2.353 kT | DeltaE = 52.331 timestep = 8.000 fs | nsteps = 32 | pseudowork = 62.686 kT | heat = 45.912 kT | DeltaE = 108.599 timestep = 8.000 fs | nsteps = 64 | pseudowork = 79.057 kT | heat = -28.658 kT | DeltaE = 50.399 timestep = 8.000 fs | nsteps = 128 | pseudowork = 133.156 kT | heat = -54.595 kT | DeltaE = 78.561 timestep = 8.000 fs | nsteps = 256 | pseudowork = 239.042 kT | heat = -96.850 kT | DeltaE = 142.192 timestep = 8.000 fs | nsteps = 512 | pseudowork = 479.879 kT | heat = -318.609 kT | DeltaE = 161.268 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1023.756 kT | heat = -1009.707 kT | DeltaE = 14.046 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1994.600 kT | heat = -1925.090 kT | DeltaE = 69.514 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3979.086 kT | heat = -3814.734 kT | DeltaE = 164.351 20.094 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 53.014 kT | heat = 19.369 kT | DeltaE = 72.383 timestep = 9.000 fs | nsteps = 2 | pseudowork = 63.926 kT | heat = 25.679 kT | DeltaE = 89.606 timestep = 9.000 fs | nsteps = 4 | pseudowork = 56.923 kT | heat = -45.723 kT | DeltaE = 11.200 timestep = 9.000 fs | nsteps = 8 | pseudowork = 70.612 kT | heat = -18.603 kT | DeltaE = 52.010 timestep = 9.000 fs | nsteps = 16 | pseudowork = 111.226 kT | heat = 47.851 kT | DeltaE = 159.077 timestep = 9.000 fs | nsteps = 32 | pseudowork = 129.465 kT | heat = -40.584 kT | DeltaE = 88.882 timestep = 9.000 fs | nsteps = 64 | pseudowork = 232.635 kT | heat = -105.526 kT | DeltaE = 127.110 timestep = 9.000 fs | nsteps = 128 | pseudowork = 430.437 kT | heat = -209.898 kT | DeltaE = 220.541 timestep = 9.000 fs | nsteps = 256 | pseudowork = 811.384 kT | heat = -681.086 kT | DeltaE = 130.300 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.399 s 242.635 s elapsed this iteration GHMC sample 60 / 1000 | accepted 9895 / 10000 (98.950 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.018 kT | heat = -0.515 kT | DeltaE = -0.533 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.056 kT | heat = 4.893 kT | DeltaE = 4.838 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.078 kT | heat = 1.021 kT | DeltaE = 0.942 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.054 kT | heat = -14.470 kT | DeltaE = -14.525 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.059 kT | heat = -19.843 kT | DeltaE = -19.784 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.316 kT | heat = -33.128 kT | DeltaE = -32.813 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.820 kT | heat = -22.509 kT | DeltaE = -21.689 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.379 kT | heat = -101.398 kT | DeltaE = -100.019 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.923 kT | heat = -129.378 kT | DeltaE = -128.456 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.378 kT | heat = -71.049 kT | DeltaE = -69.675 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.601 kT | heat = -104.726 kT | DeltaE = -100.129 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 8.341 kT | heat = -70.476 kT | DeltaE = -62.137 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 20.376 kT | heat = -146.450 kT | DeltaE = -126.076 20.102 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.020 kT | heat = -34.904 kT | DeltaE = -34.924 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.000 kT | heat = -52.760 kT | DeltaE = -52.761 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.047 kT | heat = -54.806 kT | DeltaE = -54.759 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.054 kT | heat = -81.185 kT | DeltaE = -81.239 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.007 kT | heat = -79.874 kT | DeltaE = -79.867 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.016 kT | heat = -92.821 kT | DeltaE = -92.837 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.260 kT | heat = -70.432 kT | DeltaE = -70.693 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.124 kT | heat = -154.596 kT | DeltaE = -154.472 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.205 kT | heat = -130.237 kT | DeltaE = -129.033 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.044 kT | heat = 4.504 kT | DeltaE = 6.546 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.957 kT | heat = -127.444 kT | DeltaE = -125.489 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.283 kT | heat = -79.034 kT | DeltaE = -77.749 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.776 kT | heat = -111.679 kT | DeltaE = -108.901 20.413 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.006 kT | heat = 0.039 kT | DeltaE = 0.033 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.036 kT | heat = 19.550 kT | DeltaE = 19.586 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.000 kT | heat = -1.472 kT | DeltaE = -1.472 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.109 kT | heat = -26.317 kT | DeltaE = -26.427 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.339 kT | heat = -65.596 kT | DeltaE = -65.257 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.511 kT | heat = -52.380 kT | DeltaE = -51.870 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.171 kT | heat = -180.160 kT | DeltaE = -180.330 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.667 kT | heat = -136.955 kT | DeltaE = -136.288 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.334 kT | heat = -134.677 kT | DeltaE = -134.343 timestep = 1.500 fs | nsteps = 512 | pseudowork = 2.053 kT | heat = -57.738 kT | DeltaE = -55.683 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.798 kT | heat = -51.771 kT | DeltaE = -50.972 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.651 kT | heat = -123.048 kT | DeltaE = -125.694 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -4.771 kT | heat = -63.655 kT | DeltaE = -68.418 20.037 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.018 kT | heat = -1.820 kT | DeltaE = -1.837 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.035 kT | heat = -14.995 kT | DeltaE = -15.031 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.138 kT | heat = -48.906 kT | DeltaE = -49.044 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.137 kT | heat = -64.618 kT | DeltaE = -64.754 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.171 kT | heat = -77.090 kT | DeltaE = -77.262 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.679 kT | heat = -118.672 kT | DeltaE = -119.352 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.543 kT | heat = -65.212 kT | DeltaE = -65.755 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.862 kT | heat = -133.927 kT | DeltaE = -134.790 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.451 kT | heat = -95.563 kT | DeltaE = -97.015 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.465 kT | heat = -143.462 kT | DeltaE = -144.927 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.905 kT | heat = -116.020 kT | DeltaE = -116.924 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.443 kT | heat = -129.949 kT | DeltaE = -133.396 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.905 kT | heat = -69.208 kT | DeltaE = -72.113 20.050 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.128 kT | heat = -26.041 kT | DeltaE = -25.913 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.062 kT | heat = -30.934 kT | DeltaE = -30.872 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.113 kT | heat = -22.043 kT | DeltaE = -22.156 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.097 kT | heat = -76.333 kT | DeltaE = -76.236 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.607 kT | heat = -125.119 kT | DeltaE = -125.725 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.262 kT | heat = -93.115 kT | DeltaE = -93.377 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.038 kT | heat = -75.379 kT | DeltaE = -75.416 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.803 kT | heat = -72.773 kT | DeltaE = -73.575 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.536 kT | heat = -89.544 kT | DeltaE = -90.076 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.009 kT | heat = -77.254 kT | DeltaE = -75.239 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.320 kT | heat = -130.623 kT | DeltaE = -130.934 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.043 kT | heat = -72.560 kT | DeltaE = -72.597 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -7.656 kT | heat = -102.160 kT | DeltaE = -109.812 20.390 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.107 kT | heat = 17.155 kT | DeltaE = 17.262 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.022 kT | heat = -14.953 kT | DeltaE = -14.930 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.649 kT | heat = -68.563 kT | DeltaE = -69.212 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.650 kT | heat = -18.923 kT | DeltaE = -19.572 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.122 kT | heat = -57.120 kT | DeltaE = -57.241 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.307 kT | heat = -140.708 kT | DeltaE = -141.015 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.761 kT | heat = -123.911 kT | DeltaE = -124.672 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.801 kT | heat = -95.068 kT | DeltaE = -94.268 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.507 kT | heat = -25.055 kT | DeltaE = -24.547 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.780 kT | heat = -65.633 kT | DeltaE = -66.412 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.306 kT | heat = -84.629 kT | DeltaE = -82.320 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.081 kT | heat = -7.357 kT | DeltaE = -3.278 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 15.486 kT | heat = -158.650 kT | DeltaE = -143.161 20.027 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.225 kT | heat = -3.790 kT | DeltaE = -3.565 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.014 kT | heat = -6.533 kT | DeltaE = -6.546 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.311 kT | heat = -18.794 kT | DeltaE = -19.105 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.980 kT | heat = -27.552 kT | DeltaE = -26.572 timestep = 4.000 fs | nsteps = 16 | pseudowork = -1.551 kT | heat = -68.985 kT | DeltaE = -70.536 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.032 kT | heat = -79.857 kT | DeltaE = -78.825 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.315 kT | heat = -75.707 kT | DeltaE = -75.393 timestep = 4.000 fs | nsteps = 128 | pseudowork = -0.841 kT | heat = -141.045 kT | DeltaE = -141.885 timestep = 4.000 fs | nsteps = 256 | pseudowork = 0.354 kT | heat = -179.601 kT | DeltaE = -179.246 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.888 kT | heat = -195.451 kT | DeltaE = -187.562 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 9.864 kT | heat = -108.657 kT | DeltaE = -98.794 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 8.248 kT | heat = -154.643 kT | DeltaE = -146.392 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 28.761 kT | heat = -120.243 kT | DeltaE = -91.474 20.037 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.975 kT | heat = 12.987 kT | DeltaE = 14.962 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.005 kT | heat = 13.693 kT | DeltaE = 13.699 timestep = 5.000 fs | nsteps = 4 | pseudowork = -1.304 kT | heat = -24.520 kT | DeltaE = -25.824 timestep = 5.000 fs | nsteps = 8 | pseudowork = -1.675 kT | heat = -51.341 kT | DeltaE = -53.017 timestep = 5.000 fs | nsteps = 16 | pseudowork = -1.272 kT | heat = -124.530 kT | DeltaE = -125.803 timestep = 5.000 fs | nsteps = 32 | pseudowork = -1.426 kT | heat = -89.767 kT | DeltaE = -91.193 timestep = 5.000 fs | nsteps = 64 | pseudowork = 1.543 kT | heat = -95.717 kT | DeltaE = -94.174 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.808 kT | heat = -152.520 kT | DeltaE = -144.712 timestep = 5.000 fs | nsteps = 256 | pseudowork = 15.448 kT | heat = -199.752 kT | DeltaE = -184.303 timestep = 5.000 fs | nsteps = 512 | pseudowork = 25.852 kT | heat = -140.738 kT | DeltaE = -114.887 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 54.812 kT | heat = -221.494 kT | DeltaE = -166.684 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 85.568 kT | heat = -157.008 kT | DeltaE = -71.443 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 175.171 kT | heat = -213.478 kT | DeltaE = -38.314 20.395 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.359 kT | heat = 21.321 kT | DeltaE = 25.680 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.930 kT | heat = -24.845 kT | DeltaE = -21.915 timestep = 6.000 fs | nsteps = 4 | pseudowork = 1.606 kT | heat = -42.194 kT | DeltaE = -40.589 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.891 kT | heat = -79.364 kT | DeltaE = -73.473 timestep = 6.000 fs | nsteps = 16 | pseudowork = 5.781 kT | heat = -74.814 kT | DeltaE = -69.033 timestep = 6.000 fs | nsteps = 32 | pseudowork = 0.501 kT | heat = -107.665 kT | DeltaE = -107.165 timestep = 6.000 fs | nsteps = 64 | pseudowork = 3.903 kT | heat = -105.593 kT | DeltaE = -101.690 timestep = 6.000 fs | nsteps = 128 | pseudowork = 13.692 kT | heat = -28.131 kT | DeltaE = -14.439 timestep = 6.000 fs | nsteps = 256 | pseudowork = 29.355 kT | heat = -115.686 kT | DeltaE = -86.330 timestep = 6.000 fs | nsteps = 512 | pseudowork = 63.948 kT | heat = -98.357 kT | DeltaE = -34.407 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 122.988 kT | heat = -158.305 kT | DeltaE = -35.313 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 232.106 kT | heat = -374.786 kT | DeltaE = -142.673 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 534.025 kT | heat = -566.572 kT | DeltaE = -32.547 20.023 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 5.208 kT | heat = -45.100 kT | DeltaE = -39.893 timestep = 7.000 fs | nsteps = 2 | pseudowork = 2.005 kT | heat = -40.138 kT | DeltaE = -38.133 timestep = 7.000 fs | nsteps = 4 | pseudowork = 3.094 kT | heat = -74.965 kT | DeltaE = -71.871 timestep = 7.000 fs | nsteps = 8 | pseudowork = 2.539 kT | heat = -41.055 kT | DeltaE = -38.517 timestep = 7.000 fs | nsteps = 16 | pseudowork = 4.085 kT | heat = -58.092 kT | DeltaE = -54.007 timestep = 7.000 fs | nsteps = 32 | pseudowork = 19.831 kT | heat = -20.822 kT | DeltaE = -0.991 timestep = 7.000 fs | nsteps = 64 | pseudowork = 25.351 kT | heat = -25.598 kT | DeltaE = -0.247 timestep = 7.000 fs | nsteps = 128 | pseudowork = 51.375 kT | heat = -28.443 kT | DeltaE = 22.931 timestep = 7.000 fs | nsteps = 256 | pseudowork = 91.634 kT | heat = -99.729 kT | DeltaE = -8.095 timestep = 7.000 fs | nsteps = 512 | pseudowork = 168.701 kT | heat = -228.763 kT | DeltaE = -60.059 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 360.027 kT | heat = -433.859 kT | DeltaE = -73.830 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 693.799 kT | heat = -719.050 kT | DeltaE = -25.248 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1384.041 kT | heat = -1399.813 kT | DeltaE = -15.768 20.099 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 20.528 kT | heat = 22.984 kT | DeltaE = 43.512 timestep = 8.000 fs | nsteps = 2 | pseudowork = 25.582 kT | heat = 20.760 kT | DeltaE = 46.341 timestep = 8.000 fs | nsteps = 4 | pseudowork = 25.180 kT | heat = -74.510 kT | DeltaE = -49.330 timestep = 8.000 fs | nsteps = 8 | pseudowork = 37.518 kT | heat = -39.900 kT | DeltaE = -2.381 timestep = 8.000 fs | nsteps = 16 | pseudowork = 43.683 kT | heat = -4.888 kT | DeltaE = 38.795 timestep = 8.000 fs | nsteps = 32 | pseudowork = 68.314 kT | heat = -48.976 kT | DeltaE = 19.338 timestep = 8.000 fs | nsteps = 64 | pseudowork = 85.318 kT | heat = -172.537 kT | DeltaE = -87.219 timestep = 8.000 fs | nsteps = 128 | pseudowork = 170.158 kT | heat = -118.462 kT | DeltaE = 51.696 timestep = 8.000 fs | nsteps = 256 | pseudowork = 300.869 kT | heat = -314.660 kT | DeltaE = -13.791 timestep = 8.000 fs | nsteps = 512 | pseudowork = 522.024 kT | heat = -530.050 kT | DeltaE = -8.028 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 994.223 kT | heat = -996.553 kT | DeltaE = -2.332 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2029.183 kT | heat = -2022.819 kT | DeltaE = 6.358 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3975.641 kT | heat = -3940.492 kT | DeltaE = 35.132 20.475 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 31.994 kT | heat = -17.619 kT | DeltaE = 14.375 timestep = 9.000 fs | nsteps = 2 | pseudowork = 24.207 kT | heat = 14.255 kT | DeltaE = 38.462 timestep = 9.000 fs | nsteps = 4 | pseudowork = 37.886 kT | heat = -12.634 kT | DeltaE = 25.252 timestep = 9.000 fs | nsteps = 8 | pseudowork = 47.833 kT | heat = -21.421 kT | DeltaE = 26.412 timestep = 9.000 fs | nsteps = 16 | pseudowork = 87.985 kT | heat = -31.063 kT | DeltaE = 56.922 timestep = 9.000 fs | nsteps = 32 | pseudowork = 135.066 kT | heat = -81.658 kT | DeltaE = 53.408 timestep = 9.000 fs | nsteps = 64 | pseudowork = 224.738 kT | heat = -102.719 kT | DeltaE = 122.020 timestep = 9.000 fs | nsteps = 128 | pseudowork = 402.240 kT | heat = -379.171 kT | DeltaE = 23.070 timestep = 9.000 fs | nsteps = 256 | pseudowork = 766.148 kT | heat = -677.114 kT | DeltaE = 89.038 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1380.532 kT | heat = -1351.438 kT | DeltaE = 29.096 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.068 s 242.366 s elapsed this iteration GHMC sample 61 / 1000 | accepted 9890 / 10000 (98.900 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.026 kT | heat = 0.508 kT | DeltaE = 0.533 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.041 kT | heat = 5.225 kT | DeltaE = 5.266 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.101 kT | heat = 13.780 kT | DeltaE = 13.881 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.168 kT | heat = 3.927 kT | DeltaE = 4.094 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.405 kT | heat = -28.729 kT | DeltaE = -28.325 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.620 kT | heat = 4.151 kT | DeltaE = 4.770 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.798 kT | heat = 28.866 kT | DeltaE = 29.663 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.867 kT | heat = 18.730 kT | DeltaE = 20.597 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.228 kT | heat = 17.798 kT | DeltaE = 20.026 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.105 kT | heat = -28.771 kT | DeltaE = -25.667 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.476 kT | heat = 55.894 kT | DeltaE = 62.371 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 20.053 kT | heat = -19.428 kT | DeltaE = 0.630 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 34.608 kT | heat = -136.363 kT | DeltaE = -101.754 20.071 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.030 kT | heat = 26.419 kT | DeltaE = 26.449 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.050 kT | heat = 34.590 kT | DeltaE = 34.639 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.108 kT | heat = 24.898 kT | DeltaE = 25.006 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.248 kT | heat = 31.683 kT | DeltaE = 31.931 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.316 kT | heat = -28.782 kT | DeltaE = -28.467 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.240 kT | heat = 15.668 kT | DeltaE = 15.907 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.087 kT | heat = 42.262 kT | DeltaE = 42.349 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.274 kT | heat = 3.667 kT | DeltaE = 3.939 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.575 kT | heat = 97.076 kT | DeltaE = 96.499 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.447 kT | heat = -30.827 kT | DeltaE = -30.383 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.575 kT | heat = -31.631 kT | DeltaE = -31.057 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.972 kT | heat = 43.275 kT | DeltaE = 49.246 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 10.442 kT | heat = 64.938 kT | DeltaE = 75.378 20.435 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.058 kT | heat = 12.754 kT | DeltaE = 12.811 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.116 kT | heat = 15.656 kT | DeltaE = 15.772 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.200 kT | heat = -3.363 kT | DeltaE = -3.163 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.296 kT | heat = 11.903 kT | DeltaE = 12.199 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.229 kT | heat = 29.970 kT | DeltaE = 30.199 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.476 kT | heat = 44.122 kT | DeltaE = 44.598 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.505 kT | heat = 40.506 kT | DeltaE = 41.010 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.428 kT | heat = 64.209 kT | DeltaE = 65.636 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.025 kT | heat = 65.290 kT | DeltaE = 66.313 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.856 kT | heat = 68.821 kT | DeltaE = 70.674 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 2.591 kT | heat = 44.119 kT | DeltaE = 46.711 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.052 kT | heat = 68.955 kT | DeltaE = 70.011 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.528 kT | heat = 84.771 kT | DeltaE = 83.247 20.143 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.036 kT | heat = -11.828 kT | DeltaE = -11.793 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.097 kT | heat = 13.126 kT | DeltaE = 13.222 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.116 kT | heat = -0.496 kT | DeltaE = -0.380 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.226 kT | heat = 21.498 kT | DeltaE = 21.724 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.303 kT | heat = 20.413 kT | DeltaE = 20.716 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.428 kT | heat = -6.576 kT | DeltaE = -6.148 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.233 kT | heat = -17.551 kT | DeltaE = -17.318 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.488 kT | heat = 4.402 kT | DeltaE = 4.889 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.268 kT | heat = 12.984 kT | DeltaE = 12.715 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.044 kT | heat = 7.762 kT | DeltaE = 8.809 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.954 kT | heat = -5.473 kT | DeltaE = -6.426 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.897 kT | heat = 10.579 kT | DeltaE = 8.683 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.766 kT | heat = 37.054 kT | DeltaE = 33.287 20.076 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.079 kT | heat = -5.336 kT | DeltaE = -5.258 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.544 kT | heat = 6.447 kT | DeltaE = 6.991 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.921 kT | heat = -16.186 kT | DeltaE = -15.266 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.443 kT | heat = 0.974 kT | DeltaE = 0.530 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.235 kT | heat = 19.130 kT | DeltaE = 19.365 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.075 kT | heat = 34.263 kT | DeltaE = 34.338 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.678 kT | heat = 62.454 kT | DeltaE = 63.130 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.248 kT | heat = 12.067 kT | DeltaE = 12.314 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.846 kT | heat = 46.268 kT | DeltaE = 45.421 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.262 kT | heat = 78.474 kT | DeltaE = 79.734 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.280 kT | heat = -3.366 kT | DeltaE = -0.089 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 5.825 kT | heat = 4.571 kT | DeltaE = 10.404 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 4.713 kT | heat = 64.112 kT | DeltaE = 68.829 20.427 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.075 kT | heat = 18.056 kT | DeltaE = 18.130 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.521 kT | heat = -1.468 kT | DeltaE = -0.948 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.509 kT | heat = 14.523 kT | DeltaE = 16.031 timestep = 3.000 fs | nsteps = 8 | pseudowork = 2.134 kT | heat = 63.669 kT | DeltaE = 65.802 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.477 kT | heat = 47.980 kT | DeltaE = 49.457 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.466 kT | heat = 23.667 kT | DeltaE = 24.133 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.555 kT | heat = -29.907 kT | DeltaE = -30.463 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.099 kT | heat = 111.386 kT | DeltaE = 111.484 timestep = 3.000 fs | nsteps = 256 | pseudowork = -2.992 kT | heat = 0.699 kT | DeltaE = -2.292 timestep = 3.000 fs | nsteps = 512 | pseudowork = -4.078 kT | heat = -22.258 kT | DeltaE = -26.335 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.221 kT | heat = 89.849 kT | DeltaE = 91.069 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.209 kT | heat = -60.721 kT | DeltaE = -60.510 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 11.262 kT | heat = 26.698 kT | DeltaE = 37.965 20.125 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.543 kT | heat = 21.330 kT | DeltaE = 21.873 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.597 kT | heat = 68.559 kT | DeltaE = 70.156 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.503 kT | heat = 12.372 kT | DeltaE = 13.875 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.068 kT | heat = 33.882 kT | DeltaE = 34.950 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.218 kT | heat = 60.986 kT | DeltaE = 62.204 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.879 kT | heat = 14.709 kT | DeltaE = 17.588 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.619 kT | heat = -26.921 kT | DeltaE = -26.301 timestep = 4.000 fs | nsteps = 128 | pseudowork = 6.283 kT | heat = 42.631 kT | DeltaE = 48.915 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.371 kT | heat = 65.161 kT | DeltaE = 70.533 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.306 kT | heat = 105.550 kT | DeltaE = 111.858 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.224 kT | heat = -9.997 kT | DeltaE = 2.228 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 25.082 kT | heat = -19.185 kT | DeltaE = 5.898 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 57.742 kT | heat = 14.162 kT | DeltaE = 71.904 20.071 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.059 kT | heat = -3.965 kT | DeltaE = -1.907 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.876 kT | heat = 13.013 kT | DeltaE = 16.888 timestep = 5.000 fs | nsteps = 4 | pseudowork = 5.276 kT | heat = 61.834 kT | DeltaE = 67.110 timestep = 5.000 fs | nsteps = 8 | pseudowork = 6.665 kT | heat = 0.173 kT | DeltaE = 6.837 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.988 kT | heat = 69.334 kT | DeltaE = 75.321 timestep = 5.000 fs | nsteps = 32 | pseudowork = 8.506 kT | heat = 40.237 kT | DeltaE = 48.743 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.989 kT | heat = 32.894 kT | DeltaE = 40.882 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.710 kT | heat = 3.893 kT | DeltaE = 15.604 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.520 kT | heat = 2.581 kT | DeltaE = 19.103 timestep = 5.000 fs | nsteps = 512 | pseudowork = 27.911 kT | heat = 30.387 kT | DeltaE = 58.301 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 55.631 kT | heat = -34.119 kT | DeltaE = 21.514 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 114.485 kT | heat = -100.981 kT | DeltaE = 13.502 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 194.459 kT | heat = -131.863 kT | DeltaE = 62.582 20.435 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.657 kT | heat = 2.946 kT | DeltaE = 6.602 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.085 kT | heat = 16.335 kT | DeltaE = 19.419 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.102 kT | heat = 6.215 kT | DeltaE = 11.317 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.280 kT | heat = 29.796 kT | DeltaE = 37.076 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.101 kT | heat = 42.748 kT | DeltaE = 52.849 timestep = 6.000 fs | nsteps = 32 | pseudowork = 16.137 kT | heat = 70.528 kT | DeltaE = 86.665 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.379 kT | heat = 34.284 kT | DeltaE = 49.663 timestep = 6.000 fs | nsteps = 128 | pseudowork = 24.752 kT | heat = -11.970 kT | DeltaE = 12.783 timestep = 6.000 fs | nsteps = 256 | pseudowork = 32.088 kT | heat = -38.733 kT | DeltaE = -6.643 timestep = 6.000 fs | nsteps = 512 | pseudowork = 69.753 kT | heat = 43.987 kT | DeltaE = 113.743 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 142.158 kT | heat = -92.706 kT | DeltaE = 49.454 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 273.352 kT | heat = -189.122 kT | DeltaE = 84.229 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 537.083 kT | heat = -485.924 kT | DeltaE = 51.159 20.101 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.030 kT | heat = 1.670 kT | DeltaE = 12.700 timestep = 7.000 fs | nsteps = 2 | pseudowork = 11.071 kT | heat = 15.800 kT | DeltaE = 26.871 timestep = 7.000 fs | nsteps = 4 | pseudowork = 17.028 kT | heat = 25.714 kT | DeltaE = 42.742 timestep = 7.000 fs | nsteps = 8 | pseudowork = 12.805 kT | heat = 72.840 kT | DeltaE = 85.645 timestep = 7.000 fs | nsteps = 16 | pseudowork = 22.481 kT | heat = 114.596 kT | DeltaE = 137.076 timestep = 7.000 fs | nsteps = 32 | pseudowork = 30.907 kT | heat = 81.811 kT | DeltaE = 112.717 timestep = 7.000 fs | nsteps = 64 | pseudowork = 37.722 kT | heat = 84.750 kT | DeltaE = 122.471 timestep = 7.000 fs | nsteps = 128 | pseudowork = 65.376 kT | heat = 106.844 kT | DeltaE = 172.219 timestep = 7.000 fs | nsteps = 256 | pseudowork = 113.834 kT | heat = 24.101 kT | DeltaE = 137.936 timestep = 7.000 fs | nsteps = 512 | pseudowork = 210.275 kT | heat = -178.161 kT | DeltaE = 32.118 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 371.424 kT | heat = -198.045 kT | DeltaE = 173.382 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 693.903 kT | heat = -604.977 kT | DeltaE = 88.923 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1490.555 kT | heat = -1382.108 kT | DeltaE = 108.446 20.077 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 28.370 kT | heat = 0.897 kT | DeltaE = 29.266 timestep = 8.000 fs | nsteps = 2 | pseudowork = 23.899 kT | heat = 29.197 kT | DeltaE = 53.095 timestep = 8.000 fs | nsteps = 4 | pseudowork = 35.338 kT | heat = 44.777 kT | DeltaE = 80.115 timestep = 8.000 fs | nsteps = 8 | pseudowork = 39.953 kT | heat = 7.113 kT | DeltaE = 47.066 timestep = 8.000 fs | nsteps = 16 | pseudowork = 49.757 kT | heat = 57.364 kT | DeltaE = 107.120 timestep = 8.000 fs | nsteps = 32 | pseudowork = 61.127 kT | heat = 24.108 kT | DeltaE = 85.235 timestep = 8.000 fs | nsteps = 64 | pseudowork = 100.868 kT | heat = -6.447 kT | DeltaE = 94.420 timestep = 8.000 fs | nsteps = 128 | pseudowork = 179.286 kT | heat = -49.577 kT | DeltaE = 129.707 timestep = 8.000 fs | nsteps = 256 | pseudowork = 282.881 kT | heat = -103.308 kT | DeltaE = 179.571 timestep = 8.000 fs | nsteps = 512 | pseudowork = 526.717 kT | heat = -392.291 kT | DeltaE = 134.424 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1027.327 kT | heat = -858.819 kT | DeltaE = 168.505 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2090.482 kT | heat = -1933.393 kT | DeltaE = 157.082 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4260.807 kT | heat = -4175.826 kT | DeltaE = 84.990 20.422 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 43.055 kT | heat = 43.529 kT | DeltaE = 86.584 timestep = 9.000 fs | nsteps = 2 | pseudowork = 46.625 kT | heat = 65.914 kT | DeltaE = 112.539 timestep = 9.000 fs | nsteps = 4 | pseudowork = 44.690 kT | heat = 99.148 kT | DeltaE = 143.837 timestep = 9.000 fs | nsteps = 8 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 16 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 32 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.039 s 242.673 s elapsed this iteration GHMC sample 62 / 1000 | accepted 9864 / 10000 (98.640 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.024 kT | heat = -1.663 kT | DeltaE = -1.687 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.034 kT | heat = -0.108 kT | DeltaE = -0.143 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.065 kT | heat = 6.906 kT | DeltaE = 6.841 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.140 kT | heat = -9.595 kT | DeltaE = -9.735 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.263 kT | heat = -19.503 kT | DeltaE = -19.767 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.489 kT | heat = -50.369 kT | DeltaE = -50.859 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.189 kT | heat = -17.649 kT | DeltaE = -17.838 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.925 kT | heat = -26.700 kT | DeltaE = -27.625 timestep = 0.500 fs | nsteps = 256 | pseudowork = -0.498 kT | heat = -9.744 kT | DeltaE = -10.242 timestep = 0.500 fs | nsteps = 512 | pseudowork = -0.292 kT | heat = -36.851 kT | DeltaE = -37.141 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.427 kT | heat = 17.695 kT | DeltaE = 24.126 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.917 kT | heat = -44.471 kT | DeltaE = -29.551 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 34.123 kT | heat = -26.199 kT | DeltaE = 7.929 20.069 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.006 kT | heat = -5.619 kT | DeltaE = -5.614 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.030 kT | heat = -2.967 kT | DeltaE = -2.997 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.063 kT | heat = -21.925 kT | DeltaE = -21.988 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.037 kT | heat = -28.895 kT | DeltaE = -28.932 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.094 kT | heat = 10.186 kT | DeltaE = 10.279 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.168 kT | heat = -40.511 kT | DeltaE = -40.344 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.733 kT | heat = -53.556 kT | DeltaE = -54.289 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.343 kT | heat = -29.222 kT | DeltaE = -29.566 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.012 kT | heat = -81.726 kT | DeltaE = -81.736 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.696 kT | heat = -51.970 kT | DeltaE = -51.273 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.252 kT | heat = -45.545 kT | DeltaE = -44.297 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.375 kT | heat = 6.662 kT | DeltaE = 5.278 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.603 kT | heat = 7.052 kT | DeltaE = 9.646 20.079 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.070 kT | heat = 23.464 kT | DeltaE = 23.394 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.080 kT | heat = 32.588 kT | DeltaE = 32.509 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.129 kT | heat = 26.697 kT | DeltaE = 26.568 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.004 kT | heat = 30.842 kT | DeltaE = 30.847 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.043 kT | heat = 1.857 kT | DeltaE = 1.899 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.064 kT | heat = -55.078 kT | DeltaE = -55.142 timestep = 1.500 fs | nsteps = 64 | pseudowork = -1.029 kT | heat = -70.312 kT | DeltaE = -71.341 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.329 kT | heat = -24.045 kT | DeltaE = -25.374 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.372 kT | heat = -32.970 kT | DeltaE = -34.342 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.412 kT | heat = -105.028 kT | DeltaE = -106.440 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.676 kT | heat = -48.112 kT | DeltaE = -48.789 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -4.550 kT | heat = -43.622 kT | DeltaE = -48.176 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -11.038 kT | heat = 52.553 kT | DeltaE = 41.516 20.070 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.017 kT | heat = 16.662 kT | DeltaE = 16.645 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.068 kT | heat = 11.505 kT | DeltaE = 11.437 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.173 kT | heat = -11.381 kT | DeltaE = -11.554 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.512 kT | heat = -40.712 kT | DeltaE = -41.225 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.181 kT | heat = -8.081 kT | DeltaE = -7.900 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.410 kT | heat = -28.025 kT | DeltaE = -28.435 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.198 kT | heat = -31.871 kT | DeltaE = -32.070 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.108 kT | heat = -25.839 kT | DeltaE = -25.947 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.802 kT | heat = -9.587 kT | DeltaE = -8.785 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.354 kT | heat = -27.666 kT | DeltaE = -27.309 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.933 kT | heat = -33.003 kT | DeltaE = -32.071 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.305 kT | heat = -68.932 kT | DeltaE = -67.632 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 0.403 kT | heat = 3.280 kT | DeltaE = 3.679 20.437 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.190 kT | heat = -42.744 kT | DeltaE = -42.935 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.379 kT | heat = -49.669 kT | DeltaE = -50.048 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.790 kT | heat = -49.177 kT | DeltaE = -49.967 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.359 kT | heat = -43.913 kT | DeltaE = -44.273 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.297 kT | heat = -34.995 kT | DeltaE = -34.699 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.105 kT | heat = -22.968 kT | DeltaE = -22.862 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.220 kT | heat = -98.274 kT | DeltaE = -97.056 timestep = 2.500 fs | nsteps = 128 | pseudowork = 2.960 kT | heat = 21.709 kT | DeltaE = 24.668 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.252 kT | heat = -49.473 kT | DeltaE = -48.223 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.114 kT | heat = -43.109 kT | DeltaE = -41.995 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.464 kT | heat = -77.183 kT | DeltaE = -75.718 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.652 kT | heat = 4.872 kT | DeltaE = 5.523 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.683 kT | heat = -117.888 kT | DeltaE = -120.569 20.071 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.206 kT | heat = -8.783 kT | DeltaE = -8.989 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.266 kT | heat = -6.565 kT | DeltaE = -6.832 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.566 kT | heat = -44.416 kT | DeltaE = -44.982 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.324 kT | heat = -33.740 kT | DeltaE = -34.064 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.101 kT | heat = 0.649 kT | DeltaE = 0.750 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.222 kT | heat = 10.002 kT | DeltaE = 9.780 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.475 kT | heat = -7.624 kT | DeltaE = -8.097 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.147 kT | heat = -91.212 kT | DeltaE = -92.359 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.289 kT | heat = -66.626 kT | DeltaE = -66.337 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.711 kT | heat = -0.187 kT | DeltaE = 0.525 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.596 kT | heat = -25.343 kT | DeltaE = -21.745 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.711 kT | heat = 0.891 kT | DeltaE = 1.605 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 8.595 kT | heat = -70.219 kT | DeltaE = -61.624 20.076 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.148 kT | heat = 29.457 kT | DeltaE = 29.605 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.566 kT | heat = -6.428 kT | DeltaE = -5.862 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.926 kT | heat = 16.452 kT | DeltaE = 15.525 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.222 kT | heat = 53.604 kT | DeltaE = 53.826 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.061 kT | heat = 3.783 kT | DeltaE = 3.844 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.720 kT | heat = -20.960 kT | DeltaE = -19.240 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.800 kT | heat = 53.577 kT | DeltaE = 57.377 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.247 kT | heat = -3.839 kT | DeltaE = -0.593 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.120 kT | heat = -93.644 kT | DeltaE = -89.527 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.551 kT | heat = -35.656 kT | DeltaE = -28.106 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 24.367 kT | heat = -52.206 kT | DeltaE = -27.841 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 41.421 kT | heat = -35.748 kT | DeltaE = 5.673 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 68.177 kT | heat = -122.834 kT | DeltaE = -54.650 20.419 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.341 kT | heat = -24.942 kT | DeltaE = -25.283 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.792 kT | heat = -8.136 kT | DeltaE = -8.928 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.172 kT | heat = 36.780 kT | DeltaE = 36.953 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.315 kT | heat = -7.616 kT | DeltaE = -5.301 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.364 kT | heat = -29.896 kT | DeltaE = -25.531 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.999 kT | heat = -22.678 kT | DeltaE = -18.679 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.161 kT | heat = -34.179 kT | DeltaE = -30.017 timestep = 5.000 fs | nsteps = 128 | pseudowork = 3.453 kT | heat = -33.925 kT | DeltaE = -30.471 timestep = 5.000 fs | nsteps = 256 | pseudowork = 15.771 kT | heat = -29.872 kT | DeltaE = -14.100 timestep = 5.000 fs | nsteps = 512 | pseudowork = 30.587 kT | heat = 40.150 kT | DeltaE = 70.735 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 47.724 kT | heat = -7.260 kT | DeltaE = 40.464 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 91.191 kT | heat = -106.983 kT | DeltaE = -15.791 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 180.029 kT | heat = -190.387 kT | DeltaE = -10.352 20.066 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.784 kT | heat = 22.020 kT | DeltaE = 22.805 timestep = 6.000 fs | nsteps = 2 | pseudowork = 0.227 kT | heat = -39.109 kT | DeltaE = -38.882 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.888 kT | heat = -0.485 kT | DeltaE = 2.403 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.158 kT | heat = -12.771 kT | DeltaE = -4.612 timestep = 6.000 fs | nsteps = 16 | pseudowork = 15.780 kT | heat = -26.940 kT | DeltaE = -11.160 timestep = 6.000 fs | nsteps = 32 | pseudowork = 17.432 kT | heat = -29.198 kT | DeltaE = -11.765 timestep = 6.000 fs | nsteps = 64 | pseudowork = 25.336 kT | heat = -25.887 kT | DeltaE = -0.551 timestep = 6.000 fs | nsteps = 128 | pseudowork = 21.727 kT | heat = -11.072 kT | DeltaE = 10.656 timestep = 6.000 fs | nsteps = 256 | pseudowork = 42.077 kT | heat = -53.893 kT | DeltaE = -11.814 timestep = 6.000 fs | nsteps = 512 | pseudowork = 69.858 kT | heat = -106.362 kT | DeltaE = -36.501 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 146.194 kT | heat = -163.983 kT | DeltaE = -17.786 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 298.383 kT | heat = -298.767 kT | DeltaE = -0.384 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 579.395 kT | heat = -540.071 kT | DeltaE = 39.320 20.067 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 1.901 kT | heat = -50.441 kT | DeltaE = -48.540 timestep = 7.000 fs | nsteps = 2 | pseudowork = 2.887 kT | heat = -56.032 kT | DeltaE = -53.145 timestep = 7.000 fs | nsteps = 4 | pseudowork = 5.708 kT | heat = -7.058 kT | DeltaE = -1.350 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.194 kT | heat = 52.759 kT | DeltaE = 67.953 timestep = 7.000 fs | nsteps = 16 | pseudowork = 13.012 kT | heat = 9.902 kT | DeltaE = 22.914 timestep = 7.000 fs | nsteps = 32 | pseudowork = 17.640 kT | heat = 16.087 kT | DeltaE = 33.728 timestep = 7.000 fs | nsteps = 64 | pseudowork = 44.434 kT | heat = 13.202 kT | DeltaE = 57.636 timestep = 7.000 fs | nsteps = 128 | pseudowork = 59.790 kT | heat = 58.981 kT | DeltaE = 118.771 timestep = 7.000 fs | nsteps = 256 | pseudowork = 95.903 kT | heat = -16.324 kT | DeltaE = 79.578 timestep = 7.000 fs | nsteps = 512 | pseudowork = 192.740 kT | heat = -82.840 kT | DeltaE = 109.901 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 354.663 kT | heat = -347.444 kT | DeltaE = 7.220 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 722.252 kT | heat = -681.241 kT | DeltaE = 41.013 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1488.644 kT | heat = -1436.932 kT | DeltaE = 51.710 20.434 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 6.785 kT | heat = 16.842 kT | DeltaE = 23.628 timestep = 8.000 fs | nsteps = 2 | pseudowork = 19.027 kT | heat = 54.972 kT | DeltaE = 73.998 timestep = 8.000 fs | nsteps = 4 | pseudowork = 32.792 kT | heat = 99.550 kT | DeltaE = 132.342 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.900 kT | heat = 74.513 kT | DeltaE = 105.413 timestep = 8.000 fs | nsteps = 16 | pseudowork = 48.595 kT | heat = 105.386 kT | DeltaE = 153.982 timestep = 8.000 fs | nsteps = 32 | pseudowork = 62.794 kT | heat = -10.766 kT | DeltaE = 52.028 timestep = 8.000 fs | nsteps = 64 | pseudowork = 83.611 kT | heat = -57.597 kT | DeltaE = 26.014 timestep = 8.000 fs | nsteps = 128 | pseudowork = 191.140 kT | heat = -77.414 kT | DeltaE = 113.725 timestep = 8.000 fs | nsteps = 256 | pseudowork = 316.232 kT | heat = -231.525 kT | DeltaE = 84.708 timestep = 8.000 fs | nsteps = 512 | pseudowork = 522.176 kT | heat = -455.849 kT | DeltaE = 66.326 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1078.650 kT | heat = -986.541 kT | DeltaE = 92.108 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2112.086 kT | heat = -2042.925 kT | DeltaE = 69.169 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4105.744 kT | heat = -4029.430 kT | DeltaE = 76.314 20.072 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 36.143 kT | heat = 50.596 kT | DeltaE = 86.739 timestep = 9.000 fs | nsteps = 2 | pseudowork = 34.047 kT | heat = 19.766 kT | DeltaE = 53.812 timestep = 9.000 fs | nsteps = 4 | pseudowork = 36.597 kT | heat = 32.790 kT | DeltaE = 69.387 timestep = 9.000 fs | nsteps = 8 | pseudowork = 55.999 kT | heat = 69.881 kT | DeltaE = 125.880 timestep = 9.000 fs | nsteps = 16 | pseudowork = 65.795 kT | heat = 22.839 kT | DeltaE = 88.634 timestep = 9.000 fs | nsteps = 32 | pseudowork = 122.774 kT | heat = 67.419 kT | DeltaE = 190.193 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.966 s 242.524 s elapsed this iteration GHMC sample 63 / 1000 | accepted 9907 / 10000 (99.070 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.014 kT | heat = 8.586 kT | DeltaE = 8.572 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.038 kT | heat = -2.629 kT | DeltaE = -2.668 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.091 kT | heat = -7.727 kT | DeltaE = -7.819 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.147 kT | heat = -20.805 kT | DeltaE = -20.952 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.342 kT | heat = -1.884 kT | DeltaE = -2.226 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.651 kT | heat = -45.836 kT | DeltaE = -46.487 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.586 kT | heat = -69.215 kT | DeltaE = -69.802 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.159 kT | heat = -46.030 kT | DeltaE = -46.190 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.819 kT | heat = -29.925 kT | DeltaE = -28.106 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.052 kT | heat = -47.805 kT | DeltaE = -45.750 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.167 kT | heat = -76.124 kT | DeltaE = -70.955 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.468 kT | heat = 2.656 kT | DeltaE = 14.126 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.440 kT | heat = -80.769 kT | DeltaE = -56.326 20.141 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.024 kT | heat = -5.391 kT | DeltaE = -5.415 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.043 kT | heat = -9.693 kT | DeltaE = -9.737 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.096 kT | heat = 27.920 kT | DeltaE = 27.824 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.250 kT | heat = 6.870 kT | DeltaE = 6.620 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.176 kT | heat = 27.408 kT | DeltaE = 27.231 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.013 kT | heat = 16.889 kT | DeltaE = 16.902 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.649 kT | heat = 18.827 kT | DeltaE = 19.475 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.679 kT | heat = -87.878 kT | DeltaE = -87.199 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.791 kT | heat = -29.589 kT | DeltaE = -27.799 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.476 kT | heat = -24.451 kT | DeltaE = -21.975 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.984 kT | heat = -22.826 kT | DeltaE = -19.842 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 8.603 kT | heat = 6.843 kT | DeltaE = 15.447 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 12.695 kT | heat = -76.097 kT | DeltaE = -63.399 20.168 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.005 kT | heat = 1.280 kT | DeltaE = 1.275 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.038 kT | heat = 14.818 kT | DeltaE = 14.781 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.047 kT | heat = 32.591 kT | DeltaE = 32.545 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.010 kT | heat = 8.468 kT | DeltaE = 8.459 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.348 kT | heat = 57.390 kT | DeltaE = 57.739 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.329 kT | heat = 47.998 kT | DeltaE = 48.327 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.237 kT | heat = 15.969 kT | DeltaE = 16.205 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.689 kT | heat = -31.314 kT | DeltaE = -30.624 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.670 kT | heat = -58.685 kT | DeltaE = -58.016 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.972 kT | heat = -30.832 kT | DeltaE = -29.858 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 2.132 kT | heat = -7.072 kT | DeltaE = -4.937 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.009 kT | heat = -5.858 kT | DeltaE = -6.863 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.462 kT | heat = 1.226 kT | DeltaE = -0.233 20.127 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.026 kT | heat = 18.935 kT | DeltaE = 18.961 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.004 kT | heat = 32.162 kT | DeltaE = 32.166 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.027 kT | heat = 3.636 kT | DeltaE = 3.609 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.105 kT | heat = -3.435 kT | DeltaE = -3.540 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.681 kT | heat = -53.983 kT | DeltaE = -54.665 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.550 kT | heat = -40.428 kT | DeltaE = -40.978 timestep = 2.000 fs | nsteps = 64 | pseudowork = -1.140 kT | heat = -52.411 kT | DeltaE = -53.552 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.398 kT | heat = -27.573 kT | DeltaE = -28.972 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.795 kT | heat = -1.787 kT | DeltaE = -3.582 timestep = 2.000 fs | nsteps = 512 | pseudowork = -3.791 kT | heat = -16.606 kT | DeltaE = -20.397 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.492 kT | heat = -7.925 kT | DeltaE = -11.419 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.289 kT | heat = -4.412 kT | DeltaE = -8.705 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -9.663 kT | heat = -65.290 kT | DeltaE = -74.965 20.455 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.000 kT | heat = 23.204 kT | DeltaE = 23.204 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.173 kT | heat = 36.361 kT | DeltaE = 36.188 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.191 kT | heat = -18.222 kT | DeltaE = -18.413 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.304 kT | heat = -7.569 kT | DeltaE = -7.874 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.146 kT | heat = 49.234 kT | DeltaE = 49.380 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.384 kT | heat = -7.838 kT | DeltaE = -8.223 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.696 kT | heat = -61.868 kT | DeltaE = -62.564 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.846 kT | heat = -42.237 kT | DeltaE = -43.084 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.975 kT | heat = -66.011 kT | DeltaE = -66.988 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.405 kT | heat = 10.505 kT | DeltaE = 10.907 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.639 kT | heat = 33.818 kT | DeltaE = 33.176 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.275 kT | heat = 44.315 kT | DeltaE = 42.040 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -3.961 kT | heat = -6.323 kT | DeltaE = -10.284 20.170 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.143 kT | heat = -10.104 kT | DeltaE = -9.962 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.307 kT | heat = 6.440 kT | DeltaE = 6.747 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.160 kT | heat = -19.803 kT | DeltaE = -19.963 timestep = 3.000 fs | nsteps = 8 | pseudowork = -1.054 kT | heat = -10.221 kT | DeltaE = -11.275 timestep = 3.000 fs | nsteps = 16 | pseudowork = -1.278 kT | heat = 4.627 kT | DeltaE = 3.348 timestep = 3.000 fs | nsteps = 32 | pseudowork = -1.741 kT | heat = -79.820 kT | DeltaE = -81.561 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.048 kT | heat = -51.307 kT | DeltaE = -51.258 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.681 kT | heat = -1.243 kT | DeltaE = -1.924 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.664 kT | heat = -23.459 kT | DeltaE = -22.795 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.218 kT | heat = -30.873 kT | DeltaE = -28.653 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.055 kT | heat = -95.487 kT | DeltaE = -95.539 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.744 kT | heat = -12.342 kT | DeltaE = -6.597 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 8.162 kT | heat = -36.800 kT | DeltaE = -28.633 20.119 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.694 kT | heat = -5.653 kT | DeltaE = -4.960 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.222 kT | heat = 9.996 kT | DeltaE = 10.217 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.651 kT | heat = 14.700 kT | DeltaE = 14.049 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.068 kT | heat = -23.216 kT | DeltaE = -22.148 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.527 kT | heat = -28.692 kT | DeltaE = -28.166 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.895 kT | heat = 3.481 kT | DeltaE = 4.375 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.167 kT | heat = -49.234 kT | DeltaE = -47.069 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.795 kT | heat = 51.209 kT | DeltaE = 56.004 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.045 kT | heat = -18.697 kT | DeltaE = -13.654 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.909 kT | heat = -24.517 kT | DeltaE = -14.611 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 18.783 kT | heat = -44.216 kT | DeltaE = -25.433 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 27.430 kT | heat = -79.263 kT | DeltaE = -51.829 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 39.520 kT | heat = -67.169 kT | DeltaE = -27.653 20.464 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.941 kT | heat = -11.836 kT | DeltaE = -12.777 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.410 kT | heat = 14.565 kT | DeltaE = 14.975 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.769 kT | heat = -6.215 kT | DeltaE = -2.446 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.030 kT | heat = -16.213 kT | DeltaE = -16.243 timestep = 5.000 fs | nsteps = 16 | pseudowork = -0.162 kT | heat = 12.695 kT | DeltaE = 12.533 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.436 kT | heat = 20.020 kT | DeltaE = 25.456 timestep = 5.000 fs | nsteps = 64 | pseudowork = 1.856 kT | heat = -17.940 kT | DeltaE = -16.084 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.082 kT | heat = 67.686 kT | DeltaE = 73.769 timestep = 5.000 fs | nsteps = 256 | pseudowork = 12.051 kT | heat = -49.151 kT | DeltaE = -37.099 timestep = 5.000 fs | nsteps = 512 | pseudowork = 25.669 kT | heat = -8.243 kT | DeltaE = 17.426 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 51.272 kT | heat = -47.010 kT | DeltaE = 4.259 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 78.589 kT | heat = -50.208 kT | DeltaE = 28.381 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 144.784 kT | heat = -136.949 kT | DeltaE = 7.837 20.127 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.222 kT | heat = 7.710 kT | DeltaE = 8.932 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.944 kT | heat = 33.643 kT | DeltaE = 36.587 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.205 kT | heat = 9.560 kT | DeltaE = 16.765 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.482 kT | heat = 30.976 kT | DeltaE = 34.458 timestep = 6.000 fs | nsteps = 16 | pseudowork = 7.579 kT | heat = 43.804 kT | DeltaE = 51.384 timestep = 6.000 fs | nsteps = 32 | pseudowork = 2.529 kT | heat = -7.889 kT | DeltaE = -5.360 timestep = 6.000 fs | nsteps = 64 | pseudowork = 3.347 kT | heat = -64.794 kT | DeltaE = -61.447 timestep = 6.000 fs | nsteps = 128 | pseudowork = 14.696 kT | heat = -81.822 kT | DeltaE = -67.125 timestep = 6.000 fs | nsteps = 256 | pseudowork = 23.838 kT | heat = -4.350 kT | DeltaE = 19.490 timestep = 6.000 fs | nsteps = 512 | pseudowork = 54.080 kT | heat = -110.560 kT | DeltaE = -56.480 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 133.951 kT | heat = -119.682 kT | DeltaE = 14.271 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 276.484 kT | heat = -202.783 kT | DeltaE = 73.698 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 543.780 kT | heat = -561.793 kT | DeltaE = -18.012 20.113 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.293 kT | heat = 34.132 kT | DeltaE = 42.425 timestep = 7.000 fs | nsteps = 2 | pseudowork = 10.427 kT | heat = 53.490 kT | DeltaE = 63.917 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.678 kT | heat = 49.286 kT | DeltaE = 61.964 timestep = 7.000 fs | nsteps = 8 | pseudowork = 14.192 kT | heat = 84.878 kT | DeltaE = 99.069 timestep = 7.000 fs | nsteps = 16 | pseudowork = 16.425 kT | heat = 53.768 kT | DeltaE = 70.192 timestep = 7.000 fs | nsteps = 32 | pseudowork = 16.500 kT | heat = 58.994 kT | DeltaE = 75.493 timestep = 7.000 fs | nsteps = 64 | pseudowork = 22.937 kT | heat = -39.455 kT | DeltaE = -16.519 timestep = 7.000 fs | nsteps = 128 | pseudowork = 50.797 kT | heat = 38.301 kT | DeltaE = 89.099 timestep = 7.000 fs | nsteps = 256 | pseudowork = 100.454 kT | heat = -36.629 kT | DeltaE = 63.826 timestep = 7.000 fs | nsteps = 512 | pseudowork = 181.178 kT | heat = -193.206 kT | DeltaE = -12.024 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 362.483 kT | heat = -332.734 kT | DeltaE = 29.754 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 747.975 kT | heat = -705.441 kT | DeltaE = 42.537 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1457.567 kT | heat = -1472.414 kT | DeltaE = -14.846 20.461 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 11.115 kT | heat = -49.362 kT | DeltaE = -38.247 timestep = 8.000 fs | nsteps = 2 | pseudowork = 12.837 kT | heat = -4.947 kT | DeltaE = 7.890 timestep = 8.000 fs | nsteps = 4 | pseudowork = 27.510 kT | heat = 50.475 kT | DeltaE = 77.985 timestep = 8.000 fs | nsteps = 8 | pseudowork = 37.853 kT | heat = 51.645 kT | DeltaE = 89.498 timestep = 8.000 fs | nsteps = 16 | pseudowork = 23.786 kT | heat = 15.664 kT | DeltaE = 39.449 timestep = 8.000 fs | nsteps = 32 | pseudowork = 54.357 kT | heat = 73.536 kT | DeltaE = 127.893 timestep = 8.000 fs | nsteps = 64 | pseudowork = 85.976 kT | heat = 60.611 kT | DeltaE = 146.587 timestep = 8.000 fs | nsteps = 128 | pseudowork = 140.437 kT | heat = -74.046 kT | DeltaE = 66.391 timestep = 8.000 fs | nsteps = 256 | pseudowork = 272.063 kT | heat = -179.679 kT | DeltaE = 92.384 timestep = 8.000 fs | nsteps = 512 | pseudowork = 484.495 kT | heat = -348.658 kT | DeltaE = 135.839 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 983.246 kT | heat = -819.045 kT | DeltaE = 164.203 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1945.721 kT | heat = -1922.198 kT | DeltaE = 23.525 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3968.615 kT | heat = -3942.999 kT | DeltaE = 25.621 20.152 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 18.376 kT | heat = -9.597 kT | DeltaE = 8.779 timestep = 9.000 fs | nsteps = 2 | pseudowork = 36.484 kT | heat = 52.757 kT | DeltaE = 89.241 timestep = 9.000 fs | nsteps = 4 | pseudowork = 43.571 kT | heat = 89.954 kT | DeltaE = 133.524 timestep = 9.000 fs | nsteps = 8 | pseudowork = 48.298 kT | heat = 89.330 kT | DeltaE = 137.628 timestep = 9.000 fs | nsteps = 16 | pseudowork = 70.131 kT | heat = 16.496 kT | DeltaE = 86.626 timestep = 9.000 fs | nsteps = 32 | pseudowork = 159.033 kT | heat = 14.248 kT | DeltaE = 173.282 timestep = 9.000 fs | nsteps = 64 | pseudowork = 236.642 kT | heat = -139.261 kT | DeltaE = 97.381 timestep = 9.000 fs | nsteps = 128 | pseudowork = 411.731 kT | heat = -284.429 kT | DeltaE = 127.301 timestep = 9.000 fs | nsteps = 256 | pseudowork = 816.050 kT | heat = -678.734 kT | DeltaE = 137.317 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.008 s 243.211 s elapsed this iteration GHMC sample 64 / 1000 | accepted 9891 / 10000 (98.910 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.010 kT | heat = -6.102 kT | DeltaE = -6.112 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.004 kT | heat = -3.732 kT | DeltaE = -3.736 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.039 kT | heat = -15.816 kT | DeltaE = -15.855 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.128 kT | heat = -27.249 kT | DeltaE = -27.378 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.193 kT | heat = -36.434 kT | DeltaE = -36.627 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.238 kT | heat = -46.419 kT | DeltaE = -46.656 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.181 kT | heat = 23.795 kT | DeltaE = 23.975 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.763 kT | heat = 57.268 kT | DeltaE = 59.031 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.809 kT | heat = -1.795 kT | DeltaE = 1.015 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.481 kT | heat = 34.416 kT | DeltaE = 37.896 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.923 kT | heat = -19.613 kT | DeltaE = -14.691 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.560 kT | heat = -52.704 kT | DeltaE = -41.146 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 22.827 kT | heat = -48.108 kT | DeltaE = -25.290 20.101 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.002 kT | heat = 2.482 kT | DeltaE = 2.485 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.003 kT | heat = -18.828 kT | DeltaE = -18.830 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.007 kT | heat = 7.095 kT | DeltaE = 7.088 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.128 kT | heat = 19.411 kT | DeltaE = 19.540 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.271 kT | heat = 28.927 kT | DeltaE = 29.198 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.067 kT | heat = -21.885 kT | DeltaE = -21.952 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.539 kT | heat = -21.868 kT | DeltaE = -21.329 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.770 kT | heat = 25.693 kT | DeltaE = 26.463 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.948 kT | heat = 9.407 kT | DeltaE = 11.356 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.136 kT | heat = 40.283 kT | DeltaE = 42.417 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.255 kT | heat = 70.220 kT | DeltaE = 71.470 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.123 kT | heat = 28.588 kT | DeltaE = 28.703 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -0.458 kT | heat = 66.085 kT | DeltaE = 65.615 20.410 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.026 kT | heat = -1.581 kT | DeltaE = -1.607 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.081 kT | heat = -24.798 kT | DeltaE = -24.878 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.149 kT | heat = -3.618 kT | DeltaE = -3.767 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.095 kT | heat = -18.208 kT | DeltaE = -18.303 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.165 kT | heat = -58.361 kT | DeltaE = -58.197 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.401 kT | heat = -33.250 kT | DeltaE = -32.848 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.442 kT | heat = 1.309 kT | DeltaE = 1.751 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.602 kT | heat = 32.670 kT | DeltaE = 32.068 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.373 kT | heat = -1.665 kT | DeltaE = -3.037 timestep = 1.500 fs | nsteps = 512 | pseudowork = -2.099 kT | heat = 59.902 kT | DeltaE = 57.805 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.897 kT | heat = -70.556 kT | DeltaE = -72.452 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.169 kT | heat = 38.389 kT | DeltaE = 38.562 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.648 kT | heat = -33.941 kT | DeltaE = -36.588 20.342 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.108 kT | heat = -8.417 kT | DeltaE = -8.524 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.220 kT | heat = -2.107 kT | DeltaE = -2.327 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.295 kT | heat = -6.512 kT | DeltaE = -6.807 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.300 kT | heat = 26.851 kT | DeltaE = 27.151 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.007 kT | heat = 28.903 kT | DeltaE = 28.895 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.267 kT | heat = 43.163 kT | DeltaE = 43.430 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.517 kT | heat = -1.403 kT | DeltaE = -1.921 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.180 kT | heat = -15.761 kT | DeltaE = -16.940 timestep = 2.000 fs | nsteps = 256 | pseudowork = -2.403 kT | heat = -46.788 kT | DeltaE = -49.190 timestep = 2.000 fs | nsteps = 512 | pseudowork = -3.014 kT | heat = -66.622 kT | DeltaE = -69.634 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.647 kT | heat = 29.830 kT | DeltaE = 26.185 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.421 kT | heat = -3.264 kT | DeltaE = -3.679 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.830 kT | heat = -52.775 kT | DeltaE = -54.601 20.081 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.137 kT | heat = -17.829 kT | DeltaE = -17.966 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.435 kT | heat = -41.922 kT | DeltaE = -42.356 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.433 kT | heat = -31.545 kT | DeltaE = -31.978 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.184 kT | heat = 6.671 kT | DeltaE = 6.856 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.208 kT | heat = 5.733 kT | DeltaE = 5.942 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.190 kT | heat = 17.520 kT | DeltaE = 17.330 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.214 kT | heat = -60.659 kT | DeltaE = -60.873 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.185 kT | heat = 32.165 kT | DeltaE = 31.980 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.396 kT | heat = 67.634 kT | DeltaE = 68.030 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.355 kT | heat = 127.857 kT | DeltaE = 128.213 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.357 kT | heat = 29.421 kT | DeltaE = 28.068 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.153 kT | heat = 82.996 kT | DeltaE = 83.155 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.996 kT | heat = -57.138 kT | DeltaE = -58.127 20.076 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.332 kT | heat = -26.497 kT | DeltaE = -26.828 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.185 kT | heat = -22.400 kT | DeltaE = -22.586 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.354 kT | heat = -14.116 kT | DeltaE = -14.470 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.338 kT | heat = -16.962 kT | DeltaE = -17.299 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.492 kT | heat = -0.750 kT | DeltaE = -0.258 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.076 kT | heat = 28.922 kT | DeltaE = 29.998 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.395 kT | heat = 40.736 kT | DeltaE = 41.130 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.142 kT | heat = 28.611 kT | DeltaE = 28.754 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.909 kT | heat = 3.949 kT | DeltaE = 3.042 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.455 kT | heat = -31.714 kT | DeltaE = -30.258 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.407 kT | heat = 10.673 kT | DeltaE = 12.078 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.183 kT | heat = 11.462 kT | DeltaE = 16.640 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 13.398 kT | heat = 69.468 kT | DeltaE = 82.859 20.498 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.674 kT | heat = -22.373 kT | DeltaE = -23.046 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.705 kT | heat = -28.635 kT | DeltaE = -29.340 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.833 kT | heat = -38.826 kT | DeltaE = -37.991 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.261 kT | heat = 12.513 kT | DeltaE = 14.774 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.774 kT | heat = 45.327 kT | DeltaE = 47.103 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.485 kT | heat = 10.567 kT | DeltaE = 13.053 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.746 kT | heat = -13.575 kT | DeltaE = -8.828 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.728 kT | heat = 46.520 kT | DeltaE = 51.249 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.463 kT | heat = 8.963 kT | DeltaE = 13.425 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.652 kT | heat = 30.275 kT | DeltaE = 35.929 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 8.998 kT | heat = 28.412 kT | DeltaE = 37.411 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 15.204 kT | heat = -0.371 kT | DeltaE = 14.834 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 38.615 kT | heat = -35.296 kT | DeltaE = 3.324 20.075 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.064 kT | heat = -4.293 kT | DeltaE = -4.228 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.478 kT | heat = -2.785 kT | DeltaE = -1.307 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.206 kT | heat = 10.027 kT | DeltaE = 12.233 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.572 kT | heat = -53.734 kT | DeltaE = -52.162 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.792 kT | heat = -44.882 kT | DeltaE = -42.090 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.206 kT | heat = -18.683 kT | DeltaE = -13.477 timestep = 5.000 fs | nsteps = 64 | pseudowork = 9.312 kT | heat = 69.986 kT | DeltaE = 79.297 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.001 kT | heat = 99.851 kT | DeltaE = 110.850 timestep = 5.000 fs | nsteps = 256 | pseudowork = 9.129 kT | heat = 24.876 kT | DeltaE = 34.004 timestep = 5.000 fs | nsteps = 512 | pseudowork = 28.083 kT | heat = -34.399 kT | DeltaE = -6.315 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 47.392 kT | heat = -39.188 kT | DeltaE = 8.203 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 88.828 kT | heat = -76.907 kT | DeltaE = 11.918 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 181.236 kT | heat = -153.774 kT | DeltaE = 27.459 20.071 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.467 kT | heat = -50.079 kT | DeltaE = -49.611 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.038 kT | heat = -33.899 kT | DeltaE = -31.861 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.848 kT | heat = 9.865 kT | DeltaE = 15.713 timestep = 6.000 fs | nsteps = 8 | pseudowork = 11.068 kT | heat = 53.791 kT | DeltaE = 64.860 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.005 kT | heat = 41.478 kT | DeltaE = 51.482 timestep = 6.000 fs | nsteps = 32 | pseudowork = 17.580 kT | heat = 23.180 kT | DeltaE = 40.759 timestep = 6.000 fs | nsteps = 64 | pseudowork = 18.079 kT | heat = 23.202 kT | DeltaE = 41.280 timestep = 6.000 fs | nsteps = 128 | pseudowork = 35.545 kT | heat = -75.773 kT | DeltaE = -40.229 timestep = 6.000 fs | nsteps = 256 | pseudowork = 37.534 kT | heat = 23.041 kT | DeltaE = 60.574 timestep = 6.000 fs | nsteps = 512 | pseudowork = 87.507 kT | heat = -124.621 kT | DeltaE = -37.113 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 148.381 kT | heat = -76.752 kT | DeltaE = 71.630 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 258.304 kT | heat = -203.808 kT | DeltaE = 54.498 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 497.074 kT | heat = -442.572 kT | DeltaE = 54.503 20.444 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.354 kT | heat = -25.812 kT | DeltaE = -17.458 timestep = 7.000 fs | nsteps = 2 | pseudowork = 16.212 kT | heat = -7.613 kT | DeltaE = 8.599 timestep = 7.000 fs | nsteps = 4 | pseudowork = 17.315 kT | heat = 22.347 kT | DeltaE = 39.662 timestep = 7.000 fs | nsteps = 8 | pseudowork = 9.837 kT | heat = 24.630 kT | DeltaE = 34.468 timestep = 7.000 fs | nsteps = 16 | pseudowork = 21.322 kT | heat = 57.630 kT | DeltaE = 78.952 timestep = 7.000 fs | nsteps = 32 | pseudowork = 29.351 kT | heat = -5.515 kT | DeltaE = 23.837 timestep = 7.000 fs | nsteps = 64 | pseudowork = 38.310 kT | heat = 104.276 kT | DeltaE = 142.586 timestep = 7.000 fs | nsteps = 128 | pseudowork = 52.137 kT | heat = 38.956 kT | DeltaE = 91.093 timestep = 7.000 fs | nsteps = 256 | pseudowork = 97.354 kT | heat = -26.974 kT | DeltaE = 70.380 timestep = 7.000 fs | nsteps = 512 | pseudowork = 222.368 kT | heat = -120.933 kT | DeltaE = 101.437 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 412.422 kT | heat = -224.196 kT | DeltaE = 188.226 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 789.488 kT | heat = -793.943 kT | DeltaE = -4.453 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1522.237 kT | heat = -1358.595 kT | DeltaE = 163.644 20.066 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 13.653 kT | heat = -10.894 kT | DeltaE = 2.760 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.272 kT | heat = -26.373 kT | DeltaE = -6.100 timestep = 8.000 fs | nsteps = 4 | pseudowork = 30.180 kT | heat = 72.475 kT | DeltaE = 102.655 timestep = 8.000 fs | nsteps = 8 | pseudowork = 37.583 kT | heat = 153.307 kT | DeltaE = 190.890 timestep = 8.000 fs | nsteps = 16 | pseudowork = 53.648 kT | heat = 49.787 kT | DeltaE = 103.435 timestep = 8.000 fs | nsteps = 32 | pseudowork = 51.268 kT | heat = 70.234 kT | DeltaE = 121.502 timestep = 8.000 fs | nsteps = 64 | pseudowork = 83.076 kT | heat = 29.542 kT | DeltaE = 112.618 timestep = 8.000 fs | nsteps = 128 | pseudowork = 150.161 kT | heat = -32.539 kT | DeltaE = 117.623 timestep = 8.000 fs | nsteps = 256 | pseudowork = 286.974 kT | heat = -179.866 kT | DeltaE = 107.110 timestep = 8.000 fs | nsteps = 512 | pseudowork = 572.937 kT | heat = -419.179 kT | DeltaE = 153.760 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1102.569 kT | heat = -1018.480 kT | DeltaE = 84.096 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2054.199 kT | heat = -1909.614 kT | DeltaE = 144.591 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4008.285 kT | heat = -3874.218 kT | DeltaE = 134.078 20.075 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 28.791 kT | heat = 35.428 kT | DeltaE = 64.219 timestep = 9.000 fs | nsteps = 2 | pseudowork = 46.030 kT | heat = 18.953 kT | DeltaE = 64.983 timestep = 9.000 fs | nsteps = 4 | pseudowork = 50.922 kT | heat = 29.389 kT | DeltaE = 80.312 timestep = 9.000 fs | nsteps = 8 | pseudowork = 87.162 kT | heat = 135.773 kT | DeltaE = 222.936 timestep = 9.000 fs | nsteps = 16 | pseudowork = 83.348 kT | heat = 73.592 kT | DeltaE = 156.940 timestep = 9.000 fs | nsteps = 32 | pseudowork = 145.514 kT | heat = 12.187 kT | DeltaE = 157.702 timestep = 9.000 fs | nsteps = 64 | pseudowork = 237.146 kT | heat = -130.150 kT | DeltaE = 106.997 timestep = 9.000 fs | nsteps = 128 | pseudowork = 428.388 kT | heat = -214.688 kT | DeltaE = 213.700 timestep = 9.000 fs | nsteps = 256 | pseudowork = 795.498 kT | heat = -584.673 kT | DeltaE = 210.826 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1566.022 kT | heat = -1415.304 kT | DeltaE = 150.721 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.456 s 242.956 s elapsed this iteration GHMC sample 65 / 1000 | accepted 9891 / 10000 (98.910 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.031 kT | heat = 18.656 kT | DeltaE = 18.686 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.042 kT | heat = 4.162 kT | DeltaE = 4.204 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.084 kT | heat = 8.198 kT | DeltaE = 8.283 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.140 kT | heat = 19.204 kT | DeltaE = 19.344 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.340 kT | heat = 28.396 kT | DeltaE = 28.737 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.821 kT | heat = 20.672 kT | DeltaE = 21.494 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.247 kT | heat = 16.034 kT | DeltaE = 17.281 timestep = 0.500 fs | nsteps = 128 | pseudowork = 2.185 kT | heat = -14.978 kT | DeltaE = -12.793 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.256 kT | heat = -62.212 kT | DeltaE = -59.954 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.022 kT | heat = -41.666 kT | DeltaE = -38.644 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.227 kT | heat = 15.321 kT | DeltaE = 23.547 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.396 kT | heat = 38.048 kT | DeltaE = 53.442 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.232 kT | heat = 8.672 kT | DeltaE = 32.895 20.070 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.051 kT | heat = -1.068 kT | DeltaE = -1.016 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.098 kT | heat = 12.554 kT | DeltaE = 12.652 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.155 kT | heat = 36.442 kT | DeltaE = 36.598 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.112 kT | heat = 49.175 kT | DeltaE = 49.288 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.154 kT | heat = -3.650 kT | DeltaE = -3.495 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.205 kT | heat = 13.337 kT | DeltaE = 13.543 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.364 kT | heat = 25.802 kT | DeltaE = 26.167 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.666 kT | heat = -74.394 kT | DeltaE = -73.726 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.843 kT | heat = -36.792 kT | DeltaE = -34.947 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.156 kT | heat = 13.100 kT | DeltaE = 14.257 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.984 kT | heat = -37.155 kT | DeltaE = -35.170 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.394 kT | heat = 22.584 kT | DeltaE = 22.192 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 0.939 kT | heat = -22.361 kT | DeltaE = -21.425 20.074 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.057 kT | heat = -0.063 kT | DeltaE = -0.005 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.080 kT | heat = -13.504 kT | DeltaE = -13.423 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.245 kT | heat = 27.597 kT | DeltaE = 27.841 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.271 kT | heat = -14.683 kT | DeltaE = -14.412 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.393 kT | heat = -35.564 kT | DeltaE = -35.171 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.739 kT | heat = 0.164 kT | DeltaE = 0.903 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.730 kT | heat = -25.453 kT | DeltaE = -24.723 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.699 kT | heat = -39.505 kT | DeltaE = -37.806 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.991 kT | heat = -17.957 kT | DeltaE = -16.966 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.134 kT | heat = 14.473 kT | DeltaE = 15.606 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.463 kT | heat = -24.368 kT | DeltaE = -24.834 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.476 kT | heat = 23.176 kT | DeltaE = 20.698 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -4.334 kT | heat = 14.477 kT | DeltaE = 10.142 21.353 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.063 kT | heat = 19.970 kT | DeltaE = 20.033 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.040 kT | heat = 15.985 kT | DeltaE = 16.026 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.349 kT | heat = 15.990 kT | DeltaE = 15.641 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.384 kT | heat = 21.343 kT | DeltaE = 20.959 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.784 kT | heat = -71.787 kT | DeltaE = -72.571 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.727 kT | heat = -74.803 kT | DeltaE = -75.531 timestep = 2.000 fs | nsteps = 64 | pseudowork = -1.638 kT | heat = -48.695 kT | DeltaE = -50.332 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.688 kT | heat = 1.396 kT | DeltaE = -0.293 timestep = 2.000 fs | nsteps = 256 | pseudowork = -2.360 kT | heat = 66.802 kT | DeltaE = 64.441 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.624 kT | heat = -46.745 kT | DeltaE = -49.370 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.055 kT | heat = -3.062 kT | DeltaE = -4.117 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.555 kT | heat = -78.851 kT | DeltaE = -80.408 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 0.466 kT | heat = -86.363 kT | DeltaE = -85.906 20.078 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.027 kT | heat = 44.413 kT | DeltaE = 44.441 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.036 kT | heat = 33.372 kT | DeltaE = 33.337 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.275 kT | heat = 7.031 kT | DeltaE = 6.756 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.416 kT | heat = -24.977 kT | DeltaE = -25.392 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.311 kT | heat = -22.843 kT | DeltaE = -23.154 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.835 kT | heat = 7.816 kT | DeltaE = 6.981 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.217 kT | heat = -36.888 kT | DeltaE = -38.105 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.532 kT | heat = -7.404 kT | DeltaE = -8.937 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.310 kT | heat = -18.243 kT | DeltaE = -19.553 timestep = 2.500 fs | nsteps = 512 | pseudowork = -3.341 kT | heat = -34.450 kT | DeltaE = -37.787 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -5.013 kT | heat = 17.580 kT | DeltaE = 12.568 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -8.783 kT | heat = -22.947 kT | DeltaE = -31.729 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -12.458 kT | heat = 20.098 kT | DeltaE = 7.640 20.085 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.069 kT | heat = 1.715 kT | DeltaE = 1.784 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.069 kT | heat = 25.346 kT | DeltaE = 25.278 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.618 kT | heat = -8.236 kT | DeltaE = -8.854 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.603 kT | heat = 19.610 kT | DeltaE = 19.008 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.107 kT | heat = -24.800 kT | DeltaE = -24.693 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.455 kT | heat = -28.497 kT | DeltaE = -28.952 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.573 kT | heat = -6.914 kT | DeltaE = -5.341 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.007 kT | heat = 5.263 kT | DeltaE = 6.270 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.930 kT | heat = -60.915 kT | DeltaE = -57.984 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.029 kT | heat = -9.467 kT | DeltaE = -9.495 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.059 kT | heat = -67.316 kT | DeltaE = -65.253 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.767 kT | heat = 41.719 kT | DeltaE = 46.490 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 7.629 kT | heat = -29.744 kT | DeltaE = -22.116 20.451 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.334 kT | heat = 9.971 kT | DeltaE = 9.637 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.814 kT | heat = 41.500 kT | DeltaE = 40.686 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.537 kT | heat = -4.735 kT | DeltaE = -6.271 timestep = 4.000 fs | nsteps = 8 | pseudowork = -2.570 kT | heat = -40.536 kT | DeltaE = -43.106 timestep = 4.000 fs | nsteps = 16 | pseudowork = -1.522 kT | heat = 31.029 kT | DeltaE = 29.508 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.271 kT | heat = 46.186 kT | DeltaE = 45.915 timestep = 4.000 fs | nsteps = 64 | pseudowork = -1.691 kT | heat = -12.472 kT | DeltaE = -14.161 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.796 kT | heat = 23.152 kT | DeltaE = 24.948 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.273 kT | heat = 122.496 kT | DeltaE = 125.770 timestep = 4.000 fs | nsteps = 512 | pseudowork = 1.610 kT | heat = -37.984 kT | DeltaE = -36.372 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 4.612 kT | heat = -31.853 kT | DeltaE = -27.238 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 20.706 kT | heat = -1.621 kT | DeltaE = 19.089 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 44.060 kT | heat = 59.867 kT | DeltaE = 103.929 20.085 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.214 kT | heat = -17.572 kT | DeltaE = -17.357 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.853 kT | heat = 55.081 kT | DeltaE = 56.935 timestep = 5.000 fs | nsteps = 4 | pseudowork = -1.439 kT | heat = 70.666 kT | DeltaE = 69.227 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.108 kT | heat = 13.059 kT | DeltaE = 12.951 timestep = 5.000 fs | nsteps = 16 | pseudowork = -0.342 kT | heat = -23.397 kT | DeltaE = -23.739 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.520 kT | heat = 56.608 kT | DeltaE = 60.129 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.857 kT | heat = 26.792 kT | DeltaE = 30.651 timestep = 5.000 fs | nsteps = 128 | pseudowork = 1.640 kT | heat = -25.644 kT | DeltaE = -24.001 timestep = 5.000 fs | nsteps = 256 | pseudowork = 5.411 kT | heat = -75.989 kT | DeltaE = -70.575 timestep = 5.000 fs | nsteps = 512 | pseudowork = 25.107 kT | heat = -2.100 kT | DeltaE = 23.013 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 45.859 kT | heat = -30.931 kT | DeltaE = 14.932 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 101.571 kT | heat = -38.119 kT | DeltaE = 63.454 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 194.159 kT | heat = -156.622 kT | DeltaE = 37.542 20.092 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.108 kT | heat = 11.871 kT | DeltaE = 14.980 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.127 kT | heat = 15.964 kT | DeltaE = 18.093 timestep = 6.000 fs | nsteps = 4 | pseudowork = 1.279 kT | heat = 21.932 kT | DeltaE = 23.211 timestep = 6.000 fs | nsteps = 8 | pseudowork = 4.429 kT | heat = 25.729 kT | DeltaE = 30.159 timestep = 6.000 fs | nsteps = 16 | pseudowork = 4.341 kT | heat = -46.301 kT | DeltaE = -41.959 timestep = 6.000 fs | nsteps = 32 | pseudowork = 4.135 kT | heat = -23.406 kT | DeltaE = -19.271 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.746 kT | heat = 47.633 kT | DeltaE = 65.379 timestep = 6.000 fs | nsteps = 128 | pseudowork = 18.350 kT | heat = -54.783 kT | DeltaE = -36.431 timestep = 6.000 fs | nsteps = 256 | pseudowork = 45.266 kT | heat = 52.994 kT | DeltaE = 98.260 timestep = 6.000 fs | nsteps = 512 | pseudowork = 84.464 kT | heat = -29.544 kT | DeltaE = 54.922 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 148.631 kT | heat = -60.029 kT | DeltaE = 88.602 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 337.853 kT | heat = -211.100 kT | DeltaE = 126.759 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 624.351 kT | heat = -579.462 kT | DeltaE = 44.891 20.442 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 2.507 kT | heat = 9.479 kT | DeltaE = 11.987 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.962 kT | heat = 16.407 kT | DeltaE = 25.370 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.186 kT | heat = 52.529 kT | DeltaE = 60.715 timestep = 7.000 fs | nsteps = 8 | pseudowork = 22.850 kT | heat = 84.406 kT | DeltaE = 107.256 timestep = 7.000 fs | nsteps = 16 | pseudowork = 27.590 kT | heat = 85.913 kT | DeltaE = 113.504 timestep = 7.000 fs | nsteps = 32 | pseudowork = 19.485 kT | heat = 5.523 kT | DeltaE = 25.009 timestep = 7.000 fs | nsteps = 64 | pseudowork = 23.873 kT | heat = 7.822 kT | DeltaE = 31.697 timestep = 7.000 fs | nsteps = 128 | pseudowork = 56.036 kT | heat = -20.593 kT | DeltaE = 35.445 timestep = 7.000 fs | nsteps = 256 | pseudowork = 108.918 kT | heat = -32.195 kT | DeltaE = 76.726 timestep = 7.000 fs | nsteps = 512 | pseudowork = 210.030 kT | heat = -119.681 kT | DeltaE = 90.351 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 401.313 kT | heat = -334.460 kT | DeltaE = 66.857 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 757.004 kT | heat = -703.839 kT | DeltaE = 53.168 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1546.141 kT | heat = -1457.372 kT | DeltaE = 88.776 20.089 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 12.377 kT | heat = 64.100 kT | DeltaE = 76.478 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.998 kT | heat = 80.667 kT | DeltaE = 101.666 timestep = 8.000 fs | nsteps = 4 | pseudowork = 22.071 kT | heat = 48.916 kT | DeltaE = 70.987 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.515 kT | heat = 22.928 kT | DeltaE = 53.444 timestep = 8.000 fs | nsteps = 16 | pseudowork = 50.416 kT | heat = 54.332 kT | DeltaE = 104.749 timestep = 8.000 fs | nsteps = 32 | pseudowork = 70.573 kT | heat = 6.115 kT | DeltaE = 76.689 timestep = 8.000 fs | nsteps = 64 | pseudowork = 104.871 kT | heat = -61.404 kT | DeltaE = 43.468 timestep = 8.000 fs | nsteps = 128 | pseudowork = 160.574 kT | heat = -37.058 kT | DeltaE = 123.516 timestep = 8.000 fs | nsteps = 256 | pseudowork = 280.757 kT | heat = -198.471 kT | DeltaE = 82.286 timestep = 8.000 fs | nsteps = 512 | pseudowork = 478.976 kT | heat = -371.644 kT | DeltaE = 107.333 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1008.746 kT | heat = -848.142 kT | DeltaE = 160.603 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2015.761 kT | heat = -1921.170 kT | DeltaE = 94.592 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4031.944 kT | heat = -3922.198 kT | DeltaE = 109.748 20.091 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 24.185 kT | heat = 3.351 kT | DeltaE = 27.536 timestep = 9.000 fs | nsteps = 2 | pseudowork = 29.366 kT | heat = 29.003 kT | DeltaE = 58.369 timestep = 9.000 fs | nsteps = 4 | pseudowork = 36.386 kT | heat = 37.665 kT | DeltaE = 74.051 timestep = 9.000 fs | nsteps = 8 | pseudowork = 56.621 kT | heat = 35.153 kT | DeltaE = 91.774 timestep = 9.000 fs | nsteps = 16 | pseudowork = 89.759 kT | heat = 54.620 kT | DeltaE = 144.379 timestep = 9.000 fs | nsteps = 32 | pseudowork = 158.968 kT | heat = -51.854 kT | DeltaE = 107.115 timestep = 9.000 fs | nsteps = 64 | pseudowork = 231.165 kT | heat = -61.956 kT | DeltaE = 169.209 timestep = 9.000 fs | nsteps = 128 | pseudowork = 404.172 kT | heat = -276.029 kT | DeltaE = 128.143 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.380 s 243.538 s elapsed this iteration GHMC sample 66 / 1000 | accepted 9881 / 10000 (98.810 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.032 kT | heat = -6.331 kT | DeltaE = -6.363 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.035 kT | heat = 5.400 kT | DeltaE = 5.365 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.031 kT | heat = 15.576 kT | DeltaE = 15.546 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.052 kT | heat = 37.791 kT | DeltaE = 37.739 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.020 kT | heat = 41.454 kT | DeltaE = 41.434 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.098 kT | heat = 19.451 kT | DeltaE = 19.352 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.234 kT | heat = 31.766 kT | DeltaE = 31.999 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.367 kT | heat = 114.595 kT | DeltaE = 114.963 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.180 kT | heat = 29.384 kT | DeltaE = 30.565 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.502 kT | heat = 151.095 kT | DeltaE = 152.598 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.460 kT | heat = 83.436 kT | DeltaE = 87.894 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.499 kT | heat = 108.313 kT | DeltaE = 118.806 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 20.273 kT | heat = 126.564 kT | DeltaE = 146.821 20.118 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.034 kT | heat = 5.953 kT | DeltaE = 5.919 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.014 kT | heat = 1.752 kT | DeltaE = 1.738 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.028 kT | heat = -23.094 kT | DeltaE = -23.066 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.081 kT | heat = -9.315 kT | DeltaE = -9.234 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.231 kT | heat = -1.600 kT | DeltaE = -1.368 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.034 kT | heat = 33.940 kT | DeltaE = 33.905 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.688 kT | heat = 20.806 kT | DeltaE = 21.494 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.612 kT | heat = 37.162 kT | DeltaE = 38.775 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.170 kT | heat = 6.491 kT | DeltaE = 7.661 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.438 kT | heat = 37.582 kT | DeltaE = 40.018 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.937 kT | heat = 41.597 kT | DeltaE = 42.530 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 4.289 kT | heat = -29.882 kT | DeltaE = -25.597 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.607 kT | heat = 35.705 kT | DeltaE = 40.311 20.067 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.066 kT | heat = -18.957 kT | DeltaE = -19.022 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.121 kT | heat = 1.563 kT | DeltaE = 1.442 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.228 kT | heat = -25.588 kT | DeltaE = -25.817 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.276 kT | heat = -4.884 kT | DeltaE = -5.161 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.105 kT | heat = 32.871 kT | DeltaE = 32.765 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.062 kT | heat = 63.065 kT | DeltaE = 63.003 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.088 kT | heat = 30.228 kT | DeltaE = 30.316 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.333 kT | heat = 19.102 kT | DeltaE = 18.769 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.624 kT | heat = 3.574 kT | DeltaE = 2.951 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.113 kT | heat = 109.807 kT | DeltaE = 109.922 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.294 kT | heat = 68.611 kT | DeltaE = 69.905 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.914 kT | heat = 46.828 kT | DeltaE = 44.915 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.322 kT | heat = 11.823 kT | DeltaE = 8.508 20.430 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.140 kT | heat = -32.331 kT | DeltaE = -32.470 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.270 kT | heat = -45.700 kT | DeltaE = -45.969 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.380 kT | heat = -31.170 kT | DeltaE = -31.550 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.168 kT | heat = -12.776 kT | DeltaE = -12.944 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.014 kT | heat = -7.512 kT | DeltaE = -7.498 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.416 kT | heat = 77.381 kT | DeltaE = 77.796 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.371 kT | heat = 43.660 kT | DeltaE = 44.032 timestep = 2.000 fs | nsteps = 128 | pseudowork = 1.444 kT | heat = 124.581 kT | DeltaE = 126.025 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.843 kT | heat = 86.912 kT | DeltaE = 88.754 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.680 kT | heat = 64.608 kT | DeltaE = 66.290 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 3.425 kT | heat = 73.636 kT | DeltaE = 77.063 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 4.249 kT | heat = 62.877 kT | DeltaE = 67.128 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 3.035 kT | heat = 113.396 kT | DeltaE = 116.429 20.097 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.127 kT | heat = -3.848 kT | DeltaE = -3.975 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.452 kT | heat = 6.621 kT | DeltaE = 6.169 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.496 kT | heat = 43.722 kT | DeltaE = 43.226 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.202 kT | heat = 23.910 kT | DeltaE = 24.112 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.023 kT | heat = 24.179 kT | DeltaE = 24.202 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.028 kT | heat = 103.338 kT | DeltaE = 104.366 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.694 kT | heat = 72.063 kT | DeltaE = 72.757 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.436 kT | heat = 27.228 kT | DeltaE = 26.792 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.012 kT | heat = 74.660 kT | DeltaE = 74.651 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.328 kT | heat = 37.626 kT | DeltaE = 36.298 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.443 kT | heat = 63.328 kT | DeltaE = 61.886 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.789 kT | heat = 21.761 kT | DeltaE = 23.550 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 4.075 kT | heat = 125.329 kT | DeltaE = 129.405 20.064 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.381 kT | heat = 7.678 kT | DeltaE = 7.296 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.473 kT | heat = 13.937 kT | DeltaE = 13.464 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.269 kT | heat = 15.935 kT | DeltaE = 16.205 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.070 kT | heat = 16.038 kT | DeltaE = 16.108 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.686 kT | heat = 38.265 kT | DeltaE = 38.952 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.206 kT | heat = 80.339 kT | DeltaE = 81.546 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.594 kT | heat = 74.619 kT | DeltaE = 76.213 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.969 kT | heat = 45.048 kT | DeltaE = 47.017 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.570 kT | heat = 92.908 kT | DeltaE = 96.474 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.746 kT | heat = 36.887 kT | DeltaE = 40.630 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 5.511 kT | heat = 61.059 kT | DeltaE = 66.568 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 8.088 kT | heat = 113.927 kT | DeltaE = 122.009 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 10.922 kT | heat = 56.871 kT | DeltaE = 67.791 20.507 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -1.093 kT | heat = -11.152 kT | DeltaE = -12.245 timestep = 4.000 fs | nsteps = 2 | pseudowork = -1.115 kT | heat = -7.870 kT | DeltaE = -8.985 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.143 kT | heat = 8.977 kT | DeltaE = 9.121 timestep = 4.000 fs | nsteps = 8 | pseudowork = -0.702 kT | heat = 29.317 kT | DeltaE = 28.614 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.725 kT | heat = 71.174 kT | DeltaE = 72.900 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.060 kT | heat = 16.604 kT | DeltaE = 16.664 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.713 kT | heat = 115.457 kT | DeltaE = 116.170 timestep = 4.000 fs | nsteps = 128 | pseudowork = -1.687 kT | heat = 33.348 kT | DeltaE = 31.662 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.838 kT | heat = 92.822 kT | DeltaE = 94.663 timestep = 4.000 fs | nsteps = 512 | pseudowork = 3.166 kT | heat = 12.688 kT | DeltaE = 15.859 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 9.559 kT | heat = 6.202 kT | DeltaE = 15.768 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 24.377 kT | heat = 4.123 kT | DeltaE = 28.506 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 53.674 kT | heat = 18.323 kT | DeltaE = 72.000 20.123 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -1.176 kT | heat = -15.739 kT | DeltaE = -16.915 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.922 kT | heat = -24.273 kT | DeltaE = -23.352 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.078 kT | heat = 13.118 kT | DeltaE = 14.196 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.109 kT | heat = 38.749 kT | DeltaE = 43.858 timestep = 5.000 fs | nsteps = 16 | pseudowork = 6.643 kT | heat = 79.049 kT | DeltaE = 85.693 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.829 kT | heat = 78.419 kT | DeltaE = 83.250 timestep = 5.000 fs | nsteps = 64 | pseudowork = 10.612 kT | heat = 59.216 kT | DeltaE = 69.830 timestep = 5.000 fs | nsteps = 128 | pseudowork = 19.100 kT | heat = -23.340 kT | DeltaE = -4.238 timestep = 5.000 fs | nsteps = 256 | pseudowork = 17.001 kT | heat = 65.119 kT | DeltaE = 82.120 timestep = 5.000 fs | nsteps = 512 | pseudowork = 26.438 kT | heat = -1.592 kT | DeltaE = 24.845 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 56.781 kT | heat = -23.594 kT | DeltaE = 33.188 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 97.474 kT | heat = -51.442 kT | DeltaE = 46.030 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 200.083 kT | heat = -102.483 kT | DeltaE = 97.598 20.079 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.008 kT | heat = 36.914 kT | DeltaE = 36.922 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.948 kT | heat = 19.832 kT | DeltaE = 24.780 timestep = 6.000 fs | nsteps = 4 | pseudowork = 8.234 kT | heat = 70.380 kT | DeltaE = 78.614 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.695 kT | heat = 38.422 kT | DeltaE = 44.117 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.760 kT | heat = 70.945 kT | DeltaE = 79.705 timestep = 6.000 fs | nsteps = 32 | pseudowork = 15.489 kT | heat = 105.382 kT | DeltaE = 120.871 timestep = 6.000 fs | nsteps = 64 | pseudowork = 12.801 kT | heat = -4.259 kT | DeltaE = 8.543 timestep = 6.000 fs | nsteps = 128 | pseudowork = 23.431 kT | heat = -10.869 kT | DeltaE = 12.561 timestep = 6.000 fs | nsteps = 256 | pseudowork = 50.696 kT | heat = 25.448 kT | DeltaE = 76.145 timestep = 6.000 fs | nsteps = 512 | pseudowork = 94.638 kT | heat = 146.594 kT | DeltaE = 241.229 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 162.801 kT | heat = -148.536 kT | DeltaE = 14.262 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 310.340 kT | heat = -243.165 kT | DeltaE = 67.173 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 590.636 kT | heat = -449.707 kT | DeltaE = 140.928 20.460 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.401 kT | heat = 65.018 kT | DeltaE = 73.419 timestep = 7.000 fs | nsteps = 2 | pseudowork = 11.817 kT | heat = 90.461 kT | DeltaE = 102.278 timestep = 7.000 fs | nsteps = 4 | pseudowork = 16.179 kT | heat = 105.804 kT | DeltaE = 121.982 timestep = 7.000 fs | nsteps = 8 | pseudowork = 18.007 kT | heat = 174.354 kT | DeltaE = 192.361 timestep = 7.000 fs | nsteps = 16 | pseudowork = 17.482 kT | heat = 75.219 kT | DeltaE = 92.700 timestep = 7.000 fs | nsteps = 32 | pseudowork = 30.165 kT | heat = 120.425 kT | DeltaE = 150.590 timestep = 7.000 fs | nsteps = 64 | pseudowork = 32.662 kT | heat = 45.765 kT | DeltaE = 78.426 timestep = 7.000 fs | nsteps = 128 | pseudowork = 60.307 kT | heat = 90.988 kT | DeltaE = 151.293 timestep = 7.000 fs | nsteps = 256 | pseudowork = 92.664 kT | heat = -33.082 kT | DeltaE = 59.580 timestep = 7.000 fs | nsteps = 512 | pseudowork = 199.668 kT | heat = 5.923 kT | DeltaE = 205.589 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 420.436 kT | heat = -304.253 kT | DeltaE = 116.182 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 799.956 kT | heat = -646.824 kT | DeltaE = 153.134 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1477.085 kT | heat = -1301.845 kT | DeltaE = 175.246 20.091 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 17.959 kT | heat = 35.736 kT | DeltaE = 53.694 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.626 kT | heat = 17.118 kT | DeltaE = 33.743 timestep = 8.000 fs | nsteps = 4 | pseudowork = 25.088 kT | heat = 29.166 kT | DeltaE = 54.254 timestep = 8.000 fs | nsteps = 8 | pseudowork = 23.972 kT | heat = 48.236 kT | DeltaE = 72.208 timestep = 8.000 fs | nsteps = 16 | pseudowork = 39.426 kT | heat = 44.046 kT | DeltaE = 83.472 timestep = 8.000 fs | nsteps = 32 | pseudowork = 56.056 kT | heat = 63.764 kT | DeltaE = 119.821 timestep = 8.000 fs | nsteps = 64 | pseudowork = 98.672 kT | heat = 74.752 kT | DeltaE = 173.424 timestep = 8.000 fs | nsteps = 128 | pseudowork = 140.290 kT | heat = 31.463 kT | DeltaE = 171.753 timestep = 8.000 fs | nsteps = 256 | pseudowork = 298.160 kT | heat = -129.548 kT | DeltaE = 168.612 timestep = 8.000 fs | nsteps = 512 | pseudowork = 509.657 kT | heat = -233.060 kT | DeltaE = 276.596 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1002.420 kT | heat = -773.140 kT | DeltaE = 229.277 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2001.498 kT | heat = -1789.915 kT | DeltaE = 211.585 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3920.321 kT | heat = -3698.657 kT | DeltaE = 221.666 20.063 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 38.166 kT | heat = 31.544 kT | DeltaE = 69.710 timestep = 9.000 fs | nsteps = 2 | pseudowork = 32.900 kT | heat = 50.783 kT | DeltaE = 83.683 timestep = 9.000 fs | nsteps = 4 | pseudowork = 62.825 kT | heat = 104.587 kT | DeltaE = 167.412 timestep = 9.000 fs | nsteps = 8 | pseudowork = 39.714 kT | heat = 112.232 kT | DeltaE = 151.945 timestep = 9.000 fs | nsteps = 16 | pseudowork = 90.041 kT | heat = 156.780 kT | DeltaE = 246.821 timestep = 9.000 fs | nsteps = 32 | pseudowork = 123.695 kT | heat = 51.351 kT | DeltaE = 175.046 timestep = 9.000 fs | nsteps = 64 | pseudowork = 257.199 kT | heat = -30.905 kT | DeltaE = 226.293 timestep = 9.000 fs | nsteps = 128 | pseudowork = 415.572 kT | heat = -229.536 kT | DeltaE = 186.036 timestep = 9.000 fs | nsteps = 256 | pseudowork = 804.592 kT | heat = -594.275 kT | DeltaE = 210.314 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.423 s 242.775 s elapsed this iteration GHMC sample 67 / 1000 | accepted 9902 / 10000 (99.020 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.021 kT | heat = 2.604 kT | DeltaE = 2.626 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.043 kT | heat = -8.292 kT | DeltaE = -8.249 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.068 kT | heat = -5.327 kT | DeltaE = -5.259 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.046 kT | heat = -18.592 kT | DeltaE = -18.546 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.026 kT | heat = 17.708 kT | DeltaE = 17.683 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.183 kT | heat = 18.042 kT | DeltaE = 17.859 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.084 kT | heat = 37.691 kT | DeltaE = 37.774 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.737 kT | heat = -16.139 kT | DeltaE = -16.879 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.113 kT | heat = 12.496 kT | DeltaE = 12.608 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.164 kT | heat = -75.114 kT | DeltaE = -72.951 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.035 kT | heat = -0.571 kT | DeltaE = 2.468 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 7.339 kT | heat = -39.583 kT | DeltaE = -32.239 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 20.975 kT | heat = -63.851 kT | DeltaE = -42.864 20.112 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.004 kT | heat = 16.257 kT | DeltaE = 16.260 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.005 kT | heat = -9.203 kT | DeltaE = -9.199 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.036 kT | heat = -12.042 kT | DeltaE = -12.077 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.058 kT | heat = 3.662 kT | DeltaE = 3.604 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.152 kT | heat = 5.233 kT | DeltaE = 5.386 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.211 kT | heat = 7.053 kT | DeltaE = 7.264 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.122 kT | heat = -36.944 kT | DeltaE = -36.822 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.518 kT | heat = -12.864 kT | DeltaE = -12.344 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.079 kT | heat = -41.411 kT | DeltaE = -41.489 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.445 kT | heat = -76.236 kT | DeltaE = -76.680 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.562 kT | heat = -46.881 kT | DeltaE = -46.322 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.150 kT | heat = 15.484 kT | DeltaE = 18.628 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.568 kT | heat = -47.126 kT | DeltaE = -41.566 20.446 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.051 kT | heat = -10.274 kT | DeltaE = -10.224 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.099 kT | heat = -30.974 kT | DeltaE = -30.875 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.117 kT | heat = -47.105 kT | DeltaE = -46.988 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.011 kT | heat = -61.400 kT | DeltaE = -61.389 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.301 kT | heat = -57.034 kT | DeltaE = -57.335 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.503 kT | heat = -2.436 kT | DeltaE = -2.938 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.565 kT | heat = 23.251 kT | DeltaE = 22.688 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.708 kT | heat = -18.635 kT | DeltaE = -19.342 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.020 kT | heat = 64.475 kT | DeltaE = 64.496 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.261 kT | heat = 10.370 kT | DeltaE = 10.633 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.292 kT | heat = 12.134 kT | DeltaE = 10.843 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.255 kT | heat = -20.294 kT | DeltaE = -20.552 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.420 kT | heat = -49.178 kT | DeltaE = -50.600 20.082 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.082 kT | heat = 17.994 kT | DeltaE = 18.076 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.108 kT | heat = -11.016 kT | DeltaE = -10.909 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.105 kT | heat = -21.462 kT | DeltaE = -21.358 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.144 kT | heat = -38.359 kT | DeltaE = -38.502 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.385 kT | heat = -11.369 kT | DeltaE = -11.753 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.095 kT | heat = 40.819 kT | DeltaE = 40.724 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.364 kT | heat = -18.205 kT | DeltaE = -18.568 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.775 kT | heat = 58.461 kT | DeltaE = 59.236 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.892 kT | heat = -24.516 kT | DeltaE = -23.624 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.114 kT | heat = -94.432 kT | DeltaE = -94.546 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.196 kT | heat = -101.802 kT | DeltaE = -101.610 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.552 kT | heat = -22.413 kT | DeltaE = -22.969 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 2.475 kT | heat = -38.997 kT | DeltaE = -36.513 20.074 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.093 kT | heat = 20.654 kT | DeltaE = 20.748 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.230 kT | heat = 21.989 kT | DeltaE = 22.218 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.357 kT | heat = 2.307 kT | DeltaE = 2.664 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.203 kT | heat = 16.794 kT | DeltaE = 16.590 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.675 kT | heat = 6.996 kT | DeltaE = 7.670 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.405 kT | heat = 0.825 kT | DeltaE = 0.420 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.419 kT | heat = -72.070 kT | DeltaE = -73.490 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.589 kT | heat = -82.648 kT | DeltaE = -83.238 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.534 kT | heat = -51.750 kT | DeltaE = -50.217 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.708 kT | heat = 6.219 kT | DeltaE = 6.921 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.289 kT | heat = -27.057 kT | DeltaE = -28.350 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.639 kT | heat = -8.701 kT | DeltaE = -9.346 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.585 kT | heat = -21.287 kT | DeltaE = -20.705 20.441 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.165 kT | heat = -16.130 kT | DeltaE = -15.965 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.207 kT | heat = -28.947 kT | DeltaE = -28.739 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.397 kT | heat = -49.782 kT | DeltaE = -49.385 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.107 kT | heat = -35.385 kT | DeltaE = -35.492 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.149 kT | heat = -63.474 kT | DeltaE = -63.324 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.488 kT | heat = -44.828 kT | DeltaE = -44.340 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.292 kT | heat = -61.458 kT | DeltaE = -60.166 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.916 kT | heat = -28.532 kT | DeltaE = -26.615 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.299 kT | heat = -39.303 kT | DeltaE = -37.004 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.520 kT | heat = 12.803 kT | DeltaE = 15.323 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 5.413 kT | heat = 21.527 kT | DeltaE = 26.944 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 8.816 kT | heat = -59.013 kT | DeltaE = -50.193 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 11.070 kT | heat = 10.632 kT | DeltaE = 21.713 20.088 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.281 kT | heat = -0.094 kT | DeltaE = 1.187 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.492 kT | heat = 8.361 kT | DeltaE = 9.853 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.390 kT | heat = -11.549 kT | DeltaE = -11.939 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.640 kT | heat = 11.106 kT | DeltaE = 12.745 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.397 kT | heat = -36.012 kT | DeltaE = -34.614 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.249 kT | heat = 55.793 kT | DeltaE = 55.544 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.898 kT | heat = 10.309 kT | DeltaE = 11.206 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.426 kT | heat = 14.525 kT | DeltaE = 14.952 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.398 kT | heat = -11.637 kT | DeltaE = -8.237 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.260 kT | heat = 55.761 kT | DeltaE = 65.024 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.665 kT | heat = -7.535 kT | DeltaE = 3.134 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 26.000 kT | heat = 11.641 kT | DeltaE = 37.644 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 49.728 kT | heat = -84.144 kT | DeltaE = -34.415 20.037 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.766 kT | heat = 9.936 kT | DeltaE = 11.702 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.665 kT | heat = -40.608 kT | DeltaE = -38.943 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.993 kT | heat = -32.359 kT | DeltaE = -31.366 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.110 kT | heat = 9.345 kT | DeltaE = 12.455 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.254 kT | heat = 45.192 kT | DeltaE = 50.446 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.686 kT | heat = 15.294 kT | DeltaE = 20.981 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.549 kT | heat = -36.759 kT | DeltaE = -30.209 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.791 kT | heat = -84.811 kT | DeltaE = -74.019 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.366 kT | heat = -7.450 kT | DeltaE = 8.917 timestep = 5.000 fs | nsteps = 512 | pseudowork = 27.378 kT | heat = -32.700 kT | DeltaE = -5.320 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 59.508 kT | heat = 18.569 kT | DeltaE = 78.077 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 111.304 kT | heat = -27.800 kT | DeltaE = 83.509 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 220.308 kT | heat = -155.010 kT | DeltaE = 65.303 20.402 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.045 kT | heat = -32.318 kT | DeltaE = -27.273 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.959 kT | heat = -54.503 kT | DeltaE = -50.543 timestep = 6.000 fs | nsteps = 4 | pseudowork = 1.797 kT | heat = -30.682 kT | DeltaE = -28.885 timestep = 6.000 fs | nsteps = 8 | pseudowork = 2.457 kT | heat = -14.331 kT | DeltaE = -11.873 timestep = 6.000 fs | nsteps = 16 | pseudowork = 2.314 kT | heat = 34.670 kT | DeltaE = 36.984 timestep = 6.000 fs | nsteps = 32 | pseudowork = 5.043 kT | heat = 24.413 kT | DeltaE = 29.457 timestep = 6.000 fs | nsteps = 64 | pseudowork = 10.586 kT | heat = 23.378 kT | DeltaE = 33.965 timestep = 6.000 fs | nsteps = 128 | pseudowork = 11.865 kT | heat = 3.802 kT | DeltaE = 15.667 timestep = 6.000 fs | nsteps = 256 | pseudowork = 39.024 kT | heat = 84.843 kT | DeltaE = 123.866 timestep = 6.000 fs | nsteps = 512 | pseudowork = 79.228 kT | heat = 15.071 kT | DeltaE = 94.298 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 141.418 kT | heat = -37.266 kT | DeltaE = 104.148 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 267.731 kT | heat = -279.307 kT | DeltaE = -11.576 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 538.475 kT | heat = -464.589 kT | DeltaE = 73.885 20.076 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.358 kT | heat = 0.339 kT | DeltaE = 6.697 timestep = 7.000 fs | nsteps = 2 | pseudowork = 7.005 kT | heat = 29.200 kT | DeltaE = 36.204 timestep = 7.000 fs | nsteps = 4 | pseudowork = 9.482 kT | heat = 45.010 kT | DeltaE = 54.491 timestep = 7.000 fs | nsteps = 8 | pseudowork = 17.228 kT | heat = 36.565 kT | DeltaE = 53.793 timestep = 7.000 fs | nsteps = 16 | pseudowork = 12.891 kT | heat = 56.903 kT | DeltaE = 69.794 timestep = 7.000 fs | nsteps = 32 | pseudowork = 27.126 kT | heat = 3.928 kT | DeltaE = 31.056 timestep = 7.000 fs | nsteps = 64 | pseudowork = 51.523 kT | heat = 26.210 kT | DeltaE = 77.734 timestep = 7.000 fs | nsteps = 128 | pseudowork = 81.305 kT | heat = 3.355 kT | DeltaE = 84.661 timestep = 7.000 fs | nsteps = 256 | pseudowork = 115.279 kT | heat = -44.284 kT | DeltaE = 70.995 timestep = 7.000 fs | nsteps = 512 | pseudowork = 194.767 kT | heat = -83.642 kT | DeltaE = 111.125 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 385.087 kT | heat = -314.870 kT | DeltaE = 70.215 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 725.133 kT | heat = -690.910 kT | DeltaE = 34.220 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1403.997 kT | heat = -1332.712 kT | DeltaE = 71.283 20.082 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 30.550 kT | heat = -3.284 kT | DeltaE = 27.266 timestep = 8.000 fs | nsteps = 2 | pseudowork = 25.745 kT | heat = 40.229 kT | DeltaE = 65.974 timestep = 8.000 fs | nsteps = 4 | pseudowork = 28.878 kT | heat = 44.451 kT | DeltaE = 73.328 timestep = 8.000 fs | nsteps = 8 | pseudowork = 24.921 kT | heat = 36.909 kT | DeltaE = 61.830 timestep = 8.000 fs | nsteps = 16 | pseudowork = 29.476 kT | heat = 17.144 kT | DeltaE = 46.620 timestep = 8.000 fs | nsteps = 32 | pseudowork = 33.046 kT | heat = -46.205 kT | DeltaE = -13.158 timestep = 8.000 fs | nsteps = 64 | pseudowork = 77.859 kT | heat = -20.342 kT | DeltaE = 57.516 timestep = 8.000 fs | nsteps = 128 | pseudowork = 133.136 kT | heat = -72.106 kT | DeltaE = 61.029 timestep = 8.000 fs | nsteps = 256 | pseudowork = 282.787 kT | heat = -95.017 kT | DeltaE = 187.769 timestep = 8.000 fs | nsteps = 512 | pseudowork = 524.998 kT | heat = -440.898 kT | DeltaE = 84.102 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 967.439 kT | heat = -842.228 kT | DeltaE = 125.213 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1966.107 kT | heat = -1806.747 kT | DeltaE = 159.360 timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.421 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 40.743 kT | heat = -6.311 kT | DeltaE = 34.432 timestep = 9.000 fs | nsteps = 2 | pseudowork = 41.623 kT | heat = 19.984 kT | DeltaE = 61.606 timestep = 9.000 fs | nsteps = 4 | pseudowork = 50.084 kT | heat = 41.728 kT | DeltaE = 91.811 timestep = 9.000 fs | nsteps = 8 | pseudowork = 60.972 kT | heat = 28.073 kT | DeltaE = 89.045 timestep = 9.000 fs | nsteps = 16 | pseudowork = 82.552 kT | heat = -39.407 kT | DeltaE = 43.145 timestep = 9.000 fs | nsteps = 32 | pseudowork = 113.191 kT | heat = 38.649 kT | DeltaE = 151.840 timestep = 9.000 fs | nsteps = 64 | pseudowork = 230.954 kT | heat = -84.465 kT | DeltaE = 146.489 timestep = 9.000 fs | nsteps = 128 | pseudowork = 461.692 kT | heat = -281.967 kT | DeltaE = 179.722 timestep = 9.000 fs | nsteps = 256 | pseudowork = 774.467 kT | heat = -646.101 kT | DeltaE = 128.365 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1430.390 kT | heat = -1273.807 kT | DeltaE = 156.584 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.034 s 242.545 s elapsed this iteration GHMC sample 68 / 1000 | accepted 9895 / 10000 (98.950 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.012 kT | heat = 2.776 kT | DeltaE = 2.764 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.005 kT | heat = -8.840 kT | DeltaE = -8.845 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.021 kT | heat = -14.610 kT | DeltaE = -14.632 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.025 kT | heat = -14.584 kT | DeltaE = -14.559 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.064 kT | heat = -34.397 kT | DeltaE = -34.333 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.229 kT | heat = -30.297 kT | DeltaE = -30.526 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.579 kT | heat = -69.517 kT | DeltaE = -70.094 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.164 kT | heat = -42.104 kT | DeltaE = -41.939 timestep = 0.500 fs | nsteps = 256 | pseudowork = -0.873 kT | heat = -12.410 kT | DeltaE = -13.281 timestep = 0.500 fs | nsteps = 512 | pseudowork = 0.929 kT | heat = -55.235 kT | DeltaE = -54.306 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.183 kT | heat = -86.942 kT | DeltaE = -83.759 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.843 kT | heat = -9.287 kT | DeltaE = 2.556 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 22.131 kT | heat = -60.429 kT | DeltaE = -38.297 20.072 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.037 kT | heat = 10.608 kT | DeltaE = 10.570 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.045 kT | heat = 11.712 kT | DeltaE = 11.668 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.121 kT | heat = 4.296 kT | DeltaE = 4.176 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.255 kT | heat = -16.874 kT | DeltaE = -17.128 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.403 kT | heat = -7.913 kT | DeltaE = -8.316 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.544 kT | heat = 31.986 kT | DeltaE = 31.442 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.289 kT | heat = -36.240 kT | DeltaE = -36.528 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.342 kT | heat = -5.285 kT | DeltaE = -5.627 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.848 kT | heat = -13.219 kT | DeltaE = -12.371 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.861 kT | heat = -88.105 kT | DeltaE = -87.245 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.286 kT | heat = -58.573 kT | DeltaE = -57.286 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 4.082 kT | heat = 46.336 kT | DeltaE = 50.423 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 9.540 kT | heat = 39.646 kT | DeltaE = 49.189 20.436 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.042 kT | heat = 0.002 kT | DeltaE = -0.040 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.145 kT | heat = 2.257 kT | DeltaE = 2.112 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.340 kT | heat = 10.003 kT | DeltaE = 9.662 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.267 kT | heat = -46.574 kT | DeltaE = -46.841 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.317 kT | heat = -28.253 kT | DeltaE = -28.569 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.482 kT | heat = -21.804 kT | DeltaE = -22.284 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.483 kT | heat = -42.609 kT | DeltaE = -43.090 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.593 kT | heat = 34.563 kT | DeltaE = 33.972 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.400 kT | heat = -76.503 kT | DeltaE = -77.900 timestep = 1.500 fs | nsteps = 512 | pseudowork = -3.969 kT | heat = -57.034 kT | DeltaE = -61.000 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -3.504 kT | heat = -89.592 kT | DeltaE = -93.089 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.263 kT | heat = -60.473 kT | DeltaE = -63.731 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.917 kT | heat = -23.119 kT | DeltaE = -25.024 20.178 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.194 kT | heat = 1.479 kT | DeltaE = 1.285 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.494 kT | heat = -26.029 kT | DeltaE = -26.523 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.702 kT | heat = -15.527 kT | DeltaE = -16.228 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.404 kT | heat = -12.529 kT | DeltaE = -12.933 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.292 kT | heat = 16.126 kT | DeltaE = 15.835 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.616 kT | heat = -6.182 kT | DeltaE = -6.798 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.337 kT | heat = 37.185 kT | DeltaE = 36.849 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.308 kT | heat = 3.823 kT | DeltaE = 3.516 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.076 kT | heat = -23.059 kT | DeltaE = -23.135 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.259 kT | heat = 22.325 kT | DeltaE = 22.584 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.023 kT | heat = -97.535 kT | DeltaE = -98.556 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.350 kT | heat = 3.990 kT | DeltaE = 1.643 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 3.187 kT | heat = 3.040 kT | DeltaE = 6.227 20.119 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.453 kT | heat = 11.249 kT | DeltaE = 10.797 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.907 kT | heat = 1.922 kT | DeltaE = 1.016 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.873 kT | heat = -43.032 kT | DeltaE = -43.905 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.669 kT | heat = -13.533 kT | DeltaE = -14.202 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.978 kT | heat = -12.526 kT | DeltaE = -13.504 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.465 kT | heat = 5.995 kT | DeltaE = 5.530 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.040 kT | heat = 41.849 kT | DeltaE = 40.810 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.268 kT | heat = 25.449 kT | DeltaE = 24.181 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.471 kT | heat = -20.546 kT | DeltaE = -21.016 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.633 kT | heat = 3.005 kT | DeltaE = 2.373 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.593 kT | heat = 9.010 kT | DeltaE = 7.415 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -3.158 kT | heat = -43.363 kT | DeltaE = -46.528 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -3.854 kT | heat = -10.451 kT | DeltaE = -14.311 20.447 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.535 kT | heat = -1.573 kT | DeltaE = -2.108 timestep = 3.000 fs | nsteps = 2 | pseudowork = -1.530 kT | heat = 2.122 kT | DeltaE = 0.592 timestep = 3.000 fs | nsteps = 4 | pseudowork = -1.843 kT | heat = -45.910 kT | DeltaE = -47.752 timestep = 3.000 fs | nsteps = 8 | pseudowork = -1.725 kT | heat = -67.128 kT | DeltaE = -68.852 timestep = 3.000 fs | nsteps = 16 | pseudowork = -1.139 kT | heat = -84.108 kT | DeltaE = -85.248 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.278 kT | heat = 40.073 kT | DeltaE = 39.795 timestep = 3.000 fs | nsteps = 64 | pseudowork = -2.248 kT | heat = -37.614 kT | DeltaE = -39.861 timestep = 3.000 fs | nsteps = 128 | pseudowork = -3.167 kT | heat = -29.974 kT | DeltaE = -33.138 timestep = 3.000 fs | nsteps = 256 | pseudowork = -4.013 kT | heat = -29.498 kT | DeltaE = -33.508 timestep = 3.000 fs | nsteps = 512 | pseudowork = -3.572 kT | heat = -6.009 kT | DeltaE = -9.578 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -5.605 kT | heat = -4.510 kT | DeltaE = -10.112 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -5.802 kT | heat = -91.719 kT | DeltaE = -97.515 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 0.039 kT | heat = -30.891 kT | DeltaE = -30.836 20.139 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.637 kT | heat = -25.618 kT | DeltaE = -26.255 timestep = 4.000 fs | nsteps = 2 | pseudowork = -1.970 kT | heat = -21.616 kT | DeltaE = -23.586 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.666 kT | heat = -49.697 kT | DeltaE = -51.362 timestep = 4.000 fs | nsteps = 8 | pseudowork = -2.305 kT | heat = -35.439 kT | DeltaE = -37.744 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.247 kT | heat = 35.646 kT | DeltaE = 35.399 timestep = 4.000 fs | nsteps = 32 | pseudowork = -1.599 kT | heat = -46.695 kT | DeltaE = -48.294 timestep = 4.000 fs | nsteps = 64 | pseudowork = -0.350 kT | heat = 5.606 kT | DeltaE = 5.256 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.636 kT | heat = 21.652 kT | DeltaE = 24.288 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.282 kT | heat = -57.870 kT | DeltaE = -55.586 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.070 kT | heat = -32.374 kT | DeltaE = -25.303 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 13.220 kT | heat = 15.105 kT | DeltaE = 28.328 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 23.441 kT | heat = 113.744 kT | DeltaE = 137.187 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 55.230 kT | heat = 12.459 kT | DeltaE = 67.693 20.098 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -1.937 kT | heat = -32.024 kT | DeltaE = -33.960 timestep = 5.000 fs | nsteps = 2 | pseudowork = -3.452 kT | heat = -25.828 kT | DeltaE = -29.281 timestep = 5.000 fs | nsteps = 4 | pseudowork = -2.061 kT | heat = -81.500 kT | DeltaE = -83.561 timestep = 5.000 fs | nsteps = 8 | pseudowork = -1.599 kT | heat = -34.460 kT | DeltaE = -36.059 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.251 kT | heat = -0.747 kT | DeltaE = 1.504 timestep = 5.000 fs | nsteps = 32 | pseudowork = 1.651 kT | heat = -54.565 kT | DeltaE = -52.915 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.814 kT | heat = -14.121 kT | DeltaE = -9.307 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.192 kT | heat = -0.320 kT | DeltaE = 7.873 timestep = 5.000 fs | nsteps = 256 | pseudowork = 7.118 kT | heat = -102.781 kT | DeltaE = -95.663 timestep = 5.000 fs | nsteps = 512 | pseudowork = 15.292 kT | heat = -37.017 kT | DeltaE = -21.726 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 45.922 kT | heat = -12.893 kT | DeltaE = 33.030 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 84.526 kT | heat = -57.231 kT | DeltaE = 27.295 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 189.730 kT | heat = -110.061 kT | DeltaE = 79.672 20.454 s timestep = 6.000 fs | nsteps = 1 | pseudowork = -2.699 kT | heat = 3.079 kT | DeltaE = 0.380 timestep = 6.000 fs | nsteps = 2 | pseudowork = -1.231 kT | heat = 2.893 kT | DeltaE = 1.662 timestep = 6.000 fs | nsteps = 4 | pseudowork = -0.219 kT | heat = 6.857 kT | DeltaE = 6.638 timestep = 6.000 fs | nsteps = 8 | pseudowork = -0.870 kT | heat = 45.439 kT | DeltaE = 44.569 timestep = 6.000 fs | nsteps = 16 | pseudowork = -1.833 kT | heat = -8.569 kT | DeltaE = -10.402 timestep = 6.000 fs | nsteps = 32 | pseudowork = 5.333 kT | heat = 49.592 kT | DeltaE = 54.926 timestep = 6.000 fs | nsteps = 64 | pseudowork = 5.663 kT | heat = -5.200 kT | DeltaE = 0.464 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.647 kT | heat = 26.940 kT | DeltaE = 54.588 timestep = 6.000 fs | nsteps = 256 | pseudowork = 36.735 kT | heat = 49.090 kT | DeltaE = 85.826 timestep = 6.000 fs | nsteps = 512 | pseudowork = 84.958 kT | heat = 12.276 kT | DeltaE = 97.234 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 154.762 kT | heat = -68.570 kT | DeltaE = 86.196 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 296.786 kT | heat = -189.210 kT | DeltaE = 107.581 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 561.121 kT | heat = -463.456 kT | DeltaE = 97.672 20.154 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 1.583 kT | heat = -19.400 kT | DeltaE = -17.817 timestep = 7.000 fs | nsteps = 2 | pseudowork = 10.296 kT | heat = 4.372 kT | DeltaE = 14.668 timestep = 7.000 fs | nsteps = 4 | pseudowork = 11.626 kT | heat = 24.392 kT | DeltaE = 36.018 timestep = 7.000 fs | nsteps = 8 | pseudowork = 12.771 kT | heat = 26.884 kT | DeltaE = 39.655 timestep = 7.000 fs | nsteps = 16 | pseudowork = 10.649 kT | heat = 20.768 kT | DeltaE = 31.417 timestep = 7.000 fs | nsteps = 32 | pseudowork = 18.884 kT | heat = 24.863 kT | DeltaE = 43.748 timestep = 7.000 fs | nsteps = 64 | pseudowork = 32.712 kT | heat = 17.259 kT | DeltaE = 49.972 timestep = 7.000 fs | nsteps = 128 | pseudowork = 59.958 kT | heat = -22.618 kT | DeltaE = 37.340 timestep = 7.000 fs | nsteps = 256 | pseudowork = 110.474 kT | heat = -65.926 kT | DeltaE = 44.547 timestep = 7.000 fs | nsteps = 512 | pseudowork = 227.449 kT | heat = -64.238 kT | DeltaE = 163.210 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 403.058 kT | heat = -317.963 kT | DeltaE = 85.090 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 754.490 kT | heat = -628.128 kT | DeltaE = 126.352 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1373.703 kT | heat = -1352.578 kT | DeltaE = 21.110 20.106 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 7.854 kT | heat = 3.727 kT | DeltaE = 11.581 timestep = 8.000 fs | nsteps = 2 | pseudowork = 9.776 kT | heat = -2.679 kT | DeltaE = 7.096 timestep = 8.000 fs | nsteps = 4 | pseudowork = 27.910 kT | heat = 70.513 kT | DeltaE = 98.423 timestep = 8.000 fs | nsteps = 8 | pseudowork = 21.785 kT | heat = 21.349 kT | DeltaE = 43.134 timestep = 8.000 fs | nsteps = 16 | pseudowork = 28.851 kT | heat = 110.759 kT | DeltaE = 139.610 timestep = 8.000 fs | nsteps = 32 | pseudowork = 42.519 kT | heat = 70.308 kT | DeltaE = 112.827 timestep = 8.000 fs | nsteps = 64 | pseudowork = 74.536 kT | heat = 0.379 kT | DeltaE = 74.915 timestep = 8.000 fs | nsteps = 128 | pseudowork = 147.543 kT | heat = -69.559 kT | DeltaE = 77.984 timestep = 8.000 fs | nsteps = 256 | pseudowork = 273.022 kT | heat = -90.446 kT | DeltaE = 182.575 timestep = 8.000 fs | nsteps = 512 | pseudowork = 512.779 kT | heat = -411.250 kT | DeltaE = 101.527 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 970.956 kT | heat = -747.187 kT | DeltaE = 223.764 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1930.196 kT | heat = -1654.041 kT | DeltaE = 276.147 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3761.678 kT | heat = -3632.352 kT | DeltaE = 129.311 20.460 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 17.558 kT | heat = 12.975 kT | DeltaE = 30.534 timestep = 9.000 fs | nsteps = 2 | pseudowork = 35.391 kT | heat = -1.869 kT | DeltaE = 33.523 timestep = 9.000 fs | nsteps = 4 | pseudowork = 47.366 kT | heat = 56.500 kT | DeltaE = 103.867 timestep = 9.000 fs | nsteps = 8 | pseudowork = 64.832 kT | heat = 74.080 kT | DeltaE = 138.912 timestep = 9.000 fs | nsteps = 16 | pseudowork = 109.006 kT | heat = 81.759 kT | DeltaE = 190.764 timestep = 9.000 fs | nsteps = 32 | pseudowork = 179.889 kT | heat = -2.967 kT | DeltaE = 176.922 timestep = 9.000 fs | nsteps = 64 | pseudowork = 237.670 kT | heat = -129.071 kT | DeltaE = 108.599 timestep = 9.000 fs | nsteps = 128 | pseudowork = 393.573 kT | heat = -261.649 kT | DeltaE = 131.925 timestep = 9.000 fs | nsteps = 256 | pseudowork = 713.617 kT | heat = -552.093 kT | DeltaE = 161.523 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.081 s 242.995 s elapsed this iteration GHMC sample 69 / 1000 | accepted 9885 / 10000 (98.850 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.032 kT | heat = -10.154 kT | DeltaE = -10.121 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.069 kT | heat = -9.134 kT | DeltaE = -9.064 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.125 kT | heat = -1.152 kT | DeltaE = -1.026 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.220 kT | heat = 12.036 kT | DeltaE = 12.258 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.218 kT | heat = 18.373 kT | DeltaE = 18.591 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.075 kT | heat = 16.478 kT | DeltaE = 16.554 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.437 kT | heat = -18.515 kT | DeltaE = -18.078 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.826 kT | heat = -13.735 kT | DeltaE = -14.562 timestep = 0.500 fs | nsteps = 256 | pseudowork = -0.400 kT | heat = 11.343 kT | DeltaE = 10.942 timestep = 0.500 fs | nsteps = 512 | pseudowork = -1.974 kT | heat = 66.111 kT | DeltaE = 64.135 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 2.273 kT | heat = 43.092 kT | DeltaE = 45.366 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 7.470 kT | heat = -31.524 kT | DeltaE = -24.051 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 10.197 kT | heat = -142.249 kT | DeltaE = -132.048 20.453 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.051 kT | heat = -0.979 kT | DeltaE = -0.928 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.099 kT | heat = -7.739 kT | DeltaE = -7.641 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.177 kT | heat = -5.641 kT | DeltaE = -5.465 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.216 kT | heat = -26.395 kT | DeltaE = -26.179 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.016 kT | heat = -7.442 kT | DeltaE = -7.426 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.244 kT | heat = 28.898 kT | DeltaE = 29.142 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.213 kT | heat = 17.477 kT | DeltaE = 17.691 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.255 kT | heat = -56.834 kT | DeltaE = -56.577 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.431 kT | heat = 55.344 kT | DeltaE = 54.913 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.407 kT | heat = -48.744 kT | DeltaE = -49.152 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.305 kT | heat = 52.578 kT | DeltaE = 51.272 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.495 kT | heat = -18.602 kT | DeltaE = -20.104 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -0.450 kT | heat = -79.175 kT | DeltaE = -79.628 20.090 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.018 kT | heat = 5.985 kT | DeltaE = 6.003 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.028 kT | heat = -32.946 kT | DeltaE = -32.917 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.027 kT | heat = 0.624 kT | DeltaE = 0.597 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.076 kT | heat = 5.915 kT | DeltaE = 5.839 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.249 kT | heat = -24.175 kT | DeltaE = -24.424 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.218 kT | heat = 1.968 kT | DeltaE = 1.750 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.988 kT | heat = 13.190 kT | DeltaE = 12.202 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.384 kT | heat = -28.461 kT | DeltaE = -28.845 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.461 kT | heat = -76.088 kT | DeltaE = -76.550 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.936 kT | heat = -44.302 kT | DeltaE = -45.239 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.318 kT | heat = -0.914 kT | DeltaE = -1.232 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.231 kT | heat = 44.585 kT | DeltaE = 44.352 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.898 kT | heat = -94.963 kT | DeltaE = -95.865 20.094 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.072 kT | heat = -15.672 kT | DeltaE = -15.599 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.230 kT | heat = -23.266 kT | DeltaE = -23.036 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.319 kT | heat = -28.312 kT | DeltaE = -27.993 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.076 kT | heat = -18.554 kT | DeltaE = -18.478 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.423 kT | heat = -10.737 kT | DeltaE = -10.314 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.612 kT | heat = 33.251 kT | DeltaE = 33.864 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.196 kT | heat = 31.567 kT | DeltaE = 31.763 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.323 kT | heat = -69.653 kT | DeltaE = -69.329 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.335 kT | heat = -36.285 kT | DeltaE = -35.949 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.833 kT | heat = -11.250 kT | DeltaE = -10.417 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.971 kT | heat = -15.293 kT | DeltaE = -14.317 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.005 kT | heat = -23.381 kT | DeltaE = -22.375 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 1.870 kT | heat = -73.742 kT | DeltaE = -71.875 20.470 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.002 kT | heat = 30.875 kT | DeltaE = 30.874 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.206 kT | heat = 15.533 kT | DeltaE = 15.740 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.904 kT | heat = 4.069 kT | DeltaE = 4.972 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.053 kT | heat = -6.536 kT | DeltaE = -6.482 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.193 kT | heat = -13.792 kT | DeltaE = -13.985 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.281 kT | heat = -35.253 kT | DeltaE = -35.533 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.255 kT | heat = 3.501 kT | DeltaE = 3.756 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.343 kT | heat = 14.248 kT | DeltaE = 12.905 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.257 kT | heat = 18.686 kT | DeltaE = 18.428 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.620 kT | heat = 51.424 kT | DeltaE = 50.803 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.243 kT | heat = -75.975 kT | DeltaE = -76.223 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.383 kT | heat = -32.989 kT | DeltaE = -35.377 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.919 kT | heat = -56.774 kT | DeltaE = -53.851 20.097 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.208 kT | heat = 25.250 kT | DeltaE = 25.458 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.640 kT | heat = 7.090 kT | DeltaE = 7.730 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.671 kT | heat = 59.589 kT | DeltaE = 60.261 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.610 kT | heat = 21.685 kT | DeltaE = 23.295 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.132 kT | heat = -40.602 kT | DeltaE = -40.734 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.719 kT | heat = -29.595 kT | DeltaE = -30.313 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.090 kT | heat = -19.733 kT | DeltaE = -19.645 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.048 kT | heat = -27.191 kT | DeltaE = -27.145 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.707 kT | heat = -67.618 kT | DeltaE = -66.913 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.900 kT | heat = -46.975 kT | DeltaE = -44.076 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.721 kT | heat = -42.021 kT | DeltaE = -39.305 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.462 kT | heat = -96.177 kT | DeltaE = -93.716 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 5.890 kT | heat = 12.130 kT | DeltaE = 18.021 20.094 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.625 kT | heat = 6.284 kT | DeltaE = 6.908 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.878 kT | heat = 17.400 kT | DeltaE = 19.278 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.998 kT | heat = -12.880 kT | DeltaE = -10.881 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.879 kT | heat = -22.277 kT | DeltaE = -21.399 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.531 kT | heat = 51.678 kT | DeltaE = 54.209 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.164 kT | heat = -52.766 kT | DeltaE = -52.601 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.064 kT | heat = -26.074 kT | DeltaE = -23.008 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.588 kT | heat = 13.991 kT | DeltaE = 16.582 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.399 kT | heat = 35.727 kT | DeltaE = 37.129 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.043 kT | heat = 1.476 kT | DeltaE = 7.522 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 8.166 kT | heat = -46.079 kT | DeltaE = -37.915 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 23.854 kT | heat = -97.171 kT | DeltaE = -73.318 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 38.665 kT | heat = -103.223 kT | DeltaE = -64.563 20.459 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.433 kT | heat = -10.854 kT | DeltaE = -9.422 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.783 kT | heat = -19.854 kT | DeltaE = -17.071 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.780 kT | heat = -27.121 kT | DeltaE = -25.341 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.505 kT | heat = 41.034 kT | DeltaE = 45.539 timestep = 5.000 fs | nsteps = 16 | pseudowork = -0.168 kT | heat = -20.112 kT | DeltaE = -20.280 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.604 kT | heat = 84.912 kT | DeltaE = 89.516 timestep = 5.000 fs | nsteps = 64 | pseudowork = 2.733 kT | heat = 0.377 kT | DeltaE = 3.109 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.956 kT | heat = 8.876 kT | DeltaE = 17.831 timestep = 5.000 fs | nsteps = 256 | pseudowork = 10.629 kT | heat = 25.433 kT | DeltaE = 36.062 timestep = 5.000 fs | nsteps = 512 | pseudowork = 15.616 kT | heat = 10.780 kT | DeltaE = 26.396 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 40.733 kT | heat = 0.121 kT | DeltaE = 40.853 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 84.675 kT | heat = 3.310 kT | DeltaE = 87.983 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 173.357 kT | heat = -142.678 kT | DeltaE = 30.681 20.122 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 7.049 kT | heat = 60.976 kT | DeltaE = 68.025 timestep = 6.000 fs | nsteps = 2 | pseudowork = 12.397 kT | heat = 56.647 kT | DeltaE = 69.043 timestep = 6.000 fs | nsteps = 4 | pseudowork = 9.022 kT | heat = 16.988 kT | DeltaE = 26.010 timestep = 6.000 fs | nsteps = 8 | pseudowork = 12.754 kT | heat = 34.188 kT | DeltaE = 46.943 timestep = 6.000 fs | nsteps = 16 | pseudowork = 11.216 kT | heat = 50.471 kT | DeltaE = 61.687 timestep = 6.000 fs | nsteps = 32 | pseudowork = 15.528 kT | heat = 8.501 kT | DeltaE = 24.030 timestep = 6.000 fs | nsteps = 64 | pseudowork = 20.653 kT | heat = -15.841 kT | DeltaE = 4.813 timestep = 6.000 fs | nsteps = 128 | pseudowork = 36.909 kT | heat = 19.411 kT | DeltaE = 56.319 timestep = 6.000 fs | nsteps = 256 | pseudowork = 48.812 kT | heat = -87.447 kT | DeltaE = -38.634 timestep = 6.000 fs | nsteps = 512 | pseudowork = 85.214 kT | heat = 3.138 kT | DeltaE = 88.352 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 158.424 kT | heat = -136.520 kT | DeltaE = 21.903 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 294.030 kT | heat = -305.521 kT | DeltaE = -11.493 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 554.081 kT | heat = -483.458 kT | DeltaE = 70.618 20.091 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 10.995 kT | heat = 2.532 kT | DeltaE = 13.527 timestep = 7.000 fs | nsteps = 2 | pseudowork = 15.274 kT | heat = 13.053 kT | DeltaE = 28.327 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.720 kT | heat = 39.105 kT | DeltaE = 52.825 timestep = 7.000 fs | nsteps = 8 | pseudowork = 17.084 kT | heat = 21.872 kT | DeltaE = 38.957 timestep = 7.000 fs | nsteps = 16 | pseudowork = 25.787 kT | heat = 107.562 kT | DeltaE = 133.349 timestep = 7.000 fs | nsteps = 32 | pseudowork = 33.354 kT | heat = 45.571 kT | DeltaE = 78.926 timestep = 7.000 fs | nsteps = 64 | pseudowork = 42.415 kT | heat = 33.273 kT | DeltaE = 75.689 timestep = 7.000 fs | nsteps = 128 | pseudowork = 61.482 kT | heat = -23.950 kT | DeltaE = 37.534 timestep = 7.000 fs | nsteps = 256 | pseudowork = 113.186 kT | heat = -29.081 kT | DeltaE = 84.103 timestep = 7.000 fs | nsteps = 512 | pseudowork = 197.282 kT | heat = -173.390 kT | DeltaE = 23.891 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 387.496 kT | heat = -387.884 kT | DeltaE = -0.387 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 775.811 kT | heat = -703.847 kT | DeltaE = 71.962 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1476.944 kT | heat = -1480.214 kT | DeltaE = -3.279 20.476 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.808 kT | heat = -26.440 kT | DeltaE = -9.631 timestep = 8.000 fs | nsteps = 2 | pseudowork = 14.635 kT | heat = -43.600 kT | DeltaE = -28.965 timestep = 8.000 fs | nsteps = 4 | pseudowork = 16.420 kT | heat = 22.318 kT | DeltaE = 38.738 timestep = 8.000 fs | nsteps = 8 | pseudowork = 25.246 kT | heat = 63.074 kT | DeltaE = 88.319 timestep = 8.000 fs | nsteps = 16 | pseudowork = 37.196 kT | heat = 75.312 kT | DeltaE = 112.508 timestep = 8.000 fs | nsteps = 32 | pseudowork = 59.162 kT | heat = 22.460 kT | DeltaE = 81.623 timestep = 8.000 fs | nsteps = 64 | pseudowork = 81.052 kT | heat = 125.192 kT | DeltaE = 206.246 timestep = 8.000 fs | nsteps = 128 | pseudowork = 136.386 kT | heat = -71.665 kT | DeltaE = 64.723 timestep = 8.000 fs | nsteps = 256 | pseudowork = 244.396 kT | heat = -146.419 kT | DeltaE = 97.980 timestep = 8.000 fs | nsteps = 512 | pseudowork = 510.707 kT | heat = -338.381 kT | DeltaE = 172.327 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 979.386 kT | heat = -869.503 kT | DeltaE = 109.887 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2023.601 kT | heat = -2012.371 kT | DeltaE = 11.227 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4041.985 kT | heat = -3960.426 kT | DeltaE = 81.559 20.098 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 43.522 kT | heat = -7.967 kT | DeltaE = 35.555 timestep = 9.000 fs | nsteps = 2 | pseudowork = 33.601 kT | heat = 17.531 kT | DeltaE = 51.131 timestep = 9.000 fs | nsteps = 4 | pseudowork = 45.611 kT | heat = 55.746 kT | DeltaE = 101.357 timestep = 9.000 fs | nsteps = 8 | pseudowork = 70.256 kT | heat = 95.505 kT | DeltaE = 165.761 timestep = 9.000 fs | nsteps = 16 | pseudowork = 72.427 kT | heat = 73.902 kT | DeltaE = 146.329 timestep = 9.000 fs | nsteps = 32 | pseudowork = 118.841 kT | heat = 91.643 kT | DeltaE = 210.484 timestep = 9.000 fs | nsteps = 64 | pseudowork = 198.003 kT | heat = -35.652 kT | DeltaE = 162.353 timestep = 9.000 fs | nsteps = 128 | pseudowork = 333.145 kT | heat = -238.699 kT | DeltaE = 94.447 timestep = 9.000 fs | nsteps = 256 | pseudowork = 676.121 kT | heat = -548.238 kT | DeltaE = 127.883 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1442.200 kT | heat = -1297.575 kT | DeltaE = 144.628 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.029 s 243.271 s elapsed this iteration GHMC sample 70 / 1000 | accepted 9876 / 10000 (98.760 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.052 kT | heat = 4.772 kT | DeltaE = 4.824 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.103 kT | heat = -7.497 kT | DeltaE = -7.394 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.180 kT | heat = -8.372 kT | DeltaE = -8.193 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.328 kT | heat = -13.600 kT | DeltaE = -13.272 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.579 kT | heat = -28.474 kT | DeltaE = -27.895 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.892 kT | heat = -32.455 kT | DeltaE = -31.563 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.660 kT | heat = 23.565 kT | DeltaE = 24.225 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.722 kT | heat = -7.149 kT | DeltaE = -6.426 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.434 kT | heat = 25.765 kT | DeltaE = 28.200 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.185 kT | heat = 40.742 kT | DeltaE = 44.928 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 9.095 kT | heat = 12.508 kT | DeltaE = 21.605 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.456 kT | heat = 73.532 kT | DeltaE = 88.989 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.915 kT | heat = -46.843 kT | DeltaE = -21.928 20.449 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.025 kT | heat = -3.959 kT | DeltaE = -3.933 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.044 kT | heat = -15.912 kT | DeltaE = -15.868 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.109 kT | heat = -11.494 kT | DeltaE = -11.385 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.283 kT | heat = 1.503 kT | DeltaE = 1.785 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.386 kT | heat = 3.274 kT | DeltaE = 3.660 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.387 kT | heat = -17.457 kT | DeltaE = -17.071 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.078 kT | heat = -9.550 kT | DeltaE = -9.472 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.271 kT | heat = 39.382 kT | DeltaE = 39.654 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.388 kT | heat = -45.947 kT | DeltaE = -45.558 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.142 kT | heat = 20.941 kT | DeltaE = 21.087 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.497 kT | heat = -26.757 kT | DeltaE = -24.258 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.694 kT | heat = -15.419 kT | DeltaE = -12.720 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.723 kT | heat = 90.600 kT | DeltaE = 92.320 20.142 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.053 kT | heat = -18.718 kT | DeltaE = -18.665 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.155 kT | heat = -26.492 kT | DeltaE = -26.337 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.384 kT | heat = -42.903 kT | DeltaE = -42.519 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.473 kT | heat = -31.774 kT | DeltaE = -31.301 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.576 kT | heat = 2.422 kT | DeltaE = 2.997 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.241 kT | heat = 12.055 kT | DeltaE = 12.296 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.497 kT | heat = 44.350 kT | DeltaE = 44.848 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.237 kT | heat = -13.777 kT | DeltaE = -13.540 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.164 kT | heat = 41.873 kT | DeltaE = 42.037 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.013 kT | heat = 49.963 kT | DeltaE = 50.975 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.710 kT | heat = 108.406 kT | DeltaE = 109.115 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.354 kT | heat = 40.522 kT | DeltaE = 40.172 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.834 kT | heat = -6.823 kT | DeltaE = -8.654 20.014 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.058 kT | heat = -10.428 kT | DeltaE = -10.370 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.262 kT | heat = 5.889 kT | DeltaE = 6.150 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.522 kT | heat = -25.105 kT | DeltaE = -24.582 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.815 kT | heat = -10.931 kT | DeltaE = -10.115 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.432 kT | heat = 24.819 kT | DeltaE = 25.252 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.677 kT | heat = 41.606 kT | DeltaE = 42.283 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.387 kT | heat = -37.651 kT | DeltaE = -37.263 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.305 kT | heat = -3.928 kT | DeltaE = -3.624 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.959 kT | heat = 99.906 kT | DeltaE = 98.946 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.067 kT | heat = 22.168 kT | DeltaE = 21.100 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.998 kT | heat = 39.197 kT | DeltaE = 38.198 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.569 kT | heat = 47.182 kT | DeltaE = 47.749 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.282 kT | heat = 90.922 kT | DeltaE = 88.641 20.430 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.201 kT | heat = 11.726 kT | DeltaE = 11.926 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.438 kT | heat = 36.130 kT | DeltaE = 36.568 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.541 kT | heat = -15.071 kT | DeltaE = -14.530 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.720 kT | heat = 21.723 kT | DeltaE = 22.442 timestep = 2.500 fs | nsteps = 16 | pseudowork = 1.634 kT | heat = 72.147 kT | DeltaE = 73.780 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.674 kT | heat = -28.233 kT | DeltaE = -27.560 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.003 kT | heat = 21.809 kT | DeltaE = 21.811 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.394 kT | heat = 45.528 kT | DeltaE = 45.920 timestep = 2.500 fs | nsteps = 256 | pseudowork = 2.159 kT | heat = -2.629 kT | DeltaE = -0.470 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.084 kT | heat = -58.011 kT | DeltaE = -56.926 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.025 kT | heat = 23.148 kT | DeltaE = 23.122 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.780 kT | heat = 112.884 kT | DeltaE = 111.102 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.270 kT | heat = 29.373 kT | DeltaE = 29.641 20.090 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.189 kT | heat = 8.315 kT | DeltaE = 8.503 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.361 kT | heat = -2.756 kT | DeltaE = -2.395 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.320 kT | heat = -39.539 kT | DeltaE = -39.219 timestep = 3.000 fs | nsteps = 8 | pseudowork = 2.157 kT | heat = 7.569 kT | DeltaE = 9.726 timestep = 3.000 fs | nsteps = 16 | pseudowork = 2.119 kT | heat = 43.987 kT | DeltaE = 46.106 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.358 kT | heat = 18.572 kT | DeltaE = 19.930 timestep = 3.000 fs | nsteps = 64 | pseudowork = 2.175 kT | heat = 20.911 kT | DeltaE = 23.086 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.431 kT | heat = 86.917 kT | DeltaE = 88.349 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.917 kT | heat = 34.284 kT | DeltaE = 37.202 timestep = 3.000 fs | nsteps = 512 | pseudowork = 4.056 kT | heat = 106.715 kT | DeltaE = 110.770 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.382 kT | heat = 86.021 kT | DeltaE = 89.400 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.428 kT | heat = 31.090 kT | DeltaE = 31.518 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 2.849 kT | heat = 64.791 kT | DeltaE = 67.640 20.087 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.112 kT | heat = 1.150 kT | DeltaE = 2.262 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.634 kT | heat = -28.813 kT | DeltaE = -26.179 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.655 kT | heat = 24.563 kT | DeltaE = 27.218 timestep = 4.000 fs | nsteps = 8 | pseudowork = 5.090 kT | heat = 77.342 kT | DeltaE = 82.432 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.535 kT | heat = 3.884 kT | DeltaE = 6.419 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.504 kT | heat = 78.321 kT | DeltaE = 81.826 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.817 kT | heat = 39.962 kT | DeltaE = 44.779 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.616 kT | heat = 5.592 kT | DeltaE = 10.210 timestep = 4.000 fs | nsteps = 256 | pseudowork = 7.764 kT | heat = 136.378 kT | DeltaE = 144.144 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.544 kT | heat = 28.620 kT | DeltaE = 36.168 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 20.656 kT | heat = 77.762 kT | DeltaE = 98.420 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 33.962 kT | heat = 0.004 kT | DeltaE = 33.972 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 44.606 kT | heat = -29.322 kT | DeltaE = 15.284 20.454 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.347 kT | heat = -21.331 kT | DeltaE = -18.983 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.603 kT | heat = -26.958 kT | DeltaE = -21.355 timestep = 5.000 fs | nsteps = 4 | pseudowork = 5.045 kT | heat = -8.731 kT | DeltaE = -3.685 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.894 kT | heat = 12.207 kT | DeltaE = 17.102 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.296 kT | heat = -3.973 kT | DeltaE = 1.324 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.230 kT | heat = 2.053 kT | DeltaE = 8.283 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.757 kT | heat = 18.738 kT | DeltaE = 22.496 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.885 kT | heat = 36.361 kT | DeltaE = 43.246 timestep = 5.000 fs | nsteps = 256 | pseudowork = 22.948 kT | heat = 95.595 kT | DeltaE = 118.544 timestep = 5.000 fs | nsteps = 512 | pseudowork = 30.033 kT | heat = 65.516 kT | DeltaE = 95.549 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 41.850 kT | heat = 55.670 kT | DeltaE = 97.521 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 93.772 kT | heat = 23.848 kT | DeltaE = 117.620 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 220.292 kT | heat = -129.513 kT | DeltaE = 90.783 20.116 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.325 kT | heat = -19.283 kT | DeltaE = -13.959 timestep = 6.000 fs | nsteps = 2 | pseudowork = 13.425 kT | heat = 28.689 kT | DeltaE = 42.114 timestep = 6.000 fs | nsteps = 4 | pseudowork = 11.150 kT | heat = 82.111 kT | DeltaE = 93.261 timestep = 6.000 fs | nsteps = 8 | pseudowork = 9.114 kT | heat = 18.868 kT | DeltaE = 27.982 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.379 kT | heat = 14.258 kT | DeltaE = 23.638 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.264 kT | heat = 76.347 kT | DeltaE = 87.612 timestep = 6.000 fs | nsteps = 64 | pseudowork = 20.445 kT | heat = 125.020 kT | DeltaE = 145.465 timestep = 6.000 fs | nsteps = 128 | pseudowork = 38.455 kT | heat = 10.211 kT | DeltaE = 48.664 timestep = 6.000 fs | nsteps = 256 | pseudowork = 55.979 kT | heat = -0.929 kT | DeltaE = 55.048 timestep = 6.000 fs | nsteps = 512 | pseudowork = 81.553 kT | heat = -55.583 kT | DeltaE = 25.970 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 149.464 kT | heat = -127.498 kT | DeltaE = 21.965 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 290.085 kT | heat = -141.385 kT | DeltaE = 148.696 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 570.940 kT | heat = -518.276 kT | DeltaE = 52.662 20.076 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.739 kT | heat = -35.828 kT | DeltaE = -26.089 timestep = 7.000 fs | nsteps = 2 | pseudowork = 14.521 kT | heat = 3.931 kT | DeltaE = 18.452 timestep = 7.000 fs | nsteps = 4 | pseudowork = 15.093 kT | heat = 17.226 kT | DeltaE = 32.320 timestep = 7.000 fs | nsteps = 8 | pseudowork = 20.697 kT | heat = 45.492 kT | DeltaE = 66.190 timestep = 7.000 fs | nsteps = 16 | pseudowork = 30.178 kT | heat = 7.079 kT | DeltaE = 37.257 timestep = 7.000 fs | nsteps = 32 | pseudowork = 37.294 kT | heat = 81.641 kT | DeltaE = 118.935 timestep = 7.000 fs | nsteps = 64 | pseudowork = 40.455 kT | heat = 78.733 kT | DeltaE = 119.189 timestep = 7.000 fs | nsteps = 128 | pseudowork = 62.672 kT | heat = 24.628 kT | DeltaE = 87.301 timestep = 7.000 fs | nsteps = 256 | pseudowork = 119.332 kT | heat = -15.521 kT | DeltaE = 103.811 timestep = 7.000 fs | nsteps = 512 | pseudowork = 214.702 kT | heat = -87.911 kT | DeltaE = 126.790 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 398.010 kT | heat = -309.730 kT | DeltaE = 88.277 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 775.354 kT | heat = -680.776 kT | DeltaE = 94.572 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1477.389 kT | heat = -1325.881 kT | DeltaE = 151.500 20.444 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 31.058 kT | heat = 20.346 kT | DeltaE = 51.405 timestep = 8.000 fs | nsteps = 2 | pseudowork = 45.402 kT | heat = 38.030 kT | DeltaE = 83.433 timestep = 8.000 fs | nsteps = 4 | pseudowork = 31.734 kT | heat = 64.173 kT | DeltaE = 95.908 timestep = 8.000 fs | nsteps = 8 | pseudowork = 43.388 kT | heat = 62.103 kT | DeltaE = 105.492 timestep = 8.000 fs | nsteps = 16 | pseudowork = 70.462 kT | heat = 44.927 kT | DeltaE = 115.389 timestep = 8.000 fs | nsteps = 32 | pseudowork = 76.008 kT | heat = 17.163 kT | DeltaE = 93.172 timestep = 8.000 fs | nsteps = 64 | pseudowork = 121.172 kT | heat = -37.845 kT | DeltaE = 83.327 timestep = 8.000 fs | nsteps = 128 | pseudowork = 173.503 kT | heat = -38.303 kT | DeltaE = 135.201 timestep = 8.000 fs | nsteps = 256 | pseudowork = 313.785 kT | heat = -176.469 kT | DeltaE = 137.317 timestep = 8.000 fs | nsteps = 512 | pseudowork = 574.908 kT | heat = -381.862 kT | DeltaE = 193.048 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1079.552 kT | heat = -850.328 kT | DeltaE = 229.225 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2066.522 kT | heat = -1928.810 kT | DeltaE = 137.704 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4198.667 kT | heat = -4015.708 kT | DeltaE = 182.948 20.121 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 49.418 kT | heat = 10.421 kT | DeltaE = 59.840 timestep = 9.000 fs | nsteps = 2 | pseudowork = 36.257 kT | heat = 31.358 kT | DeltaE = 67.615 timestep = 9.000 fs | nsteps = 4 | pseudowork = 61.425 kT | heat = -0.831 kT | DeltaE = 60.595 timestep = 9.000 fs | nsteps = 8 | pseudowork = 111.907 kT | heat = 77.039 kT | DeltaE = 188.946 timestep = 9.000 fs | nsteps = 16 | pseudowork = 112.228 kT | heat = 33.064 kT | DeltaE = 145.292 timestep = 9.000 fs | nsteps = 32 | pseudowork = 147.956 kT | heat = -29.014 kT | DeltaE = 118.943 timestep = 9.000 fs | nsteps = 64 | pseudowork = 219.811 kT | heat = -99.903 kT | DeltaE = 119.910 timestep = 9.000 fs | nsteps = 128 | pseudowork = 434.526 kT | heat = -275.676 kT | DeltaE = 158.852 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.048 s 243.174 s elapsed this iteration GHMC sample 71 / 1000 | accepted 9885 / 10000 (98.850 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = -5.669 kT | DeltaE = -5.676 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.044 kT | heat = -11.965 kT | DeltaE = -12.009 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.088 kT | heat = -7.529 kT | DeltaE = -7.617 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.095 kT | heat = -25.404 kT | DeltaE = -25.498 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.020 kT | heat = -18.804 kT | DeltaE = -18.784 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.146 kT | heat = 4.146 kT | DeltaE = 4.291 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.763 kT | heat = 8.258 kT | DeltaE = 9.020 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.122 kT | heat = 30.650 kT | DeltaE = 31.771 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.928 kT | heat = 86.093 kT | DeltaE = 88.020 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.456 kT | heat = 154.846 kT | DeltaE = 160.301 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.483 kT | heat = 0.093 kT | DeltaE = 8.577 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.002 kT | heat = 87.011 kT | DeltaE = 102.016 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 23.667 kT | heat = 28.052 kT | DeltaE = 51.722 20.082 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.026 kT | heat = 8.638 kT | DeltaE = 8.612 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.047 kT | heat = 0.568 kT | DeltaE = 0.521 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.092 kT | heat = -11.237 kT | DeltaE = -11.329 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.149 kT | heat = -11.867 kT | DeltaE = -12.016 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.112 kT | heat = 7.433 kT | DeltaE = 7.321 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.191 kT | heat = 31.646 kT | DeltaE = 31.838 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.355 kT | heat = 114.713 kT | DeltaE = 115.068 timestep = 1.000 fs | nsteps = 128 | pseudowork = -1.199 kT | heat = 147.864 kT | DeltaE = 146.665 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.231 kT | heat = 104.640 kT | DeltaE = 103.409 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.317 kT | heat = 71.190 kT | DeltaE = 70.874 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.919 kT | heat = 207.301 kT | DeltaE = 205.387 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -2.143 kT | heat = 126.516 kT | DeltaE = 124.378 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.138 kT | heat = 85.095 kT | DeltaE = 86.235 20.089 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.045 kT | heat = 1.466 kT | DeltaE = 1.422 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.041 kT | heat = 16.070 kT | DeltaE = 16.030 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.060 kT | heat = 30.545 kT | DeltaE = 30.604 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.323 kT | heat = 11.849 kT | DeltaE = 12.172 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.138 kT | heat = 24.735 kT | DeltaE = 24.873 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.111 kT | heat = 65.384 kT | DeltaE = 65.495 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.348 kT | heat = 53.261 kT | DeltaE = 53.609 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.034 kT | heat = 74.401 kT | DeltaE = 74.436 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.198 kT | heat = 103.052 kT | DeltaE = 102.856 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.500 kT | heat = 101.320 kT | DeltaE = 101.821 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.094 kT | heat = 95.051 kT | DeltaE = 95.147 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.474 kT | heat = 64.633 kT | DeltaE = 64.159 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -5.292 kT | heat = 80.093 kT | DeltaE = 74.800 20.095 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.010 kT | heat = -7.896 kT | DeltaE = -7.905 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.034 kT | heat = 4.958 kT | DeltaE = 4.924 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.194 kT | heat = -16.006 kT | DeltaE = -16.200 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.279 kT | heat = -4.257 kT | DeltaE = -4.536 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.213 kT | heat = -5.935 kT | DeltaE = -6.148 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.212 kT | heat = 66.945 kT | DeltaE = 67.158 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.932 kT | heat = 154.345 kT | DeltaE = 155.278 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.180 kT | heat = 95.575 kT | DeltaE = 95.758 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.007 kT | heat = 122.182 kT | DeltaE = 122.176 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.703 kT | heat = 10.836 kT | DeltaE = 9.135 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.875 kT | heat = 81.844 kT | DeltaE = 77.971 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.917 kT | heat = 83.283 kT | DeltaE = 79.368 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -7.160 kT | heat = 126.446 kT | DeltaE = 119.288 20.091 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.143 kT | heat = 6.419 kT | DeltaE = 6.275 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.185 kT | heat = 6.963 kT | DeltaE = 6.778 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.277 kT | heat = -8.966 kT | DeltaE = -9.243 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.809 kT | heat = 2.392 kT | DeltaE = 3.200 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.725 kT | heat = 5.721 kT | DeltaE = 6.446 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.330 kT | heat = 28.518 kT | DeltaE = 28.848 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.274 kT | heat = 99.281 kT | DeltaE = 100.555 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.092 kT | heat = 96.704 kT | DeltaE = 96.794 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.749 kT | heat = 101.817 kT | DeltaE = 101.067 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.669 kT | heat = 81.186 kT | DeltaE = 78.518 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -3.315 kT | heat = 94.348 kT | DeltaE = 91.029 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.720 kT | heat = 123.768 kT | DeltaE = 123.046 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.766 kT | heat = 83.120 kT | DeltaE = 80.347 20.085 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.163 kT | heat = 4.317 kT | DeltaE = 4.153 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.406 kT | heat = 13.719 kT | DeltaE = 13.313 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.256 kT | heat = 11.389 kT | DeltaE = 11.644 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.222 kT | heat = 11.790 kT | DeltaE = 12.012 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.303 kT | heat = 62.803 kT | DeltaE = 63.106 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.722 kT | heat = 90.215 kT | DeltaE = 91.936 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.910 kT | heat = 163.329 kT | DeltaE = 165.238 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.414 kT | heat = 114.143 kT | DeltaE = 113.728 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.890 kT | heat = 88.187 kT | DeltaE = 87.297 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.133 kT | heat = 80.926 kT | DeltaE = 82.059 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.960 kT | heat = 148.648 kT | DeltaE = 152.613 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 9.491 kT | heat = 145.075 kT | DeltaE = 154.569 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 11.860 kT | heat = 135.312 kT | DeltaE = 147.178 20.442 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.378 kT | heat = -5.354 kT | DeltaE = -5.732 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.477 kT | heat = 8.020 kT | DeltaE = 8.497 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.532 kT | heat = -6.627 kT | DeltaE = -6.095 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.576 kT | heat = 70.394 kT | DeltaE = 72.971 timestep = 4.000 fs | nsteps = 16 | pseudowork = 4.390 kT | heat = 94.978 kT | DeltaE = 99.368 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.758 kT | heat = 104.543 kT | DeltaE = 108.300 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.071 kT | heat = 47.875 kT | DeltaE = 48.946 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.315 kT | heat = 87.863 kT | DeltaE = 89.176 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.692 kT | heat = 79.629 kT | DeltaE = 82.320 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.482 kT | heat = 165.947 kT | DeltaE = 175.430 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 17.196 kT | heat = 71.137 kT | DeltaE = 88.339 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 18.862 kT | heat = 43.460 kT | DeltaE = 62.325 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 52.340 kT | heat = 72.849 kT | DeltaE = 125.192 20.078 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.268 kT | heat = -24.409 kT | DeltaE = -24.676 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.278 kT | heat = -16.745 kT | DeltaE = -16.467 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.560 kT | heat = 9.206 kT | DeltaE = 9.766 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.648 kT | heat = 55.185 kT | DeltaE = 57.833 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.149 kT | heat = 108.263 kT | DeltaE = 112.413 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.053 kT | heat = 86.283 kT | DeltaE = 90.336 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.542 kT | heat = 92.809 kT | DeltaE = 100.351 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.829 kT | heat = 49.248 kT | DeltaE = 61.078 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.111 kT | heat = 77.912 kT | DeltaE = 94.025 timestep = 5.000 fs | nsteps = 512 | pseudowork = 26.726 kT | heat = 102.121 kT | DeltaE = 128.850 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 54.387 kT | heat = 14.150 kT | DeltaE = 68.542 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 93.847 kT | heat = 6.886 kT | DeltaE = 100.742 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 176.012 kT | heat = -65.377 kT | DeltaE = 110.645 20.056 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.048 kT | heat = 41.000 kT | DeltaE = 45.048 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.650 kT | heat = 27.297 kT | DeltaE = 32.946 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.409 kT | heat = 46.596 kT | DeltaE = 50.006 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.138 kT | heat = 83.029 kT | DeltaE = 93.167 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.248 kT | heat = 94.101 kT | DeltaE = 104.350 timestep = 6.000 fs | nsteps = 32 | pseudowork = 9.651 kT | heat = 142.519 kT | DeltaE = 152.170 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.742 kT | heat = 164.689 kT | DeltaE = 179.430 timestep = 6.000 fs | nsteps = 128 | pseudowork = 23.656 kT | heat = 78.824 kT | DeltaE = 102.480 timestep = 6.000 fs | nsteps = 256 | pseudowork = 35.662 kT | heat = 118.144 kT | DeltaE = 153.807 timestep = 6.000 fs | nsteps = 512 | pseudowork = 61.744 kT | heat = 141.181 kT | DeltaE = 202.927 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 116.677 kT | heat = 40.490 kT | DeltaE = 157.172 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 281.453 kT | heat = -54.072 kT | DeltaE = 227.387 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 555.890 kT | heat = -506.687 kT | DeltaE = 49.211 20.475 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 2.528 kT | heat = -5.795 kT | DeltaE = -3.267 timestep = 7.000 fs | nsteps = 2 | pseudowork = 9.523 kT | heat = 55.215 kT | DeltaE = 64.738 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.619 kT | heat = 85.553 kT | DeltaE = 93.172 timestep = 7.000 fs | nsteps = 8 | pseudowork = 17.164 kT | heat = 91.785 kT | DeltaE = 108.949 timestep = 7.000 fs | nsteps = 16 | pseudowork = 13.264 kT | heat = 47.330 kT | DeltaE = 60.594 timestep = 7.000 fs | nsteps = 32 | pseudowork = 32.549 kT | heat = 34.415 kT | DeltaE = 66.964 timestep = 7.000 fs | nsteps = 64 | pseudowork = 44.627 kT | heat = 46.638 kT | DeltaE = 91.264 timestep = 7.000 fs | nsteps = 128 | pseudowork = 75.992 kT | heat = 118.181 kT | DeltaE = 194.171 timestep = 7.000 fs | nsteps = 256 | pseudowork = 122.561 kT | heat = 81.080 kT | DeltaE = 203.638 timestep = 7.000 fs | nsteps = 512 | pseudowork = 196.128 kT | heat = -49.156 kT | DeltaE = 146.970 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 343.448 kT | heat = -191.076 kT | DeltaE = 152.369 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 696.308 kT | heat = -526.115 kT | DeltaE = 170.195 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1441.202 kT | heat = -1295.836 kT | DeltaE = 145.369 20.060 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 14.638 kT | heat = -5.484 kT | DeltaE = 9.154 timestep = 8.000 fs | nsteps = 2 | pseudowork = 11.744 kT | heat = 8.022 kT | DeltaE = 19.766 timestep = 8.000 fs | nsteps = 4 | pseudowork = 25.081 kT | heat = 119.691 kT | DeltaE = 144.772 timestep = 8.000 fs | nsteps = 8 | pseudowork = 26.649 kT | heat = 74.147 kT | DeltaE = 100.795 timestep = 8.000 fs | nsteps = 16 | pseudowork = 36.831 kT | heat = 131.792 kT | DeltaE = 168.623 timestep = 8.000 fs | nsteps = 32 | pseudowork = 55.880 kT | heat = 99.349 kT | DeltaE = 155.229 timestep = 8.000 fs | nsteps = 64 | pseudowork = 95.151 kT | heat = 45.236 kT | DeltaE = 140.388 timestep = 8.000 fs | nsteps = 128 | pseudowork = 151.806 kT | heat = 28.504 kT | DeltaE = 180.312 timestep = 8.000 fs | nsteps = 256 | pseudowork = 278.809 kT | heat = -75.594 kT | DeltaE = 203.218 timestep = 8.000 fs | nsteps = 512 | pseudowork = 537.571 kT | heat = -301.006 kT | DeltaE = 236.569 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1064.718 kT | heat = -900.223 kT | DeltaE = 164.501 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2093.423 kT | heat = -1833.813 kT | DeltaE = 259.620 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4237.498 kT | heat = -3947.402 kT | DeltaE = 290.104 20.065 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 27.309 kT | heat = 46.195 kT | DeltaE = 73.503 timestep = 9.000 fs | nsteps = 2 | pseudowork = 33.684 kT | heat = 53.009 kT | DeltaE = 86.693 timestep = 9.000 fs | nsteps = 4 | pseudowork = 44.513 kT | heat = 118.270 kT | DeltaE = 162.783 timestep = 9.000 fs | nsteps = 8 | pseudowork = 50.908 kT | heat = 122.181 kT | DeltaE = 173.088 timestep = 9.000 fs | nsteps = 16 | pseudowork = 90.687 kT | heat = 212.364 kT | DeltaE = 303.050 timestep = 9.000 fs | nsteps = 32 | pseudowork = 112.268 kT | heat = 134.035 kT | DeltaE = 246.302 timestep = 9.000 fs | nsteps = 64 | pseudowork = 202.879 kT | heat = 66.248 kT | DeltaE = 269.126 timestep = 9.000 fs | nsteps = 128 | pseudowork = 378.393 kT | heat = -126.624 kT | DeltaE = 251.767 timestep = 9.000 fs | nsteps = 256 | pseudowork = 734.504 kT | heat = -482.803 kT | DeltaE = 251.699 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1504.092 kT | heat = -1296.803 kT | DeltaE = 207.287 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.414 s 242.290 s elapsed this iteration GHMC sample 72 / 1000 | accepted 9890 / 10000 (98.900 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.027 kT | heat = 4.846 kT | DeltaE = 4.819 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.006 kT | heat = 14.116 kT | DeltaE = 14.121 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.061 kT | heat = 10.386 kT | DeltaE = 10.324 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.131 kT | heat = 0.555 kT | DeltaE = 0.423 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.034 kT | heat = 18.059 kT | DeltaE = 18.024 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.325 kT | heat = -5.560 kT | DeltaE = -5.236 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.432 kT | heat = -11.759 kT | DeltaE = -11.328 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.065 kT | heat = 57.089 kT | DeltaE = 58.151 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.023 kT | heat = 24.939 kT | DeltaE = 26.959 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.535 kT | heat = 9.585 kT | DeltaE = 13.117 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.778 kT | heat = 55.898 kT | DeltaE = 64.674 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 16.347 kT | heat = 48.280 kT | DeltaE = 64.624 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 26.961 kT | heat = -1.330 kT | DeltaE = 25.622 20.091 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.016 kT | heat = -4.315 kT | DeltaE = -4.331 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.031 kT | heat = 15.071 kT | DeltaE = 15.040 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.083 kT | heat = -6.128 kT | DeltaE = -6.212 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.148 kT | heat = -7.032 kT | DeltaE = -7.180 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.354 kT | heat = -38.481 kT | DeltaE = -38.836 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.612 kT | heat = -17.699 kT | DeltaE = -18.312 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.011 kT | heat = 42.343 kT | DeltaE = 42.354 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.321 kT | heat = -35.652 kT | DeltaE = -35.974 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.692 kT | heat = -8.892 kT | DeltaE = -9.586 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.897 kT | heat = 34.996 kT | DeltaE = 34.096 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.875 kT | heat = -10.088 kT | DeltaE = -9.214 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.850 kT | heat = 40.140 kT | DeltaE = 41.985 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -1.079 kT | heat = -29.916 kT | DeltaE = -31.007 20.101 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.020 kT | heat = 6.728 kT | DeltaE = 6.708 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.031 kT | heat = 9.770 kT | DeltaE = 9.738 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.016 kT | heat = -30.156 kT | DeltaE = -30.172 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.240 kT | heat = -26.471 kT | DeltaE = -26.710 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.078 kT | heat = -58.235 kT | DeltaE = -58.313 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.061 kT | heat = -31.124 kT | DeltaE = -31.062 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.026 kT | heat = 6.881 kT | DeltaE = 6.854 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.475 kT | heat = 5.091 kT | DeltaE = 4.617 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.300 kT | heat = -12.761 kT | DeltaE = -14.061 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.892 kT | heat = 23.256 kT | DeltaE = 22.366 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.535 kT | heat = 66.045 kT | DeltaE = 64.513 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.017 kT | heat = -6.720 kT | DeltaE = -8.732 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -4.299 kT | heat = 55.493 kT | DeltaE = 51.199 20.468 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.087 kT | heat = -2.152 kT | DeltaE = -2.240 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.192 kT | heat = 27.615 kT | DeltaE = 27.423 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.254 kT | heat = -23.176 kT | DeltaE = -23.431 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.471 kT | heat = -34.873 kT | DeltaE = -35.344 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.471 kT | heat = -30.695 kT | DeltaE = -31.167 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.093 kT | heat = 41.905 kT | DeltaE = 41.810 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.094 kT | heat = 19.342 kT | DeltaE = 19.247 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.612 kT | heat = 69.957 kT | DeltaE = 70.567 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.313 kT | heat = -15.370 kT | DeltaE = -15.058 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.857 kT | heat = 15.819 kT | DeltaE = 16.672 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.503 kT | heat = 44.455 kT | DeltaE = 43.945 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.932 kT | heat = 12.869 kT | DeltaE = 10.924 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.497 kT | heat = 15.882 kT | DeltaE = 14.364 20.094 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.036 kT | heat = 8.437 kT | DeltaE = 8.401 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.151 kT | heat = 7.111 kT | DeltaE = 6.959 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.283 kT | heat = 2.129 kT | DeltaE = 1.846 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.433 kT | heat = -5.197 kT | DeltaE = -5.630 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.162 kT | heat = 6.665 kT | DeltaE = 6.503 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.355 kT | heat = 70.382 kT | DeltaE = 71.737 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.046 kT | heat = 9.030 kT | DeltaE = 8.984 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.203 kT | heat = 4.751 kT | DeltaE = 4.953 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.575 kT | heat = -35.854 kT | DeltaE = -36.428 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.157 kT | heat = -101.974 kT | DeltaE = -102.131 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.486 kT | heat = -11.778 kT | DeltaE = -8.291 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 6.544 kT | heat = 56.246 kT | DeltaE = 62.793 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 5.342 kT | heat = -5.330 kT | DeltaE = 0.017 20.107 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.309 kT | heat = -23.615 kT | DeltaE = -23.925 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.251 kT | heat = -9.238 kT | DeltaE = -9.490 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.033 kT | heat = 4.714 kT | DeltaE = 4.681 timestep = 3.000 fs | nsteps = 8 | pseudowork = -1.075 kT | heat = 27.378 kT | DeltaE = 26.303 timestep = 3.000 fs | nsteps = 16 | pseudowork = -1.091 kT | heat = -4.746 kT | DeltaE = -5.837 timestep = 3.000 fs | nsteps = 32 | pseudowork = -1.108 kT | heat = -45.210 kT | DeltaE = -46.319 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.394 kT | heat = 9.182 kT | DeltaE = 8.788 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.305 kT | heat = 2.177 kT | DeltaE = 1.871 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.693 kT | heat = 68.914 kT | DeltaE = 68.222 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.890 kT | heat = 1.540 kT | DeltaE = 3.430 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 0.702 kT | heat = -28.455 kT | DeltaE = -27.755 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.537 kT | heat = -60.808 kT | DeltaE = -59.270 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 5.796 kT | heat = -61.061 kT | DeltaE = -55.265 20.462 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.102 kT | heat = -17.509 kT | DeltaE = -17.610 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.131 kT | heat = -28.220 kT | DeltaE = -28.089 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.788 kT | heat = -26.013 kT | DeltaE = -27.802 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.193 kT | heat = -1.730 kT | DeltaE = -1.537 timestep = 4.000 fs | nsteps = 16 | pseudowork = -2.292 kT | heat = 13.912 kT | DeltaE = 11.620 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.477 kT | heat = 64.751 kT | DeltaE = 66.228 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.262 kT | heat = 10.158 kT | DeltaE = 10.420 timestep = 4.000 fs | nsteps = 128 | pseudowork = -0.109 kT | heat = 5.325 kT | DeltaE = 5.216 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.063 kT | heat = 86.038 kT | DeltaE = 88.102 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.251 kT | heat = 25.490 kT | DeltaE = 30.741 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 4.478 kT | heat = -83.089 kT | DeltaE = -78.610 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 21.319 kT | heat = -29.610 kT | DeltaE = -8.293 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 27.244 kT | heat = 53.610 kT | DeltaE = 80.848 20.102 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.262 kT | heat = 2.632 kT | DeltaE = 3.894 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.982 kT | heat = 41.377 kT | DeltaE = 43.359 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.952 kT | heat = 27.146 kT | DeltaE = 31.098 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.149 kT | heat = 23.852 kT | DeltaE = 28.001 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.288 kT | heat = 62.437 kT | DeltaE = 65.725 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.161 kT | heat = 36.972 kT | DeltaE = 42.132 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.852 kT | heat = 32.974 kT | DeltaE = 40.826 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.268 kT | heat = 37.596 kT | DeltaE = 44.863 timestep = 5.000 fs | nsteps = 256 | pseudowork = 10.797 kT | heat = 34.961 kT | DeltaE = 45.755 timestep = 5.000 fs | nsteps = 512 | pseudowork = 15.465 kT | heat = -34.755 kT | DeltaE = -19.294 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 41.281 kT | heat = -18.028 kT | DeltaE = 23.250 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 92.943 kT | heat = -16.287 kT | DeltaE = 76.656 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 177.714 kT | heat = -140.276 kT | DeltaE = 37.436 20.097 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.206 kT | heat = -2.601 kT | DeltaE = -1.396 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.612 kT | heat = -0.482 kT | DeltaE = 4.130 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.420 kT | heat = 75.897 kT | DeltaE = 80.317 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.054 kT | heat = 82.996 kT | DeltaE = 91.049 timestep = 6.000 fs | nsteps = 16 | pseudowork = 16.559 kT | heat = 90.752 kT | DeltaE = 107.309 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.524 kT | heat = 33.368 kT | DeltaE = 43.891 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.762 kT | heat = 45.460 kT | DeltaE = 60.221 timestep = 6.000 fs | nsteps = 128 | pseudowork = 19.950 kT | heat = 1.651 kT | DeltaE = 21.599 timestep = 6.000 fs | nsteps = 256 | pseudowork = 35.798 kT | heat = -0.654 kT | DeltaE = 35.140 timestep = 6.000 fs | nsteps = 512 | pseudowork = 58.358 kT | heat = -8.382 kT | DeltaE = 49.971 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 145.981 kT | heat = 14.473 kT | DeltaE = 160.451 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 292.185 kT | heat = -314.803 kT | DeltaE = -22.617 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 568.784 kT | heat = -545.964 kT | DeltaE = 22.820 20.476 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.271 kT | heat = -25.816 kT | DeltaE = -19.545 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.040 kT | heat = -13.867 kT | DeltaE = -5.827 timestep = 7.000 fs | nsteps = 4 | pseudowork = 18.478 kT | heat = 65.779 kT | DeltaE = 84.257 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.883 kT | heat = 39.494 kT | DeltaE = 53.377 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.648 kT | heat = 75.952 kT | DeltaE = 91.600 timestep = 7.000 fs | nsteps = 32 | pseudowork = 23.001 kT | heat = 92.265 kT | DeltaE = 115.266 timestep = 7.000 fs | nsteps = 64 | pseudowork = 23.672 kT | heat = 23.427 kT | DeltaE = 47.099 timestep = 7.000 fs | nsteps = 128 | pseudowork = 54.107 kT | heat = 118.908 kT | DeltaE = 173.014 timestep = 7.000 fs | nsteps = 256 | pseudowork = 105.169 kT | heat = 107.482 kT | DeltaE = 212.651 timestep = 7.000 fs | nsteps = 512 | pseudowork = 177.671 kT | heat = -120.638 kT | DeltaE = 57.032 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 362.234 kT | heat = -204.644 kT | DeltaE = 157.589 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 673.769 kT | heat = -631.748 kT | DeltaE = 42.015 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1395.709 kT | heat = -1234.564 kT | DeltaE = 161.139 20.091 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.838 kT | heat = 43.149 kT | DeltaE = 59.987 timestep = 8.000 fs | nsteps = 2 | pseudowork = 18.847 kT | heat = 60.840 kT | DeltaE = 79.688 timestep = 8.000 fs | nsteps = 4 | pseudowork = 31.802 kT | heat = 55.195 kT | DeltaE = 86.996 timestep = 8.000 fs | nsteps = 8 | pseudowork = 29.921 kT | heat = 40.431 kT | DeltaE = 70.352 timestep = 8.000 fs | nsteps = 16 | pseudowork = 35.838 kT | heat = 76.658 kT | DeltaE = 112.496 timestep = 8.000 fs | nsteps = 32 | pseudowork = 53.250 kT | heat = 109.556 kT | DeltaE = 162.805 timestep = 8.000 fs | nsteps = 64 | pseudowork = 98.867 kT | heat = 117.515 kT | DeltaE = 216.382 timestep = 8.000 fs | nsteps = 128 | pseudowork = 159.218 kT | heat = 3.087 kT | DeltaE = 162.305 timestep = 8.000 fs | nsteps = 256 | pseudowork = 294.757 kT | heat = -88.317 kT | DeltaE = 206.440 timestep = 8.000 fs | nsteps = 512 | pseudowork = 568.652 kT | heat = -396.499 kT | DeltaE = 172.152 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1058.631 kT | heat = -959.045 kT | DeltaE = 99.583 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2164.489 kT | heat = -2072.326 kT | DeltaE = 92.160 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4199.810 kT | heat = -3987.727 kT | DeltaE = 212.082 20.101 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 28.004 kT | heat = -0.638 kT | DeltaE = 27.366 timestep = 9.000 fs | nsteps = 2 | pseudowork = 34.582 kT | heat = 26.471 kT | DeltaE = 61.053 timestep = 9.000 fs | nsteps = 4 | pseudowork = 55.078 kT | heat = 81.437 kT | DeltaE = 136.516 timestep = 9.000 fs | nsteps = 8 | pseudowork = 54.428 kT | heat = 29.525 kT | DeltaE = 83.953 timestep = 9.000 fs | nsteps = 16 | pseudowork = 83.322 kT | heat = 51.053 kT | DeltaE = 134.375 timestep = 9.000 fs | nsteps = 32 | pseudowork = 121.822 kT | heat = -16.413 kT | DeltaE = 105.409 timestep = 9.000 fs | nsteps = 64 | pseudowork = 219.588 kT | heat = -84.507 kT | DeltaE = 135.082 timestep = 9.000 fs | nsteps = 128 | pseudowork = 355.329 kT | heat = -209.226 kT | DeltaE = 146.101 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.357 s 242.846 s elapsed this iteration GHMC sample 73 / 1000 | accepted 9882 / 10000 (98.820 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.025 kT | heat = -11.650 kT | DeltaE = -11.625 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.033 kT | heat = -16.172 kT | DeltaE = -16.140 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.039 kT | heat = -8.517 kT | DeltaE = -8.478 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.159 kT | heat = -23.091 kT | DeltaE = -22.933 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.286 kT | heat = -37.001 kT | DeltaE = -36.716 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.459 kT | heat = -40.299 kT | DeltaE = -39.841 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.250 kT | heat = -13.609 kT | DeltaE = -12.358 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.734 kT | heat = -18.736 kT | DeltaE = -17.001 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.461 kT | heat = 2.068 kT | DeltaE = 4.530 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.307 kT | heat = 0.355 kT | DeltaE = 3.663 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.904 kT | heat = 64.126 kT | DeltaE = 70.032 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.580 kT | heat = -26.367 kT | DeltaE = -14.789 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 21.707 kT | heat = -17.375 kT | DeltaE = 4.334 20.072 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.021 kT | heat = 8.550 kT | DeltaE = 8.571 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.070 kT | heat = 10.735 kT | DeltaE = 10.805 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.124 kT | heat = 25.972 kT | DeltaE = 26.096 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.206 kT | heat = 10.683 kT | DeltaE = 10.889 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.251 kT | heat = 12.928 kT | DeltaE = 13.179 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.627 kT | heat = -33.869 kT | DeltaE = -33.242 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.300 kT | heat = 2.652 kT | DeltaE = 2.952 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.118 kT | heat = -12.418 kT | DeltaE = -12.300 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.715 kT | heat = 33.011 kT | DeltaE = 33.724 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.007 kT | heat = 15.843 kT | DeltaE = 15.847 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.304 kT | heat = 24.090 kT | DeltaE = 26.392 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.045 kT | heat = 58.143 kT | DeltaE = 63.188 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 8.655 kT | heat = -30.381 kT | DeltaE = -21.728 20.054 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.053 kT | heat = -1.244 kT | DeltaE = -1.191 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.150 kT | heat = -29.503 kT | DeltaE = -29.352 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.343 kT | heat = -31.827 kT | DeltaE = -31.483 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.380 kT | heat = -57.280 kT | DeltaE = -56.900 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.274 kT | heat = -34.923 kT | DeltaE = -34.650 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.832 kT | heat = -36.726 kT | DeltaE = -35.895 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.639 kT | heat = 13.735 kT | DeltaE = 14.375 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.938 kT | heat = -12.440 kT | DeltaE = -11.502 timestep = 1.500 fs | nsteps = 256 | pseudowork = 2.072 kT | heat = 35.199 kT | DeltaE = 37.269 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.322 kT | heat = -52.608 kT | DeltaE = -51.288 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.765 kT | heat = -48.270 kT | DeltaE = -46.506 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.600 kT | heat = 29.731 kT | DeltaE = 32.328 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.958 kT | heat = -20.502 kT | DeltaE = -23.465 20.026 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.166 kT | heat = -23.391 kT | DeltaE = -23.225 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.385 kT | heat = -26.741 kT | DeltaE = -26.356 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.842 kT | heat = 7.079 kT | DeltaE = 7.922 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.209 kT | heat = 19.863 kT | DeltaE = 20.072 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.342 kT | heat = -5.360 kT | DeltaE = -5.019 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.086 kT | heat = -50.260 kT | DeltaE = -50.346 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.453 kT | heat = -1.649 kT | DeltaE = -1.196 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.729 kT | heat = -22.617 kT | DeltaE = -21.888 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.903 kT | heat = -31.011 kT | DeltaE = -30.111 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.320 kT | heat = -13.790 kT | DeltaE = -12.473 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 1.886 kT | heat = 19.328 kT | DeltaE = 21.209 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 4.861 kT | heat = 26.601 kT | DeltaE = 31.448 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 5.888 kT | heat = 7.080 kT | DeltaE = 12.956 20.027 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.411 kT | heat = -8.514 kT | DeltaE = -8.103 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.865 kT | heat = -18.330 kT | DeltaE = -17.465 timestep = 2.500 fs | nsteps = 4 | pseudowork = 1.243 kT | heat = 2.376 kT | DeltaE = 3.619 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.172 kT | heat = -3.279 kT | DeltaE = -3.451 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.758 kT | heat = 30.195 kT | DeltaE = 30.952 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.586 kT | heat = 67.345 kT | DeltaE = 68.931 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.393 kT | heat = 25.840 kT | DeltaE = 27.233 timestep = 2.500 fs | nsteps = 128 | pseudowork = 2.425 kT | heat = -3.713 kT | DeltaE = -1.286 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.355 kT | heat = 32.755 kT | DeltaE = 34.111 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.505 kT | heat = -48.371 kT | DeltaE = -45.865 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 4.592 kT | heat = 4.872 kT | DeltaE = 9.469 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.877 kT | heat = -15.997 kT | DeltaE = -14.111 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.178 kT | heat = 162.194 kT | DeltaE = 164.386 20.247 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.389 kT | heat = 10.366 kT | DeltaE = 10.754 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.928 kT | heat = -24.322 kT | DeltaE = -23.394 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.991 kT | heat = 7.341 kT | DeltaE = 8.333 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.295 kT | heat = 14.799 kT | DeltaE = 15.094 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.624 kT | heat = 13.759 kT | DeltaE = 14.383 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.677 kT | heat = -17.212 kT | DeltaE = -16.535 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.536 kT | heat = 41.896 kT | DeltaE = 41.360 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.528 kT | heat = 7.789 kT | DeltaE = 7.263 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.025 kT | heat = 28.470 kT | DeltaE = 28.444 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.906 kT | heat = 43.602 kT | DeltaE = 45.507 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.932 kT | heat = 14.007 kT | DeltaE = 16.933 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.271 kT | heat = -46.216 kT | DeltaE = -41.943 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 9.157 kT | heat = -37.566 kT | DeltaE = -28.406 20.046 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.134 kT | heat = -17.772 kT | DeltaE = -16.638 timestep = 4.000 fs | nsteps = 2 | pseudowork = 3.111 kT | heat = 4.545 kT | DeltaE = 7.656 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.200 kT | heat = 17.937 kT | DeltaE = 20.137 timestep = 4.000 fs | nsteps = 8 | pseudowork = 3.828 kT | heat = -26.053 kT | DeltaE = -22.225 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.625 kT | heat = -7.863 kT | DeltaE = -6.237 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.263 kT | heat = -24.501 kT | DeltaE = -24.238 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.868 kT | heat = 12.343 kT | DeltaE = 14.212 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.965 kT | heat = 52.065 kT | DeltaE = 54.032 timestep = 4.000 fs | nsteps = 256 | pseudowork = 0.284 kT | heat = 58.657 kT | DeltaE = 58.942 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.719 kT | heat = 51.883 kT | DeltaE = 60.604 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 13.442 kT | heat = 57.228 kT | DeltaE = 70.671 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 21.968 kT | heat = -63.193 kT | DeltaE = -41.224 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 53.550 kT | heat = 62.350 kT | DeltaE = 115.907 20.115 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 3.130 kT | heat = -7.742 kT | DeltaE = -4.613 timestep = 5.000 fs | nsteps = 2 | pseudowork = 6.393 kT | heat = -10.360 kT | DeltaE = -3.967 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.240 kT | heat = 22.683 kT | DeltaE = 25.923 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.933 kT | heat = 47.076 kT | DeltaE = 52.009 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.483 kT | heat = 41.679 kT | DeltaE = 43.163 timestep = 5.000 fs | nsteps = 32 | pseudowork = 1.375 kT | heat = -64.432 kT | DeltaE = -63.058 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.822 kT | heat = 1.382 kT | DeltaE = 6.202 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.692 kT | heat = -22.022 kT | DeltaE = -15.332 timestep = 5.000 fs | nsteps = 256 | pseudowork = 19.726 kT | heat = 85.801 kT | DeltaE = 105.526 timestep = 5.000 fs | nsteps = 512 | pseudowork = 25.901 kT | heat = -47.698 kT | DeltaE = -21.797 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 55.819 kT | heat = -1.429 kT | DeltaE = 54.392 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 92.326 kT | heat = 1.609 kT | DeltaE = 93.942 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 173.504 kT | heat = -45.596 kT | DeltaE = 127.913 20.447 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 10.506 kT | heat = 35.571 kT | DeltaE = 46.076 timestep = 6.000 fs | nsteps = 2 | pseudowork = 15.486 kT | heat = 17.581 kT | DeltaE = 33.067 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.624 kT | heat = 24.951 kT | DeltaE = 32.575 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.363 kT | heat = 4.383 kT | DeltaE = 10.746 timestep = 6.000 fs | nsteps = 16 | pseudowork = 11.578 kT | heat = 32.999 kT | DeltaE = 44.576 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.767 kT | heat = 30.502 kT | DeltaE = 44.269 timestep = 6.000 fs | nsteps = 64 | pseudowork = 12.480 kT | heat = 47.353 kT | DeltaE = 59.834 timestep = 6.000 fs | nsteps = 128 | pseudowork = 12.848 kT | heat = 16.018 kT | DeltaE = 28.866 timestep = 6.000 fs | nsteps = 256 | pseudowork = 24.679 kT | heat = 39.340 kT | DeltaE = 64.018 timestep = 6.000 fs | nsteps = 512 | pseudowork = 59.496 kT | heat = -59.712 kT | DeltaE = -0.216 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 125.614 kT | heat = -12.639 kT | DeltaE = 112.975 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 283.714 kT | heat = -116.413 kT | DeltaE = 167.297 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 528.907 kT | heat = -513.503 kT | DeltaE = 15.396 20.026 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 14.005 kT | heat = 7.723 kT | DeltaE = 21.729 timestep = 7.000 fs | nsteps = 2 | pseudowork = 17.811 kT | heat = 35.029 kT | DeltaE = 52.840 timestep = 7.000 fs | nsteps = 4 | pseudowork = 14.540 kT | heat = 27.979 kT | DeltaE = 42.519 timestep = 7.000 fs | nsteps = 8 | pseudowork = 16.845 kT | heat = 44.289 kT | DeltaE = 61.133 timestep = 7.000 fs | nsteps = 16 | pseudowork = 21.363 kT | heat = 79.165 kT | DeltaE = 100.528 timestep = 7.000 fs | nsteps = 32 | pseudowork = 33.668 kT | heat = 22.186 kT | DeltaE = 55.853 timestep = 7.000 fs | nsteps = 64 | pseudowork = 50.600 kT | heat = 91.001 kT | DeltaE = 141.599 timestep = 7.000 fs | nsteps = 128 | pseudowork = 64.143 kT | heat = -10.658 kT | DeltaE = 53.484 timestep = 7.000 fs | nsteps = 256 | pseudowork = 130.754 kT | heat = 39.392 kT | DeltaE = 170.146 timestep = 7.000 fs | nsteps = 512 | pseudowork = 212.865 kT | heat = -124.187 kT | DeltaE = 88.679 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 366.858 kT | heat = -294.713 kT | DeltaE = 72.146 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 772.586 kT | heat = -655.821 kT | DeltaE = 116.766 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1532.101 kT | heat = -1448.545 kT | DeltaE = 83.554 20.033 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 31.651 kT | heat = 19.996 kT | DeltaE = 51.647 timestep = 8.000 fs | nsteps = 2 | pseudowork = 24.352 kT | heat = 74.248 kT | DeltaE = 98.600 timestep = 8.000 fs | nsteps = 4 | pseudowork = 31.360 kT | heat = 65.085 kT | DeltaE = 96.445 timestep = 8.000 fs | nsteps = 8 | pseudowork = 38.299 kT | heat = 41.389 kT | DeltaE = 79.688 timestep = 8.000 fs | nsteps = 16 | pseudowork = 47.008 kT | heat = 58.111 kT | DeltaE = 105.118 timestep = 8.000 fs | nsteps = 32 | pseudowork = 65.277 kT | heat = 54.056 kT | DeltaE = 119.334 timestep = 8.000 fs | nsteps = 64 | pseudowork = 93.524 kT | heat = 0.685 kT | DeltaE = 94.209 timestep = 8.000 fs | nsteps = 128 | pseudowork = 164.146 kT | heat = -60.689 kT | DeltaE = 103.455 timestep = 8.000 fs | nsteps = 256 | pseudowork = 321.805 kT | heat = -98.168 kT | DeltaE = 223.638 timestep = 8.000 fs | nsteps = 512 | pseudowork = 640.105 kT | heat = -414.616 kT | DeltaE = 225.489 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1167.161 kT | heat = -990.093 kT | DeltaE = 177.068 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2200.639 kT | heat = -2051.823 kT | DeltaE = 148.816 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4221.744 kT | heat = -4133.659 kT | DeltaE = 88.089 20.383 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 65.439 kT | heat = -35.029 kT | DeltaE = 30.410 timestep = 9.000 fs | nsteps = 2 | pseudowork = 30.365 kT | heat = -24.347 kT | DeltaE = 6.018 timestep = 9.000 fs | nsteps = 4 | pseudowork = 47.949 kT | heat = 19.999 kT | DeltaE = 67.948 timestep = 9.000 fs | nsteps = 8 | pseudowork = 68.663 kT | heat = 90.100 kT | DeltaE = 158.763 timestep = 9.000 fs | nsteps = 16 | pseudowork = 101.038 kT | heat = 23.461 kT | DeltaE = 124.499 timestep = 9.000 fs | nsteps = 32 | pseudowork = 136.381 kT | heat = -42.999 kT | DeltaE = 93.381 timestep = 9.000 fs | nsteps = 64 | pseudowork = 242.092 kT | heat = -127.428 kT | DeltaE = 114.661 timestep = 9.000 fs | nsteps = 128 | pseudowork = 459.960 kT | heat = -346.251 kT | DeltaE = 113.709 timestep = 9.000 fs | nsteps = 256 | pseudowork = 808.611 kT | heat = -612.811 kT | DeltaE = 195.799 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.938 s 241.662 s elapsed this iteration GHMC sample 74 / 1000 | accepted 9887 / 10000 (98.870 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.004 kT | heat = -8.372 kT | DeltaE = -8.368 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.025 kT | heat = -18.694 kT | DeltaE = -18.668 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.032 kT | heat = 2.619 kT | DeltaE = 2.651 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.092 kT | heat = -1.046 kT | DeltaE = -0.954 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.290 kT | heat = -14.584 kT | DeltaE = -14.294 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.404 kT | heat = 3.709 kT | DeltaE = 4.114 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.202 kT | heat = -23.487 kT | DeltaE = -23.688 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.286 kT | heat = -76.011 kT | DeltaE = -76.297 timestep = 0.500 fs | nsteps = 256 | pseudowork = -1.013 kT | heat = 44.128 kT | DeltaE = 43.116 timestep = 0.500 fs | nsteps = 512 | pseudowork = 0.994 kT | heat = -56.778 kT | DeltaE = -55.785 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.325 kT | heat = 75.153 kT | DeltaE = 78.476 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 7.471 kT | heat = 47.067 kT | DeltaE = 54.534 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 14.622 kT | heat = 40.068 kT | DeltaE = 54.682 20.066 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.021 kT | heat = -14.148 kT | DeltaE = -14.128 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.016 kT | heat = -10.788 kT | DeltaE = -10.772 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.019 kT | heat = -19.871 kT | DeltaE = -19.889 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.022 kT | heat = -6.601 kT | DeltaE = -6.578 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.065 kT | heat = 8.929 kT | DeltaE = 8.993 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.234 kT | heat = -0.962 kT | DeltaE = -0.728 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.612 kT | heat = 1.115 kT | DeltaE = 1.725 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.493 kT | heat = 30.477 kT | DeltaE = 30.969 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.553 kT | heat = -4.522 kT | DeltaE = -3.971 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.233 kT | heat = 68.007 kT | DeltaE = 67.770 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.350 kT | heat = 15.768 kT | DeltaE = 14.415 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.346 kT | heat = -1.475 kT | DeltaE = -1.832 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 0.887 kT | heat = 24.087 kT | DeltaE = 24.961 20.443 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.026 kT | heat = 4.844 kT | DeltaE = 4.870 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.012 kT | heat = -2.871 kT | DeltaE = -2.858 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.157 kT | heat = -4.016 kT | DeltaE = -3.859 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.373 kT | heat = 11.584 kT | DeltaE = 11.957 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.264 kT | heat = -11.616 kT | DeltaE = -11.352 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.228 kT | heat = -13.727 kT | DeltaE = -13.499 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.282 kT | heat = -79.423 kT | DeltaE = -79.140 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.097 kT | heat = -26.567 kT | DeltaE = -26.470 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.463 kT | heat = 0.581 kT | DeltaE = 0.121 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.211 kT | heat = 32.979 kT | DeltaE = 31.772 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.436 kT | heat = 88.876 kT | DeltaE = 86.446 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.090 kT | heat = 31.240 kT | DeltaE = 29.158 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 1.723 kT | heat = 3.363 kT | DeltaE = 5.092 20.089 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.047 kT | heat = 4.075 kT | DeltaE = 4.121 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.100 kT | heat = 5.356 kT | DeltaE = 5.457 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.030 kT | heat = -15.914 kT | DeltaE = -15.883 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.032 kT | heat = -1.041 kT | DeltaE = -1.073 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.049 kT | heat = 6.427 kT | DeltaE = 6.477 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.851 kT | heat = 42.263 kT | DeltaE = 43.114 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.675 kT | heat = -7.625 kT | DeltaE = -6.949 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.708 kT | heat = 58.416 kT | DeltaE = 59.125 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.794 kT | heat = 1.843 kT | DeltaE = 2.639 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.195 kT | heat = 7.918 kT | DeltaE = 7.724 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.715 kT | heat = -32.266 kT | DeltaE = -35.977 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -5.649 kT | heat = 137.512 kT | DeltaE = 131.866 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.412 kT | heat = 17.914 kT | DeltaE = 14.509 20.073 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.186 kT | heat = 21.818 kT | DeltaE = 22.004 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.277 kT | heat = -0.314 kT | DeltaE = -0.037 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.252 kT | heat = -25.498 kT | DeltaE = -25.245 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.302 kT | heat = 24.963 kT | DeltaE = 25.266 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.432 kT | heat = 30.282 kT | DeltaE = 30.715 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.772 kT | heat = -33.341 kT | DeltaE = -32.569 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.200 kT | heat = 49.566 kT | DeltaE = 50.768 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.299 kT | heat = 31.773 kT | DeltaE = 33.073 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.323 kT | heat = 77.913 kT | DeltaE = 78.236 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.697 kT | heat = -52.943 kT | DeltaE = -52.246 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.839 kT | heat = -22.164 kT | DeltaE = -24.001 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.173 kT | heat = 56.192 kT | DeltaE = 56.367 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -3.308 kT | heat = 51.868 kT | DeltaE = 48.563 20.453 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.044 kT | heat = 7.483 kT | DeltaE = 7.527 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.161 kT | heat = 12.612 kT | DeltaE = 12.773 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.781 kT | heat = -20.659 kT | DeltaE = -19.878 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.021 kT | heat = -0.290 kT | DeltaE = -0.311 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.517 kT | heat = -28.885 kT | DeltaE = -29.402 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.123 kT | heat = -18.689 kT | DeltaE = -17.568 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.382 kT | heat = 62.270 kT | DeltaE = 62.652 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.554 kT | heat = -19.194 kT | DeltaE = -19.749 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.678 kT | heat = 83.991 kT | DeltaE = 84.669 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.955 kT | heat = 0.784 kT | DeltaE = 1.738 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.586 kT | heat = 10.378 kT | DeltaE = 14.963 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 10.825 kT | heat = 17.753 kT | DeltaE = 28.574 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 13.196 kT | heat = 129.205 kT | DeltaE = 142.388 20.105 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.930 kT | heat = -6.029 kT | DeltaE = -5.099 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.087 kT | heat = 21.201 kT | DeltaE = 23.289 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.119 kT | heat = 50.109 kT | DeltaE = 53.228 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.479 kT | heat = 54.094 kT | DeltaE = 56.572 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.843 kT | heat = 43.953 kT | DeltaE = 45.796 timestep = 4.000 fs | nsteps = 32 | pseudowork = 4.548 kT | heat = 81.817 kT | DeltaE = 86.365 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.961 kT | heat = 16.464 kT | DeltaE = 17.425 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.714 kT | heat = 51.736 kT | DeltaE = 56.452 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.541 kT | heat = 100.203 kT | DeltaE = 106.746 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.674 kT | heat = 61.381 kT | DeltaE = 71.057 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 22.423 kT | heat = 108.471 kT | DeltaE = 130.898 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 27.450 kT | heat = -32.419 kT | DeltaE = -4.962 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 49.961 kT | heat = -39.704 kT | DeltaE = 10.260 20.094 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.517 kT | heat = 5.724 kT | DeltaE = 7.241 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.867 kT | heat = -2.385 kT | DeltaE = 0.483 timestep = 5.000 fs | nsteps = 4 | pseudowork = 5.431 kT | heat = 30.672 kT | DeltaE = 36.104 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.580 kT | heat = 75.981 kT | DeltaE = 81.561 timestep = 5.000 fs | nsteps = 16 | pseudowork = 6.300 kT | heat = 85.482 kT | DeltaE = 91.783 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.507 kT | heat = 54.886 kT | DeltaE = 59.393 timestep = 5.000 fs | nsteps = 64 | pseudowork = 10.095 kT | heat = 64.911 kT | DeltaE = 75.006 timestep = 5.000 fs | nsteps = 128 | pseudowork = 15.951 kT | heat = 160.621 kT | DeltaE = 176.572 timestep = 5.000 fs | nsteps = 256 | pseudowork = 15.229 kT | heat = 39.388 kT | DeltaE = 54.618 timestep = 5.000 fs | nsteps = 512 | pseudowork = 27.454 kT | heat = -2.693 kT | DeltaE = 24.760 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 61.905 kT | heat = -38.317 kT | DeltaE = 23.589 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 97.345 kT | heat = -69.052 kT | DeltaE = 28.290 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 208.219 kT | heat = -167.824 kT | DeltaE = 40.392 20.437 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.687 kT | heat = 35.029 kT | DeltaE = 40.715 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.853 kT | heat = 48.836 kT | DeltaE = 55.690 timestep = 6.000 fs | nsteps = 4 | pseudowork = 8.708 kT | heat = 60.693 kT | DeltaE = 69.401 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.610 kT | heat = 32.892 kT | DeltaE = 39.502 timestep = 6.000 fs | nsteps = 16 | pseudowork = 3.296 kT | heat = 18.069 kT | DeltaE = 21.365 timestep = 6.000 fs | nsteps = 32 | pseudowork = 5.159 kT | heat = 83.173 kT | DeltaE = 88.332 timestep = 6.000 fs | nsteps = 64 | pseudowork = 12.232 kT | heat = 55.895 kT | DeltaE = 68.126 timestep = 6.000 fs | nsteps = 128 | pseudowork = 24.268 kT | heat = 51.543 kT | DeltaE = 75.810 timestep = 6.000 fs | nsteps = 256 | pseudowork = 44.094 kT | heat = -13.840 kT | DeltaE = 30.254 timestep = 6.000 fs | nsteps = 512 | pseudowork = 76.206 kT | heat = 6.601 kT | DeltaE = 82.808 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 134.233 kT | heat = -32.067 kT | DeltaE = 102.167 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 302.510 kT | heat = -185.561 kT | DeltaE = 116.950 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 561.448 kT | heat = -427.952 kT | DeltaE = 133.495 20.077 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 10.094 kT | heat = 5.441 kT | DeltaE = 15.535 timestep = 7.000 fs | nsteps = 2 | pseudowork = 14.986 kT | heat = 18.064 kT | DeltaE = 33.051 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.559 kT | heat = 8.037 kT | DeltaE = 16.596 timestep = 7.000 fs | nsteps = 8 | pseudowork = 9.562 kT | heat = 78.219 kT | DeltaE = 87.781 timestep = 7.000 fs | nsteps = 16 | pseudowork = 28.855 kT | heat = 86.719 kT | DeltaE = 115.574 timestep = 7.000 fs | nsteps = 32 | pseudowork = 16.990 kT | heat = 14.000 kT | DeltaE = 30.990 timestep = 7.000 fs | nsteps = 64 | pseudowork = 23.923 kT | heat = 62.841 kT | DeltaE = 86.764 timestep = 7.000 fs | nsteps = 128 | pseudowork = 54.111 kT | heat = 79.245 kT | DeltaE = 133.358 timestep = 7.000 fs | nsteps = 256 | pseudowork = 81.792 kT | heat = 84.073 kT | DeltaE = 165.866 timestep = 7.000 fs | nsteps = 512 | pseudowork = 146.501 kT | heat = -43.123 kT | DeltaE = 103.381 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 321.581 kT | heat = -267.810 kT | DeltaE = 53.769 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 695.361 kT | heat = -617.924 kT | DeltaE = 77.434 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1389.606 kT | heat = -1259.052 kT | DeltaE = 130.547 20.056 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 20.235 kT | heat = -9.602 kT | DeltaE = 10.634 timestep = 8.000 fs | nsteps = 2 | pseudowork = 18.337 kT | heat = 39.321 kT | DeltaE = 57.658 timestep = 8.000 fs | nsteps = 4 | pseudowork = 19.317 kT | heat = 80.432 kT | DeltaE = 99.750 timestep = 8.000 fs | nsteps = 8 | pseudowork = 35.208 kT | heat = 97.307 kT | DeltaE = 132.516 timestep = 8.000 fs | nsteps = 16 | pseudowork = 43.321 kT | heat = 69.658 kT | DeltaE = 112.979 timestep = 8.000 fs | nsteps = 32 | pseudowork = 69.104 kT | heat = 75.751 kT | DeltaE = 144.855 timestep = 8.000 fs | nsteps = 64 | pseudowork = 104.490 kT | heat = 14.085 kT | DeltaE = 118.575 timestep = 8.000 fs | nsteps = 128 | pseudowork = 165.528 kT | heat = -71.518 kT | DeltaE = 94.009 timestep = 8.000 fs | nsteps = 256 | pseudowork = 280.513 kT | heat = -197.334 kT | DeltaE = 83.179 timestep = 8.000 fs | nsteps = 512 | pseudowork = 564.114 kT | heat = -456.632 kT | DeltaE = 107.480 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1062.449 kT | heat = -961.104 kT | DeltaE = 101.347 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2102.794 kT | heat = -1972.683 kT | DeltaE = 130.110 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4252.337 kT | heat = -4059.583 kT | DeltaE = 192.755 20.435 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 38.888 kT | heat = -5.303 kT | DeltaE = 33.585 timestep = 9.000 fs | nsteps = 2 | pseudowork = 31.445 kT | heat = 39.167 kT | DeltaE = 70.612 timestep = 9.000 fs | nsteps = 4 | pseudowork = 45.858 kT | heat = 121.980 kT | DeltaE = 167.838 timestep = 9.000 fs | nsteps = 8 | pseudowork = 74.006 kT | heat = 113.226 kT | DeltaE = 187.232 timestep = 9.000 fs | nsteps = 16 | pseudowork = 84.212 kT | heat = 76.555 kT | DeltaE = 160.767 timestep = 9.000 fs | nsteps = 32 | pseudowork = 175.487 kT | heat = 50.767 kT | DeltaE = 226.253 timestep = 9.000 fs | nsteps = 64 | pseudowork = 261.475 kT | heat = -83.332 kT | DeltaE = 178.143 timestep = 9.000 fs | nsteps = 128 | pseudowork = 431.498 kT | heat = -277.404 kT | DeltaE = 154.094 timestep = 9.000 fs | nsteps = 256 | pseudowork = 754.295 kT | heat = -496.856 kT | DeltaE = 257.438 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.042 s 242.618 s elapsed this iteration GHMC sample 75 / 1000 | accepted 9907 / 10000 (99.070 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.004 kT | heat = 7.960 kT | DeltaE = 7.964 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.006 kT | heat = 11.751 kT | DeltaE = 11.745 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.032 kT | heat = 8.956 kT | DeltaE = 8.988 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.046 kT | heat = -19.047 kT | DeltaE = -19.001 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.060 kT | heat = -25.723 kT | DeltaE = -25.664 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.243 kT | heat = -7.239 kT | DeltaE = -7.482 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.562 kT | heat = -52.037 kT | DeltaE = -52.597 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.881 kT | heat = -23.661 kT | DeltaE = -24.543 timestep = 0.500 fs | nsteps = 256 | pseudowork = -0.060 kT | heat = -53.761 kT | DeltaE = -53.820 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.872 kT | heat = -110.022 kT | DeltaE = -107.149 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.815 kT | heat = -106.809 kT | DeltaE = -99.990 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.433 kT | heat = -84.561 kT | DeltaE = -74.122 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 20.879 kT | heat = -131.180 kT | DeltaE = -110.295 20.429 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.013 kT | heat = 0.585 kT | DeltaE = 0.599 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.030 kT | heat = 3.571 kT | DeltaE = 3.602 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.018 kT | heat = -0.098 kT | DeltaE = -0.080 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.269 kT | heat = 6.380 kT | DeltaE = 6.649 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.150 kT | heat = 8.868 kT | DeltaE = 9.019 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.439 kT | heat = -18.755 kT | DeltaE = -19.195 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.308 kT | heat = 18.901 kT | DeltaE = 18.594 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.371 kT | heat = -5.168 kT | DeltaE = -5.538 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.991 kT | heat = -122.970 kT | DeltaE = -123.959 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.352 kT | heat = 8.388 kT | DeltaE = 8.035 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.891 kT | heat = -37.836 kT | DeltaE = -36.946 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.358 kT | heat = -56.149 kT | DeltaE = -55.794 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 7.572 kT | heat = -33.979 kT | DeltaE = -26.413 20.084 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.062 kT | heat = -14.553 kT | DeltaE = -14.491 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.073 kT | heat = -27.760 kT | DeltaE = -27.688 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.061 kT | heat = -28.213 kT | DeltaE = -28.152 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.218 kT | heat = -57.012 kT | DeltaE = -57.230 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.425 kT | heat = -59.249 kT | DeltaE = -59.674 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.378 kT | heat = -66.406 kT | DeltaE = -66.784 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.430 kT | heat = 3.487 kT | DeltaE = 3.056 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.141 kT | heat = -34.733 kT | DeltaE = -34.593 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.710 kT | heat = -95.707 kT | DeltaE = -96.417 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.794 kT | heat = -106.395 kT | DeltaE = -107.190 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.566 kT | heat = -65.726 kT | DeltaE = -67.291 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.632 kT | heat = 23.439 kT | DeltaE = 21.811 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.483 kT | heat = -14.647 kT | DeltaE = -18.121 20.095 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.124 kT | heat = -3.580 kT | DeltaE = -3.456 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.190 kT | heat = -4.544 kT | DeltaE = -4.354 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.028 kT | heat = 1.873 kT | DeltaE = 1.902 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.609 kT | heat = -21.952 kT | DeltaE = -22.561 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.238 kT | heat = -33.632 kT | DeltaE = -33.871 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.718 kT | heat = -32.350 kT | DeltaE = -33.069 timestep = 2.000 fs | nsteps = 64 | pseudowork = -1.060 kT | heat = -58.212 kT | DeltaE = -59.273 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.074 kT | heat = -80.695 kT | DeltaE = -80.771 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.448 kT | heat = -152.907 kT | DeltaE = -152.461 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.076 kT | heat = -92.450 kT | DeltaE = -91.377 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 1.800 kT | heat = -27.985 kT | DeltaE = -26.185 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.316 kT | heat = -10.925 kT | DeltaE = -9.613 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 2.114 kT | heat = -62.963 kT | DeltaE = -60.856 20.435 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.103 kT | heat = -4.821 kT | DeltaE = -4.717 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.070 kT | heat = -9.600 kT | DeltaE = -9.531 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.009 kT | heat = -5.639 kT | DeltaE = -5.629 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.679 kT | heat = 2.344 kT | DeltaE = 1.665 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.258 kT | heat = 18.923 kT | DeltaE = 19.180 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.871 kT | heat = 25.931 kT | DeltaE = 26.802 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.034 kT | heat = -39.699 kT | DeltaE = -39.732 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.673 kT | heat = -53.624 kT | DeltaE = -52.951 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.295 kT | heat = -28.598 kT | DeltaE = -28.893 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.569 kT | heat = 42.814 kT | DeltaE = 43.385 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -2.860 kT | heat = -112.172 kT | DeltaE = -115.030 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.867 kT | heat = -42.560 kT | DeltaE = -45.422 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -5.446 kT | heat = 14.461 kT | DeltaE = 9.013 20.076 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.082 kT | heat = -6.637 kT | DeltaE = -6.555 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.082 kT | heat = -14.355 kT | DeltaE = -14.436 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.544 kT | heat = -46.912 kT | DeltaE = -47.456 timestep = 3.000 fs | nsteps = 8 | pseudowork = -1.126 kT | heat = -70.807 kT | DeltaE = -71.933 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.797 kT | heat = -52.471 kT | DeltaE = -53.268 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.380 kT | heat = 50.891 kT | DeltaE = 50.512 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.470 kT | heat = -68.556 kT | DeltaE = -70.025 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.647 kT | heat = -30.384 kT | DeltaE = -31.031 timestep = 3.000 fs | nsteps = 256 | pseudowork = -2.290 kT | heat = -97.685 kT | DeltaE = -99.974 timestep = 3.000 fs | nsteps = 512 | pseudowork = -2.504 kT | heat = -84.042 kT | DeltaE = -86.544 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.450 kT | heat = -11.853 kT | DeltaE = -12.300 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -1.841 kT | heat = -121.145 kT | DeltaE = -122.986 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 1.961 kT | heat = -68.799 kT | DeltaE = -66.840 20.074 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.092 kT | heat = 4.217 kT | DeltaE = 5.309 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.080 kT | heat = -19.778 kT | DeltaE = -17.697 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.222 kT | heat = 5.002 kT | DeltaE = 3.780 timestep = 4.000 fs | nsteps = 8 | pseudowork = -1.013 kT | heat = -65.375 kT | DeltaE = -66.388 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.080 kT | heat = -8.646 kT | DeltaE = -8.727 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.625 kT | heat = -50.946 kT | DeltaE = -49.321 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.717 kT | heat = 14.803 kT | DeltaE = 16.518 timestep = 4.000 fs | nsteps = 128 | pseudowork = -0.583 kT | heat = -40.557 kT | DeltaE = -41.141 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.656 kT | heat = -28.957 kT | DeltaE = -27.303 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.501 kT | heat = 21.186 kT | DeltaE = 26.683 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.937 kT | heat = -41.965 kT | DeltaE = -31.032 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 26.515 kT | heat = -79.699 kT | DeltaE = -53.186 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 51.149 kT | heat = -75.277 kT | DeltaE = -24.134 20.437 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.513 kT | heat = -17.857 kT | DeltaE = -16.344 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.644 kT | heat = 16.937 kT | DeltaE = 18.582 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.553 kT | heat = -28.101 kT | DeltaE = -28.653 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.306 kT | heat = 6.594 kT | DeltaE = 8.900 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.802 kT | heat = 19.321 kT | DeltaE = 20.123 timestep = 5.000 fs | nsteps = 32 | pseudowork = -0.093 kT | heat = -38.423 kT | DeltaE = -38.516 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.563 kT | heat = -35.797 kT | DeltaE = -31.234 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.533 kT | heat = -5.466 kT | DeltaE = 2.068 timestep = 5.000 fs | nsteps = 256 | pseudowork = 7.557 kT | heat = -73.891 kT | DeltaE = -66.333 timestep = 5.000 fs | nsteps = 512 | pseudowork = 30.400 kT | heat = 79.894 kT | DeltaE = 110.295 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 53.627 kT | heat = -29.070 kT | DeltaE = 24.557 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 96.595 kT | heat = -60.383 kT | DeltaE = 36.211 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 209.452 kT | heat = -339.199 kT | DeltaE = -129.748 20.092 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.298 kT | heat = -12.605 kT | DeltaE = -10.308 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.628 kT | heat = 4.766 kT | DeltaE = 7.393 timestep = 6.000 fs | nsteps = 4 | pseudowork = -0.414 kT | heat = -4.169 kT | DeltaE = -4.583 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.287 kT | heat = 10.146 kT | DeltaE = 15.433 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.115 kT | heat = 23.469 kT | DeltaE = 31.584 timestep = 6.000 fs | nsteps = 32 | pseudowork = 4.645 kT | heat = -5.164 kT | DeltaE = -0.519 timestep = 6.000 fs | nsteps = 64 | pseudowork = 10.715 kT | heat = -15.000 kT | DeltaE = -4.285 timestep = 6.000 fs | nsteps = 128 | pseudowork = 26.642 kT | heat = 40.573 kT | DeltaE = 67.215 timestep = 6.000 fs | nsteps = 256 | pseudowork = 38.784 kT | heat = -75.091 kT | DeltaE = -36.306 timestep = 6.000 fs | nsteps = 512 | pseudowork = 65.348 kT | heat = -103.105 kT | DeltaE = -37.755 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 129.110 kT | heat = -106.738 kT | DeltaE = 22.378 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 292.680 kT | heat = -315.612 kT | DeltaE = -22.927 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 488.747 kT | heat = -408.314 kT | DeltaE = 80.443 20.093 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.718 kT | heat = 23.524 kT | DeltaE = 30.241 timestep = 7.000 fs | nsteps = 2 | pseudowork = 7.377 kT | heat = 17.266 kT | DeltaE = 24.643 timestep = 7.000 fs | nsteps = 4 | pseudowork = 15.161 kT | heat = 111.555 kT | DeltaE = 126.716 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.413 kT | heat = 43.159 kT | DeltaE = 54.573 timestep = 7.000 fs | nsteps = 16 | pseudowork = 11.924 kT | heat = -97.862 kT | DeltaE = -85.938 timestep = 7.000 fs | nsteps = 32 | pseudowork = 20.738 kT | heat = 37.528 kT | DeltaE = 58.267 timestep = 7.000 fs | nsteps = 64 | pseudowork = 32.158 kT | heat = 31.617 kT | DeltaE = 63.776 timestep = 7.000 fs | nsteps = 128 | pseudowork = 49.498 kT | heat = -78.098 kT | DeltaE = -28.600 timestep = 7.000 fs | nsteps = 256 | pseudowork = 99.507 kT | heat = -28.515 kT | DeltaE = 70.993 timestep = 7.000 fs | nsteps = 512 | pseudowork = 225.261 kT | heat = -242.783 kT | DeltaE = -17.520 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 430.687 kT | heat = -372.218 kT | DeltaE = 58.471 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 799.631 kT | heat = -783.372 kT | DeltaE = 16.263 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1499.181 kT | heat = -1422.643 kT | DeltaE = 76.537 20.446 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 23.601 kT | heat = 6.246 kT | DeltaE = 29.847 timestep = 8.000 fs | nsteps = 2 | pseudowork = 18.778 kT | heat = 40.846 kT | DeltaE = 59.624 timestep = 8.000 fs | nsteps = 4 | pseudowork = 30.689 kT | heat = 62.259 kT | DeltaE = 92.948 timestep = 8.000 fs | nsteps = 8 | pseudowork = 28.867 kT | heat = -10.173 kT | DeltaE = 18.695 timestep = 8.000 fs | nsteps = 16 | pseudowork = 39.373 kT | heat = -43.794 kT | DeltaE = -4.422 timestep = 8.000 fs | nsteps = 32 | pseudowork = 63.749 kT | heat = -8.642 kT | DeltaE = 55.105 timestep = 8.000 fs | nsteps = 64 | pseudowork = 94.016 kT | heat = -52.252 kT | DeltaE = 41.764 timestep = 8.000 fs | nsteps = 128 | pseudowork = 152.857 kT | heat = -105.737 kT | DeltaE = 47.121 timestep = 8.000 fs | nsteps = 256 | pseudowork = 282.258 kT | heat = -141.343 kT | DeltaE = 140.915 timestep = 8.000 fs | nsteps = 512 | pseudowork = 562.552 kT | heat = -440.541 kT | DeltaE = 122.009 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1051.459 kT | heat = -958.299 kT | DeltaE = 93.155 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1958.793 kT | heat = -1863.062 kT | DeltaE = 95.726 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3875.485 kT | heat = -3756.819 kT | DeltaE = 118.666 20.066 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 44.509 kT | heat = 16.732 kT | DeltaE = 61.241 timestep = 9.000 fs | nsteps = 2 | pseudowork = 38.662 kT | heat = 24.853 kT | DeltaE = 63.516 timestep = 9.000 fs | nsteps = 4 | pseudowork = 48.598 kT | heat = 70.704 kT | DeltaE = 119.302 timestep = 9.000 fs | nsteps = 8 | pseudowork = 60.088 kT | heat = 134.459 kT | DeltaE = 194.547 timestep = 9.000 fs | nsteps = 16 | pseudowork = 74.332 kT | heat = 21.155 kT | DeltaE = 95.486 timestep = 9.000 fs | nsteps = 32 | pseudowork = 150.846 kT | heat = -67.668 kT | DeltaE = 83.177 timestep = 9.000 fs | nsteps = 64 | pseudowork = 242.304 kT | heat = -92.067 kT | DeltaE = 150.237 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.950 s 242.513 s elapsed this iteration GHMC sample 76 / 1000 | accepted 9867 / 10000 (98.670 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.015 kT | heat = -24.947 kT | DeltaE = -24.963 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.022 kT | heat = -15.347 kT | DeltaE = -15.368 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.041 kT | heat = -10.581 kT | DeltaE = -10.621 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.078 kT | heat = -8.132 kT | DeltaE = -8.210 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.074 kT | heat = -7.904 kT | DeltaE = -7.979 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.110 kT | heat = 17.607 kT | DeltaE = 17.716 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.579 kT | heat = 27.892 kT | DeltaE = 28.471 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.074 kT | heat = 12.529 kT | DeltaE = 13.603 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.378 kT | heat = 37.090 kT | DeltaE = 39.466 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.208 kT | heat = 67.734 kT | DeltaE = 71.943 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.941 kT | heat = 78.621 kT | DeltaE = 85.560 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.153 kT | heat = -0.331 kT | DeltaE = 9.821 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 21.290 kT | heat = -7.518 kT | DeltaE = 13.759 20.464 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.017 kT | heat = 22.946 kT | DeltaE = 22.929 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.056 kT | heat = 20.770 kT | DeltaE = 20.713 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.043 kT | heat = 24.159 kT | DeltaE = 24.117 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.023 kT | heat = 19.912 kT | DeltaE = 19.936 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.039 kT | heat = 5.028 kT | DeltaE = 5.066 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.085 kT | heat = 26.880 kT | DeltaE = 26.796 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.240 kT | heat = 60.151 kT | DeltaE = 59.910 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.783 kT | heat = -60.646 kT | DeltaE = -61.430 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.249 kT | heat = 45.733 kT | DeltaE = 45.482 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.093 kT | heat = -3.590 kT | DeltaE = -1.498 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.441 kT | heat = 16.906 kT | DeltaE = 19.345 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 4.012 kT | heat = 104.090 kT | DeltaE = 108.100 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.732 kT | heat = 108.371 kT | DeltaE = 111.102 20.028 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.057 kT | heat = 13.471 kT | DeltaE = 13.413 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.124 kT | heat = 9.643 kT | DeltaE = 9.519 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.148 kT | heat = -17.930 kT | DeltaE = -18.078 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.098 kT | heat = 25.428 kT | DeltaE = 25.526 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.121 kT | heat = 40.725 kT | DeltaE = 40.845 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.121 kT | heat = 22.305 kT | DeltaE = 22.184 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.747 kT | heat = -61.647 kT | DeltaE = -62.395 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.279 kT | heat = -21.693 kT | DeltaE = -21.975 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.274 kT | heat = -31.379 kT | DeltaE = -31.654 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.155 kT | heat = -13.048 kT | DeltaE = -11.895 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.538 kT | heat = 1.025 kT | DeltaE = 2.556 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.681 kT | heat = 51.878 kT | DeltaE = 52.553 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.995 kT | heat = 34.787 kT | DeltaE = 33.788 20.044 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.164 kT | heat = 24.572 kT | DeltaE = 24.408 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.253 kT | heat = 23.049 kT | DeltaE = 22.797 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.207 kT | heat = 21.952 kT | DeltaE = 21.746 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.031 kT | heat = 24.898 kT | DeltaE = 24.929 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.059 kT | heat = 37.487 kT | DeltaE = 37.428 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.443 kT | heat = -19.596 kT | DeltaE = -20.039 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.391 kT | heat = 12.064 kT | DeltaE = 11.672 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.063 kT | heat = -76.541 kT | DeltaE = -77.605 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.879 kT | heat = -12.851 kT | DeltaE = -13.728 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.356 kT | heat = 27.586 kT | DeltaE = 27.942 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 1.246 kT | heat = 62.714 kT | DeltaE = 63.962 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.078 kT | heat = 76.971 kT | DeltaE = 75.891 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.756 kT | heat = -66.971 kT | DeltaE = -68.729 20.400 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.123 kT | heat = 38.163 kT | DeltaE = 38.041 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.237 kT | heat = 25.178 kT | DeltaE = 24.941 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.189 kT | heat = -7.033 kT | DeltaE = -7.221 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.215 kT | heat = -17.681 kT | DeltaE = -17.896 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.306 kT | heat = 54.342 kT | DeltaE = 54.648 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.149 kT | heat = 22.304 kT | DeltaE = 22.453 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.291 kT | heat = -42.690 kT | DeltaE = -42.982 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.289 kT | heat = 14.736 kT | DeltaE = 15.026 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.508 kT | heat = 29.484 kT | DeltaE = 28.979 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.422 kT | heat = 20.101 kT | DeltaE = 18.682 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.749 kT | heat = 35.227 kT | DeltaE = 35.979 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.911 kT | heat = 42.783 kT | DeltaE = 43.697 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.057 kT | heat = 37.794 kT | DeltaE = 38.859 20.128 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.360 kT | heat = 40.815 kT | DeltaE = 40.456 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.361 kT | heat = -4.325 kT | DeltaE = -4.685 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.069 kT | heat = -22.855 kT | DeltaE = -22.924 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.325 kT | heat = 29.981 kT | DeltaE = 30.305 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.940 kT | heat = 3.834 kT | DeltaE = 4.775 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.458 kT | heat = 20.833 kT | DeltaE = 21.291 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.131 kT | heat = -34.821 kT | DeltaE = -34.689 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.013 kT | heat = -60.955 kT | DeltaE = -60.967 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.397 kT | heat = 35.528 kT | DeltaE = 36.926 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.128 kT | heat = 17.440 kT | DeltaE = 20.570 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.533 kT | heat = 12.234 kT | DeltaE = 16.772 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.463 kT | heat = 38.855 kT | DeltaE = 41.320 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 8.166 kT | heat = 0.133 kT | DeltaE = 8.308 20.083 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.484 kT | heat = -9.703 kT | DeltaE = -10.187 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.474 kT | heat = -40.703 kT | DeltaE = -40.228 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.582 kT | heat = -9.780 kT | DeltaE = -8.197 timestep = 4.000 fs | nsteps = 8 | pseudowork = 4.313 kT | heat = 47.728 kT | DeltaE = 52.042 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.776 kT | heat = 8.221 kT | DeltaE = 10.997 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.803 kT | heat = 62.774 kT | DeltaE = 66.577 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.953 kT | heat = 14.645 kT | DeltaE = 15.599 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.903 kT | heat = -1.237 kT | DeltaE = 3.667 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.477 kT | heat = 34.935 kT | DeltaE = 40.412 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.724 kT | heat = 54.508 kT | DeltaE = 64.235 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.435 kT | heat = 69.217 kT | DeltaE = 81.656 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 26.710 kT | heat = -24.767 kT | DeltaE = 1.946 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 50.350 kT | heat = -82.868 kT | DeltaE = -32.518 20.422 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.320 kT | heat = -18.684 kT | DeltaE = -19.004 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.894 kT | heat = 31.479 kT | DeltaE = 33.373 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.298 kT | heat = 17.561 kT | DeltaE = 20.860 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.594 kT | heat = 9.413 kT | DeltaE = 11.008 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.598 kT | heat = -6.028 kT | DeltaE = -2.430 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.887 kT | heat = 27.277 kT | DeltaE = 30.163 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.923 kT | heat = -50.850 kT | DeltaE = -42.927 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.760 kT | heat = -15.140 kT | DeltaE = -8.381 timestep = 5.000 fs | nsteps = 256 | pseudowork = 15.856 kT | heat = 29.593 kT | DeltaE = 45.448 timestep = 5.000 fs | nsteps = 512 | pseudowork = 37.108 kT | heat = -31.801 kT | DeltaE = 5.308 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 69.141 kT | heat = 12.330 kT | DeltaE = 81.472 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 94.900 kT | heat = -6.875 kT | DeltaE = 88.025 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 201.468 kT | heat = -152.657 kT | DeltaE = 48.813 20.141 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.199 kT | heat = -11.908 kT | DeltaE = -6.710 timestep = 6.000 fs | nsteps = 2 | pseudowork = 10.929 kT | heat = 10.226 kT | DeltaE = 21.156 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.103 kT | heat = 25.997 kT | DeltaE = 33.099 timestep = 6.000 fs | nsteps = 8 | pseudowork = 14.507 kT | heat = 56.557 kT | DeltaE = 71.063 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.487 kT | heat = -11.809 kT | DeltaE = -5.322 timestep = 6.000 fs | nsteps = 32 | pseudowork = 3.669 kT | heat = -6.356 kT | DeltaE = -2.688 timestep = 6.000 fs | nsteps = 64 | pseudowork = 11.586 kT | heat = -2.309 kT | DeltaE = 9.276 timestep = 6.000 fs | nsteps = 128 | pseudowork = 21.884 kT | heat = -11.084 kT | DeltaE = 10.798 timestep = 6.000 fs | nsteps = 256 | pseudowork = 32.349 kT | heat = 49.599 kT | DeltaE = 81.945 timestep = 6.000 fs | nsteps = 512 | pseudowork = 73.398 kT | heat = 64.235 kT | DeltaE = 137.633 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 143.798 kT | heat = -136.476 kT | DeltaE = 7.325 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 275.302 kT | heat = -162.901 kT | DeltaE = 112.401 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 513.601 kT | heat = -484.375 kT | DeltaE = 29.225 20.075 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.872 kT | heat = 9.422 kT | DeltaE = 18.295 timestep = 7.000 fs | nsteps = 2 | pseudowork = 13.931 kT | heat = 45.255 kT | DeltaE = 59.186 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.265 kT | heat = 3.021 kT | DeltaE = 11.287 timestep = 7.000 fs | nsteps = 8 | pseudowork = 20.350 kT | heat = 51.530 kT | DeltaE = 71.881 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.792 kT | heat = 35.088 kT | DeltaE = 53.880 timestep = 7.000 fs | nsteps = 32 | pseudowork = 23.733 kT | heat = 42.448 kT | DeltaE = 66.181 timestep = 7.000 fs | nsteps = 64 | pseudowork = 39.015 kT | heat = 35.103 kT | DeltaE = 74.118 timestep = 7.000 fs | nsteps = 128 | pseudowork = 55.688 kT | heat = 87.708 kT | DeltaE = 143.396 timestep = 7.000 fs | nsteps = 256 | pseudowork = 111.761 kT | heat = -27.704 kT | DeltaE = 84.057 timestep = 7.000 fs | nsteps = 512 | pseudowork = 207.827 kT | heat = -70.957 kT | DeltaE = 136.868 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 398.590 kT | heat = -297.340 kT | DeltaE = 101.248 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 736.172 kT | heat = -637.377 kT | DeltaE = 98.791 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1448.078 kT | heat = -1365.826 kT | DeltaE = 82.240 20.437 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.861 kT | heat = -10.426 kT | DeltaE = 11.436 timestep = 8.000 fs | nsteps = 2 | pseudowork = 23.862 kT | heat = 29.236 kT | DeltaE = 53.099 timestep = 8.000 fs | nsteps = 4 | pseudowork = 25.431 kT | heat = 44.587 kT | DeltaE = 70.019 timestep = 8.000 fs | nsteps = 8 | pseudowork = 36.610 kT | heat = 87.896 kT | DeltaE = 124.506 timestep = 8.000 fs | nsteps = 16 | pseudowork = 47.027 kT | heat = 125.451 kT | DeltaE = 172.479 timestep = 8.000 fs | nsteps = 32 | pseudowork = 70.635 kT | heat = 99.561 kT | DeltaE = 170.196 timestep = 8.000 fs | nsteps = 64 | pseudowork = 103.136 kT | heat = 12.958 kT | DeltaE = 116.095 timestep = 8.000 fs | nsteps = 128 | pseudowork = 156.349 kT | heat = -43.780 kT | DeltaE = 112.570 timestep = 8.000 fs | nsteps = 256 | pseudowork = 296.096 kT | heat = -230.998 kT | DeltaE = 65.100 timestep = 8.000 fs | nsteps = 512 | pseudowork = 531.962 kT | heat = -466.601 kT | DeltaE = 65.363 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1065.992 kT | heat = -981.783 kT | DeltaE = 84.211 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2092.924 kT | heat = -1780.515 kT | DeltaE = 312.416 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4149.281 kT | heat = -3985.515 kT | DeltaE = 163.786 20.120 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 36.792 kT | heat = 19.541 kT | DeltaE = 56.334 timestep = 9.000 fs | nsteps = 2 | pseudowork = 32.715 kT | heat = 46.796 kT | DeltaE = 79.511 timestep = 9.000 fs | nsteps = 4 | pseudowork = 42.296 kT | heat = 68.960 kT | DeltaE = 111.255 timestep = 9.000 fs | nsteps = 8 | pseudowork = 79.569 kT | heat = 52.383 kT | DeltaE = 131.951 timestep = 9.000 fs | nsteps = 16 | pseudowork = 95.157 kT | heat = 125.280 kT | DeltaE = 220.436 timestep = 9.000 fs | nsteps = 32 | pseudowork = 147.107 kT | heat = 7.722 kT | DeltaE = 154.828 timestep = 9.000 fs | nsteps = 64 | pseudowork = 264.810 kT | heat = -35.033 kT | DeltaE = 229.778 timestep = 9.000 fs | nsteps = 128 | pseudowork = 452.632 kT | heat = -211.497 kT | DeltaE = 241.136 timestep = 9.000 fs | nsteps = 256 | pseudowork = 798.853 kT | heat = -496.325 kT | DeltaE = 302.528 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1516.865 kT | heat = -1368.885 kT | DeltaE = 147.981 timestep = 9.000 fs | nsteps = 1024 | pseudowork = 3001.099 kT | heat = -2805.667 kT | DeltaE = 195.436 timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.037 s 243.070 s elapsed this iteration GHMC sample 77 / 1000 | accepted 9888 / 10000 (98.880 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.013 kT | heat = 8.363 kT | DeltaE = 8.349 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.037 kT | heat = 3.339 kT | DeltaE = 3.302 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.045 kT | heat = -12.332 kT | DeltaE = -12.377 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.052 kT | heat = 1.952 kT | DeltaE = 1.900 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.071 kT | heat = 6.803 kT | DeltaE = 6.733 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.098 kT | heat = 71.212 kT | DeltaE = 71.114 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.165 kT | heat = 35.331 kT | DeltaE = 35.494 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.107 kT | heat = 89.911 kT | DeltaE = 89.800 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.038 kT | heat = 35.205 kT | DeltaE = 36.240 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.055 kT | heat = 25.227 kT | DeltaE = 30.279 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.270 kT | heat = -19.276 kT | DeltaE = -11.010 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.878 kT | heat = 93.423 kT | DeltaE = 109.296 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 26.662 kT | heat = -54.866 kT | DeltaE = -28.204 20.080 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.018 kT | heat = -12.442 kT | DeltaE = -12.460 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.026 kT | heat = -6.000 kT | DeltaE = -6.025 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.060 kT | heat = 0.688 kT | DeltaE = 0.628 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.141 kT | heat = 13.423 kT | DeltaE = 13.282 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.208 kT | heat = 28.878 kT | DeltaE = 28.669 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.186 kT | heat = -3.893 kT | DeltaE = -3.708 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.047 kT | heat = 8.815 kT | DeltaE = 8.768 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.423 kT | heat = -0.022 kT | DeltaE = -0.446 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.034 kT | heat = -3.028 kT | DeltaE = -3.062 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.095 kT | heat = 51.446 kT | DeltaE = 51.539 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.951 kT | heat = -9.758 kT | DeltaE = -7.809 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.667 kT | heat = 21.311 kT | DeltaE = 24.975 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.019 kT | heat = -12.590 kT | DeltaE = -6.578 20.084 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.032 kT | heat = -4.994 kT | DeltaE = -4.963 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.063 kT | heat = 0.965 kT | DeltaE = 1.029 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.238 kT | heat = 4.855 kT | DeltaE = 5.094 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.285 kT | heat = 41.312 kT | DeltaE = 41.597 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.574 kT | heat = 28.963 kT | DeltaE = 28.389 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.456 kT | heat = 3.013 kT | DeltaE = 2.558 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.478 kT | heat = 39.279 kT | DeltaE = 38.801 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.688 kT | heat = 15.791 kT | DeltaE = 15.104 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.365 kT | heat = 18.935 kT | DeltaE = 17.575 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.419 kT | heat = 67.842 kT | DeltaE = 67.427 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.174 kT | heat = 13.905 kT | DeltaE = 14.084 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.178 kT | heat = -25.688 kT | DeltaE = -23.503 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.143 kT | heat = 20.304 kT | DeltaE = 19.165 20.432 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.149 kT | heat = -47.547 kT | DeltaE = -47.399 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.280 kT | heat = -31.692 kT | DeltaE = -31.412 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.444 kT | heat = -11.407 kT | DeltaE = -10.963 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.099 kT | heat = 38.683 kT | DeltaE = 38.583 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.889 kT | heat = 6.157 kT | DeltaE = 7.045 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.290 kT | heat = 2.989 kT | DeltaE = 2.698 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.429 kT | heat = 19.678 kT | DeltaE = 20.106 timestep = 2.000 fs | nsteps = 128 | pseudowork = 1.320 kT | heat = -16.718 kT | DeltaE = -15.401 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.761 kT | heat = 37.764 kT | DeltaE = 38.524 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.420 kT | heat = -33.747 kT | DeltaE = -32.330 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 2.655 kT | heat = 58.103 kT | DeltaE = 60.754 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.871 kT | heat = 16.715 kT | DeltaE = 15.833 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.941 kT | heat = 39.063 kT | DeltaE = 37.108 20.074 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.336 kT | heat = 10.730 kT | DeltaE = 11.066 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.705 kT | heat = 4.420 kT | DeltaE = 5.126 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.816 kT | heat = -18.104 kT | DeltaE = -17.288 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.216 kT | heat = -20.035 kT | DeltaE = -19.820 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.538 kT | heat = 33.284 kT | DeltaE = 33.822 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.227 kT | heat = 39.861 kT | DeltaE = 41.087 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.539 kT | heat = -13.875 kT | DeltaE = -13.336 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.211 kT | heat = 57.617 kT | DeltaE = 58.829 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.231 kT | heat = 37.131 kT | DeltaE = 37.362 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.034 kT | heat = 40.040 kT | DeltaE = 39.008 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.445 kT | heat = 65.481 kT | DeltaE = 65.040 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.102 kT | heat = -4.764 kT | DeltaE = -6.855 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -12.881 kT | heat = 5.682 kT | DeltaE = -7.194 22.163 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.366 kT | heat = -9.871 kT | DeltaE = -9.506 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.835 kT | heat = -7.827 kT | DeltaE = -6.993 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.416 kT | heat = 39.604 kT | DeltaE = 41.019 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.127 kT | heat = -2.563 kT | DeltaE = -2.689 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.090 kT | heat = -20.689 kT | DeltaE = -20.780 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.597 kT | heat = -11.320 kT | DeltaE = -11.916 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.670 kT | heat = 65.595 kT | DeltaE = 67.265 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.135 kT | heat = 52.879 kT | DeltaE = 53.014 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.697 kT | heat = 48.641 kT | DeltaE = 50.340 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.426 kT | heat = 11.864 kT | DeltaE = 11.439 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -2.291 kT | heat = -33.083 kT | DeltaE = -35.373 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.904 kT | heat = 14.206 kT | DeltaE = 16.111 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 0.305 kT | heat = 44.864 kT | DeltaE = 45.179 20.069 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.634 kT | heat = -0.197 kT | DeltaE = 1.437 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.290 kT | heat = -8.473 kT | DeltaE = -7.183 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.287 kT | heat = -26.797 kT | DeltaE = -26.510 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.034 kT | heat = -52.886 kT | DeltaE = -52.853 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.585 kT | heat = -12.698 kT | DeltaE = -12.114 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.118 kT | heat = 76.580 kT | DeltaE = 76.698 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.547 kT | heat = 87.098 kT | DeltaE = 87.644 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.226 kT | heat = 126.302 kT | DeltaE = 128.529 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.983 kT | heat = 36.229 kT | DeltaE = 39.213 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.955 kT | heat = 116.635 kT | DeltaE = 122.590 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 24.531 kT | heat = -59.168 kT | DeltaE = -34.633 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 37.476 kT | heat = 55.917 kT | DeltaE = 93.395 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 50.493 kT | heat = 85.721 kT | DeltaE = 136.210 20.076 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 4.873 kT | heat = 12.027 kT | DeltaE = 16.899 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.236 kT | heat = 23.172 kT | DeltaE = 28.408 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.007 kT | heat = 70.364 kT | DeltaE = 73.371 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.291 kT | heat = -2.811 kT | DeltaE = -1.520 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.272 kT | heat = -9.146 kT | DeltaE = -8.873 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.700 kT | heat = 77.937 kT | DeltaE = 84.638 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.013 kT | heat = 27.073 kT | DeltaE = 30.086 timestep = 5.000 fs | nsteps = 128 | pseudowork = 4.368 kT | heat = 85.296 kT | DeltaE = 89.665 timestep = 5.000 fs | nsteps = 256 | pseudowork = 10.906 kT | heat = 52.269 kT | DeltaE = 63.176 timestep = 5.000 fs | nsteps = 512 | pseudowork = 20.299 kT | heat = 89.874 kT | DeltaE = 110.174 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 48.180 kT | heat = 145.161 kT | DeltaE = 193.341 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 71.296 kT | heat = -35.627 kT | DeltaE = 35.667 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 130.145 kT | heat = -111.258 kT | DeltaE = 18.881 20.073 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 7.917 kT | heat = 10.167 kT | DeltaE = 18.084 timestep = 6.000 fs | nsteps = 2 | pseudowork = 8.817 kT | heat = -4.019 kT | DeltaE = 4.797 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.394 kT | heat = 24.184 kT | DeltaE = 26.578 timestep = 6.000 fs | nsteps = 8 | pseudowork = 4.872 kT | heat = 22.077 kT | DeltaE = 26.948 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.927 kT | heat = 109.342 kT | DeltaE = 118.269 timestep = 6.000 fs | nsteps = 32 | pseudowork = 6.546 kT | heat = 45.914 kT | DeltaE = 52.460 timestep = 6.000 fs | nsteps = 64 | pseudowork = 9.956 kT | heat = 48.864 kT | DeltaE = 58.820 timestep = 6.000 fs | nsteps = 128 | pseudowork = 18.085 kT | heat = 47.067 kT | DeltaE = 65.149 timestep = 6.000 fs | nsteps = 256 | pseudowork = 40.299 kT | heat = 110.100 kT | DeltaE = 150.398 timestep = 6.000 fs | nsteps = 512 | pseudowork = 69.017 kT | heat = 30.255 kT | DeltaE = 99.271 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 137.037 kT | heat = -95.450 kT | DeltaE = 41.583 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 295.647 kT | heat = -127.483 kT | DeltaE = 168.164 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 560.640 kT | heat = -533.080 kT | DeltaE = 27.558 20.088 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 15.743 kT | heat = 37.516 kT | DeltaE = 53.259 timestep = 7.000 fs | nsteps = 2 | pseudowork = 15.080 kT | heat = 42.043 kT | DeltaE = 57.122 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.230 kT | heat = 62.034 kT | DeltaE = 69.263 timestep = 7.000 fs | nsteps = 8 | pseudowork = 18.110 kT | heat = 21.132 kT | DeltaE = 39.242 timestep = 7.000 fs | nsteps = 16 | pseudowork = 14.196 kT | heat = 36.094 kT | DeltaE = 50.290 timestep = 7.000 fs | nsteps = 32 | pseudowork = 25.214 kT | heat = 49.703 kT | DeltaE = 74.918 timestep = 7.000 fs | nsteps = 64 | pseudowork = 43.648 kT | heat = 111.004 kT | DeltaE = 154.652 timestep = 7.000 fs | nsteps = 128 | pseudowork = 59.737 kT | heat = 49.699 kT | DeltaE = 109.436 timestep = 7.000 fs | nsteps = 256 | pseudowork = 112.986 kT | heat = 41.383 kT | DeltaE = 154.369 timestep = 7.000 fs | nsteps = 512 | pseudowork = 211.862 kT | heat = -119.553 kT | DeltaE = 92.313 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 397.248 kT | heat = -197.345 kT | DeltaE = 199.905 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 720.287 kT | heat = -657.909 kT | DeltaE = 62.381 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1440.833 kT | heat = -1349.703 kT | DeltaE = 91.143 20.090 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 30.333 kT | heat = 12.645 kT | DeltaE = 42.977 timestep = 8.000 fs | nsteps = 2 | pseudowork = 25.167 kT | heat = 66.731 kT | DeltaE = 91.898 timestep = 8.000 fs | nsteps = 4 | pseudowork = 31.232 kT | heat = 82.378 kT | DeltaE = 113.610 timestep = 8.000 fs | nsteps = 8 | pseudowork = 32.838 kT | heat = 116.612 kT | DeltaE = 149.450 timestep = 8.000 fs | nsteps = 16 | pseudowork = 41.614 kT | heat = 56.340 kT | DeltaE = 97.954 timestep = 8.000 fs | nsteps = 32 | pseudowork = 62.476 kT | heat = -29.820 kT | DeltaE = 32.657 timestep = 8.000 fs | nsteps = 64 | pseudowork = 82.542 kT | heat = -7.958 kT | DeltaE = 74.584 timestep = 8.000 fs | nsteps = 128 | pseudowork = 149.287 kT | heat = -160.236 kT | DeltaE = -10.949 timestep = 8.000 fs | nsteps = 256 | pseudowork = 268.891 kT | heat = -227.047 kT | DeltaE = 41.843 timestep = 8.000 fs | nsteps = 512 | pseudowork = 539.279 kT | heat = -426.737 kT | DeltaE = 112.542 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1015.516 kT | heat = -851.777 kT | DeltaE = 163.737 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2002.000 kT | heat = -1938.430 kT | DeltaE = 63.563 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4094.604 kT | heat = -3944.145 kT | DeltaE = 150.459 20.091 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 46.982 kT | heat = 35.980 kT | DeltaE = 82.962 timestep = 9.000 fs | nsteps = 2 | pseudowork = 44.352 kT | heat = 48.343 kT | DeltaE = 92.695 timestep = 9.000 fs | nsteps = 4 | pseudowork = 44.909 kT | heat = 69.065 kT | DeltaE = 113.974 timestep = 9.000 fs | nsteps = 8 | pseudowork = 76.550 kT | heat = 137.609 kT | DeltaE = 214.159 timestep = 9.000 fs | nsteps = 16 | pseudowork = 82.915 kT | heat = 69.856 kT | DeltaE = 152.770 timestep = 9.000 fs | nsteps = 32 | pseudowork = 139.952 kT | heat = 13.797 kT | DeltaE = 153.749 timestep = 9.000 fs | nsteps = 64 | pseudowork = 228.722 kT | heat = -19.570 kT | DeltaE = 209.153 timestep = 9.000 fs | nsteps = 128 | pseudowork = 389.685 kT | heat = -208.503 kT | DeltaE = 181.183 timestep = 9.000 fs | nsteps = 256 | pseudowork = 783.295 kT | heat = -562.344 kT | DeltaE = 220.950 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.003 s 243.556 s elapsed this iteration GHMC sample 78 / 1000 | accepted 9877 / 10000 (98.770 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.047 kT | heat = -5.034 kT | DeltaE = -4.988 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.091 kT | heat = -8.454 kT | DeltaE = -8.364 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.197 kT | heat = -4.965 kT | DeltaE = -4.769 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.370 kT | heat = -9.081 kT | DeltaE = -8.711 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.571 kT | heat = -0.939 kT | DeltaE = -0.369 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.632 kT | heat = 20.381 kT | DeltaE = 21.013 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.206 kT | heat = 4.142 kT | DeltaE = 5.348 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.230 kT | heat = 27.630 kT | DeltaE = 28.862 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.286 kT | heat = -14.913 kT | DeltaE = -12.622 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.191 kT | heat = 0.061 kT | DeltaE = 2.256 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.620 kT | heat = 68.365 kT | DeltaE = 71.988 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 6.560 kT | heat = -39.718 kT | DeltaE = -33.159 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 13.403 kT | heat = -6.919 kT | DeltaE = 6.478 20.069 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.055 kT | heat = -6.106 kT | DeltaE = -6.052 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.099 kT | heat = -2.692 kT | DeltaE = -2.593 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.111 kT | heat = -5.080 kT | DeltaE = -4.969 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.091 kT | heat = -20.976 kT | DeltaE = -20.886 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.138 kT | heat = -34.910 kT | DeltaE = -34.772 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.447 kT | heat = 4.987 kT | DeltaE = 5.433 timestep = 1.000 fs | nsteps = 64 | pseudowork = 1.049 kT | heat = 57.509 kT | DeltaE = 58.557 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.822 kT | heat = 11.164 kT | DeltaE = 11.985 timestep = 1.000 fs | nsteps = 256 | pseudowork = 2.247 kT | heat = 18.382 kT | DeltaE = 20.627 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.770 kT | heat = 12.725 kT | DeltaE = 15.492 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.181 kT | heat = 17.828 kT | DeltaE = 21.008 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 4.165 kT | heat = -18.640 kT | DeltaE = -14.481 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.732 kT | heat = 101.864 kT | DeltaE = 103.595 20.084 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.015 kT | heat = 18.359 kT | DeltaE = 18.374 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.005 kT | heat = 25.352 kT | DeltaE = 25.357 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.038 kT | heat = 40.685 kT | DeltaE = 40.647 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.045 kT | heat = 75.579 kT | DeltaE = 75.534 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.230 kT | heat = 84.302 kT | DeltaE = 84.071 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.060 kT | heat = 41.868 kT | DeltaE = 41.807 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.209 kT | heat = 61.293 kT | DeltaE = 61.083 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.414 kT | heat = 27.311 kT | DeltaE = 26.897 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.031 kT | heat = -0.268 kT | DeltaE = -0.238 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.528 kT | heat = -1.990 kT | DeltaE = -1.462 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.564 kT | heat = 60.916 kT | DeltaE = 61.478 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.561 kT | heat = 7.786 kT | DeltaE = 6.220 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.355 kT | heat = 5.717 kT | DeltaE = 6.067 20.431 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.099 kT | heat = 9.852 kT | DeltaE = 9.951 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.160 kT | heat = -1.687 kT | DeltaE = -1.528 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.176 kT | heat = 37.550 kT | DeltaE = 37.726 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.109 kT | heat = 71.440 kT | DeltaE = 71.549 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.474 kT | heat = 26.806 kT | DeltaE = 27.279 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.328 kT | heat = 10.386 kT | DeltaE = 10.057 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.013 kT | heat = 44.673 kT | DeltaE = 44.659 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.132 kT | heat = 35.932 kT | DeltaE = 35.799 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.235 kT | heat = 67.703 kT | DeltaE = 67.467 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.451 kT | heat = 94.445 kT | DeltaE = 94.895 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 1.173 kT | heat = 100.765 kT | DeltaE = 101.935 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.720 kT | heat = 74.173 kT | DeltaE = 73.453 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -5.659 kT | heat = -19.903 kT | DeltaE = -25.559 20.092 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.016 kT | heat = -5.714 kT | DeltaE = -5.730 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.124 kT | heat = -2.118 kT | DeltaE = -2.243 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.011 kT | heat = 24.499 kT | DeltaE = 24.488 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.093 kT | heat = -21.634 kT | DeltaE = -21.541 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.517 kT | heat = -10.996 kT | DeltaE = -10.479 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.805 kT | heat = 1.889 kT | DeltaE = 2.693 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.233 kT | heat = 36.041 kT | DeltaE = 36.272 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.001 kT | heat = -3.161 kT | DeltaE = -3.162 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.258 kT | heat = 83.914 kT | DeltaE = 83.655 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.272 kT | heat = 51.448 kT | DeltaE = 51.174 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.798 kT | heat = -13.452 kT | DeltaE = -9.656 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 5.298 kT | heat = 34.538 kT | DeltaE = 39.833 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.555 kT | heat = 22.038 kT | DeltaE = 23.598 20.077 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.065 kT | heat = -13.079 kT | DeltaE = -13.145 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.598 kT | heat = 12.130 kT | DeltaE = 11.531 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.136 kT | heat = -19.187 kT | DeltaE = -19.052 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.284 kT | heat = 22.235 kT | DeltaE = 21.950 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.316 kT | heat = 58.211 kT | DeltaE = 58.527 timestep = 3.000 fs | nsteps = 32 | pseudowork = -1.477 kT | heat = 29.248 kT | DeltaE = 27.770 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.080 kT | heat = 24.674 kT | DeltaE = 24.592 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.329 kT | heat = 10.069 kT | DeltaE = 8.738 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.904 kT | heat = 19.896 kT | DeltaE = 18.990 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.276 kT | heat = 15.073 kT | DeltaE = 18.350 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.109 kT | heat = -56.825 kT | DeltaE = -52.711 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.498 kT | heat = -45.201 kT | DeltaE = -37.697 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 11.548 kT | heat = 18.726 kT | DeltaE = 30.289 20.454 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.037 kT | heat = -5.228 kT | DeltaE = -5.192 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.506 kT | heat = 9.331 kT | DeltaE = 9.837 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.083 kT | heat = 59.050 kT | DeltaE = 61.132 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.087 kT | heat = 55.349 kT | DeltaE = 56.435 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.451 kT | heat = 96.488 kT | DeltaE = 98.939 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.606 kT | heat = 6.528 kT | DeltaE = 7.134 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.746 kT | heat = 64.224 kT | DeltaE = 67.969 timestep = 4.000 fs | nsteps = 128 | pseudowork = -0.344 kT | heat = 38.605 kT | DeltaE = 38.260 timestep = 4.000 fs | nsteps = 256 | pseudowork = 0.607 kT | heat = -19.565 kT | DeltaE = -18.960 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.597 kT | heat = 52.034 kT | DeltaE = 56.631 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.560 kT | heat = 51.253 kT | DeltaE = 61.813 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 34.000 kT | heat = -33.422 kT | DeltaE = 0.581 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 66.308 kT | heat = -62.795 kT | DeltaE = 3.513 20.078 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.428 kT | heat = 6.294 kT | DeltaE = 5.865 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.223 kT | heat = 3.323 kT | DeltaE = 5.545 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.916 kT | heat = 85.701 kT | DeltaE = 90.617 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.841 kT | heat = 72.592 kT | DeltaE = 75.432 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.669 kT | heat = 58.769 kT | DeltaE = 62.438 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.878 kT | heat = 44.186 kT | DeltaE = 48.065 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.718 kT | heat = -11.606 kT | DeltaE = -6.888 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.118 kT | heat = 56.726 kT | DeltaE = 64.845 timestep = 5.000 fs | nsteps = 256 | pseudowork = 11.157 kT | heat = -9.610 kT | DeltaE = 1.549 timestep = 5.000 fs | nsteps = 512 | pseudowork = 25.924 kT | heat = -9.057 kT | DeltaE = 16.870 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 63.423 kT | heat = -0.437 kT | DeltaE = 62.990 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 107.478 kT | heat = -56.858 kT | DeltaE = 50.621 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 202.493 kT | heat = -205.847 kT | DeltaE = -3.351 20.082 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.160 kT | heat = -28.126 kT | DeltaE = -24.967 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.015 kT | heat = -26.986 kT | DeltaE = -20.971 timestep = 6.000 fs | nsteps = 4 | pseudowork = 10.001 kT | heat = 49.357 kT | DeltaE = 59.357 timestep = 6.000 fs | nsteps = 8 | pseudowork = 13.101 kT | heat = 106.758 kT | DeltaE = 119.859 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.126 kT | heat = 187.972 kT | DeltaE = 198.098 timestep = 6.000 fs | nsteps = 32 | pseudowork = 6.820 kT | heat = 26.816 kT | DeltaE = 33.635 timestep = 6.000 fs | nsteps = 64 | pseudowork = 10.485 kT | heat = 24.566 kT | DeltaE = 35.052 timestep = 6.000 fs | nsteps = 128 | pseudowork = 21.907 kT | heat = 91.503 kT | DeltaE = 113.410 timestep = 6.000 fs | nsteps = 256 | pseudowork = 45.314 kT | heat = 41.540 kT | DeltaE = 86.856 timestep = 6.000 fs | nsteps = 512 | pseudowork = 72.281 kT | heat = 46.803 kT | DeltaE = 119.083 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 124.211 kT | heat = -126.943 kT | DeltaE = -2.730 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 255.782 kT | heat = -113.488 kT | DeltaE = 142.291 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 534.567 kT | heat = -468.901 kT | DeltaE = 65.660 20.444 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.149 kT | heat = 26.275 kT | DeltaE = 32.423 timestep = 7.000 fs | nsteps = 2 | pseudowork = 14.310 kT | heat = 59.567 kT | DeltaE = 73.876 timestep = 7.000 fs | nsteps = 4 | pseudowork = 6.023 kT | heat = 77.741 kT | DeltaE = 83.763 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.224 kT | heat = 83.823 kT | DeltaE = 99.047 timestep = 7.000 fs | nsteps = 16 | pseudowork = 11.363 kT | heat = 56.010 kT | DeltaE = 67.372 timestep = 7.000 fs | nsteps = 32 | pseudowork = 23.582 kT | heat = 124.886 kT | DeltaE = 148.468 timestep = 7.000 fs | nsteps = 64 | pseudowork = 27.101 kT | heat = 21.451 kT | DeltaE = 48.552 timestep = 7.000 fs | nsteps = 128 | pseudowork = 48.063 kT | heat = 102.534 kT | DeltaE = 150.596 timestep = 7.000 fs | nsteps = 256 | pseudowork = 94.255 kT | heat = -0.461 kT | DeltaE = 93.794 timestep = 7.000 fs | nsteps = 512 | pseudowork = 215.228 kT | heat = -84.222 kT | DeltaE = 131.004 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 365.563 kT | heat = -278.567 kT | DeltaE = 86.994 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 774.302 kT | heat = -639.066 kT | DeltaE = 135.237 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1483.971 kT | heat = -1406.655 kT | DeltaE = 77.318 20.083 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 14.765 kT | heat = 25.987 kT | DeltaE = 40.752 timestep = 8.000 fs | nsteps = 2 | pseudowork = 21.838 kT | heat = 94.935 kT | DeltaE = 116.773 timestep = 8.000 fs | nsteps = 4 | pseudowork = 18.187 kT | heat = 79.391 kT | DeltaE = 97.578 timestep = 8.000 fs | nsteps = 8 | pseudowork = 26.714 kT | heat = 83.228 kT | DeltaE = 109.942 timestep = 8.000 fs | nsteps = 16 | pseudowork = 34.915 kT | heat = 65.973 kT | DeltaE = 100.887 timestep = 8.000 fs | nsteps = 32 | pseudowork = 52.842 kT | heat = 18.155 kT | DeltaE = 70.997 timestep = 8.000 fs | nsteps = 64 | pseudowork = 84.838 kT | heat = 18.011 kT | DeltaE = 102.849 timestep = 8.000 fs | nsteps = 128 | pseudowork = 158.862 kT | heat = -6.890 kT | DeltaE = 151.973 timestep = 8.000 fs | nsteps = 256 | pseudowork = 277.713 kT | heat = -128.898 kT | DeltaE = 148.814 timestep = 8.000 fs | nsteps = 512 | pseudowork = 530.135 kT | heat = -415.245 kT | DeltaE = 114.890 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1084.985 kT | heat = -911.819 kT | DeltaE = 173.171 timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.092 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 40.866 kT | heat = 23.442 kT | DeltaE = 64.308 timestep = 9.000 fs | nsteps = 2 | pseudowork = 26.836 kT | heat = 42.464 kT | DeltaE = 69.300 timestep = 9.000 fs | nsteps = 4 | pseudowork = 35.764 kT | heat = 80.994 kT | DeltaE = 116.757 timestep = 9.000 fs | nsteps = 8 | pseudowork = 68.370 kT | heat = 87.700 kT | DeltaE = 156.069 timestep = 9.000 fs | nsteps = 16 | pseudowork = 99.049 kT | heat = 92.732 kT | DeltaE = 191.781 timestep = 9.000 fs | nsteps = 32 | pseudowork = 177.841 kT | heat = 44.748 kT | DeltaE = 222.588 timestep = 9.000 fs | nsteps = 64 | pseudowork = 259.152 kT | heat = -101.552 kT | DeltaE = 157.600 timestep = 9.000 fs | nsteps = 128 | pseudowork = 451.335 kT | heat = -221.820 kT | DeltaE = 229.515 timestep = 9.000 fs | nsteps = 256 | pseudowork = 813.075 kT | heat = -670.160 kT | DeltaE = 142.915 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1489.047 kT | heat = -1278.711 kT | DeltaE = 210.333 timestep = 9.000 fs | nsteps = 1024 | pseudowork = 2892.820 kT | heat = -2725.792 kT | DeltaE = 167.025 timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.375 s 242.597 s elapsed this iteration GHMC sample 79 / 1000 | accepted 9872 / 10000 (98.720 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.016 kT | heat = -5.067 kT | DeltaE = -5.052 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.023 kT | heat = -9.189 kT | DeltaE = -9.167 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.054 kT | heat = -23.467 kT | DeltaE = -23.414 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.097 kT | heat = -29.789 kT | DeltaE = -29.693 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.153 kT | heat = -45.570 kT | DeltaE = -45.418 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.210 kT | heat = -63.561 kT | DeltaE = -63.351 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.914 kT | heat = -82.977 kT | DeltaE = -82.063 timestep = 0.500 fs | nsteps = 128 | pseudowork = 2.486 kT | heat = -134.217 kT | DeltaE = -131.730 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.062 kT | heat = -37.574 kT | DeltaE = -35.512 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.828 kT | heat = -70.008 kT | DeltaE = -67.177 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.919 kT | heat = -90.777 kT | DeltaE = -85.853 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 6.551 kT | heat = -131.290 kT | DeltaE = -124.731 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 17.838 kT | heat = -128.623 kT | DeltaE = -110.778 20.066 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.047 kT | heat = -20.191 kT | DeltaE = -20.145 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.059 kT | heat = -26.991 kT | DeltaE = -26.932 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.096 kT | heat = -34.832 kT | DeltaE = -34.737 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.186 kT | heat = 13.702 kT | DeltaE = 13.888 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.184 kT | heat = 16.995 kT | DeltaE = 17.179 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.282 kT | heat = -47.776 kT | DeltaE = -47.493 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.410 kT | heat = 12.625 kT | DeltaE = 13.034 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.581 kT | heat = -94.238 kT | DeltaE = -93.656 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.263 kT | heat = -115.965 kT | DeltaE = -116.228 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.487 kT | heat = -86.411 kT | DeltaE = -86.898 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.990 kT | heat = -37.200 kT | DeltaE = -36.209 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.258 kT | heat = -105.151 kT | DeltaE = -102.889 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.640 kT | heat = -38.439 kT | DeltaE = -33.791 20.074 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.043 kT | heat = -9.392 kT | DeltaE = -9.349 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.081 kT | heat = -22.912 kT | DeltaE = -22.832 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.194 kT | heat = -56.810 kT | DeltaE = -56.616 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.103 kT | heat = -46.716 kT | DeltaE = -46.613 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.204 kT | heat = -98.201 kT | DeltaE = -97.997 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.040 kT | heat = -77.266 kT | DeltaE = -77.307 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.039 kT | heat = -43.291 kT | DeltaE = -43.252 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.480 kT | heat = -129.532 kT | DeltaE = -130.013 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.464 kT | heat = -89.449 kT | DeltaE = -89.914 timestep = 1.500 fs | nsteps = 512 | pseudowork = -2.046 kT | heat = -119.064 kT | DeltaE = -121.109 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.404 kT | heat = -65.821 kT | DeltaE = -68.228 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.382 kT | heat = -81.518 kT | DeltaE = -81.899 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.349 kT | heat = -198.659 kT | DeltaE = -198.303 20.066 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.169 kT | heat = -3.472 kT | DeltaE = -3.303 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.279 kT | heat = -20.642 kT | DeltaE = -20.362 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.122 kT | heat = -35.275 kT | DeltaE = -35.153 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.179 kT | heat = -48.799 kT | DeltaE = -48.977 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.108 kT | heat = -68.971 kT | DeltaE = -69.079 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.398 kT | heat = 1.646 kT | DeltaE = 2.044 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.520 kT | heat = -154.998 kT | DeltaE = -155.517 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.381 kT | heat = -52.665 kT | DeltaE = -52.284 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.136 kT | heat = -88.040 kT | DeltaE = -87.905 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.099 kT | heat = -157.960 kT | DeltaE = -156.860 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 2.211 kT | heat = -83.084 kT | DeltaE = -80.877 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.646 kT | heat = -93.539 kT | DeltaE = -91.897 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.620 kT | heat = -155.829 kT | DeltaE = -157.452 20.063 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.400 kT | heat = 7.788 kT | DeltaE = 8.188 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.735 kT | heat = 5.098 kT | DeltaE = 5.832 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.217 kT | heat = 23.379 kT | DeltaE = 23.596 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.313 kT | heat = -26.707 kT | DeltaE = -27.021 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.218 kT | heat = -65.554 kT | DeltaE = -65.773 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.684 kT | heat = -67.533 kT | DeltaE = -68.218 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.349 kT | heat = -38.317 kT | DeltaE = -38.668 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.943 kT | heat = -94.043 kT | DeltaE = -94.986 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.291 kT | heat = -85.394 kT | DeltaE = -86.686 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.407 kT | heat = -107.116 kT | DeltaE = -108.525 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.538 kT | heat = -129.377 kT | DeltaE = -129.914 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.952 kT | heat = -90.950 kT | DeltaE = -93.903 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.183 kT | heat = -70.872 kT | DeltaE = -71.060 20.071 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.532 kT | heat = -26.805 kT | DeltaE = -26.273 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.839 kT | heat = -47.824 kT | DeltaE = -46.985 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.118 kT | heat = -72.202 kT | DeltaE = -72.321 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.111 kT | heat = -84.163 kT | DeltaE = -84.052 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.304 kT | heat = -83.908 kT | DeltaE = -84.213 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.809 kT | heat = -144.815 kT | DeltaE = -145.624 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.886 kT | heat = -137.209 kT | DeltaE = -139.096 timestep = 3.000 fs | nsteps = 128 | pseudowork = -2.513 kT | heat = -183.325 kT | DeltaE = -185.837 timestep = 3.000 fs | nsteps = 256 | pseudowork = -1.112 kT | heat = -39.524 kT | DeltaE = -40.636 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.352 kT | heat = -124.416 kT | DeltaE = -125.768 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.812 kT | heat = -142.862 kT | DeltaE = -143.673 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -1.907 kT | heat = -168.674 kT | DeltaE = -170.584 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -4.785 kT | heat = -124.911 kT | DeltaE = -129.703 20.077 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.598 kT | heat = -10.328 kT | DeltaE = -8.731 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.646 kT | heat = -29.671 kT | DeltaE = -27.026 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.490 kT | heat = -15.029 kT | DeltaE = -15.518 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.190 kT | heat = -46.786 kT | DeltaE = -45.597 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.323 kT | heat = -11.849 kT | DeltaE = -10.527 timestep = 4.000 fs | nsteps = 32 | pseudowork = -1.590 kT | heat = -86.839 kT | DeltaE = -88.429 timestep = 4.000 fs | nsteps = 64 | pseudowork = -0.791 kT | heat = -43.797 kT | DeltaE = -44.588 timestep = 4.000 fs | nsteps = 128 | pseudowork = -0.315 kT | heat = -165.068 kT | DeltaE = -165.383 timestep = 4.000 fs | nsteps = 256 | pseudowork = 0.380 kT | heat = -149.637 kT | DeltaE = -149.256 timestep = 4.000 fs | nsteps = 512 | pseudowork = 1.933 kT | heat = -178.705 kT | DeltaE = -176.769 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 8.456 kT | heat = -34.228 kT | DeltaE = -25.771 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 16.370 kT | heat = -74.790 kT | DeltaE = -58.416 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 35.827 kT | heat = -173.891 kT | DeltaE = -138.058 20.067 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.668 kT | heat = -19.560 kT | DeltaE = -16.892 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.462 kT | heat = -27.756 kT | DeltaE = -23.294 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.042 kT | heat = -41.554 kT | DeltaE = -40.512 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.199 kT | heat = -17.030 kT | DeltaE = -17.229 timestep = 5.000 fs | nsteps = 16 | pseudowork = -0.974 kT | heat = -46.267 kT | DeltaE = -47.242 timestep = 5.000 fs | nsteps = 32 | pseudowork = -2.754 kT | heat = -122.794 kT | DeltaE = -125.547 timestep = 5.000 fs | nsteps = 64 | pseudowork = -3.537 kT | heat = -51.960 kT | DeltaE = -55.497 timestep = 5.000 fs | nsteps = 128 | pseudowork = 0.992 kT | heat = -44.923 kT | DeltaE = -43.931 timestep = 5.000 fs | nsteps = 256 | pseudowork = 6.763 kT | heat = -56.683 kT | DeltaE = -49.919 timestep = 5.000 fs | nsteps = 512 | pseudowork = 15.084 kT | heat = -159.329 kT | DeltaE = -144.246 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 41.462 kT | heat = -163.813 kT | DeltaE = -122.351 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 86.507 kT | heat = -178.675 kT | DeltaE = -92.172 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 160.201 kT | heat = -184.267 kT | DeltaE = -24.064 20.070 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.047 kT | heat = 0.976 kT | DeltaE = 6.022 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.708 kT | heat = -25.089 kT | DeltaE = -18.381 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.843 kT | heat = -38.922 kT | DeltaE = -36.079 timestep = 6.000 fs | nsteps = 8 | pseudowork = 4.190 kT | heat = -55.009 kT | DeltaE = -50.819 timestep = 6.000 fs | nsteps = 16 | pseudowork = 7.994 kT | heat = -39.351 kT | DeltaE = -31.357 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.247 kT | heat = -101.648 kT | DeltaE = -94.401 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.561 kT | heat = -57.974 kT | DeltaE = -44.414 timestep = 6.000 fs | nsteps = 128 | pseudowork = 18.828 kT | heat = -194.061 kT | DeltaE = -175.231 timestep = 6.000 fs | nsteps = 256 | pseudowork = 55.849 kT | heat = -85.518 kT | DeltaE = -29.668 timestep = 6.000 fs | nsteps = 512 | pseudowork = 92.528 kT | heat = -234.366 kT | DeltaE = -141.835 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 156.663 kT | heat = -157.251 kT | DeltaE = -0.584 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 297.929 kT | heat = -332.799 kT | DeltaE = -34.868 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 545.420 kT | heat = -594.481 kT | DeltaE = -49.058 20.067 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.161 kT | heat = -19.807 kT | DeltaE = -11.647 timestep = 7.000 fs | nsteps = 2 | pseudowork = 6.746 kT | heat = -12.775 kT | DeltaE = -6.029 timestep = 7.000 fs | nsteps = 4 | pseudowork = 9.532 kT | heat = -7.842 kT | DeltaE = 1.690 timestep = 7.000 fs | nsteps = 8 | pseudowork = 6.713 kT | heat = -21.512 kT | DeltaE = -14.799 timestep = 7.000 fs | nsteps = 16 | pseudowork = 10.780 kT | heat = -27.506 kT | DeltaE = -16.726 timestep = 7.000 fs | nsteps = 32 | pseudowork = 11.138 kT | heat = 35.920 kT | DeltaE = 47.058 timestep = 7.000 fs | nsteps = 64 | pseudowork = 21.682 kT | heat = 60.669 kT | DeltaE = 82.351 timestep = 7.000 fs | nsteps = 128 | pseudowork = 57.278 kT | heat = -96.834 kT | DeltaE = -39.557 timestep = 7.000 fs | nsteps = 256 | pseudowork = 96.346 kT | heat = -210.516 kT | DeltaE = -114.171 timestep = 7.000 fs | nsteps = 512 | pseudowork = 201.869 kT | heat = -227.172 kT | DeltaE = -25.308 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 406.578 kT | heat = -402.663 kT | DeltaE = 3.910 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 760.583 kT | heat = -768.498 kT | DeltaE = -7.916 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1525.352 kT | heat = -1560.004 kT | DeltaE = -34.643 20.085 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.568 kT | heat = -35.122 kT | DeltaE = -13.555 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.166 kT | heat = 31.516 kT | DeltaE = 51.681 timestep = 8.000 fs | nsteps = 4 | pseudowork = 28.246 kT | heat = -2.985 kT | DeltaE = 25.261 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.468 kT | heat = -1.467 kT | DeltaE = 29.000 timestep = 8.000 fs | nsteps = 16 | pseudowork = 32.915 kT | heat = -70.488 kT | DeltaE = -37.574 timestep = 8.000 fs | nsteps = 32 | pseudowork = 48.786 kT | heat = -2.686 kT | DeltaE = 46.099 timestep = 8.000 fs | nsteps = 64 | pseudowork = 105.160 kT | heat = -52.721 kT | DeltaE = 52.438 timestep = 8.000 fs | nsteps = 128 | pseudowork = 152.561 kT | heat = -125.981 kT | DeltaE = 26.581 timestep = 8.000 fs | nsteps = 256 | pseudowork = 288.081 kT | heat = -269.853 kT | DeltaE = 18.228 timestep = 8.000 fs | nsteps = 512 | pseudowork = 567.842 kT | heat = -521.719 kT | DeltaE = 46.122 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1054.325 kT | heat = -1033.438 kT | DeltaE = 20.885 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2115.755 kT | heat = -2021.139 kT | DeltaE = 94.615 timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.075 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 45.676 kT | heat = -28.101 kT | DeltaE = 17.576 timestep = 9.000 fs | nsteps = 2 | pseudowork = 40.007 kT | heat = -32.919 kT | DeltaE = 7.088 timestep = 9.000 fs | nsteps = 4 | pseudowork = 43.126 kT | heat = 24.226 kT | DeltaE = 67.351 timestep = 9.000 fs | nsteps = 8 | pseudowork = 61.234 kT | heat = 1.606 kT | DeltaE = 62.839 timestep = 9.000 fs | nsteps = 16 | pseudowork = 103.317 kT | heat = 74.529 kT | DeltaE = 177.846 timestep = 9.000 fs | nsteps = 32 | pseudowork = 132.789 kT | heat = -42.180 kT | DeltaE = 90.610 timestep = 9.000 fs | nsteps = 64 | pseudowork = 219.619 kT | heat = -118.753 kT | DeltaE = 100.866 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.023 s 241.045 s elapsed this iteration GHMC sample 80 / 1000 | accepted 9877 / 10000 (98.770 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.013 kT | heat = 10.502 kT | DeltaE = 10.515 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.046 kT | heat = 1.391 kT | DeltaE = 1.436 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.101 kT | heat = 19.019 kT | DeltaE = 19.119 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.191 kT | heat = 40.159 kT | DeltaE = 40.350 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.374 kT | heat = 10.303 kT | DeltaE = 10.676 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.610 kT | heat = 36.440 kT | DeltaE = 37.049 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.175 kT | heat = 30.671 kT | DeltaE = 31.845 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.351 kT | heat = 12.284 kT | DeltaE = 12.634 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.332 kT | heat = 8.051 kT | DeltaE = 9.383 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.474 kT | heat = 23.191 kT | DeltaE = 27.666 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.546 kT | heat = -3.305 kT | DeltaE = 0.242 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 5.764 kT | heat = -16.779 kT | DeltaE = -11.014 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 16.376 kT | heat = -97.722 kT | DeltaE = -81.348 20.063 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = -14.062 kT | DeltaE = -14.069 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.020 kT | heat = -6.810 kT | DeltaE = -6.830 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.039 kT | heat = 4.175 kT | DeltaE = 4.214 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.208 kT | heat = 29.906 kT | DeltaE = 30.113 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.361 kT | heat = 48.373 kT | DeltaE = 48.733 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.598 kT | heat = 73.358 kT | DeltaE = 73.955 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.168 kT | heat = 60.368 kT | DeltaE = 60.536 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.520 kT | heat = 35.937 kT | DeltaE = 36.457 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.441 kT | heat = 49.433 kT | DeltaE = 49.874 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.458 kT | heat = 84.645 kT | DeltaE = 84.189 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.116 kT | heat = 40.121 kT | DeltaE = 39.007 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.145 kT | heat = -17.982 kT | DeltaE = -19.117 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -0.584 kT | heat = -22.869 kT | DeltaE = -23.441 20.448 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.024 kT | heat = -9.477 kT | DeltaE = -9.501 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.058 kT | heat = 3.212 kT | DeltaE = 3.153 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.035 kT | heat = 30.783 kT | DeltaE = 30.747 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.298 kT | heat = 64.973 kT | DeltaE = 65.270 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.191 kT | heat = 12.648 kT | DeltaE = 12.839 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.251 kT | heat = 43.027 kT | DeltaE = 43.278 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.262 kT | heat = 48.247 kT | DeltaE = 47.984 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.181 kT | heat = 38.342 kT | DeltaE = 38.521 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.475 kT | heat = 27.925 kT | DeltaE = 28.400 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.689 kT | heat = 68.064 kT | DeltaE = 68.752 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 3.100 kT | heat = 20.808 kT | DeltaE = 23.907 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.450 kT | heat = -47.619 kT | DeltaE = -47.167 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 2.855 kT | heat = 11.783 kT | DeltaE = 14.643 20.082 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.094 kT | heat = -5.154 kT | DeltaE = -5.248 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.036 kT | heat = 5.873 kT | DeltaE = 5.836 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.241 kT | heat = -7.808 kT | DeltaE = -7.568 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.078 kT | heat = -29.155 kT | DeltaE = -29.234 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.238 kT | heat = -6.724 kT | DeltaE = -6.487 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.715 kT | heat = 4.586 kT | DeltaE = 5.300 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.469 kT | heat = 25.544 kT | DeltaE = 26.011 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.358 kT | heat = 17.285 kT | DeltaE = 17.642 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.652 kT | heat = 78.333 kT | DeltaE = 78.982 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.987 kT | heat = -9.455 kT | DeltaE = -10.444 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.521 kT | heat = 20.336 kT | DeltaE = 17.814 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -5.629 kT | heat = 97.730 kT | DeltaE = 92.101 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -10.925 kT | heat = 48.879 kT | DeltaE = 37.954 20.073 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.164 kT | heat = 11.757 kT | DeltaE = 11.594 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.091 kT | heat = 29.149 kT | DeltaE = 29.058 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.136 kT | heat = 28.240 kT | DeltaE = 28.376 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.055 kT | heat = 51.228 kT | DeltaE = 51.174 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.732 kT | heat = 62.590 kT | DeltaE = 63.321 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.041 kT | heat = 41.363 kT | DeltaE = 41.403 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.074 kT | heat = 72.418 kT | DeltaE = 72.343 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.632 kT | heat = 44.706 kT | DeltaE = 43.073 timestep = 2.500 fs | nsteps = 256 | pseudowork = -2.122 kT | heat = -15.338 kT | DeltaE = -17.461 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.176 kT | heat = -45.696 kT | DeltaE = -45.523 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 7.662 kT | heat = 80.777 kT | DeltaE = 88.436 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 8.007 kT | heat = 14.322 kT | DeltaE = 22.325 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.521 kT | heat = -19.664 kT | DeltaE = -17.148 20.441 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.229 kT | heat = 6.189 kT | DeltaE = 5.959 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.008 kT | heat = -2.170 kT | DeltaE = -2.178 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.336 kT | heat = -10.402 kT | DeltaE = -10.065 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.192 kT | heat = 4.108 kT | DeltaE = 3.915 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.811 kT | heat = 142.139 kT | DeltaE = 143.950 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.998 kT | heat = 71.301 kT | DeltaE = 72.298 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.124 kT | heat = 83.399 kT | DeltaE = 84.522 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.839 kT | heat = 78.691 kT | DeltaE = 79.528 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.702 kT | heat = 41.890 kT | DeltaE = 42.589 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.386 kT | heat = 81.574 kT | DeltaE = 81.955 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.765 kT | heat = 94.175 kT | DeltaE = 96.937 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.277 kT | heat = -14.565 kT | DeltaE = -14.286 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 4.799 kT | heat = 60.444 kT | DeltaE = 65.243 20.059 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.102 kT | heat = -1.295 kT | DeltaE = -1.192 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.178 kT | heat = -13.098 kT | DeltaE = -12.920 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.833 kT | heat = 26.458 kT | DeltaE = 28.291 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.871 kT | heat = 33.645 kT | DeltaE = 35.516 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.948 kT | heat = 10.326 kT | DeltaE = 12.273 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.500 kT | heat = 29.579 kT | DeltaE = 30.078 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.140 kT | heat = 79.717 kT | DeltaE = 81.857 timestep = 4.000 fs | nsteps = 128 | pseudowork = -0.103 kT | heat = 66.028 kT | DeltaE = 65.926 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.044 kT | heat = 123.728 kT | DeltaE = 128.771 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.486 kT | heat = -1.791 kT | DeltaE = 5.694 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.267 kT | heat = -4.125 kT | DeltaE = 8.145 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 44.182 kT | heat = 19.469 kT | DeltaE = 63.655 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 59.394 kT | heat = -60.616 kT | DeltaE = -1.221 20.069 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.914 kT | heat = 56.637 kT | DeltaE = 57.550 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.997 kT | heat = 35.682 kT | DeltaE = 41.679 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.406 kT | heat = 27.233 kT | DeltaE = 29.638 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.700 kT | heat = 87.651 kT | DeltaE = 91.350 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.512 kT | heat = -6.587 kT | DeltaE = -2.075 timestep = 5.000 fs | nsteps = 32 | pseudowork = 7.839 kT | heat = 59.671 kT | DeltaE = 67.509 timestep = 5.000 fs | nsteps = 64 | pseudowork = 10.533 kT | heat = 66.137 kT | DeltaE = 76.669 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.170 kT | heat = 22.073 kT | DeltaE = 33.242 timestep = 5.000 fs | nsteps = 256 | pseudowork = 19.520 kT | heat = 51.757 kT | DeltaE = 71.275 timestep = 5.000 fs | nsteps = 512 | pseudowork = 35.212 kT | heat = 37.700 kT | DeltaE = 72.909 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 54.022 kT | heat = -14.177 kT | DeltaE = 39.841 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 90.355 kT | heat = -73.900 kT | DeltaE = 16.450 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 198.368 kT | heat = -141.889 kT | DeltaE = 56.481 20.427 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.947 kT | heat = 23.548 kT | DeltaE = 28.494 timestep = 6.000 fs | nsteps = 2 | pseudowork = 13.690 kT | heat = 64.656 kT | DeltaE = 78.344 timestep = 6.000 fs | nsteps = 4 | pseudowork = 12.476 kT | heat = 66.924 kT | DeltaE = 79.400 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.117 kT | heat = 82.498 kT | DeltaE = 90.615 timestep = 6.000 fs | nsteps = 16 | pseudowork = 5.266 kT | heat = 33.333 kT | DeltaE = 38.598 timestep = 6.000 fs | nsteps = 32 | pseudowork = 4.931 kT | heat = -9.082 kT | DeltaE = -4.153 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.155 kT | heat = 26.271 kT | DeltaE = 40.424 timestep = 6.000 fs | nsteps = 128 | pseudowork = 16.825 kT | heat = 34.265 kT | DeltaE = 51.089 timestep = 6.000 fs | nsteps = 256 | pseudowork = 25.383 kT | heat = -25.230 kT | DeltaE = 0.154 timestep = 6.000 fs | nsteps = 512 | pseudowork = 62.708 kT | heat = -68.456 kT | DeltaE = -5.748 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 137.802 kT | heat = -148.065 kT | DeltaE = -10.262 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 288.921 kT | heat = -241.049 kT | DeltaE = 47.874 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 556.287 kT | heat = -552.934 kT | DeltaE = 3.361 20.071 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 13.796 kT | heat = 46.746 kT | DeltaE = 60.541 timestep = 7.000 fs | nsteps = 2 | pseudowork = 17.445 kT | heat = 63.473 kT | DeltaE = 80.918 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.609 kT | heat = 66.908 kT | DeltaE = 79.518 timestep = 7.000 fs | nsteps = 8 | pseudowork = 19.310 kT | heat = 106.784 kT | DeltaE = 126.094 timestep = 7.000 fs | nsteps = 16 | pseudowork = 26.367 kT | heat = 85.410 kT | DeltaE = 111.776 timestep = 7.000 fs | nsteps = 32 | pseudowork = 26.389 kT | heat = 100.191 kT | DeltaE = 126.580 timestep = 7.000 fs | nsteps = 64 | pseudowork = 30.016 kT | heat = 50.695 kT | DeltaE = 80.711 timestep = 7.000 fs | nsteps = 128 | pseudowork = 56.455 kT | heat = 6.438 kT | DeltaE = 62.892 timestep = 7.000 fs | nsteps = 256 | pseudowork = 101.716 kT | heat = -57.472 kT | DeltaE = 44.243 timestep = 7.000 fs | nsteps = 512 | pseudowork = 200.792 kT | heat = -168.735 kT | DeltaE = 32.057 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 374.110 kT | heat = -272.722 kT | DeltaE = 101.385 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 764.673 kT | heat = -689.060 kT | DeltaE = 75.612 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1526.177 kT | heat = -1487.393 kT | DeltaE = 38.784 20.069 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 28.118 kT | heat = 1.218 kT | DeltaE = 29.335 timestep = 8.000 fs | nsteps = 2 | pseudowork = 27.158 kT | heat = 58.766 kT | DeltaE = 85.923 timestep = 8.000 fs | nsteps = 4 | pseudowork = 28.477 kT | heat = 83.788 kT | DeltaE = 112.264 timestep = 8.000 fs | nsteps = 8 | pseudowork = 40.417 kT | heat = 120.286 kT | DeltaE = 160.703 timestep = 8.000 fs | nsteps = 16 | pseudowork = 32.817 kT | heat = 34.672 kT | DeltaE = 67.488 timestep = 8.000 fs | nsteps = 32 | pseudowork = 62.671 kT | heat = 96.590 kT | DeltaE = 159.261 timestep = 8.000 fs | nsteps = 64 | pseudowork = 97.080 kT | heat = 5.029 kT | DeltaE = 102.109 timestep = 8.000 fs | nsteps = 128 | pseudowork = 175.718 kT | heat = -69.325 kT | DeltaE = 106.392 timestep = 8.000 fs | nsteps = 256 | pseudowork = 278.586 kT | heat = -188.799 kT | DeltaE = 89.785 timestep = 8.000 fs | nsteps = 512 | pseudowork = 579.904 kT | heat = -419.493 kT | DeltaE = 160.411 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1114.145 kT | heat = -966.892 kT | DeltaE = 147.253 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2076.396 kT | heat = -1964.537 kT | DeltaE = 111.856 timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.422 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 56.259 kT | heat = 26.476 kT | DeltaE = 82.734 timestep = 9.000 fs | nsteps = 2 | pseudowork = 48.134 kT | heat = 47.743 kT | DeltaE = 95.876 timestep = 9.000 fs | nsteps = 4 | pseudowork = 83.853 kT | heat = 71.086 kT | DeltaE = 154.939 timestep = 9.000 fs | nsteps = 8 | pseudowork = 75.764 kT | heat = 105.288 kT | DeltaE = 181.051 timestep = 9.000 fs | nsteps = 16 | pseudowork = 78.025 kT | heat = -23.882 kT | DeltaE = 54.143 timestep = 9.000 fs | nsteps = 32 | pseudowork = 153.488 kT | heat = -26.192 kT | DeltaE = 127.296 timestep = 9.000 fs | nsteps = 64 | pseudowork = 238.120 kT | heat = 42.897 kT | DeltaE = 281.018 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.932 s 242.405 s elapsed this iteration GHMC sample 81 / 1000 | accepted 9879 / 10000 (98.790 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.002 kT | heat = -11.731 kT | DeltaE = -11.729 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.001 kT | heat = -18.460 kT | DeltaE = -18.461 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.048 kT | heat = -4.201 kT | DeltaE = -4.153 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.076 kT | heat = 11.140 kT | DeltaE = 11.217 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.119 kT | heat = -15.486 kT | DeltaE = -15.366 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.228 kT | heat = 33.055 kT | DeltaE = 33.283 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.124 kT | heat = 10.998 kT | DeltaE = 11.123 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.051 kT | heat = -17.314 kT | DeltaE = -17.364 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.584 kT | heat = -14.333 kT | DeltaE = -13.747 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.349 kT | heat = -106.733 kT | DeltaE = -103.381 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.530 kT | heat = -0.454 kT | DeltaE = 8.076 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.029 kT | heat = -137.553 kT | DeltaE = -122.526 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.810 kT | heat = -63.605 kT | DeltaE = -38.799 20.054 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.026 kT | heat = -6.489 kT | DeltaE = -6.463 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.063 kT | heat = -9.043 kT | DeltaE = -8.980 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.120 kT | heat = -17.231 kT | DeltaE = -17.111 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.210 kT | heat = -34.189 kT | DeltaE = -33.980 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.053 kT | heat = -52.735 kT | DeltaE = -52.682 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.109 kT | heat = -11.509 kT | DeltaE = -11.400 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.128 kT | heat = 13.596 kT | DeltaE = 13.723 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.571 kT | heat = 23.318 kT | DeltaE = 22.746 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.819 kT | heat = 57.701 kT | DeltaE = 55.882 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.144 kT | heat = -60.662 kT | DeltaE = -61.806 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.588 kT | heat = 41.931 kT | DeltaE = 40.340 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.579 kT | heat = 69.315 kT | DeltaE = 68.728 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.302 kT | heat = -7.413 kT | DeltaE = -2.122 20.078 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.058 kT | heat = 14.813 kT | DeltaE = 14.871 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.136 kT | heat = 23.015 kT | DeltaE = 23.151 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.317 kT | heat = 14.114 kT | DeltaE = 14.432 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.294 kT | heat = 27.347 kT | DeltaE = 27.642 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.147 kT | heat = 19.939 kT | DeltaE = 20.087 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.046 kT | heat = -2.961 kT | DeltaE = -3.006 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.167 kT | heat = -58.346 kT | DeltaE = -58.514 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.368 kT | heat = 39.792 kT | DeltaE = 40.159 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.183 kT | heat = 3.417 kT | DeltaE = 3.599 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.149 kT | heat = -61.568 kT | DeltaE = -61.720 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.209 kT | heat = -11.751 kT | DeltaE = -13.967 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.841 kT | heat = -47.128 kT | DeltaE = -49.975 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.839 kT | heat = -71.053 kT | DeltaE = -72.902 20.077 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.110 kT | heat = -20.297 kT | DeltaE = -20.186 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.197 kT | heat = -24.029 kT | DeltaE = -23.831 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.430 kT | heat = 15.331 kT | DeltaE = 15.761 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.226 kT | heat = 46.403 kT | DeltaE = 46.629 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.311 kT | heat = -1.710 kT | DeltaE = -1.399 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.117 kT | heat = -1.753 kT | DeltaE = -1.870 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.209 kT | heat = -39.731 kT | DeltaE = -39.939 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.470 kT | heat = -13.209 kT | DeltaE = -13.679 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.132 kT | heat = -35.086 kT | DeltaE = -35.219 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.093 kT | heat = 42.345 kT | DeltaE = 41.253 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.558 kT | heat = -3.410 kT | DeltaE = -3.966 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.617 kT | heat = -54.399 kT | DeltaE = -58.012 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.682 kT | heat = -108.290 kT | DeltaE = -108.969 20.074 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.208 kT | heat = 8.737 kT | DeltaE = 8.945 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.410 kT | heat = 37.946 kT | DeltaE = 38.356 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.815 kT | heat = 32.093 kT | DeltaE = 32.908 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.187 kT | heat = 60.620 kT | DeltaE = 60.807 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.548 kT | heat = 18.272 kT | DeltaE = 18.821 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.061 kT | heat = -3.134 kT | DeltaE = -3.194 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.574 kT | heat = 22.652 kT | DeltaE = 23.227 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.737 kT | heat = -76.712 kT | DeltaE = -77.451 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.075 kT | heat = 46.144 kT | DeltaE = 46.071 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.346 kT | heat = -6.861 kT | DeltaE = -6.512 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.244 kT | heat = -55.760 kT | DeltaE = -57.001 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.064 kT | heat = -65.173 kT | DeltaE = -66.235 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -5.241 kT | heat = 0.379 kT | DeltaE = -4.857 20.065 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.288 kT | heat = 14.246 kT | DeltaE = 14.534 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.010 kT | heat = 17.536 kT | DeltaE = 18.546 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.234 kT | heat = 45.956 kT | DeltaE = 47.190 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.621 kT | heat = -6.883 kT | DeltaE = -6.262 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.138 kT | heat = -22.736 kT | DeltaE = -22.598 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.414 kT | heat = -14.987 kT | DeltaE = -14.573 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.560 kT | heat = -30.915 kT | DeltaE = -32.474 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.555 kT | heat = 25.966 kT | DeltaE = 25.412 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.952 kT | heat = -27.355 kT | DeltaE = -25.402 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.951 kT | heat = -26.639 kT | DeltaE = -25.684 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.197 kT | heat = -10.829 kT | DeltaE = -9.625 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -0.117 kT | heat = -67.538 kT | DeltaE = -67.652 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.768 kT | heat = -59.676 kT | DeltaE = -55.906 20.085 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.830 kT | heat = 39.429 kT | DeltaE = 41.258 timestep = 4.000 fs | nsteps = 2 | pseudowork = 4.137 kT | heat = 32.609 kT | DeltaE = 36.747 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.651 kT | heat = 17.154 kT | DeltaE = 19.806 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.052 kT | heat = -35.346 kT | DeltaE = -34.294 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.121 kT | heat = 19.417 kT | DeltaE = 21.538 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.280 kT | heat = -3.249 kT | DeltaE = 0.032 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.288 kT | heat = 35.444 kT | DeltaE = 37.733 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.816 kT | heat = -30.125 kT | DeltaE = -25.307 timestep = 4.000 fs | nsteps = 256 | pseudowork = 10.522 kT | heat = 41.184 kT | DeltaE = 51.706 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.682 kT | heat = -22.225 kT | DeltaE = -13.545 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 13.686 kT | heat = -88.138 kT | DeltaE = -74.452 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 20.018 kT | heat = -78.198 kT | DeltaE = -58.187 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 43.574 kT | heat = 31.888 kT | DeltaE = 75.460 20.060 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.867 kT | heat = -2.606 kT | DeltaE = 0.262 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.798 kT | heat = 9.010 kT | DeltaE = 14.808 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.392 kT | heat = 21.736 kT | DeltaE = 23.128 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.828 kT | heat = 11.452 kT | DeltaE = 12.279 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.785 kT | heat = -44.183 kT | DeltaE = -43.399 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.820 kT | heat = -8.977 kT | DeltaE = -6.158 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.505 kT | heat = 55.932 kT | DeltaE = 62.436 timestep = 5.000 fs | nsteps = 128 | pseudowork = 1.319 kT | heat = -65.539 kT | DeltaE = -64.221 timestep = 5.000 fs | nsteps = 256 | pseudowork = 12.119 kT | heat = -1.863 kT | DeltaE = 10.254 timestep = 5.000 fs | nsteps = 512 | pseudowork = 24.861 kT | heat = -37.897 kT | DeltaE = -13.039 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 39.175 kT | heat = -83.242 kT | DeltaE = -44.073 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 86.903 kT | heat = -151.050 kT | DeltaE = -64.153 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 177.501 kT | heat = -162.390 kT | DeltaE = 15.108 20.067 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.825 kT | heat = 4.498 kT | DeltaE = 9.324 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.933 kT | heat = -14.259 kT | DeltaE = -8.325 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.134 kT | heat = -3.015 kT | DeltaE = 3.119 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.276 kT | heat = -41.528 kT | DeltaE = -38.252 timestep = 6.000 fs | nsteps = 16 | pseudowork = 12.664 kT | heat = 31.106 kT | DeltaE = 43.770 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.019 kT | heat = -24.941 kT | DeltaE = -13.922 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.187 kT | heat = -28.882 kT | DeltaE = -15.695 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.076 kT | heat = 46.083 kT | DeltaE = 73.161 timestep = 6.000 fs | nsteps = 256 | pseudowork = 34.831 kT | heat = -25.290 kT | DeltaE = 9.541 timestep = 6.000 fs | nsteps = 512 | pseudowork = 64.819 kT | heat = -111.584 kT | DeltaE = -46.765 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 142.696 kT | heat = -46.319 kT | DeltaE = 96.375 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 284.912 kT | heat = -172.008 kT | DeltaE = 112.898 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 545.093 kT | heat = -490.308 kT | DeltaE = 54.771 20.068 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 15.933 kT | heat = 42.451 kT | DeltaE = 58.384 timestep = 7.000 fs | nsteps = 2 | pseudowork = 19.980 kT | heat = 46.088 kT | DeltaE = 66.069 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.333 kT | heat = 25.278 kT | DeltaE = 33.613 timestep = 7.000 fs | nsteps = 8 | pseudowork = 17.472 kT | heat = 11.583 kT | DeltaE = 29.055 timestep = 7.000 fs | nsteps = 16 | pseudowork = 11.248 kT | heat = -12.010 kT | DeltaE = -0.762 timestep = 7.000 fs | nsteps = 32 | pseudowork = 16.238 kT | heat = 15.320 kT | DeltaE = 31.558 timestep = 7.000 fs | nsteps = 64 | pseudowork = 27.719 kT | heat = 53.288 kT | DeltaE = 81.008 timestep = 7.000 fs | nsteps = 128 | pseudowork = 44.158 kT | heat = -44.839 kT | DeltaE = -0.682 timestep = 7.000 fs | nsteps = 256 | pseudowork = 82.046 kT | heat = -20.000 kT | DeltaE = 62.046 timestep = 7.000 fs | nsteps = 512 | pseudowork = 169.656 kT | heat = -85.267 kT | DeltaE = 84.390 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 337.794 kT | heat = -311.822 kT | DeltaE = 25.973 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 689.373 kT | heat = -643.959 kT | DeltaE = 45.416 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1432.540 kT | heat = -1381.828 kT | DeltaE = 50.709 20.061 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 25.509 kT | heat = 38.310 kT | DeltaE = 63.819 timestep = 8.000 fs | nsteps = 2 | pseudowork = 29.183 kT | heat = 83.633 kT | DeltaE = 112.817 timestep = 8.000 fs | nsteps = 4 | pseudowork = 34.608 kT | heat = 85.255 kT | DeltaE = 119.864 timestep = 8.000 fs | nsteps = 8 | pseudowork = 38.796 kT | heat = 82.232 kT | DeltaE = 121.028 timestep = 8.000 fs | nsteps = 16 | pseudowork = 27.144 kT | heat = 27.583 kT | DeltaE = 54.727 timestep = 8.000 fs | nsteps = 32 | pseudowork = 55.563 kT | heat = -1.836 kT | DeltaE = 53.727 timestep = 8.000 fs | nsteps = 64 | pseudowork = 98.883 kT | heat = -17.265 kT | DeltaE = 81.618 timestep = 8.000 fs | nsteps = 128 | pseudowork = 151.818 kT | heat = -42.012 kT | DeltaE = 109.806 timestep = 8.000 fs | nsteps = 256 | pseudowork = 305.330 kT | heat = -206.156 kT | DeltaE = 99.176 timestep = 8.000 fs | nsteps = 512 | pseudowork = 559.636 kT | heat = -434.016 kT | DeltaE = 125.618 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1022.861 kT | heat = -1025.958 kT | DeltaE = -3.099 timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.031 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 50.037 kT | heat = -2.835 kT | DeltaE = 47.202 timestep = 9.000 fs | nsteps = 2 | pseudowork = 48.307 kT | heat = 75.418 kT | DeltaE = 123.725 timestep = 9.000 fs | nsteps = 4 | pseudowork = 62.696 kT | heat = 99.707 kT | DeltaE = 162.403 timestep = 9.000 fs | nsteps = 8 | pseudowork = 67.660 kT | heat = -2.866 kT | DeltaE = 64.793 timestep = 9.000 fs | nsteps = 16 | pseudowork = 95.030 kT | heat = 29.090 kT | DeltaE = 124.119 timestep = 9.000 fs | nsteps = 32 | pseudowork = 162.726 kT | heat = -55.820 kT | DeltaE = 106.905 timestep = 9.000 fs | nsteps = 64 | pseudowork = 260.151 kT | heat = -93.958 kT | DeltaE = 166.194 timestep = 9.000 fs | nsteps = 128 | pseudowork = 462.174 kT | heat = -312.690 kT | DeltaE = 149.484 timestep = 9.000 fs | nsteps = 256 | pseudowork = 813.795 kT | heat = -661.645 kT | DeltaE = 152.150 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.969 s 240.925 s elapsed this iteration GHMC sample 82 / 1000 | accepted 9878 / 10000 (98.780 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.021 kT | heat = 9.271 kT | DeltaE = 9.292 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.053 kT | heat = 19.068 kT | DeltaE = 19.120 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.086 kT | heat = 21.407 kT | DeltaE = 21.493 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.120 kT | heat = 29.380 kT | DeltaE = 29.501 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.165 kT | heat = -1.740 kT | DeltaE = -1.576 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.643 kT | heat = -19.826 kT | DeltaE = -19.184 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.564 kT | heat = -11.634 kT | DeltaE = -10.071 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.596 kT | heat = 8.369 kT | DeltaE = 8.964 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.307 kT | heat = -9.705 kT | DeltaE = -8.397 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.510 kT | heat = -66.993 kT | DeltaE = -65.482 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.176 kT | heat = -87.335 kT | DeltaE = -81.161 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.819 kT | heat = -89.889 kT | DeltaE = -78.072 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 22.460 kT | heat = -16.008 kT | DeltaE = 6.456 20.054 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.028 kT | heat = -20.206 kT | DeltaE = -20.179 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.040 kT | heat = -29.760 kT | DeltaE = -29.720 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.076 kT | heat = -26.638 kT | DeltaE = -26.562 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.102 kT | heat = -29.681 kT | DeltaE = -29.579 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.049 kT | heat = -25.861 kT | DeltaE = -25.812 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.264 kT | heat = 39.792 kT | DeltaE = 40.056 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.359 kT | heat = -16.967 kT | DeltaE = -17.326 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.247 kT | heat = -29.853 kT | DeltaE = -30.099 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.370 kT | heat = -21.074 kT | DeltaE = -20.704 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.026 kT | heat = -2.880 kT | DeltaE = -2.903 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.499 kT | heat = 22.157 kT | DeltaE = 22.661 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.385 kT | heat = -63.991 kT | DeltaE = -64.368 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.718 kT | heat = -65.245 kT | DeltaE = -63.518 20.097 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.021 kT | heat = -20.915 kT | DeltaE = -20.893 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.056 kT | heat = -20.539 kT | DeltaE = -20.483 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.092 kT | heat = -22.779 kT | DeltaE = -22.688 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.039 kT | heat = 3.330 kT | DeltaE = 3.370 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.014 kT | heat = -16.655 kT | DeltaE = -16.668 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.075 kT | heat = -16.452 kT | DeltaE = -16.376 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.312 kT | heat = -49.417 kT | DeltaE = -49.105 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.343 kT | heat = -35.399 kT | DeltaE = -35.055 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.020 kT | heat = -0.247 kT | DeltaE = -0.266 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.429 kT | heat = -89.144 kT | DeltaE = -88.713 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.843 kT | heat = -2.371 kT | DeltaE = -0.526 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.638 kT | heat = 1.204 kT | DeltaE = 2.846 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 4.064 kT | heat = -50.913 kT | DeltaE = -46.850 20.058 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.002 kT | heat = 7.187 kT | DeltaE = 7.189 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.056 kT | heat = 39.396 kT | DeltaE = 39.452 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.438 kT | heat = 36.103 kT | DeltaE = 36.541 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.090 kT | heat = 1.910 kT | DeltaE = 1.999 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.301 kT | heat = -6.234 kT | DeltaE = -5.932 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.265 kT | heat = -42.061 kT | DeltaE = -42.327 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.408 kT | heat = -77.844 kT | DeltaE = -78.252 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.508 kT | heat = -79.386 kT | DeltaE = -79.896 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.497 kT | heat = -80.112 kT | DeltaE = -80.609 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.213 kT | heat = -50.724 kT | DeltaE = -49.512 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 1.912 kT | heat = -119.958 kT | DeltaE = -118.048 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.083 kT | heat = -103.475 kT | DeltaE = -103.396 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.974 kT | heat = 4.779 kT | DeltaE = -0.202 20.416 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.015 kT | heat = -30.794 kT | DeltaE = -30.809 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.070 kT | heat = -8.166 kT | DeltaE = -8.096 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.260 kT | heat = -33.339 kT | DeltaE = -33.079 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.376 kT | heat = -2.722 kT | DeltaE = -3.098 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.156 kT | heat = -35.557 kT | DeltaE = -35.713 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.373 kT | heat = -2.484 kT | DeltaE = -2.112 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.176 kT | heat = -9.949 kT | DeltaE = -11.125 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.500 kT | heat = 24.337 kT | DeltaE = 24.837 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.313 kT | heat = 8.304 kT | DeltaE = 9.617 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.590 kT | heat = -32.856 kT | DeltaE = -33.449 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.009 kT | heat = -48.706 kT | DeltaE = -49.718 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.181 kT | heat = 1.398 kT | DeltaE = 1.572 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 4.575 kT | heat = -92.401 kT | DeltaE = -87.829 20.064 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.012 kT | heat = -14.266 kT | DeltaE = -14.278 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.091 kT | heat = -17.600 kT | DeltaE = -17.509 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.935 kT | heat = 9.142 kT | DeltaE = 10.077 timestep = 3.000 fs | nsteps = 8 | pseudowork = -1.414 kT | heat = -29.010 kT | DeltaE = -30.424 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.255 kT | heat = -14.875 kT | DeltaE = -15.129 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.896 kT | heat = -57.727 kT | DeltaE = -58.624 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.693 kT | heat = 9.934 kT | DeltaE = 9.241 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.220 kT | heat = -75.454 kT | DeltaE = -76.672 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.545 kT | heat = -11.906 kT | DeltaE = -12.448 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.562 kT | heat = -76.232 kT | DeltaE = -75.666 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.197 kT | heat = -50.301 kT | DeltaE = -47.101 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 3.185 kT | heat = -70.009 kT | DeltaE = -66.821 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 6.458 kT | heat = -81.823 kT | DeltaE = -75.362 20.067 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.264 kT | heat = -8.458 kT | DeltaE = -8.722 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.297 kT | heat = -9.444 kT | DeltaE = -9.147 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.171 kT | heat = -15.698 kT | DeltaE = -15.527 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.432 kT | heat = 8.002 kT | DeltaE = 9.434 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.204 kT | heat = -27.859 kT | DeltaE = -26.655 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.410 kT | heat = -19.389 kT | DeltaE = -16.979 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.551 kT | heat = 24.178 kT | DeltaE = 28.729 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.406 kT | heat = -23.729 kT | DeltaE = -19.323 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.122 kT | heat = -22.576 kT | DeltaE = -16.455 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.458 kT | heat = -50.871 kT | DeltaE = -39.415 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 15.462 kT | heat = -59.181 kT | DeltaE = -43.722 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 18.437 kT | heat = -21.416 kT | DeltaE = -2.986 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 27.701 kT | heat = -9.771 kT | DeltaE = 17.924 20.431 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.321 kT | heat = -11.135 kT | DeltaE = -10.814 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.239 kT | heat = 4.420 kT | DeltaE = 6.659 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.920 kT | heat = -25.214 kT | DeltaE = -26.133 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.123 kT | heat = -19.840 kT | DeltaE = -18.718 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.735 kT | heat = -0.264 kT | DeltaE = 2.470 timestep = 5.000 fs | nsteps = 32 | pseudowork = 8.642 kT | heat = 29.154 kT | DeltaE = 37.795 timestep = 5.000 fs | nsteps = 64 | pseudowork = 9.341 kT | heat = -11.823 kT | DeltaE = -2.483 timestep = 5.000 fs | nsteps = 128 | pseudowork = 13.086 kT | heat = -66.115 kT | DeltaE = -53.031 timestep = 5.000 fs | nsteps = 256 | pseudowork = 14.820 kT | heat = -38.554 kT | DeltaE = -23.737 timestep = 5.000 fs | nsteps = 512 | pseudowork = 24.872 kT | heat = -95.054 kT | DeltaE = -70.186 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 50.056 kT | heat = 12.889 kT | DeltaE = 62.942 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 99.274 kT | heat = -121.871 kT | DeltaE = -22.595 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 192.422 kT | heat = -281.742 kT | DeltaE = -89.326 20.068 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.422 kT | heat = -50.370 kT | DeltaE = -48.948 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.971 kT | heat = -11.099 kT | DeltaE = -7.129 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.394 kT | heat = 8.640 kT | DeltaE = 12.034 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.732 kT | heat = 48.590 kT | DeltaE = 56.323 timestep = 6.000 fs | nsteps = 16 | pseudowork = 7.449 kT | heat = 16.340 kT | DeltaE = 23.790 timestep = 6.000 fs | nsteps = 32 | pseudowork = 8.740 kT | heat = 20.653 kT | DeltaE = 29.393 timestep = 6.000 fs | nsteps = 64 | pseudowork = 9.311 kT | heat = -9.645 kT | DeltaE = -0.333 timestep = 6.000 fs | nsteps = 128 | pseudowork = 16.693 kT | heat = -61.757 kT | DeltaE = -45.064 timestep = 6.000 fs | nsteps = 256 | pseudowork = 31.022 kT | heat = 34.200 kT | DeltaE = 65.224 timestep = 6.000 fs | nsteps = 512 | pseudowork = 61.714 kT | heat = -8.017 kT | DeltaE = 53.698 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 139.489 kT | heat = -195.338 kT | DeltaE = -55.849 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 250.772 kT | heat = -300.157 kT | DeltaE = -49.388 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 497.272 kT | heat = -514.674 kT | DeltaE = -17.409 20.078 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 4.963 kT | heat = -19.984 kT | DeltaE = -15.021 timestep = 7.000 fs | nsteps = 2 | pseudowork = 5.017 kT | heat = -22.155 kT | DeltaE = -17.138 timestep = 7.000 fs | nsteps = 4 | pseudowork = 11.362 kT | heat = 21.138 kT | DeltaE = 32.500 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.588 kT | heat = 32.994 kT | DeltaE = 46.582 timestep = 7.000 fs | nsteps = 16 | pseudowork = 6.942 kT | heat = 41.378 kT | DeltaE = 48.320 timestep = 7.000 fs | nsteps = 32 | pseudowork = 21.903 kT | heat = -35.271 kT | DeltaE = -13.368 timestep = 7.000 fs | nsteps = 64 | pseudowork = 39.181 kT | heat = 34.675 kT | DeltaE = 73.857 timestep = 7.000 fs | nsteps = 128 | pseudowork = 51.453 kT | heat = -58.873 kT | DeltaE = -7.418 timestep = 7.000 fs | nsteps = 256 | pseudowork = 93.379 kT | heat = -92.584 kT | DeltaE = 0.796 timestep = 7.000 fs | nsteps = 512 | pseudowork = 212.766 kT | heat = -173.825 kT | DeltaE = 38.942 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 394.932 kT | heat = -382.318 kT | DeltaE = 12.618 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 801.792 kT | heat = -782.798 kT | DeltaE = 18.996 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1480.031 kT | heat = -1375.565 kT | DeltaE = 104.469 20.455 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 17.079 kT | heat = -34.695 kT | DeltaE = -17.616 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.094 kT | heat = -40.625 kT | DeltaE = -20.531 timestep = 8.000 fs | nsteps = 4 | pseudowork = 9.340 kT | heat = -0.990 kT | DeltaE = 8.351 timestep = 8.000 fs | nsteps = 8 | pseudowork = 35.770 kT | heat = -27.374 kT | DeltaE = 8.396 timestep = 8.000 fs | nsteps = 16 | pseudowork = 47.468 kT | heat = 5.354 kT | DeltaE = 52.822 timestep = 8.000 fs | nsteps = 32 | pseudowork = 71.143 kT | heat = 47.731 kT | DeltaE = 118.874 timestep = 8.000 fs | nsteps = 64 | pseudowork = 92.155 kT | heat = -54.588 kT | DeltaE = 37.567 timestep = 8.000 fs | nsteps = 128 | pseudowork = 147.864 kT | heat = -103.659 kT | DeltaE = 44.206 timestep = 8.000 fs | nsteps = 256 | pseudowork = 258.040 kT | heat = -182.145 kT | DeltaE = 75.897 timestep = 8.000 fs | nsteps = 512 | pseudowork = 526.585 kT | heat = -443.359 kT | DeltaE = 83.228 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1035.781 kT | heat = -908.297 kT | DeltaE = 127.486 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2015.080 kT | heat = -2000.566 kT | DeltaE = 14.511 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4130.993 kT | heat = -4032.362 kT | DeltaE = 98.629 20.136 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 43.934 kT | heat = 47.964 kT | DeltaE = 91.898 timestep = 9.000 fs | nsteps = 2 | pseudowork = 40.372 kT | heat = 61.637 kT | DeltaE = 102.008 timestep = 9.000 fs | nsteps = 4 | pseudowork = 50.279 kT | heat = 71.762 kT | DeltaE = 122.041 timestep = 9.000 fs | nsteps = 8 | pseudowork = 72.619 kT | heat = 39.341 kT | DeltaE = 111.959 timestep = 9.000 fs | nsteps = 16 | pseudowork = 100.249 kT | heat = 64.093 kT | DeltaE = 164.342 timestep = 9.000 fs | nsteps = 32 | pseudowork = 137.528 kT | heat = 47.776 kT | DeltaE = 185.305 timestep = 9.000 fs | nsteps = 64 | pseudowork = 263.264 kT | heat = -82.403 kT | DeltaE = 180.862 timestep = 9.000 fs | nsteps = 128 | pseudowork = 465.333 kT | heat = -429.962 kT | DeltaE = 35.371 timestep = 9.000 fs | nsteps = 256 | pseudowork = 827.499 kT | heat = -691.822 kT | DeltaE = 135.676 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.048 s 242.660 s elapsed this iteration GHMC sample 83 / 1000 | accepted 9902 / 10000 (99.020 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.007 kT | heat = 3.023 kT | DeltaE = 3.030 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.021 kT | heat = 6.295 kT | DeltaE = 6.317 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.063 kT | heat = 34.199 kT | DeltaE = 34.262 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.100 kT | heat = 32.645 kT | DeltaE = 32.746 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.178 kT | heat = 28.465 kT | DeltaE = 28.643 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.270 kT | heat = 18.721 kT | DeltaE = 18.451 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.127 kT | heat = 4.174 kT | DeltaE = 4.048 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.787 kT | heat = -31.550 kT | DeltaE = -29.761 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.670 kT | heat = -50.271 kT | DeltaE = -48.601 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.225 kT | heat = -58.550 kT | DeltaE = -54.324 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.532 kT | heat = -89.340 kT | DeltaE = -82.805 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.206 kT | heat = -50.956 kT | DeltaE = -41.748 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 15.893 kT | heat = -54.835 kT | DeltaE = -38.945 20.092 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.028 kT | heat = -2.767 kT | DeltaE = -2.738 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.027 kT | heat = -4.080 kT | DeltaE = -4.053 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.059 kT | heat = -6.203 kT | DeltaE = -6.144 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.079 kT | heat = 30.078 kT | DeltaE = 29.999 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.133 kT | heat = -33.437 kT | DeltaE = -33.570 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.570 kT | heat = -26.168 kT | DeltaE = -26.738 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.470 kT | heat = 59.596 kT | DeltaE = 59.128 timestep = 1.000 fs | nsteps = 128 | pseudowork = -1.395 kT | heat = -50.724 kT | DeltaE = -52.118 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.896 kT | heat = -1.885 kT | DeltaE = -2.783 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.376 kT | heat = 44.835 kT | DeltaE = 44.459 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.097 kT | heat = 15.971 kT | DeltaE = 14.872 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -3.905 kT | heat = 15.470 kT | DeltaE = 11.565 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -3.366 kT | heat = -29.095 kT | DeltaE = -32.468 20.079 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.043 kT | heat = 25.177 kT | DeltaE = 25.220 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.064 kT | heat = 35.489 kT | DeltaE = 35.553 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.037 kT | heat = 35.915 kT | DeltaE = 35.878 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.380 kT | heat = 28.111 kT | DeltaE = 27.731 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.316 kT | heat = 33.077 kT | DeltaE = 32.762 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.143 kT | heat = 8.165 kT | DeltaE = 8.022 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.349 kT | heat = -62.075 kT | DeltaE = -62.424 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.932 kT | heat = 17.108 kT | DeltaE = 18.041 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.400 kT | heat = 7.909 kT | DeltaE = 8.311 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.645 kT | heat = -27.983 kT | DeltaE = -26.337 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 2.612 kT | heat = -36.518 kT | DeltaE = -33.906 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.108 kT | heat = 52.051 kT | DeltaE = 53.159 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.853 kT | heat = -26.148 kT | DeltaE = -25.297 20.078 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.084 kT | heat = 18.199 kT | DeltaE = 18.283 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.092 kT | heat = 3.378 kT | DeltaE = 3.470 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.264 kT | heat = -16.397 kT | DeltaE = -16.660 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.592 kT | heat = 21.868 kT | DeltaE = 21.277 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.025 kT | heat = 48.320 kT | DeltaE = 48.346 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.279 kT | heat = 28.799 kT | DeltaE = 28.521 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.271 kT | heat = 26.993 kT | DeltaE = 26.723 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.197 kT | heat = 27.314 kT | DeltaE = 27.117 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.274 kT | heat = 25.334 kT | DeltaE = 25.609 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.329 kT | heat = 55.380 kT | DeltaE = 54.050 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.367 kT | heat = -42.899 kT | DeltaE = -44.269 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.397 kT | heat = -20.286 kT | DeltaE = -21.687 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -5.796 kT | heat = 70.047 kT | DeltaE = 64.250 20.103 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.238 kT | heat = 23.310 kT | DeltaE = 23.548 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.239 kT | heat = 25.022 kT | DeltaE = 25.261 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.686 kT | heat = 12.654 kT | DeltaE = 11.969 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.592 kT | heat = 5.532 kT | DeltaE = 4.941 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.467 kT | heat = 16.871 kT | DeltaE = 16.404 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.994 kT | heat = -32.570 kT | DeltaE = -33.564 timestep = 2.500 fs | nsteps = 64 | pseudowork = -2.401 kT | heat = -5.569 kT | DeltaE = -7.970 timestep = 2.500 fs | nsteps = 128 | pseudowork = -3.184 kT | heat = -44.733 kT | DeltaE = -47.917 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.264 kT | heat = -73.578 kT | DeltaE = -74.842 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.869 kT | heat = 49.628 kT | DeltaE = 48.757 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.695 kT | heat = -8.465 kT | DeltaE = -9.166 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 6.157 kT | heat = 77.002 kT | DeltaE = 83.151 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 6.255 kT | heat = 7.227 kT | DeltaE = 13.472 20.083 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.142 kT | heat = -9.031 kT | DeltaE = -8.889 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.179 kT | heat = -3.573 kT | DeltaE = -3.752 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.555 kT | heat = 10.039 kT | DeltaE = 9.484 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.443 kT | heat = 36.918 kT | DeltaE = 36.476 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.837 kT | heat = -1.944 kT | DeltaE = -2.781 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.867 kT | heat = 6.632 kT | DeltaE = 7.498 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.309 kT | heat = -41.368 kT | DeltaE = -42.677 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.298 kT | heat = 28.885 kT | DeltaE = 27.586 timestep = 3.000 fs | nsteps = 256 | pseudowork = -1.505 kT | heat = 7.966 kT | DeltaE = 6.463 timestep = 3.000 fs | nsteps = 512 | pseudowork = -3.579 kT | heat = 68.983 kT | DeltaE = 65.408 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -5.313 kT | heat = 113.822 kT | DeltaE = 108.518 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -6.238 kT | heat = 44.849 kT | DeltaE = 38.620 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -1.415 kT | heat = 59.116 kT | DeltaE = 57.715 20.085 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.704 kT | heat = 24.751 kT | DeltaE = 25.455 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.016 kT | heat = 24.057 kT | DeltaE = 24.042 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.956 kT | heat = 16.366 kT | DeltaE = 14.411 timestep = 4.000 fs | nsteps = 8 | pseudowork = -1.822 kT | heat = -2.544 kT | DeltaE = -4.367 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.405 kT | heat = 27.743 kT | DeltaE = 27.338 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.356 kT | heat = 49.254 kT | DeltaE = 49.611 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.554 kT | heat = 17.734 kT | DeltaE = 19.288 timestep = 4.000 fs | nsteps = 128 | pseudowork = -0.248 kT | heat = 25.524 kT | DeltaE = 25.276 timestep = 4.000 fs | nsteps = 256 | pseudowork = -0.195 kT | heat = -10.816 kT | DeltaE = -11.010 timestep = 4.000 fs | nsteps = 512 | pseudowork = 1.530 kT | heat = -25.813 kT | DeltaE = -24.283 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 5.463 kT | heat = -21.434 kT | DeltaE = -15.971 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 16.833 kT | heat = -27.530 kT | DeltaE = -10.699 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 37.261 kT | heat = -60.309 kT | DeltaE = -23.054 20.059 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.633 kT | heat = 27.193 kT | DeltaE = 28.827 timestep = 5.000 fs | nsteps = 2 | pseudowork = -1.104 kT | heat = 28.227 kT | DeltaE = 27.124 timestep = 5.000 fs | nsteps = 4 | pseudowork = -1.495 kT | heat = 21.837 kT | DeltaE = 20.343 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.472 kT | heat = -36.207 kT | DeltaE = -36.679 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.348 kT | heat = 57.269 kT | DeltaE = 59.618 timestep = 5.000 fs | nsteps = 32 | pseudowork = -0.595 kT | heat = -44.497 kT | DeltaE = -45.092 timestep = 5.000 fs | nsteps = 64 | pseudowork = 1.980 kT | heat = 42.444 kT | DeltaE = 44.424 timestep = 5.000 fs | nsteps = 128 | pseudowork = 3.653 kT | heat = 54.358 kT | DeltaE = 58.012 timestep = 5.000 fs | nsteps = 256 | pseudowork = 11.293 kT | heat = -3.447 kT | DeltaE = 7.849 timestep = 5.000 fs | nsteps = 512 | pseudowork = 25.879 kT | heat = 64.910 kT | DeltaE = 90.791 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 29.591 kT | heat = -23.764 kT | DeltaE = 5.827 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 67.063 kT | heat = 11.404 kT | DeltaE = 78.467 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 160.017 kT | heat = -102.637 kT | DeltaE = 57.390 20.075 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.054 kT | heat = 43.875 kT | DeltaE = 46.929 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.004 kT | heat = 46.090 kT | DeltaE = 49.094 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.865 kT | heat = 112.544 kT | DeltaE = 115.408 timestep = 6.000 fs | nsteps = 8 | pseudowork = 0.846 kT | heat = 57.433 kT | DeltaE = 58.279 timestep = 6.000 fs | nsteps = 16 | pseudowork = 3.099 kT | heat = -1.368 kT | DeltaE = 1.732 timestep = 6.000 fs | nsteps = 32 | pseudowork = 6.130 kT | heat = 71.564 kT | DeltaE = 77.694 timestep = 6.000 fs | nsteps = 64 | pseudowork = 2.920 kT | heat = 94.021 kT | DeltaE = 96.942 timestep = 6.000 fs | nsteps = 128 | pseudowork = 17.352 kT | heat = 55.220 kT | DeltaE = 72.571 timestep = 6.000 fs | nsteps = 256 | pseudowork = 33.194 kT | heat = 41.036 kT | DeltaE = 74.231 timestep = 6.000 fs | nsteps = 512 | pseudowork = 69.292 kT | heat = -35.556 kT | DeltaE = 33.737 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 152.089 kT | heat = -121.441 kT | DeltaE = 30.650 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 302.038 kT | heat = -248.279 kT | DeltaE = 53.760 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 550.067 kT | heat = -503.860 kT | DeltaE = 46.206 20.444 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 7.082 kT | heat = 22.805 kT | DeltaE = 29.888 timestep = 7.000 fs | nsteps = 2 | pseudowork = 6.067 kT | heat = 31.865 kT | DeltaE = 37.933 timestep = 7.000 fs | nsteps = 4 | pseudowork = -2.688 kT | heat = 15.712 kT | DeltaE = 13.023 timestep = 7.000 fs | nsteps = 8 | pseudowork = -3.138 kT | heat = 25.237 kT | DeltaE = 22.099 timestep = 7.000 fs | nsteps = 16 | pseudowork = 8.299 kT | heat = 51.703 kT | DeltaE = 60.003 timestep = 7.000 fs | nsteps = 32 | pseudowork = 17.328 kT | heat = 60.413 kT | DeltaE = 77.742 timestep = 7.000 fs | nsteps = 64 | pseudowork = 21.445 kT | heat = 4.623 kT | DeltaE = 26.067 timestep = 7.000 fs | nsteps = 128 | pseudowork = 52.947 kT | heat = 48.918 kT | DeltaE = 101.865 timestep = 7.000 fs | nsteps = 256 | pseudowork = 107.089 kT | heat = -59.009 kT | DeltaE = 48.079 timestep = 7.000 fs | nsteps = 512 | pseudowork = 168.977 kT | heat = -68.253 kT | DeltaE = 100.722 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 309.212 kT | heat = -312.743 kT | DeltaE = -3.535 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 680.566 kT | heat = -559.333 kT | DeltaE = 121.230 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1393.337 kT | heat = -1375.194 kT | DeltaE = 18.136 20.091 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.374 kT | heat = 86.923 kT | DeltaE = 103.297 timestep = 8.000 fs | nsteps = 2 | pseudowork = 9.732 kT | heat = 113.229 kT | DeltaE = 122.961 timestep = 8.000 fs | nsteps = 4 | pseudowork = 10.836 kT | heat = 64.055 kT | DeltaE = 74.893 timestep = 8.000 fs | nsteps = 8 | pseudowork = 19.798 kT | heat = 87.426 kT | DeltaE = 107.225 timestep = 8.000 fs | nsteps = 16 | pseudowork = 26.188 kT | heat = 108.850 kT | DeltaE = 135.039 timestep = 8.000 fs | nsteps = 32 | pseudowork = 40.297 kT | heat = 85.236 kT | DeltaE = 125.533 timestep = 8.000 fs | nsteps = 64 | pseudowork = 91.761 kT | heat = -29.818 kT | DeltaE = 61.943 timestep = 8.000 fs | nsteps = 128 | pseudowork = 157.046 kT | heat = -66.600 kT | DeltaE = 90.447 timestep = 8.000 fs | nsteps = 256 | pseudowork = 314.477 kT | heat = -197.043 kT | DeltaE = 117.433 timestep = 8.000 fs | nsteps = 512 | pseudowork = 571.161 kT | heat = -426.133 kT | DeltaE = 145.030 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1121.645 kT | heat = -992.997 kT | DeltaE = 128.650 timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.052 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 29.046 kT | heat = 30.894 kT | DeltaE = 59.941 timestep = 9.000 fs | nsteps = 2 | pseudowork = 22.583 kT | heat = 90.477 kT | DeltaE = 113.060 timestep = 9.000 fs | nsteps = 4 | pseudowork = 32.794 kT | heat = 71.187 kT | DeltaE = 103.980 timestep = 9.000 fs | nsteps = 8 | pseudowork = 89.904 kT | heat = 185.145 kT | DeltaE = 275.050 timestep = 9.000 fs | nsteps = 16 | pseudowork = 110.671 kT | heat = 135.132 kT | DeltaE = 245.802 timestep = 9.000 fs | nsteps = 32 | pseudowork = 144.161 kT | heat = 74.006 kT | DeltaE = 218.166 timestep = 9.000 fs | nsteps = 64 | pseudowork = 259.630 kT | heat = -72.708 kT | DeltaE = 186.922 timestep = 9.000 fs | nsteps = 128 | pseudowork = 410.662 kT | heat = -229.242 kT | DeltaE = 181.420 timestep = 9.000 fs | nsteps = 256 | pseudowork = 791.564 kT | heat = -655.582 kT | DeltaE = 135.981 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.019 s 241.507 s elapsed this iteration GHMC sample 84 / 1000 | accepted 9894 / 10000 (98.940 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.001 kT | heat = 3.587 kT | DeltaE = 3.588 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.008 kT | heat = 8.849 kT | DeltaE = 8.857 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.001 kT | heat = 11.784 kT | DeltaE = 11.785 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.060 kT | heat = 19.721 kT | DeltaE = 19.781 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.321 kT | heat = 8.805 kT | DeltaE = 9.126 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.691 kT | heat = 38.924 kT | DeltaE = 39.616 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.415 kT | heat = -9.165 kT | DeltaE = -7.750 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.904 kT | heat = -39.837 kT | DeltaE = -37.932 timestep = 0.500 fs | nsteps = 256 | pseudowork = 3.453 kT | heat = -8.181 kT | DeltaE = -4.727 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.124 kT | heat = 46.046 kT | DeltaE = 51.170 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.136 kT | heat = 18.704 kT | DeltaE = 24.839 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 16.523 kT | heat = -79.450 kT | DeltaE = -62.926 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 31.009 kT | heat = -43.706 kT | DeltaE = -12.692 20.224 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.004 kT | heat = -13.277 kT | DeltaE = -13.273 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.005 kT | heat = -23.206 kT | DeltaE = -23.202 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.041 kT | heat = -19.470 kT | DeltaE = -19.429 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.077 kT | heat = 9.068 kT | DeltaE = 9.145 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.440 kT | heat = -40.164 kT | DeltaE = -39.723 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.505 kT | heat = -18.929 kT | DeltaE = -18.424 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.794 kT | heat = -8.238 kT | DeltaE = -7.443 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.946 kT | heat = 3.058 kT | DeltaE = 4.005 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.664 kT | heat = -6.055 kT | DeltaE = -5.391 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.353 kT | heat = -18.172 kT | DeltaE = -16.817 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.132 kT | heat = -22.617 kT | DeltaE = -21.480 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.529 kT | heat = 1.454 kT | DeltaE = 4.988 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.169 kT | heat = 64.817 kT | DeltaE = 68.997 20.087 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.005 kT | heat = 16.001 kT | DeltaE = 16.006 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.033 kT | heat = 26.876 kT | DeltaE = 26.910 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.144 kT | heat = 1.107 kT | DeltaE = 1.251 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.103 kT | heat = -13.063 kT | DeltaE = -12.960 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.250 kT | heat = -45.477 kT | DeltaE = -45.227 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.395 kT | heat = -12.669 kT | DeltaE = -12.274 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.539 kT | heat = -12.941 kT | DeltaE = -12.401 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.043 kT | heat = 38.102 kT | DeltaE = 38.144 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.280 kT | heat = -11.160 kT | DeltaE = -11.441 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.325 kT | heat = -39.918 kT | DeltaE = -41.244 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.161 kT | heat = -92.997 kT | DeltaE = -94.158 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.425 kT | heat = -31.245 kT | DeltaE = -31.669 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 2.145 kT | heat = -100.317 kT | DeltaE = -98.168 20.400 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.038 kT | heat = 15.928 kT | DeltaE = 15.966 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.072 kT | heat = 7.379 kT | DeltaE = 7.451 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.024 kT | heat = 17.773 kT | DeltaE = 17.749 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.438 kT | heat = 21.247 kT | DeltaE = 21.686 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.074 kT | heat = 1.760 kT | DeltaE = 1.834 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.653 kT | heat = -29.175 kT | DeltaE = -28.520 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.550 kT | heat = 10.654 kT | DeltaE = 11.205 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.584 kT | heat = 13.021 kT | DeltaE = 13.606 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.303 kT | heat = 18.786 kT | DeltaE = 18.482 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.429 kT | heat = -52.435 kT | DeltaE = -53.861 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.968 kT | heat = -108.570 kT | DeltaE = -112.536 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.366 kT | heat = -65.277 kT | DeltaE = -68.640 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -5.749 kT | heat = -54.070 kT | DeltaE = -59.817 20.065 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.076 kT | heat = 12.489 kT | DeltaE = 12.566 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.371 kT | heat = -16.051 kT | DeltaE = -15.679 timestep = 2.500 fs | nsteps = 4 | pseudowork = 1.038 kT | heat = -23.066 kT | DeltaE = -22.027 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.154 kT | heat = -23.039 kT | DeltaE = -22.885 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.903 kT | heat = -11.078 kT | DeltaE = -10.174 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.075 kT | heat = -20.961 kT | DeltaE = -21.036 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.424 kT | heat = -37.191 kT | DeltaE = -38.613 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.941 kT | heat = 39.068 kT | DeltaE = 38.130 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.239 kT | heat = 29.086 kT | DeltaE = 29.329 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.238 kT | heat = 5.775 kT | DeltaE = 8.016 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 2.605 kT | heat = -58.191 kT | DeltaE = -55.582 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.951 kT | heat = -103.751 kT | DeltaE = -100.795 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.920 kT | heat = 96.811 kT | DeltaE = 98.733 20.066 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.088 kT | heat = 5.886 kT | DeltaE = 5.974 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.144 kT | heat = -17.311 kT | DeltaE = -17.167 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.155 kT | heat = -31.547 kT | DeltaE = -31.702 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.103 kT | heat = 28.661 kT | DeltaE = 29.764 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.163 kT | heat = 22.134 kT | DeltaE = 22.297 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.763 kT | heat = 25.863 kT | DeltaE = 26.626 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.483 kT | heat = 48.304 kT | DeltaE = 49.787 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.149 kT | heat = 20.556 kT | DeltaE = 19.406 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.498 kT | heat = -12.128 kT | DeltaE = -10.630 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.006 kT | heat = 0.268 kT | DeltaE = 0.264 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.320 kT | heat = 110.906 kT | DeltaE = 113.232 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 9.314 kT | heat = 25.176 kT | DeltaE = 34.497 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 4.517 kT | heat = -82.410 kT | DeltaE = -77.893 20.425 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.051 kT | heat = -44.781 kT | DeltaE = -44.729 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.161 kT | heat = -41.333 kT | DeltaE = -41.172 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.666 kT | heat = -20.934 kT | DeltaE = -19.267 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.153 kT | heat = -8.536 kT | DeltaE = -8.383 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.169 kT | heat = 5.156 kT | DeltaE = 7.326 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.084 kT | heat = -23.046 kT | DeltaE = -23.129 timestep = 4.000 fs | nsteps = 64 | pseudowork = -1.076 kT | heat = -9.346 kT | DeltaE = -10.422 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.858 kT | heat = 56.121 kT | DeltaE = 56.980 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.742 kT | heat = -40.391 kT | DeltaE = -35.649 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.032 kT | heat = 19.402 kT | DeltaE = 27.434 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 16.931 kT | heat = -40.763 kT | DeltaE = -23.831 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 33.629 kT | heat = -49.125 kT | DeltaE = -15.494 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 68.230 kT | heat = -38.281 kT | DeltaE = 29.950 20.065 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.866 kT | heat = -14.700 kT | DeltaE = -13.834 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.821 kT | heat = -19.891 kT | DeltaE = -18.070 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.637 kT | heat = -22.151 kT | DeltaE = -17.514 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.798 kT | heat = -19.474 kT | DeltaE = -14.675 timestep = 5.000 fs | nsteps = 16 | pseudowork = 6.646 kT | heat = 24.687 kT | DeltaE = 31.333 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.289 kT | heat = 23.038 kT | DeltaE = 29.327 timestep = 5.000 fs | nsteps = 64 | pseudowork = 9.299 kT | heat = 90.672 kT | DeltaE = 99.971 timestep = 5.000 fs | nsteps = 128 | pseudowork = 15.182 kT | heat = 11.373 kT | DeltaE = 26.554 timestep = 5.000 fs | nsteps = 256 | pseudowork = 21.705 kT | heat = 25.920 kT | DeltaE = 47.624 timestep = 5.000 fs | nsteps = 512 | pseudowork = 33.238 kT | heat = 35.818 kT | DeltaE = 69.054 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 48.063 kT | heat = -92.994 kT | DeltaE = -44.930 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 106.315 kT | heat = 4.003 kT | DeltaE = 110.319 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 176.281 kT | heat = -165.091 kT | DeltaE = 11.186 20.078 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.581 kT | heat = -14.131 kT | DeltaE = -11.550 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.015 kT | heat = 38.908 kT | DeltaE = 45.923 timestep = 6.000 fs | nsteps = 4 | pseudowork = 9.159 kT | heat = 46.848 kT | DeltaE = 56.006 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.448 kT | heat = 67.017 kT | DeltaE = 74.465 timestep = 6.000 fs | nsteps = 16 | pseudowork = 4.434 kT | heat = 31.497 kT | DeltaE = 35.932 timestep = 6.000 fs | nsteps = 32 | pseudowork = 3.154 kT | heat = -34.756 kT | DeltaE = -31.602 timestep = 6.000 fs | nsteps = 64 | pseudowork = 9.589 kT | heat = -16.752 kT | DeltaE = -7.162 timestep = 6.000 fs | nsteps = 128 | pseudowork = 16.404 kT | heat = -36.336 kT | DeltaE = -19.932 timestep = 6.000 fs | nsteps = 256 | pseudowork = 38.953 kT | heat = -32.036 kT | DeltaE = 6.918 timestep = 6.000 fs | nsteps = 512 | pseudowork = 69.370 kT | heat = 19.084 kT | DeltaE = 88.456 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 137.824 kT | heat = -100.629 kT | DeltaE = 37.197 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 286.172 kT | heat = -286.684 kT | DeltaE = -0.514 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 623.246 kT | heat = -638.625 kT | DeltaE = -15.384 20.357 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.118 kT | heat = -5.842 kT | DeltaE = 3.276 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.621 kT | heat = -32.415 kT | DeltaE = -19.794 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.824 kT | heat = 18.376 kT | DeltaE = 27.200 timestep = 7.000 fs | nsteps = 8 | pseudowork = 19.855 kT | heat = 13.372 kT | DeltaE = 33.227 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.814 kT | heat = 54.774 kT | DeltaE = 73.588 timestep = 7.000 fs | nsteps = 32 | pseudowork = 19.661 kT | heat = 8.837 kT | DeltaE = 28.498 timestep = 7.000 fs | nsteps = 64 | pseudowork = 38.157 kT | heat = 19.989 kT | DeltaE = 58.146 timestep = 7.000 fs | nsteps = 128 | pseudowork = 49.289 kT | heat = 26.702 kT | DeltaE = 75.990 timestep = 7.000 fs | nsteps = 256 | pseudowork = 106.296 kT | heat = 0.668 kT | DeltaE = 106.962 timestep = 7.000 fs | nsteps = 512 | pseudowork = 186.797 kT | heat = -149.855 kT | DeltaE = 36.938 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 386.336 kT | heat = -336.620 kT | DeltaE = 49.711 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 760.821 kT | heat = -692.723 kT | DeltaE = 68.096 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1552.495 kT | heat = -1483.408 kT | DeltaE = 69.084 20.006 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.368 kT | heat = -16.356 kT | DeltaE = 5.012 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.301 kT | heat = 28.321 kT | DeltaE = 48.622 timestep = 8.000 fs | nsteps = 4 | pseudowork = 20.480 kT | heat = -10.617 kT | DeltaE = 9.864 timestep = 8.000 fs | nsteps = 8 | pseudowork = 27.244 kT | heat = 86.043 kT | DeltaE = 113.287 timestep = 8.000 fs | nsteps = 16 | pseudowork = 33.012 kT | heat = 40.628 kT | DeltaE = 73.641 timestep = 8.000 fs | nsteps = 32 | pseudowork = 68.295 kT | heat = 73.198 kT | DeltaE = 141.493 timestep = 8.000 fs | nsteps = 64 | pseudowork = 96.759 kT | heat = -35.666 kT | DeltaE = 61.093 timestep = 8.000 fs | nsteps = 128 | pseudowork = 179.392 kT | heat = -118.841 kT | DeltaE = 60.550 timestep = 8.000 fs | nsteps = 256 | pseudowork = 323.154 kT | heat = -296.112 kT | DeltaE = 27.041 timestep = 8.000 fs | nsteps = 512 | pseudowork = 577.481 kT | heat = -489.295 kT | DeltaE = 88.185 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1089.028 kT | heat = -929.405 kT | DeltaE = 159.623 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2240.885 kT | heat = -2169.378 kT | DeltaE = 71.510 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4297.560 kT | heat = -4196.334 kT | DeltaE = 101.237 20.028 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 56.874 kT | heat = 26.867 kT | DeltaE = 83.742 timestep = 9.000 fs | nsteps = 2 | pseudowork = 36.715 kT | heat = 27.638 kT | DeltaE = 64.353 timestep = 9.000 fs | nsteps = 4 | pseudowork = 58.343 kT | heat = 26.596 kT | DeltaE = 84.940 timestep = 9.000 fs | nsteps = 8 | pseudowork = 57.588 kT | heat = 35.707 kT | DeltaE = 93.296 timestep = 9.000 fs | nsteps = 16 | pseudowork = 82.156 kT | heat = 61.369 kT | DeltaE = 143.527 timestep = 9.000 fs | nsteps = 32 | pseudowork = 114.363 kT | heat = -10.325 kT | DeltaE = 104.039 timestep = 9.000 fs | nsteps = 64 | pseudowork = 203.589 kT | heat = -8.819 kT | DeltaE = 194.771 timestep = 9.000 fs | nsteps = 128 | pseudowork = 362.450 kT | heat = -255.018 kT | DeltaE = 107.431 timestep = 9.000 fs | nsteps = 256 | pseudowork = 696.400 kT | heat = -537.678 kT | DeltaE = 158.722 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.366 s 242.412 s elapsed this iteration GHMC sample 85 / 1000 | accepted 9884 / 10000 (98.840 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.027 kT | heat = 0.763 kT | DeltaE = 0.790 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.046 kT | heat = 4.070 kT | DeltaE = 4.116 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.032 kT | heat = 0.741 kT | DeltaE = 0.773 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.025 kT | heat = -2.457 kT | DeltaE = -2.432 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.140 kT | heat = 9.197 kT | DeltaE = 9.337 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.098 kT | heat = 12.701 kT | DeltaE = 12.799 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.410 kT | heat = -39.055 kT | DeltaE = -38.645 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.654 kT | heat = 43.768 kT | DeltaE = 45.423 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.552 kT | heat = 40.673 kT | DeltaE = 42.227 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.377 kT | heat = 82.385 kT | DeltaE = 85.762 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.834 kT | heat = 7.828 kT | DeltaE = 16.662 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 16.776 kT | heat = -46.514 kT | DeltaE = -29.735 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 23.387 kT | heat = -80.124 kT | DeltaE = -56.734 20.054 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.020 kT | heat = -14.025 kT | DeltaE = -14.004 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.040 kT | heat = -4.513 kT | DeltaE = -4.473 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.054 kT | heat = 1.752 kT | DeltaE = 1.806 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.048 kT | heat = 28.819 kT | DeltaE = 28.867 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.169 kT | heat = 52.603 kT | DeltaE = 52.772 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.833 kT | heat = 56.966 kT | DeltaE = 57.800 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.895 kT | heat = 44.868 kT | DeltaE = 45.763 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.660 kT | heat = 19.479 kT | DeltaE = 20.140 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.719 kT | heat = 54.512 kT | DeltaE = 55.230 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.105 kT | heat = -47.923 kT | DeltaE = -48.031 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.943 kT | heat = 32.022 kT | DeltaE = 31.075 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.925 kT | heat = -23.264 kT | DeltaE = -20.351 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 11.139 kT | heat = -65.033 kT | DeltaE = -53.903 20.115 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.040 kT | heat = -14.211 kT | DeltaE = -14.171 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.093 kT | heat = -8.505 kT | DeltaE = -8.412 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.126 kT | heat = 1.646 kT | DeltaE = 1.772 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.186 kT | heat = -1.292 kT | DeltaE = -1.105 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.342 kT | heat = 7.848 kT | DeltaE = 8.191 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.072 kT | heat = 14.897 kT | DeltaE = 14.969 timestep = 1.500 fs | nsteps = 64 | pseudowork = 1.321 kT | heat = 60.553 kT | DeltaE = 61.874 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.701 kT | heat = 6.536 kT | DeltaE = 7.239 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.081 kT | heat = 19.577 kT | DeltaE = 20.660 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.453 kT | heat = 50.419 kT | DeltaE = 51.874 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.854 kT | heat = -19.624 kT | DeltaE = -18.767 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 3.969 kT | heat = 41.188 kT | DeltaE = 45.158 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.585 kT | heat = 5.721 kT | DeltaE = 6.316 20.116 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.039 kT | heat = -6.956 kT | DeltaE = -6.918 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.064 kT | heat = -19.224 kT | DeltaE = -19.159 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.389 kT | heat = -55.415 kT | DeltaE = -55.025 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.076 kT | heat = -6.948 kT | DeltaE = -6.872 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.506 kT | heat = 52.837 kT | DeltaE = 53.344 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.421 kT | heat = 4.300 kT | DeltaE = 4.722 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.466 kT | heat = 58.298 kT | DeltaE = 58.767 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.207 kT | heat = 36.907 kT | DeltaE = 37.117 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.554 kT | heat = -2.149 kT | DeltaE = -1.593 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.214 kT | heat = 25.123 kT | DeltaE = 24.913 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 2.113 kT | heat = 60.227 kT | DeltaE = 62.344 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.278 kT | heat = -43.249 kT | DeltaE = -43.520 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.070 kT | heat = -12.383 kT | DeltaE = -15.441 20.115 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.229 kT | heat = -15.294 kT | DeltaE = -15.065 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.653 kT | heat = 4.952 kT | DeltaE = 5.606 timestep = 2.500 fs | nsteps = 4 | pseudowork = 1.624 kT | heat = -4.589 kT | DeltaE = -2.965 timestep = 2.500 fs | nsteps = 8 | pseudowork = 1.241 kT | heat = 40.181 kT | DeltaE = 41.422 timestep = 2.500 fs | nsteps = 16 | pseudowork = 1.645 kT | heat = 57.400 kT | DeltaE = 59.045 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.727 kT | heat = 54.254 kT | DeltaE = 55.982 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.450 kT | heat = -16.194 kT | DeltaE = -14.744 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.127 kT | heat = 34.074 kT | DeltaE = 35.201 timestep = 2.500 fs | nsteps = 256 | pseudowork = 2.311 kT | heat = 89.733 kT | DeltaE = 92.044 timestep = 2.500 fs | nsteps = 512 | pseudowork = 3.534 kT | heat = 69.635 kT | DeltaE = 73.169 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 4.215 kT | heat = 73.335 kT | DeltaE = 77.552 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 7.705 kT | heat = 42.100 kT | DeltaE = 49.804 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.111 kT | heat = -2.921 kT | DeltaE = -0.811 20.102 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.464 kT | heat = 5.804 kT | DeltaE = 6.267 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.144 kT | heat = -5.153 kT | DeltaE = -4.010 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.639 kT | heat = 8.419 kT | DeltaE = 10.059 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.587 kT | heat = 65.784 kT | DeltaE = 67.371 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.440 kT | heat = 32.210 kT | DeltaE = 33.650 timestep = 3.000 fs | nsteps = 32 | pseudowork = 2.198 kT | heat = 73.896 kT | DeltaE = 76.094 timestep = 3.000 fs | nsteps = 64 | pseudowork = 3.053 kT | heat = 5.159 kT | DeltaE = 8.211 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.491 kT | heat = 35.802 kT | DeltaE = 38.291 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.452 kT | heat = 22.454 kT | DeltaE = 22.906 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.439 kT | heat = -0.721 kT | DeltaE = 0.718 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 7.706 kT | heat = 71.272 kT | DeltaE = 78.977 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 11.033 kT | heat = 47.943 kT | DeltaE = 58.975 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 19.634 kT | heat = 33.949 kT | DeltaE = 53.587 20.110 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.176 kT | heat = -2.616 kT | DeltaE = -1.439 timestep = 4.000 fs | nsteps = 2 | pseudowork = 3.691 kT | heat = 13.611 kT | DeltaE = 17.301 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.983 kT | heat = 15.465 kT | DeltaE = 19.448 timestep = 4.000 fs | nsteps = 8 | pseudowork = 3.591 kT | heat = 41.125 kT | DeltaE = 44.716 timestep = 4.000 fs | nsteps = 16 | pseudowork = 3.588 kT | heat = 74.100 kT | DeltaE = 77.688 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.191 kT | heat = 11.830 kT | DeltaE = 15.021 timestep = 4.000 fs | nsteps = 64 | pseudowork = 5.509 kT | heat = 62.728 kT | DeltaE = 68.237 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.936 kT | heat = -5.379 kT | DeltaE = -0.442 timestep = 4.000 fs | nsteps = 256 | pseudowork = 9.381 kT | heat = 24.632 kT | DeltaE = 34.014 timestep = 4.000 fs | nsteps = 512 | pseudowork = 13.037 kT | heat = -1.436 kT | DeltaE = 11.602 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 16.574 kT | heat = 4.049 kT | DeltaE = 20.627 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 33.202 kT | heat = -22.424 kT | DeltaE = 10.781 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 50.487 kT | heat = 0.502 kT | DeltaE = 50.994 20.093 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.196 kT | heat = 25.447 kT | DeltaE = 27.644 timestep = 5.000 fs | nsteps = 2 | pseudowork = 7.231 kT | heat = 15.456 kT | DeltaE = 22.688 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.086 kT | heat = 10.006 kT | DeltaE = 14.093 timestep = 5.000 fs | nsteps = 8 | pseudowork = 7.233 kT | heat = -36.051 kT | DeltaE = -28.819 timestep = 5.000 fs | nsteps = 16 | pseudowork = 10.486 kT | heat = 7.809 kT | DeltaE = 18.295 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.799 kT | heat = -1.905 kT | DeltaE = 4.894 timestep = 5.000 fs | nsteps = 64 | pseudowork = 12.431 kT | heat = 122.400 kT | DeltaE = 134.831 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.677 kT | heat = 55.541 kT | DeltaE = 66.219 timestep = 5.000 fs | nsteps = 256 | pseudowork = 18.514 kT | heat = -32.333 kT | DeltaE = -13.818 timestep = 5.000 fs | nsteps = 512 | pseudowork = 33.886 kT | heat = 45.818 kT | DeltaE = 79.705 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 68.378 kT | heat = -0.063 kT | DeltaE = 68.313 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 134.750 kT | heat = -32.593 kT | DeltaE = 102.155 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 215.468 kT | heat = -209.339 kT | DeltaE = 6.128 20.103 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 8.453 kT | heat = 39.630 kT | DeltaE = 48.083 timestep = 6.000 fs | nsteps = 2 | pseudowork = 16.280 kT | heat = 59.110 kT | DeltaE = 75.390 timestep = 6.000 fs | nsteps = 4 | pseudowork = 14.821 kT | heat = 73.948 kT | DeltaE = 88.768 timestep = 6.000 fs | nsteps = 8 | pseudowork = 16.208 kT | heat = 40.669 kT | DeltaE = 56.877 timestep = 6.000 fs | nsteps = 16 | pseudowork = 13.425 kT | heat = 30.792 kT | DeltaE = 44.218 timestep = 6.000 fs | nsteps = 32 | pseudowork = 19.018 kT | heat = 63.801 kT | DeltaE = 82.819 timestep = 6.000 fs | nsteps = 64 | pseudowork = 24.214 kT | heat = 80.387 kT | DeltaE = 104.601 timestep = 6.000 fs | nsteps = 128 | pseudowork = 37.250 kT | heat = 127.031 kT | DeltaE = 164.279 timestep = 6.000 fs | nsteps = 256 | pseudowork = 49.042 kT | heat = 81.128 kT | DeltaE = 130.168 timestep = 6.000 fs | nsteps = 512 | pseudowork = 67.445 kT | heat = -34.762 kT | DeltaE = 32.683 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 148.647 kT | heat = -85.885 kT | DeltaE = 62.764 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 278.924 kT | heat = -158.975 kT | DeltaE = 119.946 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 576.315 kT | heat = -481.174 kT | DeltaE = 95.129 20.101 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 18.011 kT | heat = 17.523 kT | DeltaE = 35.535 timestep = 7.000 fs | nsteps = 2 | pseudowork = 23.124 kT | heat = 28.688 kT | DeltaE = 51.812 timestep = 7.000 fs | nsteps = 4 | pseudowork = 14.745 kT | heat = 33.958 kT | DeltaE = 48.703 timestep = 7.000 fs | nsteps = 8 | pseudowork = 25.163 kT | heat = 74.568 kT | DeltaE = 99.730 timestep = 7.000 fs | nsteps = 16 | pseudowork = 31.504 kT | heat = 118.997 kT | DeltaE = 150.502 timestep = 7.000 fs | nsteps = 32 | pseudowork = 41.719 kT | heat = 43.821 kT | DeltaE = 85.541 timestep = 7.000 fs | nsteps = 64 | pseudowork = 47.666 kT | heat = 42.747 kT | DeltaE = 90.415 timestep = 7.000 fs | nsteps = 128 | pseudowork = 68.584 kT | heat = -18.086 kT | DeltaE = 50.499 timestep = 7.000 fs | nsteps = 256 | pseudowork = 123.265 kT | heat = -29.507 kT | DeltaE = 93.759 timestep = 7.000 fs | nsteps = 512 | pseudowork = 209.013 kT | heat = -146.220 kT | DeltaE = 62.795 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 408.285 kT | heat = -304.507 kT | DeltaE = 103.781 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 807.842 kT | heat = -660.437 kT | DeltaE = 147.406 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1584.574 kT | heat = -1543.948 kT | DeltaE = 40.626 20.103 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 29.927 kT | heat = 15.191 kT | DeltaE = 45.119 timestep = 8.000 fs | nsteps = 2 | pseudowork = 31.290 kT | heat = 56.418 kT | DeltaE = 87.709 timestep = 8.000 fs | nsteps = 4 | pseudowork = 32.691 kT | heat = 50.048 kT | DeltaE = 82.740 timestep = 8.000 fs | nsteps = 8 | pseudowork = 45.657 kT | heat = 64.971 kT | DeltaE = 110.629 timestep = 8.000 fs | nsteps = 16 | pseudowork = 55.940 kT | heat = 69.422 kT | DeltaE = 125.361 timestep = 8.000 fs | nsteps = 32 | pseudowork = 75.131 kT | heat = 26.259 kT | DeltaE = 101.390 timestep = 8.000 fs | nsteps = 64 | pseudowork = 116.782 kT | heat = -48.096 kT | DeltaE = 68.687 timestep = 8.000 fs | nsteps = 128 | pseudowork = 176.791 kT | heat = -127.376 kT | DeltaE = 49.415 timestep = 8.000 fs | nsteps = 256 | pseudowork = 328.051 kT | heat = -248.732 kT | DeltaE = 79.320 timestep = 8.000 fs | nsteps = 512 | pseudowork = 620.390 kT | heat = -475.575 kT | DeltaE = 144.815 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1182.201 kT | heat = -1045.349 kT | DeltaE = 136.850 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2257.737 kT | heat = -2087.612 kT | DeltaE = 170.121 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4584.844 kT | heat = -4403.731 kT | DeltaE = 181.097 20.101 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 65.489 kT | heat = 80.651 kT | DeltaE = 146.140 timestep = 9.000 fs | nsteps = 2 | pseudowork = 39.123 kT | heat = 20.777 kT | DeltaE = 59.900 timestep = 9.000 fs | nsteps = 4 | pseudowork = 82.945 kT | heat = 104.302 kT | DeltaE = 187.248 timestep = 9.000 fs | nsteps = 8 | pseudowork = 89.748 kT | heat = 67.874 kT | DeltaE = 157.621 timestep = 9.000 fs | nsteps = 16 | pseudowork = 103.262 kT | heat = 113.764 kT | DeltaE = 217.026 timestep = 9.000 fs | nsteps = 32 | pseudowork = 172.612 kT | heat = 11.466 kT | DeltaE = 184.078 timestep = 9.000 fs | nsteps = 64 | pseudowork = 253.403 kT | heat = -131.921 kT | DeltaE = 121.482 timestep = 9.000 fs | nsteps = 128 | pseudowork = 420.520 kT | heat = -223.059 kT | DeltaE = 197.459 timestep = 9.000 fs | nsteps = 256 | pseudowork = 817.767 kT | heat = -646.083 kT | DeltaE = 171.684 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.028 s 241.387 s elapsed this iteration GHMC sample 86 / 1000 | accepted 9902 / 10000 (99.020 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.008 kT | heat = -6.365 kT | DeltaE = -6.373 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.017 kT | heat = -20.133 kT | DeltaE = -20.150 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.031 kT | heat = -10.531 kT | DeltaE = -10.563 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.135 kT | heat = 21.932 kT | DeltaE = 21.797 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.237 kT | heat = 63.560 kT | DeltaE = 63.324 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.269 kT | heat = 88.049 kT | DeltaE = 87.780 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.001 kT | heat = 35.379 kT | DeltaE = 35.378 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.430 kT | heat = 51.486 kT | DeltaE = 51.917 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.760 kT | heat = 54.755 kT | DeltaE = 55.516 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.597 kT | heat = 14.350 kT | DeltaE = 15.947 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.241 kT | heat = 39.662 kT | DeltaE = 46.903 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 7.110 kT | heat = 85.923 kT | DeltaE = 93.038 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 14.031 kT | heat = 33.443 kT | DeltaE = 47.481 20.094 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.019 kT | heat = 19.341 kT | DeltaE = 19.322 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.048 kT | heat = 11.630 kT | DeltaE = 11.582 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.089 kT | heat = 6.840 kT | DeltaE = 6.751 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.081 kT | heat = -12.022 kT | DeltaE = -12.103 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.071 kT | heat = 49.989 kT | DeltaE = 49.918 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.540 kT | heat = 34.073 kT | DeltaE = 33.534 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.441 kT | heat = 52.511 kT | DeltaE = 52.071 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.119 kT | heat = 74.698 kT | DeltaE = 74.581 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.874 kT | heat = 41.520 kT | DeltaE = 40.647 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.620 kT | heat = 67.589 kT | DeltaE = 68.211 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.968 kT | heat = 72.204 kT | DeltaE = 74.172 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.894 kT | heat = 67.736 kT | DeltaE = 69.627 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 0.147 kT | heat = 19.949 kT | DeltaE = 20.087 20.468 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.027 kT | heat = 18.528 kT | DeltaE = 18.501 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.027 kT | heat = 2.681 kT | DeltaE = 2.654 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.025 kT | heat = 34.292 kT | DeltaE = 34.267 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.110 kT | heat = 61.842 kT | DeltaE = 61.952 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.193 kT | heat = 50.455 kT | DeltaE = 50.649 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.322 kT | heat = 47.795 kT | DeltaE = 48.117 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.444 kT | heat = 63.815 kT | DeltaE = 64.259 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.571 kT | heat = 25.282 kT | DeltaE = 25.854 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.248 kT | heat = 66.768 kT | DeltaE = 68.016 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.650 kT | heat = 57.040 kT | DeltaE = 56.388 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.981 kT | heat = 112.029 kT | DeltaE = 110.048 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.822 kT | heat = 38.661 kT | DeltaE = 37.833 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.958 kT | heat = 37.759 kT | DeltaE = 35.800 20.101 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.081 kT | heat = -30.006 kT | DeltaE = -30.087 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.089 kT | heat = -17.037 kT | DeltaE = -17.127 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.077 kT | heat = 4.570 kT | DeltaE = 4.492 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.119 kT | heat = -1.990 kT | DeltaE = -1.872 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.424 kT | heat = -10.518 kT | DeltaE = -10.942 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.613 kT | heat = 3.270 kT | DeltaE = 2.657 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.680 kT | heat = 21.843 kT | DeltaE = 21.163 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.023 kT | heat = 155.451 kT | DeltaE = 155.473 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.500 kT | heat = -24.142 kT | DeltaE = -24.641 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.538 kT | heat = 36.094 kT | DeltaE = 36.635 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.996 kT | heat = 50.051 kT | DeltaE = 51.051 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.145 kT | heat = 47.485 kT | DeltaE = 47.634 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -5.045 kT | heat = -31.146 kT | DeltaE = -36.190 20.080 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.161 kT | heat = 12.664 kT | DeltaE = 12.503 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.156 kT | heat = 44.573 kT | DeltaE = 44.416 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.550 kT | heat = 63.626 kT | DeltaE = 64.176 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.265 kT | heat = 78.565 kT | DeltaE = 78.829 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.914 kT | heat = 89.587 kT | DeltaE = 90.500 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.276 kT | heat = 30.110 kT | DeltaE = 30.386 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.900 kT | heat = 58.691 kT | DeltaE = 59.592 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.299 kT | heat = 51.220 kT | DeltaE = 51.520 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.720 kT | heat = 61.962 kT | DeltaE = 62.682 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.952 kT | heat = 25.314 kT | DeltaE = 27.266 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.478 kT | heat = 128.881 kT | DeltaE = 132.363 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.039 kT | heat = 57.182 kT | DeltaE = 56.150 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.602 kT | heat = 29.398 kT | DeltaE = 30.002 20.464 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.152 kT | heat = -22.851 kT | DeltaE = -23.002 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.195 kT | heat = -4.504 kT | DeltaE = -4.309 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.229 kT | heat = 12.296 kT | DeltaE = 12.525 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.545 kT | heat = 50.108 kT | DeltaE = 51.653 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.577 kT | heat = 65.068 kT | DeltaE = 66.646 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.278 kT | heat = 44.130 kT | DeltaE = 45.409 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.879 kT | heat = 52.282 kT | DeltaE = 53.162 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.562 kT | heat = 10.734 kT | DeltaE = 11.296 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.175 kT | heat = 57.423 kT | DeltaE = 57.598 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.161 kT | heat = 61.294 kT | DeltaE = 62.455 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.968 kT | heat = 2.614 kT | DeltaE = 4.586 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.777 kT | heat = 130.461 kT | DeltaE = 131.241 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 8.388 kT | heat = 35.488 kT | DeltaE = 43.877 20.083 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.400 kT | heat = -0.679 kT | DeltaE = -1.079 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.568 kT | heat = 20.107 kT | DeltaE = 20.675 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.212 kT | heat = 36.300 kT | DeltaE = 38.512 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.939 kT | heat = 69.932 kT | DeltaE = 72.870 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.728 kT | heat = 108.074 kT | DeltaE = 109.802 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.887 kT | heat = 63.201 kT | DeltaE = 64.088 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.705 kT | heat = 1.973 kT | DeltaE = 2.678 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.530 kT | heat = 69.711 kT | DeltaE = 70.241 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.497 kT | heat = 52.980 kT | DeltaE = 54.476 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.618 kT | heat = 57.382 kT | DeltaE = 61.998 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 8.401 kT | heat = 94.680 kT | DeltaE = 103.082 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 25.026 kT | heat = 42.479 kT | DeltaE = 67.508 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 53.284 kT | heat = -4.929 kT | DeltaE = 48.360 20.082 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.290 kT | heat = 6.778 kT | DeltaE = 7.068 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.038 kT | heat = 1.555 kT | DeltaE = 2.592 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.514 kT | heat = 59.605 kT | DeltaE = 62.119 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.063 kT | heat = 77.586 kT | DeltaE = 80.649 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.835 kT | heat = 95.833 kT | DeltaE = 100.667 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.870 kT | heat = 46.527 kT | DeltaE = 50.396 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.007 kT | heat = 35.777 kT | DeltaE = 40.785 timestep = 5.000 fs | nsteps = 128 | pseudowork = 9.686 kT | heat = -11.603 kT | DeltaE = -1.916 timestep = 5.000 fs | nsteps = 256 | pseudowork = 8.670 kT | heat = 30.464 kT | DeltaE = 39.135 timestep = 5.000 fs | nsteps = 512 | pseudowork = 38.144 kT | heat = 51.408 kT | DeltaE = 89.549 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 58.180 kT | heat = -46.404 kT | DeltaE = 11.774 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 101.414 kT | heat = -10.979 kT | DeltaE = 90.435 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 181.603 kT | heat = -167.577 kT | DeltaE = 14.026 20.460 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.307 kT | heat = 6.069 kT | DeltaE = 8.377 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.661 kT | heat = 27.963 kT | DeltaE = 34.624 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.598 kT | heat = 18.453 kT | DeltaE = 25.051 timestep = 6.000 fs | nsteps = 8 | pseudowork = 9.395 kT | heat = 63.907 kT | DeltaE = 73.302 timestep = 6.000 fs | nsteps = 16 | pseudowork = 7.309 kT | heat = 72.328 kT | DeltaE = 79.637 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.031 kT | heat = 115.070 kT | DeltaE = 126.101 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.243 kT | heat = 67.540 kT | DeltaE = 80.783 timestep = 6.000 fs | nsteps = 128 | pseudowork = 24.051 kT | heat = 55.155 kT | DeltaE = 79.207 timestep = 6.000 fs | nsteps = 256 | pseudowork = 47.187 kT | heat = 73.367 kT | DeltaE = 120.554 timestep = 6.000 fs | nsteps = 512 | pseudowork = 74.246 kT | heat = 89.321 kT | DeltaE = 163.567 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 149.632 kT | heat = -51.647 kT | DeltaE = 97.987 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 262.370 kT | heat = -121.047 kT | DeltaE = 141.323 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 557.621 kT | heat = -460.721 kT | DeltaE = 96.904 20.092 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 10.155 kT | heat = -8.104 kT | DeltaE = 2.050 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.764 kT | heat = 62.194 kT | DeltaE = 74.957 timestep = 7.000 fs | nsteps = 4 | pseudowork = 14.525 kT | heat = 81.687 kT | DeltaE = 96.211 timestep = 7.000 fs | nsteps = 8 | pseudowork = 18.135 kT | heat = 82.737 kT | DeltaE = 100.872 timestep = 7.000 fs | nsteps = 16 | pseudowork = 17.351 kT | heat = 97.172 kT | DeltaE = 114.523 timestep = 7.000 fs | nsteps = 32 | pseudowork = 35.828 kT | heat = 199.827 kT | DeltaE = 235.653 timestep = 7.000 fs | nsteps = 64 | pseudowork = 36.694 kT | heat = 72.604 kT | DeltaE = 109.296 timestep = 7.000 fs | nsteps = 128 | pseudowork = 58.098 kT | heat = 12.459 kT | DeltaE = 70.555 timestep = 7.000 fs | nsteps = 256 | pseudowork = 114.928 kT | heat = -7.706 kT | DeltaE = 107.221 timestep = 7.000 fs | nsteps = 512 | pseudowork = 225.083 kT | heat = -172.797 kT | DeltaE = 52.284 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 390.156 kT | heat = -298.651 kT | DeltaE = 91.502 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 755.010 kT | heat = -620.969 kT | DeltaE = 134.037 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1565.422 kT | heat = -1435.649 kT | DeltaE = 129.767 20.101 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 14.955 kT | heat = 42.026 kT | DeltaE = 56.982 timestep = 8.000 fs | nsteps = 2 | pseudowork = 18.782 kT | heat = 64.299 kT | DeltaE = 83.082 timestep = 8.000 fs | nsteps = 4 | pseudowork = 21.434 kT | heat = 55.731 kT | DeltaE = 77.166 timestep = 8.000 fs | nsteps = 8 | pseudowork = 41.274 kT | heat = 147.310 kT | DeltaE = 188.584 timestep = 8.000 fs | nsteps = 16 | pseudowork = 36.959 kT | heat = 121.216 kT | DeltaE = 158.175 timestep = 8.000 fs | nsteps = 32 | pseudowork = 44.015 kT | heat = 91.929 kT | DeltaE = 135.944 timestep = 8.000 fs | nsteps = 64 | pseudowork = 94.027 kT | heat = 54.358 kT | DeltaE = 148.385 timestep = 8.000 fs | nsteps = 128 | pseudowork = 155.860 kT | heat = 26.047 kT | DeltaE = 181.907 timestep = 8.000 fs | nsteps = 256 | pseudowork = 307.903 kT | heat = -79.313 kT | DeltaE = 228.591 timestep = 8.000 fs | nsteps = 512 | pseudowork = 551.405 kT | heat = -447.060 kT | DeltaE = 104.345 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1087.397 kT | heat = -921.856 kT | DeltaE = 165.547 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2159.714 kT | heat = -2034.149 kT | DeltaE = 125.569 timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.272 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 52.645 kT | heat = 35.759 kT | DeltaE = 88.404 timestep = 9.000 fs | nsteps = 2 | pseudowork = 38.955 kT | heat = 107.429 kT | DeltaE = 146.385 timestep = 9.000 fs | nsteps = 4 | pseudowork = 50.703 kT | heat = 73.985 kT | DeltaE = 124.688 timestep = 9.000 fs | nsteps = 8 | pseudowork = 68.037 kT | heat = 109.857 kT | DeltaE = 177.895 timestep = 9.000 fs | nsteps = 16 | pseudowork = 98.711 kT | heat = 116.035 kT | DeltaE = 214.747 timestep = 9.000 fs | nsteps = 32 | pseudowork = 110.881 kT | heat = 87.840 kT | DeltaE = 198.721 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.031 s 242.570 s elapsed this iteration GHMC sample 87 / 1000 | accepted 9895 / 10000 (98.950 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.010 kT | heat = -1.894 kT | DeltaE = -1.905 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.006 kT | heat = 1.006 kT | DeltaE = 0.999 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.065 kT | heat = -10.593 kT | DeltaE = -10.659 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.192 kT | heat = 4.059 kT | DeltaE = 3.866 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.346 kT | heat = 3.566 kT | DeltaE = 3.219 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.616 kT | heat = -14.652 kT | DeltaE = -15.269 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.310 kT | heat = 14.318 kT | DeltaE = 14.629 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.908 kT | heat = -64.189 kT | DeltaE = -63.281 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.997 kT | heat = -40.978 kT | DeltaE = -39.979 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.880 kT | heat = 25.803 kT | DeltaE = 28.685 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.484 kT | heat = -28.159 kT | DeltaE = -24.674 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.645 kT | heat = -53.400 kT | DeltaE = -42.752 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.202 kT | heat = -18.399 kT | DeltaE = 5.802 20.065 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.011 kT | heat = 19.921 kT | DeltaE = 19.910 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.002 kT | heat = 6.726 kT | DeltaE = 6.727 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.049 kT | heat = 6.499 kT | DeltaE = 6.450 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.157 kT | heat = -29.588 kT | DeltaE = -29.746 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.147 kT | heat = -87.985 kT | DeltaE = -88.133 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.144 kT | heat = -20.370 kT | DeltaE = -20.514 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.164 kT | heat = -33.051 kT | DeltaE = -33.214 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.117 kT | heat = -22.881 kT | DeltaE = -22.998 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.592 kT | heat = -99.970 kT | DeltaE = -100.563 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.385 kT | heat = 19.993 kT | DeltaE = 19.606 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.233 kT | heat = 27.643 kT | DeltaE = 27.414 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.072 kT | heat = 43.821 kT | DeltaE = 42.754 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.465 kT | heat = -48.578 kT | DeltaE = -42.104 20.068 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.009 kT | heat = -15.745 kT | DeltaE = -15.755 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.025 kT | heat = 0.542 kT | DeltaE = 0.516 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.137 kT | heat = 6.198 kT | DeltaE = 6.060 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.206 kT | heat = -29.912 kT | DeltaE = -30.118 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.257 kT | heat = -19.097 kT | DeltaE = -19.355 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.096 kT | heat = -15.011 kT | DeltaE = -14.915 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.456 kT | heat = -16.042 kT | DeltaE = -15.587 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.067 kT | heat = 41.390 kT | DeltaE = 42.458 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.007 kT | heat = -62.514 kT | DeltaE = -62.506 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.946 kT | heat = -13.862 kT | DeltaE = -14.808 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.773 kT | heat = 19.789 kT | DeltaE = 20.562 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.287 kT | heat = 86.309 kT | DeltaE = 87.597 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 1.836 kT | heat = -40.441 kT | DeltaE = -38.605 20.064 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.088 kT | heat = -34.515 kT | DeltaE = -34.603 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.196 kT | heat = -0.216 kT | DeltaE = -0.412 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.295 kT | heat = -24.855 kT | DeltaE = -25.150 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.351 kT | heat = -24.071 kT | DeltaE = -24.421 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.046 kT | heat = -8.136 kT | DeltaE = -8.090 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.189 kT | heat = -44.008 kT | DeltaE = -44.196 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.310 kT | heat = 40.592 kT | DeltaE = 40.283 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.731 kT | heat = 9.304 kT | DeltaE = 8.574 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.064 kT | heat = 6.450 kT | DeltaE = 5.387 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.082 kT | heat = 13.721 kT | DeltaE = 12.639 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.592 kT | heat = 90.713 kT | DeltaE = 90.121 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.232 kT | heat = 26.988 kT | DeltaE = 24.754 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.880 kT | heat = 37.062 kT | DeltaE = 33.183 20.078 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.037 kT | heat = 6.402 kT | DeltaE = 6.364 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.164 kT | heat = -2.800 kT | DeltaE = -2.964 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.561 kT | heat = 6.951 kT | DeltaE = 6.388 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.183 kT | heat = 35.161 kT | DeltaE = 35.343 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.811 kT | heat = 66.415 kT | DeltaE = 67.225 timestep = 2.500 fs | nsteps = 32 | pseudowork = -1.385 kT | heat = -7.791 kT | DeltaE = -9.177 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.465 kT | heat = 65.947 kT | DeltaE = 65.480 timestep = 2.500 fs | nsteps = 128 | pseudowork = -2.315 kT | heat = 52.038 kT | DeltaE = 49.722 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.223 kT | heat = 16.935 kT | DeltaE = 15.714 timestep = 2.500 fs | nsteps = 512 | pseudowork = -3.035 kT | heat = 7.667 kT | DeltaE = 4.632 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -2.691 kT | heat = -9.839 kT | DeltaE = -12.528 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -3.766 kT | heat = 37.067 kT | DeltaE = 33.304 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -9.298 kT | heat = 64.914 kT | DeltaE = 55.618 20.073 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.353 kT | heat = -0.356 kT | DeltaE = -0.708 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.501 kT | heat = -29.885 kT | DeltaE = -30.385 timestep = 3.000 fs | nsteps = 4 | pseudowork = -1.277 kT | heat = -42.015 kT | DeltaE = -43.292 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.050 kT | heat = 4.128 kT | DeltaE = 4.179 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.173 kT | heat = 20.594 kT | DeltaE = 20.767 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.012 kT | heat = -37.061 kT | DeltaE = -37.048 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.804 kT | heat = 3.267 kT | DeltaE = 4.070 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.558 kT | heat = -63.703 kT | DeltaE = -62.147 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.056 kT | heat = -28.383 kT | DeltaE = -28.439 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.384 kT | heat = 3.492 kT | DeltaE = 4.875 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.242 kT | heat = 26.403 kT | DeltaE = 26.160 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -4.328 kT | heat = 10.873 kT | DeltaE = 6.540 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -1.970 kT | heat = 50.421 kT | DeltaE = 48.449 20.073 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.581 kT | heat = 8.615 kT | DeltaE = 8.034 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.524 kT | heat = 30.355 kT | DeltaE = 30.879 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.351 kT | heat = 34.426 kT | DeltaE = 35.777 timestep = 4.000 fs | nsteps = 8 | pseudowork = -0.710 kT | heat = 1.591 kT | DeltaE = 0.880 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.040 kT | heat = 41.962 kT | DeltaE = 43.002 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.389 kT | heat = -8.391 kT | DeltaE = -8.781 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.236 kT | heat = 13.348 kT | DeltaE = 15.583 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.773 kT | heat = 18.384 kT | DeltaE = 19.156 timestep = 4.000 fs | nsteps = 256 | pseudowork = 0.983 kT | heat = 67.202 kT | DeltaE = 68.183 timestep = 4.000 fs | nsteps = 512 | pseudowork = -3.786 kT | heat = -17.228 kT | DeltaE = -21.014 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 4.824 kT | heat = -11.883 kT | DeltaE = -7.059 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 22.489 kT | heat = 83.663 kT | DeltaE = 106.154 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 26.956 kT | heat = 64.210 kT | DeltaE = 91.171 20.095 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.710 kT | heat = -19.486 kT | DeltaE = -20.196 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.510 kT | heat = -27.294 kT | DeltaE = -27.803 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.159 kT | heat = -38.834 kT | DeltaE = -38.676 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.250 kT | heat = -23.046 kT | DeltaE = -18.796 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.838 kT | heat = 62.763 kT | DeltaE = 68.600 timestep = 5.000 fs | nsteps = 32 | pseudowork = 8.038 kT | heat = 30.018 kT | DeltaE = 38.055 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.132 kT | heat = -18.965 kT | DeltaE = -11.833 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.217 kT | heat = 61.578 kT | DeltaE = 71.795 timestep = 5.000 fs | nsteps = 256 | pseudowork = 12.957 kT | heat = 33.143 kT | DeltaE = 46.101 timestep = 5.000 fs | nsteps = 512 | pseudowork = 28.538 kT | heat = -27.273 kT | DeltaE = 1.265 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 50.864 kT | heat = 74.340 kT | DeltaE = 125.201 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 105.516 kT | heat = -9.502 kT | DeltaE = 96.008 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 213.517 kT | heat = -83.897 kT | DeltaE = 129.614 20.079 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.842 kT | heat = -35.243 kT | DeltaE = -34.401 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.432 kT | heat = -3.615 kT | DeltaE = 0.817 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.271 kT | heat = 20.795 kT | DeltaE = 27.066 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.580 kT | heat = 34.137 kT | DeltaE = 40.717 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.955 kT | heat = 56.381 kT | DeltaE = 67.336 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.193 kT | heat = -50.691 kT | DeltaE = -37.499 timestep = 6.000 fs | nsteps = 64 | pseudowork = 6.586 kT | heat = 65.291 kT | DeltaE = 71.879 timestep = 6.000 fs | nsteps = 128 | pseudowork = 19.488 kT | heat = 113.886 kT | DeltaE = 133.376 timestep = 6.000 fs | nsteps = 256 | pseudowork = 46.811 kT | heat = 68.525 kT | DeltaE = 115.336 timestep = 6.000 fs | nsteps = 512 | pseudowork = 83.759 kT | heat = 21.289 kT | DeltaE = 105.051 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 139.144 kT | heat = -22.854 kT | DeltaE = 116.294 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 284.881 kT | heat = -127.933 kT | DeltaE = 156.948 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 584.939 kT | heat = -471.630 kT | DeltaE = 113.302 20.093 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 4.666 kT | heat = -19.620 kT | DeltaE = -14.955 timestep = 7.000 fs | nsteps = 2 | pseudowork = 3.578 kT | heat = 3.165 kT | DeltaE = 6.743 timestep = 7.000 fs | nsteps = 4 | pseudowork = 9.723 kT | heat = -0.415 kT | DeltaE = 9.307 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.205 kT | heat = 64.559 kT | DeltaE = 77.763 timestep = 7.000 fs | nsteps = 16 | pseudowork = 13.768 kT | heat = 101.566 kT | DeltaE = 115.333 timestep = 7.000 fs | nsteps = 32 | pseudowork = 14.940 kT | heat = 46.664 kT | DeltaE = 61.603 timestep = 7.000 fs | nsteps = 64 | pseudowork = 34.469 kT | heat = 92.511 kT | DeltaE = 126.978 timestep = 7.000 fs | nsteps = 128 | pseudowork = 55.966 kT | heat = 105.624 kT | DeltaE = 161.590 timestep = 7.000 fs | nsteps = 256 | pseudowork = 116.178 kT | heat = -33.042 kT | DeltaE = 83.135 timestep = 7.000 fs | nsteps = 512 | pseudowork = 192.713 kT | heat = -131.562 kT | DeltaE = 61.148 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 353.458 kT | heat = -247.233 kT | DeltaE = 106.224 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 717.727 kT | heat = -674.342 kT | DeltaE = 43.382 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1530.224 kT | heat = -1502.886 kT | DeltaE = 27.338 20.092 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.077 kT | heat = -1.732 kT | DeltaE = 14.346 timestep = 8.000 fs | nsteps = 2 | pseudowork = 18.395 kT | heat = 37.211 kT | DeltaE = 55.606 timestep = 8.000 fs | nsteps = 4 | pseudowork = 18.559 kT | heat = 42.518 kT | DeltaE = 61.077 timestep = 8.000 fs | nsteps = 8 | pseudowork = 15.958 kT | heat = 29.499 kT | DeltaE = 45.457 timestep = 8.000 fs | nsteps = 16 | pseudowork = 29.857 kT | heat = -14.724 kT | DeltaE = 15.132 timestep = 8.000 fs | nsteps = 32 | pseudowork = 49.956 kT | heat = 41.255 kT | DeltaE = 91.211 timestep = 8.000 fs | nsteps = 64 | pseudowork = 75.495 kT | heat = 20.669 kT | DeltaE = 96.163 timestep = 8.000 fs | nsteps = 128 | pseudowork = 163.770 kT | heat = -47.478 kT | DeltaE = 116.291 timestep = 8.000 fs | nsteps = 256 | pseudowork = 295.995 kT | heat = -146.009 kT | DeltaE = 149.987 timestep = 8.000 fs | nsteps = 512 | pseudowork = 530.820 kT | heat = -385.734 kT | DeltaE = 145.085 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1019.523 kT | heat = -882.660 kT | DeltaE = 136.861 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2072.381 kT | heat = -1954.628 kT | DeltaE = 117.757 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4272.922 kT | heat = -4074.039 kT | DeltaE = 198.888 20.095 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 31.207 kT | heat = -19.337 kT | DeltaE = 11.869 timestep = 9.000 fs | nsteps = 2 | pseudowork = 37.954 kT | heat = 26.429 kT | DeltaE = 64.383 timestep = 9.000 fs | nsteps = 4 | pseudowork = 47.470 kT | heat = 45.485 kT | DeltaE = 92.955 timestep = 9.000 fs | nsteps = 8 | pseudowork = 57.431 kT | heat = 37.396 kT | DeltaE = 94.827 timestep = 9.000 fs | nsteps = 16 | pseudowork = 86.003 kT | heat = -2.181 kT | DeltaE = 83.822 timestep = 9.000 fs | nsteps = 32 | pseudowork = 137.300 kT | heat = -26.194 kT | DeltaE = 111.105 timestep = 9.000 fs | nsteps = 64 | pseudowork = 246.122 kT | heat = -80.896 kT | DeltaE = 165.225 timestep = 9.000 fs | nsteps = 128 | pseudowork = 403.717 kT | heat = -270.037 kT | DeltaE = 133.678 timestep = 9.000 fs | nsteps = 256 | pseudowork = 823.383 kT | heat = -634.323 kT | DeltaE = 189.059 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.032 s 241.153 s elapsed this iteration GHMC sample 88 / 1000 | accepted 9897 / 10000 (98.970 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.021 kT | heat = -17.251 kT | DeltaE = -17.273 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.060 kT | heat = 0.181 kT | DeltaE = 0.120 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.082 kT | heat = -3.548 kT | DeltaE = -3.631 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.137 kT | heat = 22.294 kT | DeltaE = 22.156 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.218 kT | heat = 27.058 kT | DeltaE = 26.840 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.062 kT | heat = -14.533 kT | DeltaE = -14.596 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.065 kT | heat = -14.906 kT | DeltaE = -14.972 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.592 kT | heat = 78.098 kT | DeltaE = 78.688 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.914 kT | heat = 31.506 kT | DeltaE = 34.418 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.018 kT | heat = 66.833 kT | DeltaE = 70.852 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.102 kT | heat = 36.008 kT | DeltaE = 43.110 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 13.310 kT | heat = 8.274 kT | DeltaE = 21.583 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 22.853 kT | heat = 34.972 kT | DeltaE = 57.823 20.056 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.018 kT | heat = -8.339 kT | DeltaE = -8.358 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.057 kT | heat = 3.513 kT | DeltaE = 3.456 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.145 kT | heat = 1.735 kT | DeltaE = 1.589 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.360 kT | heat = 17.659 kT | DeltaE = 17.298 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.496 kT | heat = 30.524 kT | DeltaE = 30.028 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.467 kT | heat = 9.120 kT | DeltaE = 8.652 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.695 kT | heat = 108.800 kT | DeltaE = 108.105 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.469 kT | heat = 48.416 kT | DeltaE = 47.945 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.449 kT | heat = 0.869 kT | DeltaE = 0.418 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.432 kT | heat = 57.021 kT | DeltaE = 57.452 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.200 kT | heat = 83.436 kT | DeltaE = 83.634 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.337 kT | heat = 40.734 kT | DeltaE = 43.068 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.824 kT | heat = 43.262 kT | DeltaE = 48.088 20.084 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.023 kT | heat = 15.272 kT | DeltaE = 15.249 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.064 kT | heat = -1.666 kT | DeltaE = -1.730 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.103 kT | heat = 14.737 kT | DeltaE = 14.633 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.189 kT | heat = -30.007 kT | DeltaE = -30.197 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.610 kT | heat = -10.803 kT | DeltaE = -11.414 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.703 kT | heat = 29.790 kT | DeltaE = 29.087 timestep = 1.500 fs | nsteps = 64 | pseudowork = -1.726 kT | heat = -38.486 kT | DeltaE = -40.211 timestep = 1.500 fs | nsteps = 128 | pseudowork = -2.244 kT | heat = 5.357 kT | DeltaE = 3.112 timestep = 1.500 fs | nsteps = 256 | pseudowork = -2.177 kT | heat = 32.684 kT | DeltaE = 30.509 timestep = 1.500 fs | nsteps = 512 | pseudowork = -4.054 kT | heat = 13.653 kT | DeltaE = 9.599 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -5.042 kT | heat = 82.954 kT | DeltaE = 77.914 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -8.988 kT | heat = 77.254 kT | DeltaE = 68.266 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -8.310 kT | heat = 79.106 kT | DeltaE = 70.800 20.078 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.009 kT | heat = 16.431 kT | DeltaE = 16.441 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.058 kT | heat = 46.332 kT | DeltaE = 46.273 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.353 kT | heat = 84.526 kT | DeltaE = 84.172 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.319 kT | heat = 104.812 kT | DeltaE = 104.491 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.226 kT | heat = 81.771 kT | DeltaE = 81.545 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.111 kT | heat = 62.144 kT | DeltaE = 62.033 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.727 kT | heat = 9.572 kT | DeltaE = 8.845 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.715 kT | heat = -21.260 kT | DeltaE = -22.976 timestep = 2.000 fs | nsteps = 256 | pseudowork = -2.509 kT | heat = 75.195 kT | DeltaE = 72.686 timestep = 2.000 fs | nsteps = 512 | pseudowork = -4.046 kT | heat = 118.969 kT | DeltaE = 114.925 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.965 kT | heat = 78.817 kT | DeltaE = 75.853 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -5.345 kT | heat = 81.694 kT | DeltaE = 76.350 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -8.302 kT | heat = 142.195 kT | DeltaE = 133.890 20.442 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.043 kT | heat = 17.995 kT | DeltaE = 17.951 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.359 kT | heat = 25.205 kT | DeltaE = 24.845 timestep = 2.500 fs | nsteps = 4 | pseudowork = -1.253 kT | heat = 24.055 kT | DeltaE = 22.802 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.388 kT | heat = 13.703 kT | DeltaE = 13.315 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.278 kT | heat = 1.888 kT | DeltaE = 1.610 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.869 kT | heat = 17.591 kT | DeltaE = 16.721 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.769 kT | heat = 46.724 kT | DeltaE = 45.954 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.184 kT | heat = 13.255 kT | DeltaE = 13.070 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.600 kT | heat = 60.229 kT | DeltaE = 61.828 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.450 kT | heat = 176.027 kT | DeltaE = 178.476 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.786 kT | heat = 89.141 kT | DeltaE = 92.925 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.987 kT | heat = 23.502 kT | DeltaE = 26.485 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 6.987 kT | heat = 37.953 kT | DeltaE = 44.940 20.094 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.001 kT | heat = 8.680 kT | DeltaE = 8.678 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.243 kT | heat = 29.256 kT | DeltaE = 29.012 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.351 kT | heat = -3.503 kT | DeltaE = -3.855 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.201 kT | heat = 6.780 kT | DeltaE = 6.981 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.077 kT | heat = 26.791 kT | DeltaE = 26.867 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.317 kT | heat = -29.067 kT | DeltaE = -29.384 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.577 kT | heat = 42.923 kT | DeltaE = 42.345 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.752 kT | heat = 82.770 kT | DeltaE = 83.521 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.718 kT | heat = 60.682 kT | DeltaE = 61.402 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.687 kT | heat = 72.936 kT | DeltaE = 71.248 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.702 kT | heat = 111.083 kT | DeltaE = 112.785 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 3.749 kT | heat = 63.373 kT | DeltaE = 67.125 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 6.171 kT | heat = 49.250 kT | DeltaE = 55.423 20.076 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.144 kT | heat = -2.543 kT | DeltaE = -2.399 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.019 kT | heat = 41.382 kT | DeltaE = 41.401 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.214 kT | heat = 21.582 kT | DeltaE = 22.796 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.525 kT | heat = 38.965 kT | DeltaE = 39.490 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.225 kT | heat = 18.962 kT | DeltaE = 18.736 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.446 kT | heat = 33.882 kT | DeltaE = 34.328 timestep = 4.000 fs | nsteps = 64 | pseudowork = -1.988 kT | heat = 56.215 kT | DeltaE = 54.226 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.492 kT | heat = 102.661 kT | DeltaE = 105.152 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.013 kT | heat = 32.851 kT | DeltaE = 35.862 timestep = 4.000 fs | nsteps = 512 | pseudowork = 3.586 kT | heat = -1.664 kT | DeltaE = 1.920 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 4.362 kT | heat = 26.757 kT | DeltaE = 31.115 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 15.698 kT | heat = 69.080 kT | DeltaE = 84.771 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 40.643 kT | heat = 30.002 kT | DeltaE = 70.636 20.430 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.082 kT | heat = 15.069 kT | DeltaE = 16.151 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.039 kT | heat = 2.530 kT | DeltaE = 2.568 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.620 kT | heat = 28.447 kT | DeltaE = 30.067 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.835 kT | heat = 18.398 kT | DeltaE = 20.232 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.673 kT | heat = 81.159 kT | DeltaE = 82.831 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.653 kT | heat = 48.535 kT | DeltaE = 51.189 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.290 kT | heat = 78.669 kT | DeltaE = 83.959 timestep = 5.000 fs | nsteps = 128 | pseudowork = 5.258 kT | heat = 150.048 kT | DeltaE = 155.305 timestep = 5.000 fs | nsteps = 256 | pseudowork = 3.436 kT | heat = 88.071 kT | DeltaE = 91.507 timestep = 5.000 fs | nsteps = 512 | pseudowork = 15.898 kT | heat = 54.816 kT | DeltaE = 70.712 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 37.521 kT | heat = 156.457 kT | DeltaE = 193.976 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 98.454 kT | heat = 78.960 kT | DeltaE = 177.411 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 190.708 kT | heat = -29.262 kT | DeltaE = 161.445 20.074 s timestep = 6.000 fs | nsteps = 1 | pseudowork = -0.456 kT | heat = 6.929 kT | DeltaE = 6.472 timestep = 6.000 fs | nsteps = 2 | pseudowork = -3.185 kT | heat = -25.947 kT | DeltaE = -29.132 timestep = 6.000 fs | nsteps = 4 | pseudowork = -5.533 kT | heat = -43.856 kT | DeltaE = -49.389 timestep = 6.000 fs | nsteps = 8 | pseudowork = 4.690 kT | heat = 39.393 kT | DeltaE = 44.083 timestep = 6.000 fs | nsteps = 16 | pseudowork = 4.474 kT | heat = 44.701 kT | DeltaE = 49.175 timestep = 6.000 fs | nsteps = 32 | pseudowork = 3.311 kT | heat = 66.323 kT | DeltaE = 69.635 timestep = 6.000 fs | nsteps = 64 | pseudowork = 8.193 kT | heat = 46.603 kT | DeltaE = 54.794 timestep = 6.000 fs | nsteps = 128 | pseudowork = 19.051 kT | heat = 86.518 kT | DeltaE = 105.568 timestep = 6.000 fs | nsteps = 256 | pseudowork = 40.964 kT | heat = 25.071 kT | DeltaE = 66.035 timestep = 6.000 fs | nsteps = 512 | pseudowork = 78.611 kT | heat = 35.862 kT | DeltaE = 114.475 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 145.747 kT | heat = -53.825 kT | DeltaE = 91.924 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 287.165 kT | heat = -103.788 kT | DeltaE = 183.376 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 581.257 kT | heat = -445.769 kT | DeltaE = 135.486 20.094 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 3.308 kT | heat = 36.561 kT | DeltaE = 39.869 timestep = 7.000 fs | nsteps = 2 | pseudowork = 4.966 kT | heat = 42.425 kT | DeltaE = 47.390 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.932 kT | heat = 94.435 kT | DeltaE = 102.366 timestep = 7.000 fs | nsteps = 8 | pseudowork = 0.568 kT | heat = 45.417 kT | DeltaE = 45.985 timestep = 7.000 fs | nsteps = 16 | pseudowork = -0.603 kT | heat = 115.417 kT | DeltaE = 114.813 timestep = 7.000 fs | nsteps = 32 | pseudowork = 11.283 kT | heat = 86.998 kT | DeltaE = 98.281 timestep = 7.000 fs | nsteps = 64 | pseudowork = 15.482 kT | heat = 82.774 kT | DeltaE = 98.255 timestep = 7.000 fs | nsteps = 128 | pseudowork = 46.622 kT | heat = 207.168 kT | DeltaE = 253.789 timestep = 7.000 fs | nsteps = 256 | pseudowork = 74.936 kT | heat = 125.404 kT | DeltaE = 200.340 timestep = 7.000 fs | nsteps = 512 | pseudowork = 179.725 kT | heat = -8.779 kT | DeltaE = 170.944 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 368.864 kT | heat = -188.724 kT | DeltaE = 180.138 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 706.846 kT | heat = -516.924 kT | DeltaE = 189.920 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1456.077 kT | heat = -1188.077 kT | DeltaE = 268.002 20.454 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 8.909 kT | heat = -13.736 kT | DeltaE = -4.828 timestep = 8.000 fs | nsteps = 2 | pseudowork = 1.389 kT | heat = 9.327 kT | DeltaE = 10.715 timestep = 8.000 fs | nsteps = 4 | pseudowork = 16.711 kT | heat = 14.094 kT | DeltaE = 30.805 timestep = 8.000 fs | nsteps = 8 | pseudowork = 22.010 kT | heat = 84.740 kT | DeltaE = 106.750 timestep = 8.000 fs | nsteps = 16 | pseudowork = 31.826 kT | heat = 136.829 kT | DeltaE = 168.654 timestep = 8.000 fs | nsteps = 32 | pseudowork = 61.852 kT | heat = 158.754 kT | DeltaE = 220.605 timestep = 8.000 fs | nsteps = 64 | pseudowork = 102.508 kT | heat = 105.336 kT | DeltaE = 207.844 timestep = 8.000 fs | nsteps = 128 | pseudowork = 170.182 kT | heat = 66.857 kT | DeltaE = 237.037 timestep = 8.000 fs | nsteps = 256 | pseudowork = 280.733 kT | heat = -153.142 kT | DeltaE = 127.588 timestep = 8.000 fs | nsteps = 512 | pseudowork = 519.851 kT | heat = -363.140 kT | DeltaE = 156.710 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1038.565 kT | heat = -900.276 kT | DeltaE = 138.283 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2105.706 kT | heat = -1864.113 kT | DeltaE = 241.578 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4195.701 kT | heat = -3998.047 kT | DeltaE = 197.645 20.084 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 44.476 kT | heat = 6.167 kT | DeltaE = 50.643 timestep = 9.000 fs | nsteps = 2 | pseudowork = 28.163 kT | heat = 37.541 kT | DeltaE = 65.702 timestep = 9.000 fs | nsteps = 4 | pseudowork = 43.177 kT | heat = 68.719 kT | DeltaE = 111.896 timestep = 9.000 fs | nsteps = 8 | pseudowork = 74.939 kT | heat = 74.385 kT | DeltaE = 149.323 timestep = 9.000 fs | nsteps = 16 | pseudowork = 92.605 kT | heat = 131.931 kT | DeltaE = 224.536 timestep = 9.000 fs | nsteps = 32 | pseudowork = 129.070 kT | heat = 83.740 kT | DeltaE = 212.811 timestep = 9.000 fs | nsteps = 64 | pseudowork = 254.956 kT | heat = -0.285 kT | DeltaE = 254.671 timestep = 9.000 fs | nsteps = 128 | pseudowork = 412.146 kT | heat = -211.099 kT | DeltaE = 201.048 timestep = 9.000 fs | nsteps = 256 | pseudowork = 738.743 kT | heat = -510.290 kT | DeltaE = 228.451 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.031 s 242.234 s elapsed this iteration GHMC sample 89 / 1000 | accepted 9888 / 10000 (98.880 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.033 kT | heat = -13.580 kT | DeltaE = -13.613 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.047 kT | heat = -11.284 kT | DeltaE = -11.330 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.043 kT | heat = 7.204 kT | DeltaE = 7.161 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.072 kT | heat = -16.526 kT | DeltaE = -16.598 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.054 kT | heat = -22.870 kT | DeltaE = -22.816 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.623 kT | heat = 35.743 kT | DeltaE = 36.367 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.207 kT | heat = 59.215 kT | DeltaE = 60.422 timestep = 0.500 fs | nsteps = 128 | pseudowork = 2.107 kT | heat = -0.253 kT | DeltaE = 1.855 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.336 kT | heat = -54.229 kT | DeltaE = -51.890 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.286 kT | heat = -13.987 kT | DeltaE = -11.697 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.577 kT | heat = 9.758 kT | DeltaE = 13.341 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 8.839 kT | heat = -59.638 kT | DeltaE = -50.796 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 15.655 kT | heat = -33.396 kT | DeltaE = -17.736 20.073 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.029 kT | heat = 3.151 kT | DeltaE = 3.121 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.027 kT | heat = 7.215 kT | DeltaE = 7.187 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.060 kT | heat = -13.356 kT | DeltaE = -13.416 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.079 kT | heat = 14.655 kT | DeltaE = 14.577 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.022 kT | heat = 9.181 kT | DeltaE = 9.159 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.324 kT | heat = 16.370 kT | DeltaE = 16.046 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.530 kT | heat = 41.126 kT | DeltaE = 40.597 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.975 kT | heat = 72.278 kT | DeltaE = 71.305 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.005 kT | heat = -53.984 kT | DeltaE = -54.988 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.027 kT | heat = -24.654 kT | DeltaE = -24.623 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.029 kT | heat = -20.864 kT | DeltaE = -20.888 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.303 kT | heat = -1.291 kT | DeltaE = -0.982 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.167 kT | heat = -119.329 kT | DeltaE = -115.156 20.179 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.056 kT | heat = -14.212 kT | DeltaE = -14.268 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.155 kT | heat = 6.290 kT | DeltaE = 6.136 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.174 kT | heat = -23.435 kT | DeltaE = -23.608 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.093 kT | heat = -10.276 kT | DeltaE = -10.368 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.426 kT | heat = 11.835 kT | DeltaE = 11.409 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.236 kT | heat = 27.961 kT | DeltaE = 27.725 timestep = 1.500 fs | nsteps = 64 | pseudowork = -1.308 kT | heat = -8.478 kT | DeltaE = -9.786 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.516 kT | heat = 2.755 kT | DeltaE = 1.239 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.507 kT | heat = 24.752 kT | DeltaE = 23.248 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.679 kT | heat = -46.851 kT | DeltaE = -48.528 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.864 kT | heat = -70.897 kT | DeltaE = -72.756 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.243 kT | heat = -60.166 kT | DeltaE = -63.401 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.047 kT | heat = -68.580 kT | DeltaE = -71.623 20.085 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.103 kT | heat = 17.656 kT | DeltaE = 17.553 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.110 kT | heat = 11.123 kT | DeltaE = 11.013 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.020 kT | heat = 3.544 kT | DeltaE = 3.564 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.300 kT | heat = 0.866 kT | DeltaE = 1.165 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.972 kT | heat = 64.677 kT | DeltaE = 65.650 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.791 kT | heat = 46.248 kT | DeltaE = 47.038 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.439 kT | heat = 12.698 kT | DeltaE = 13.136 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.519 kT | heat = -22.179 kT | DeltaE = -22.698 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.373 kT | heat = -9.946 kT | DeltaE = -10.319 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.609 kT | heat = -47.374 kT | DeltaE = -47.985 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.292 kT | heat = 18.367 kT | DeltaE = 18.067 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.609 kT | heat = -39.850 kT | DeltaE = -38.251 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 0.818 kT | heat = -57.720 kT | DeltaE = -56.909 20.441 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.205 kT | heat = 1.823 kT | DeltaE = 1.619 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.177 kT | heat = -18.905 kT | DeltaE = -19.082 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.201 kT | heat = -15.050 kT | DeltaE = -15.250 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.501 kT | heat = 3.856 kT | DeltaE = 3.355 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.063 kT | heat = 27.724 kT | DeltaE = 27.662 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.676 kT | heat = 31.978 kT | DeltaE = 31.301 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.522 kT | heat = 14.288 kT | DeltaE = 13.765 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.097 kT | heat = -59.565 kT | DeltaE = -59.662 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.318 kT | heat = 16.192 kT | DeltaE = 17.511 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.396 kT | heat = -24.579 kT | DeltaE = -24.974 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.073 kT | heat = -38.824 kT | DeltaE = -39.895 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.829 kT | heat = -56.469 kT | DeltaE = -58.294 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -3.546 kT | heat = -72.664 kT | DeltaE = -76.205 20.127 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.258 kT | heat = -6.442 kT | DeltaE = -6.700 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.023 kT | heat = -9.901 kT | DeltaE = -9.878 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.085 kT | heat = 2.174 kT | DeltaE = 2.259 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.708 kT | heat = 51.125 kT | DeltaE = 51.833 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.446 kT | heat = 6.492 kT | DeltaE = 6.047 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.031 kT | heat = 40.427 kT | DeltaE = 40.396 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.089 kT | heat = -0.383 kT | DeltaE = -0.294 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.434 kT | heat = 35.100 kT | DeltaE = 34.668 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.393 kT | heat = 13.388 kT | DeltaE = 14.783 timestep = 3.000 fs | nsteps = 512 | pseudowork = 4.289 kT | heat = 7.386 kT | DeltaE = 11.677 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.017 kT | heat = 7.116 kT | DeltaE = 11.132 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 10.363 kT | heat = 67.591 kT | DeltaE = 77.953 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 18.100 kT | heat = -76.456 kT | DeltaE = -58.359 21.795 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.356 kT | heat = 16.368 kT | DeltaE = 16.012 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.347 kT | heat = 14.552 kT | DeltaE = 14.899 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.078 kT | heat = 23.083 kT | DeltaE = 23.005 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.351 kT | heat = 45.753 kT | DeltaE = 46.104 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.028 kT | heat = 93.459 kT | DeltaE = 95.487 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.777 kT | heat = 47.812 kT | DeltaE = 49.590 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.635 kT | heat = 1.145 kT | DeltaE = 2.780 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.217 kT | heat = -17.248 kT | DeltaE = -16.032 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.416 kT | heat = 54.582 kT | DeltaE = 55.998 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.163 kT | heat = -31.726 kT | DeltaE = -22.563 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 25.603 kT | heat = -44.953 kT | DeltaE = -19.348 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 35.537 kT | heat = -10.827 kT | DeltaE = 24.710 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 65.412 kT | heat = -44.233 kT | DeltaE = 21.181 20.444 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.629 kT | heat = -12.299 kT | DeltaE = -11.670 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.383 kT | heat = 18.941 kT | DeltaE = 21.324 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.293 kT | heat = 46.134 kT | DeltaE = 48.427 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.207 kT | heat = 40.400 kT | DeltaE = 40.193 timestep = 5.000 fs | nsteps = 16 | pseudowork = -1.765 kT | heat = 0.430 kT | DeltaE = -1.334 timestep = 5.000 fs | nsteps = 32 | pseudowork = 0.991 kT | heat = 20.905 kT | DeltaE = 21.896 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.428 kT | heat = 93.889 kT | DeltaE = 101.318 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.171 kT | heat = 31.532 kT | DeltaE = 41.703 timestep = 5.000 fs | nsteps = 256 | pseudowork = 11.798 kT | heat = -27.813 kT | DeltaE = -16.016 timestep = 5.000 fs | nsteps = 512 | pseudowork = 14.664 kT | heat = -66.746 kT | DeltaE = -52.084 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 41.955 kT | heat = 39.407 kT | DeltaE = 81.357 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 93.991 kT | heat = -147.673 kT | DeltaE = -53.684 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 178.180 kT | heat = -182.542 kT | DeltaE = -4.368 20.087 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 6.309 kT | heat = 17.384 kT | DeltaE = 23.694 timestep = 6.000 fs | nsteps = 2 | pseudowork = 10.631 kT | heat = 53.213 kT | DeltaE = 63.843 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.249 kT | heat = 65.526 kT | DeltaE = 70.775 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.861 kT | heat = -0.813 kT | DeltaE = 6.048 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.515 kT | heat = 61.555 kT | DeltaE = 70.070 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.999 kT | heat = 29.460 kT | DeltaE = 37.458 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.786 kT | heat = 37.490 kT | DeltaE = 51.276 timestep = 6.000 fs | nsteps = 128 | pseudowork = 18.284 kT | heat = -1.231 kT | DeltaE = 17.054 timestep = 6.000 fs | nsteps = 256 | pseudowork = 35.038 kT | heat = -6.168 kT | DeltaE = 28.873 timestep = 6.000 fs | nsteps = 512 | pseudowork = 54.230 kT | heat = 42.144 kT | DeltaE = 96.376 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 138.150 kT | heat = -144.185 kT | DeltaE = -6.036 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 267.630 kT | heat = -225.969 kT | DeltaE = 41.663 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 524.093 kT | heat = -498.854 kT | DeltaE = 25.238 20.063 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.431 kT | heat = 26.247 kT | DeltaE = 34.678 timestep = 7.000 fs | nsteps = 2 | pseudowork = 13.907 kT | heat = 20.832 kT | DeltaE = 34.739 timestep = 7.000 fs | nsteps = 4 | pseudowork = 10.153 kT | heat = 78.283 kT | DeltaE = 88.436 timestep = 7.000 fs | nsteps = 8 | pseudowork = 10.235 kT | heat = 45.617 kT | DeltaE = 55.852 timestep = 7.000 fs | nsteps = 16 | pseudowork = 12.007 kT | heat = 82.882 kT | DeltaE = 94.890 timestep = 7.000 fs | nsteps = 32 | pseudowork = 23.692 kT | heat = 71.853 kT | DeltaE = 95.547 timestep = 7.000 fs | nsteps = 64 | pseudowork = 30.860 kT | heat = -3.050 kT | DeltaE = 27.812 timestep = 7.000 fs | nsteps = 128 | pseudowork = 52.383 kT | heat = -31.486 kT | DeltaE = 20.897 timestep = 7.000 fs | nsteps = 256 | pseudowork = 79.144 kT | heat = -46.823 kT | DeltaE = 32.321 timestep = 7.000 fs | nsteps = 512 | pseudowork = 149.269 kT | heat = -63.306 kT | DeltaE = 85.963 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 300.189 kT | heat = -298.356 kT | DeltaE = 1.839 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 686.361 kT | heat = -680.417 kT | DeltaE = 5.947 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1462.829 kT | heat = -1370.100 kT | DeltaE = 92.730 20.422 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 18.181 kT | heat = 2.330 kT | DeltaE = 20.511 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.984 kT | heat = 46.964 kT | DeltaE = 63.948 timestep = 8.000 fs | nsteps = 4 | pseudowork = 12.935 kT | heat = 44.265 kT | DeltaE = 57.199 timestep = 8.000 fs | nsteps = 8 | pseudowork = 26.929 kT | heat = 27.122 kT | DeltaE = 54.051 timestep = 8.000 fs | nsteps = 16 | pseudowork = 34.984 kT | heat = 74.137 kT | DeltaE = 109.121 timestep = 8.000 fs | nsteps = 32 | pseudowork = 35.515 kT | heat = 53.748 kT | DeltaE = 89.263 timestep = 8.000 fs | nsteps = 64 | pseudowork = 85.990 kT | heat = 39.169 kT | DeltaE = 125.159 timestep = 8.000 fs | nsteps = 128 | pseudowork = 156.339 kT | heat = 47.344 kT | DeltaE = 203.684 timestep = 8.000 fs | nsteps = 256 | pseudowork = 257.311 kT | heat = -144.663 kT | DeltaE = 112.646 timestep = 8.000 fs | nsteps = 512 | pseudowork = 507.362 kT | heat = -412.745 kT | DeltaE = 94.619 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 987.243 kT | heat = -914.609 kT | DeltaE = 72.633 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1934.656 kT | heat = -1830.745 kT | DeltaE = 103.908 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3953.208 kT | heat = -3926.914 kT | DeltaE = 26.307 20.057 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 32.126 kT | heat = 14.433 kT | DeltaE = 46.559 timestep = 9.000 fs | nsteps = 2 | pseudowork = 33.647 kT | heat = 57.538 kT | DeltaE = 91.185 timestep = 9.000 fs | nsteps = 4 | pseudowork = 25.473 kT | heat = 33.229 kT | DeltaE = 58.702 timestep = 9.000 fs | nsteps = 8 | pseudowork = 57.562 kT | heat = 114.505 kT | DeltaE = 172.068 timestep = 9.000 fs | nsteps = 16 | pseudowork = 92.010 kT | heat = 107.684 kT | DeltaE = 199.694 timestep = 9.000 fs | nsteps = 32 | pseudowork = 115.887 kT | heat = 24.342 kT | DeltaE = 140.229 timestep = 9.000 fs | nsteps = 64 | pseudowork = 189.942 kT | heat = -67.993 kT | DeltaE = 121.948 timestep = 9.000 fs | nsteps = 128 | pseudowork = 388.573 kT | heat = -130.485 kT | DeltaE = 258.089 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.991 s 244.000 s elapsed this iteration GHMC sample 90 / 1000 | accepted 9901 / 10000 (99.010 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.058 kT | heat = 4.889 kT | DeltaE = 4.947 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.084 kT | heat = 10.898 kT | DeltaE = 10.982 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.199 kT | heat = 5.933 kT | DeltaE = 6.132 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.338 kT | heat = -16.995 kT | DeltaE = -16.657 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.698 kT | heat = -14.205 kT | DeltaE = -13.508 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.880 kT | heat = 7.018 kT | DeltaE = 7.897 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.051 kT | heat = -0.271 kT | DeltaE = 0.779 timestep = 0.500 fs | nsteps = 128 | pseudowork = 2.121 kT | heat = -0.595 kT | DeltaE = 1.526 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.698 kT | heat = -56.732 kT | DeltaE = -54.036 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.468 kT | heat = -29.278 kT | DeltaE = -24.814 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.895 kT | heat = -74.920 kT | DeltaE = -68.029 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.650 kT | heat = -31.903 kT | DeltaE = -20.262 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 23.170 kT | heat = 43.033 kT | DeltaE = 66.199 20.073 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.023 kT | heat = 3.406 kT | DeltaE = 3.428 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.071 kT | heat = -20.576 kT | DeltaE = -20.505 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.191 kT | heat = -12.451 kT | DeltaE = -12.260 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.322 kT | heat = -0.239 kT | DeltaE = 0.082 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.254 kT | heat = 5.079 kT | DeltaE = 5.333 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.006 kT | heat = -75.107 kT | DeltaE = -75.114 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.583 kT | heat = -84.086 kT | DeltaE = -83.506 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.080 kT | heat = -94.368 kT | DeltaE = -93.291 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.724 kT | heat = -119.018 kT | DeltaE = -117.297 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.514 kT | heat = -44.943 kT | DeltaE = -43.434 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.647 kT | heat = -37.971 kT | DeltaE = -37.328 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.855 kT | heat = -57.358 kT | DeltaE = -55.507 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.032 kT | heat = 25.137 kT | DeltaE = 26.168 20.037 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.037 kT | heat = -10.920 kT | DeltaE = -10.883 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.097 kT | heat = -7.913 kT | DeltaE = -7.816 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.115 kT | heat = -12.827 kT | DeltaE = -12.712 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.131 kT | heat = -38.840 kT | DeltaE = -38.709 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.169 kT | heat = -17.415 kT | DeltaE = -17.246 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.067 kT | heat = -13.037 kT | DeltaE = -13.104 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.208 kT | heat = -52.123 kT | DeltaE = -52.331 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.293 kT | heat = -33.724 kT | DeltaE = -33.431 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.740 kT | heat = -27.545 kT | DeltaE = -26.807 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.561 kT | heat = -87.855 kT | DeltaE = -86.296 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.958 kT | heat = -93.897 kT | DeltaE = -92.938 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.164 kT | heat = -56.197 kT | DeltaE = -56.031 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.151 kT | heat = -19.440 kT | DeltaE = -21.591 20.082 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.040 kT | heat = -3.491 kT | DeltaE = -3.451 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.078 kT | heat = 20.428 kT | DeltaE = 20.505 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.397 kT | heat = 14.892 kT | DeltaE = 15.289 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.482 kT | heat = 13.662 kT | DeltaE = 14.143 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.547 kT | heat = 53.362 kT | DeltaE = 53.909 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.368 kT | heat = -15.184 kT | DeltaE = -15.552 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.330 kT | heat = -17.419 kT | DeltaE = -17.090 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.434 kT | heat = -51.295 kT | DeltaE = -51.731 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.777 kT | heat = -31.022 kT | DeltaE = -31.800 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.883 kT | heat = -37.660 kT | DeltaE = -38.544 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.453 kT | heat = -28.073 kT | DeltaE = -29.525 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.635 kT | heat = 17.672 kT | DeltaE = 14.037 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -8.226 kT | heat = -30.678 kT | DeltaE = -38.909 20.087 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.187 kT | heat = -8.673 kT | DeltaE = -8.487 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.355 kT | heat = -32.567 kT | DeltaE = -32.212 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.162 kT | heat = -41.682 kT | DeltaE = -41.520 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.825 kT | heat = -37.606 kT | DeltaE = -36.782 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.031 kT | heat = -81.445 kT | DeltaE = -81.415 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.523 kT | heat = -32.868 kT | DeltaE = -32.345 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.060 kT | heat = 20.599 kT | DeltaE = 21.659 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.430 kT | heat = 53.261 kT | DeltaE = 53.690 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.226 kT | heat = -50.759 kT | DeltaE = -50.985 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.998 kT | heat = -12.435 kT | DeltaE = -11.440 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 2.035 kT | heat = -29.384 kT | DeltaE = -27.351 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.080 kT | heat = 2.758 kT | DeltaE = 3.834 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.656 kT | heat = -44.681 kT | DeltaE = -43.027 20.127 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.065 kT | heat = -30.424 kT | DeltaE = -30.359 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.454 kT | heat = -24.079 kT | DeltaE = -23.625 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.332 kT | heat = -0.345 kT | DeltaE = 0.986 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.561 kT | heat = 1.496 kT | DeltaE = 2.056 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.754 kT | heat = 14.013 kT | DeltaE = 14.767 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.607 kT | heat = -35.032 kT | DeltaE = -34.425 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.141 kT | heat = -37.550 kT | DeltaE = -37.410 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.298 kT | heat = -25.580 kT | DeltaE = -25.879 timestep = 3.000 fs | nsteps = 256 | pseudowork = -1.084 kT | heat = -79.929 kT | DeltaE = -81.015 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.615 kT | heat = -34.283 kT | DeltaE = -35.900 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.761 kT | heat = 17.715 kT | DeltaE = 20.474 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.875 kT | heat = -26.286 kT | DeltaE = -23.415 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 8.104 kT | heat = -27.577 kT | DeltaE = -19.478 20.115 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.039 kT | heat = 13.866 kT | DeltaE = 13.826 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.832 kT | heat = 13.193 kT | DeltaE = 15.024 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.667 kT | heat = 15.065 kT | DeltaE = 16.732 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.180 kT | heat = -18.947 kT | DeltaE = -17.768 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.286 kT | heat = 26.769 kT | DeltaE = 26.481 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.469 kT | heat = 2.952 kT | DeltaE = 2.482 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.568 kT | heat = 10.740 kT | DeltaE = 11.307 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.004 kT | heat = 3.763 kT | DeltaE = 3.767 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.141 kT | heat = 25.748 kT | DeltaE = 27.888 timestep = 4.000 fs | nsteps = 512 | pseudowork = 2.422 kT | heat = -63.323 kT | DeltaE = -60.902 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 9.041 kT | heat = 14.099 kT | DeltaE = 23.139 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 12.129 kT | heat = 8.524 kT | DeltaE = 20.650 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 46.790 kT | heat = -74.773 kT | DeltaE = -27.985 20.119 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 3.219 kT | heat = -47.649 kT | DeltaE = -44.430 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.144 kT | heat = -29.211 kT | DeltaE = -24.067 timestep = 5.000 fs | nsteps = 4 | pseudowork = 5.822 kT | heat = 11.716 kT | DeltaE = 17.538 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.057 kT | heat = -85.583 kT | DeltaE = -82.527 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.184 kT | heat = 22.413 kT | DeltaE = 27.596 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.961 kT | heat = -25.035 kT | DeltaE = -20.074 timestep = 5.000 fs | nsteps = 64 | pseudowork = 1.365 kT | heat = -61.418 kT | DeltaE = -60.053 timestep = 5.000 fs | nsteps = 128 | pseudowork = 14.686 kT | heat = 57.308 kT | DeltaE = 71.994 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.694 kT | heat = 6.758 kT | DeltaE = 20.453 timestep = 5.000 fs | nsteps = 512 | pseudowork = 24.456 kT | heat = -54.669 kT | DeltaE = -30.214 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 53.628 kT | heat = 60.698 kT | DeltaE = 114.326 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 96.616 kT | heat = -71.123 kT | DeltaE = 25.495 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 163.404 kT | heat = -91.542 kT | DeltaE = 71.871 20.118 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.368 kT | heat = 4.091 kT | DeltaE = 7.459 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.874 kT | heat = -10.907 kT | DeltaE = -3.033 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.844 kT | heat = 11.876 kT | DeltaE = 16.720 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.126 kT | heat = -54.679 kT | DeltaE = -47.553 timestep = 6.000 fs | nsteps = 16 | pseudowork = -0.020 kT | heat = -19.404 kT | DeltaE = -19.424 timestep = 6.000 fs | nsteps = 32 | pseudowork = 9.751 kT | heat = 11.180 kT | DeltaE = 20.930 timestep = 6.000 fs | nsteps = 64 | pseudowork = 9.481 kT | heat = -2.636 kT | DeltaE = 6.845 timestep = 6.000 fs | nsteps = 128 | pseudowork = 19.321 kT | heat = -31.714 kT | DeltaE = -12.392 timestep = 6.000 fs | nsteps = 256 | pseudowork = 45.666 kT | heat = 6.345 kT | DeltaE = 52.010 timestep = 6.000 fs | nsteps = 512 | pseudowork = 59.654 kT | heat = -60.506 kT | DeltaE = -0.854 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 112.076 kT | heat = -83.781 kT | DeltaE = 28.297 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 239.069 kT | heat = -200.387 kT | DeltaE = 38.682 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 484.690 kT | heat = -427.694 kT | DeltaE = 56.992 20.107 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.425 kT | heat = -14.779 kT | DeltaE = -3.354 timestep = 7.000 fs | nsteps = 2 | pseudowork = 16.159 kT | heat = 2.516 kT | DeltaE = 18.675 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.534 kT | heat = -11.820 kT | DeltaE = 0.713 timestep = 7.000 fs | nsteps = 8 | pseudowork = 10.335 kT | heat = 18.110 kT | DeltaE = 28.444 timestep = 7.000 fs | nsteps = 16 | pseudowork = 9.883 kT | heat = 18.859 kT | DeltaE = 28.741 timestep = 7.000 fs | nsteps = 32 | pseudowork = 16.757 kT | heat = -12.340 kT | DeltaE = 4.416 timestep = 7.000 fs | nsteps = 64 | pseudowork = 38.887 kT | heat = 72.890 kT | DeltaE = 111.776 timestep = 7.000 fs | nsteps = 128 | pseudowork = 62.289 kT | heat = -4.833 kT | DeltaE = 57.456 timestep = 7.000 fs | nsteps = 256 | pseudowork = 89.585 kT | heat = -115.135 kT | DeltaE = -25.549 timestep = 7.000 fs | nsteps = 512 | pseudowork = 184.713 kT | heat = -166.950 kT | DeltaE = 17.765 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 356.739 kT | heat = -339.778 kT | DeltaE = 16.962 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 754.753 kT | heat = -715.988 kT | DeltaE = 38.761 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1487.614 kT | heat = -1400.955 kT | DeltaE = 86.651 20.110 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 22.813 kT | heat = -0.203 kT | DeltaE = 22.610 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.590 kT | heat = 11.101 kT | DeltaE = 31.691 timestep = 8.000 fs | nsteps = 4 | pseudowork = 15.651 kT | heat = -15.271 kT | DeltaE = 0.381 timestep = 8.000 fs | nsteps = 8 | pseudowork = 26.502 kT | heat = -13.597 kT | DeltaE = 12.905 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.028 kT | heat = 124.219 kT | DeltaE = 162.247 timestep = 8.000 fs | nsteps = 32 | pseudowork = 64.836 kT | heat = 17.287 kT | DeltaE = 82.123 timestep = 8.000 fs | nsteps = 64 | pseudowork = 89.160 kT | heat = 14.492 kT | DeltaE = 103.652 timestep = 8.000 fs | nsteps = 128 | pseudowork = 153.036 kT | heat = -110.818 kT | DeltaE = 42.220 timestep = 8.000 fs | nsteps = 256 | pseudowork = 280.713 kT | heat = -196.536 kT | DeltaE = 84.178 timestep = 8.000 fs | nsteps = 512 | pseudowork = 530.897 kT | heat = -382.420 kT | DeltaE = 148.477 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1013.135 kT | heat = -893.730 kT | DeltaE = 119.403 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1963.571 kT | heat = -1879.125 kT | DeltaE = 84.443 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3986.931 kT | heat = -3857.067 kT | DeltaE = 129.860 20.092 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 58.493 kT | heat = 16.833 kT | DeltaE = 75.326 timestep = 9.000 fs | nsteps = 2 | pseudowork = 45.968 kT | heat = 16.376 kT | DeltaE = 62.344 timestep = 9.000 fs | nsteps = 4 | pseudowork = 57.381 kT | heat = 30.018 kT | DeltaE = 87.399 timestep = 9.000 fs | nsteps = 8 | pseudowork = 63.232 kT | heat = 27.046 kT | DeltaE = 90.278 timestep = 9.000 fs | nsteps = 16 | pseudowork = 71.086 kT | heat = 16.177 kT | DeltaE = 87.263 timestep = 9.000 fs | nsteps = 32 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.032 s 241.334 s elapsed this iteration GHMC sample 91 / 1000 | accepted 9882 / 10000 (98.820 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.022 kT | heat = -7.411 kT | DeltaE = -7.433 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.065 kT | heat = -4.526 kT | DeltaE = -4.591 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.104 kT | heat = 1.008 kT | DeltaE = 0.904 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.144 kT | heat = 7.360 kT | DeltaE = 7.215 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.073 kT | heat = -1.257 kT | DeltaE = -1.330 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.016 kT | heat = -11.764 kT | DeltaE = -11.780 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.118 kT | heat = 25.632 kT | DeltaE = 25.513 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.203 kT | heat = 42.669 kT | DeltaE = 42.872 timestep = 0.500 fs | nsteps = 256 | pseudowork = -0.922 kT | heat = 4.773 kT | DeltaE = 3.851 timestep = 0.500 fs | nsteps = 512 | pseudowork = 0.514 kT | heat = -61.313 kT | DeltaE = -60.797 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.923 kT | heat = -31.686 kT | DeltaE = -27.762 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.128 kT | heat = -11.686 kT | DeltaE = -1.554 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 25.869 kT | heat = -32.336 kT | DeltaE = -6.462 20.096 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.025 kT | heat = 12.536 kT | DeltaE = 12.511 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.038 kT | heat = 16.935 kT | DeltaE = 16.896 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.084 kT | heat = 18.578 kT | DeltaE = 18.495 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.137 kT | heat = 5.520 kT | DeltaE = 5.384 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.289 kT | heat = 8.716 kT | DeltaE = 8.428 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.345 kT | heat = -10.415 kT | DeltaE = -10.761 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.294 kT | heat = 23.413 kT | DeltaE = 23.707 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.893 kT | heat = -17.313 kT | DeltaE = -16.422 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.248 kT | heat = -47.429 kT | DeltaE = -47.183 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.166 kT | heat = 28.227 kT | DeltaE = 28.391 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.348 kT | heat = -5.517 kT | DeltaE = -4.174 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.613 kT | heat = -42.358 kT | DeltaE = -42.972 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -0.154 kT | heat = 33.875 kT | DeltaE = 33.722 20.104 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.028 kT | heat = -16.283 kT | DeltaE = -16.254 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.071 kT | heat = 3.909 kT | DeltaE = 3.981 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.106 kT | heat = 0.663 kT | DeltaE = 0.770 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.100 kT | heat = 6.461 kT | DeltaE = 6.562 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.433 kT | heat = 19.067 kT | DeltaE = 19.500 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.229 kT | heat = -40.926 kT | DeltaE = -40.698 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.265 kT | heat = -4.638 kT | DeltaE = -4.901 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.070 kT | heat = 38.122 kT | DeltaE = 38.055 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.265 kT | heat = 31.283 kT | DeltaE = 31.020 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.379 kT | heat = 23.372 kT | DeltaE = 21.996 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.071 kT | heat = 20.754 kT | DeltaE = 20.689 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -4.249 kT | heat = -29.896 kT | DeltaE = -34.140 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -4.061 kT | heat = 45.824 kT | DeltaE = 41.766 20.468 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.143 kT | heat = 18.216 kT | DeltaE = 18.359 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.261 kT | heat = 8.508 kT | DeltaE = 8.769 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.157 kT | heat = 6.801 kT | DeltaE = 6.959 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.487 kT | heat = 33.124 kT | DeltaE = 32.637 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.997 kT | heat = 3.980 kT | DeltaE = 2.984 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.350 kT | heat = 17.156 kT | DeltaE = 16.807 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.384 kT | heat = 45.814 kT | DeltaE = 46.199 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.902 kT | heat = 37.211 kT | DeltaE = 38.113 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.102 kT | heat = -5.932 kT | DeltaE = -4.830 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.368 kT | heat = 13.135 kT | DeltaE = 14.505 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.051 kT | heat = -38.246 kT | DeltaE = -38.191 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.839 kT | heat = 68.690 kT | DeltaE = 63.858 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -6.989 kT | heat = -68.659 kT | DeltaE = -75.646 20.103 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.245 kT | heat = 17.873 kT | DeltaE = 18.118 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.352 kT | heat = 36.914 kT | DeltaE = 37.266 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.192 kT | heat = 2.967 kT | DeltaE = 3.159 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.013 kT | heat = -11.016 kT | DeltaE = -11.029 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.218 kT | heat = -9.194 kT | DeltaE = -9.412 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.226 kT | heat = -15.539 kT | DeltaE = -15.313 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.442 kT | heat = 12.472 kT | DeltaE = 12.913 timestep = 2.500 fs | nsteps = 128 | pseudowork = 2.014 kT | heat = 39.782 kT | DeltaE = 41.796 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.509 kT | heat = -60.462 kT | DeltaE = -59.953 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.514 kT | heat = -32.210 kT | DeltaE = -30.698 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.280 kT | heat = -42.869 kT | DeltaE = -39.590 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.607 kT | heat = 18.250 kT | DeltaE = 19.858 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.154 kT | heat = -30.020 kT | DeltaE = -32.169 20.110 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.462 kT | heat = -29.708 kT | DeltaE = -29.245 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.661 kT | heat = -19.851 kT | DeltaE = -19.189 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.163 kT | heat = -22.482 kT | DeltaE = -22.644 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.272 kT | heat = 19.529 kT | DeltaE = 19.801 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.811 kT | heat = 13.549 kT | DeltaE = 14.361 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.612 kT | heat = -15.789 kT | DeltaE = -15.177 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.742 kT | heat = 30.917 kT | DeltaE = 32.660 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.957 kT | heat = 46.441 kT | DeltaE = 47.398 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.967 kT | heat = 17.681 kT | DeltaE = 19.646 timestep = 3.000 fs | nsteps = 512 | pseudowork = 4.737 kT | heat = 44.795 kT | DeltaE = 49.527 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.757 kT | heat = -22.260 kT | DeltaE = -19.509 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 3.553 kT | heat = 6.118 kT | DeltaE = 9.662 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 9.725 kT | heat = 76.524 kT | DeltaE = 86.239 20.472 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.239 kT | heat = -3.965 kT | DeltaE = -2.725 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.578 kT | heat = 3.269 kT | DeltaE = 4.847 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.707 kT | heat = 50.118 kT | DeltaE = 52.826 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.713 kT | heat = 34.275 kT | DeltaE = 35.988 timestep = 4.000 fs | nsteps = 16 | pseudowork = 3.523 kT | heat = 26.442 kT | DeltaE = 29.965 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.186 kT | heat = 73.538 kT | DeltaE = 76.723 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.668 kT | heat = 60.544 kT | DeltaE = 64.212 timestep = 4.000 fs | nsteps = 128 | pseudowork = 6.909 kT | heat = 49.300 kT | DeltaE = 56.212 timestep = 4.000 fs | nsteps = 256 | pseudowork = 8.407 kT | heat = -22.732 kT | DeltaE = -14.324 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.832 kT | heat = 73.121 kT | DeltaE = 80.953 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 9.421 kT | heat = 50.952 kT | DeltaE = 60.376 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 20.313 kT | heat = 45.442 kT | DeltaE = 65.762 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 43.836 kT | heat = 2.392 kT | DeltaE = 46.235 20.032 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 3.071 kT | heat = 2.365 kT | DeltaE = 5.437 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.272 kT | heat = 12.587 kT | DeltaE = 15.859 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.009 kT | heat = -21.717 kT | DeltaE = -18.708 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.646 kT | heat = 24.519 kT | DeltaE = 30.166 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.674 kT | heat = -25.936 kT | DeltaE = -22.261 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.549 kT | heat = 4.310 kT | DeltaE = 7.859 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.244 kT | heat = -8.979 kT | DeltaE = -0.736 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.040 kT | heat = -1.703 kT | DeltaE = 5.337 timestep = 5.000 fs | nsteps = 256 | pseudowork = 11.416 kT | heat = -1.474 kT | DeltaE = 9.942 timestep = 5.000 fs | nsteps = 512 | pseudowork = 28.533 kT | heat = 54.894 kT | DeltaE = 83.427 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 33.419 kT | heat = 43.502 kT | DeltaE = 76.921 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 74.014 kT | heat = 10.909 kT | DeltaE = 84.920 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 158.608 kT | heat = -159.735 kT | DeltaE = -1.130 20.119 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.903 kT | heat = -49.489 kT | DeltaE = -45.586 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.363 kT | heat = 22.100 kT | DeltaE = 26.463 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.592 kT | heat = 63.619 kT | DeltaE = 71.212 timestep = 6.000 fs | nsteps = 8 | pseudowork = 11.262 kT | heat = 48.525 kT | DeltaE = 59.787 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.506 kT | heat = 103.723 kT | DeltaE = 114.228 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.626 kT | heat = 65.423 kT | DeltaE = 76.050 timestep = 6.000 fs | nsteps = 64 | pseudowork = 19.587 kT | heat = 87.151 kT | DeltaE = 106.737 timestep = 6.000 fs | nsteps = 128 | pseudowork = 28.895 kT | heat = 68.484 kT | DeltaE = 97.377 timestep = 6.000 fs | nsteps = 256 | pseudowork = 50.483 kT | heat = -18.391 kT | DeltaE = 32.091 timestep = 6.000 fs | nsteps = 512 | pseudowork = 76.305 kT | heat = 15.981 kT | DeltaE = 92.282 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 141.871 kT | heat = -32.865 kT | DeltaE = 109.003 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 287.410 kT | heat = -208.089 kT | DeltaE = 79.319 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 569.213 kT | heat = -432.247 kT | DeltaE = 136.966 20.468 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.752 kT | heat = -18.673 kT | DeltaE = -8.921 timestep = 7.000 fs | nsteps = 2 | pseudowork = 6.990 kT | heat = 21.214 kT | DeltaE = 28.204 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.653 kT | heat = 52.470 kT | DeltaE = 60.123 timestep = 7.000 fs | nsteps = 8 | pseudowork = 8.434 kT | heat = 5.119 kT | DeltaE = 13.554 timestep = 7.000 fs | nsteps = 16 | pseudowork = 19.859 kT | heat = -13.819 kT | DeltaE = 6.041 timestep = 7.000 fs | nsteps = 32 | pseudowork = 21.275 kT | heat = -66.288 kT | DeltaE = -45.013 timestep = 7.000 fs | nsteps = 64 | pseudowork = 29.632 kT | heat = -8.321 kT | DeltaE = 21.312 timestep = 7.000 fs | nsteps = 128 | pseudowork = 50.196 kT | heat = 44.586 kT | DeltaE = 94.783 timestep = 7.000 fs | nsteps = 256 | pseudowork = 86.758 kT | heat = -78.972 kT | DeltaE = 7.788 timestep = 7.000 fs | nsteps = 512 | pseudowork = 175.063 kT | heat = -25.449 kT | DeltaE = 149.617 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 346.250 kT | heat = -303.710 kT | DeltaE = 42.546 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 720.261 kT | heat = -610.543 kT | DeltaE = 109.727 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1441.565 kT | heat = -1364.901 kT | DeltaE = 76.671 20.110 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.567 kT | heat = 9.510 kT | DeltaE = 31.077 timestep = 8.000 fs | nsteps = 2 | pseudowork = 17.836 kT | heat = 58.919 kT | DeltaE = 76.755 timestep = 8.000 fs | nsteps = 4 | pseudowork = 37.167 kT | heat = 102.886 kT | DeltaE = 140.053 timestep = 8.000 fs | nsteps = 8 | pseudowork = 33.947 kT | heat = 67.927 kT | DeltaE = 101.873 timestep = 8.000 fs | nsteps = 16 | pseudowork = 45.386 kT | heat = 67.609 kT | DeltaE = 112.995 timestep = 8.000 fs | nsteps = 32 | pseudowork = 59.556 kT | heat = 31.274 kT | DeltaE = 90.830 timestep = 8.000 fs | nsteps = 64 | pseudowork = 92.964 kT | heat = 47.243 kT | DeltaE = 140.207 timestep = 8.000 fs | nsteps = 128 | pseudowork = 162.874 kT | heat = -24.711 kT | DeltaE = 138.164 timestep = 8.000 fs | nsteps = 256 | pseudowork = 305.866 kT | heat = -92.589 kT | DeltaE = 213.279 timestep = 8.000 fs | nsteps = 512 | pseudowork = 560.506 kT | heat = -394.306 kT | DeltaE = 166.202 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1043.722 kT | heat = -937.729 kT | DeltaE = 105.992 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2098.139 kT | heat = -1992.084 kT | DeltaE = 106.054 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4153.883 kT | heat = -4038.793 kT | DeltaE = 115.096 20.113 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 60.992 kT | heat = 50.161 kT | DeltaE = 111.153 timestep = 9.000 fs | nsteps = 2 | pseudowork = 33.698 kT | heat = 77.186 kT | DeltaE = 110.885 timestep = 9.000 fs | nsteps = 4 | pseudowork = 51.491 kT | heat = 78.161 kT | DeltaE = 129.653 timestep = 9.000 fs | nsteps = 8 | pseudowork = 66.440 kT | heat = 62.237 kT | DeltaE = 128.678 timestep = 9.000 fs | nsteps = 16 | pseudowork = 96.973 kT | heat = 125.330 kT | DeltaE = 222.304 timestep = 9.000 fs | nsteps = 32 | pseudowork = 123.952 kT | heat = 62.635 kT | DeltaE = 186.587 timestep = 9.000 fs | nsteps = 64 | pseudowork = 250.343 kT | heat = -160.913 kT | DeltaE = 89.431 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.342 s 242.781 s elapsed this iteration GHMC sample 92 / 1000 | accepted 9894 / 10000 (98.940 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = -5.349 kT | DeltaE = -5.357 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.005 kT | heat = 2.788 kT | DeltaE = 2.793 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.029 kT | heat = -8.153 kT | DeltaE = -8.123 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.091 kT | heat = -30.937 kT | DeltaE = -30.846 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.078 kT | heat = -48.156 kT | DeltaE = -48.079 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.259 kT | heat = -134.615 kT | DeltaE = -134.875 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.750 kT | heat = -110.004 kT | DeltaE = -110.754 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.166 kT | heat = -29.969 kT | DeltaE = -30.134 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.776 kT | heat = -91.377 kT | DeltaE = -89.599 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.723 kT | heat = -52.349 kT | DeltaE = -49.623 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.271 kT | heat = -32.770 kT | DeltaE = -28.498 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 4.818 kT | heat = -48.106 kT | DeltaE = -43.286 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 11.785 kT | heat = -128.310 kT | DeltaE = -116.528 20.090 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.025 kT | heat = -9.472 kT | DeltaE = -9.497 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.077 kT | heat = -19.318 kT | DeltaE = -19.395 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.137 kT | heat = -30.457 kT | DeltaE = -30.594 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.126 kT | heat = -25.839 kT | DeltaE = -25.966 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.078 kT | heat = -3.119 kT | DeltaE = -3.198 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.314 kT | heat = -44.906 kT | DeltaE = -45.220 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.996 kT | heat = -99.899 kT | DeltaE = -100.896 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.846 kT | heat = -128.929 kT | DeltaE = -129.776 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.084 kT | heat = -96.275 kT | DeltaE = -96.360 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.365 kT | heat = -83.114 kT | DeltaE = -82.748 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.694 kT | heat = -35.508 kT | DeltaE = -34.813 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.154 kT | heat = -74.465 kT | DeltaE = -75.615 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -1.675 kT | heat = -21.630 kT | DeltaE = -23.292 20.039 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.087 kT | heat = -13.441 kT | DeltaE = -13.529 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.130 kT | heat = -35.826 kT | DeltaE = -35.956 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.135 kT | heat = -24.628 kT | DeltaE = -24.762 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.178 kT | heat = -61.466 kT | DeltaE = -61.289 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.122 kT | heat = -111.649 kT | DeltaE = -111.770 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.183 kT | heat = -34.002 kT | DeltaE = -34.185 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.130 kT | heat = -47.037 kT | DeltaE = -47.167 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.161 kT | heat = -93.923 kT | DeltaE = -93.762 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.151 kT | heat = -99.232 kT | DeltaE = -99.081 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.730 kT | heat = -127.423 kT | DeltaE = -128.155 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.111 kT | heat = -121.463 kT | DeltaE = -121.356 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.185 kT | heat = -139.454 kT | DeltaE = -139.272 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.827 kT | heat = -112.559 kT | DeltaE = -115.390 20.056 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.281 kT | heat = -17.188 kT | DeltaE = -17.470 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.477 kT | heat = -39.765 kT | DeltaE = -40.244 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.599 kT | heat = -54.104 kT | DeltaE = -54.703 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.086 kT | heat = -78.431 kT | DeltaE = -78.518 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.207 kT | heat = -57.547 kT | DeltaE = -57.754 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.150 kT | heat = -20.359 kT | DeltaE = -20.209 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.291 kT | heat = -36.060 kT | DeltaE = -35.769 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.069 kT | heat = -105.950 kT | DeltaE = -105.879 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.873 kT | heat = -69.242 kT | DeltaE = -68.367 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.546 kT | heat = -78.452 kT | DeltaE = -77.904 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.798 kT | heat = -66.703 kT | DeltaE = -65.904 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.078 kT | heat = -99.372 kT | DeltaE = -101.448 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -6.952 kT | heat = -47.245 kT | DeltaE = -54.195 20.092 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.246 kT | heat = -31.722 kT | DeltaE = -31.968 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.273 kT | heat = -35.054 kT | DeltaE = -35.327 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.217 kT | heat = -63.606 kT | DeltaE = -63.389 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.074 kT | heat = 3.883 kT | DeltaE = 3.808 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.342 kT | heat = -48.931 kT | DeltaE = -49.274 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.860 kT | heat = -42.318 kT | DeltaE = -43.179 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.468 kT | heat = -105.377 kT | DeltaE = -106.847 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.573 kT | heat = -8.376 kT | DeltaE = -8.952 timestep = 2.500 fs | nsteps = 256 | pseudowork = -3.692 kT | heat = -58.803 kT | DeltaE = -62.498 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.233 kT | heat = -79.011 kT | DeltaE = -81.245 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -2.203 kT | heat = -64.684 kT | DeltaE = -66.889 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.600 kT | heat = -54.790 kT | DeltaE = -55.387 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -3.266 kT | heat = -74.137 kT | DeltaE = -77.398 20.073 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.147 kT | heat = -18.726 kT | DeltaE = -18.873 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.695 kT | heat = -41.836 kT | DeltaE = -41.141 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.306 kT | heat = -46.067 kT | DeltaE = -44.760 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.317 kT | heat = -63.296 kT | DeltaE = -63.613 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.210 kT | heat = -84.975 kT | DeltaE = -84.765 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.623 kT | heat = -38.697 kT | DeltaE = -39.319 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.754 kT | heat = -99.480 kT | DeltaE = -100.234 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.610 kT | heat = -29.265 kT | DeltaE = -27.655 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.939 kT | heat = -38.871 kT | DeltaE = -36.931 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.935 kT | heat = -66.522 kT | DeltaE = -64.588 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.087 kT | heat = -45.934 kT | DeltaE = -44.850 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.361 kT | heat = -84.479 kT | DeltaE = -82.125 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 1.273 kT | heat = -85.286 kT | DeltaE = -84.020 20.086 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.802 kT | heat = -15.489 kT | DeltaE = -16.291 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.554 kT | heat = -65.309 kT | DeltaE = -64.756 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.199 kT | heat = -72.435 kT | DeltaE = -71.237 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.705 kT | heat = -72.825 kT | DeltaE = -72.120 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.915 kT | heat = -99.487 kT | DeltaE = -100.403 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.249 kT | heat = -136.206 kT | DeltaE = -136.455 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.194 kT | heat = -17.782 kT | DeltaE = -14.589 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.310 kT | heat = -125.837 kT | DeltaE = -121.527 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.995 kT | heat = -118.689 kT | DeltaE = -115.691 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.733 kT | heat = -0.112 kT | DeltaE = 8.623 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 17.921 kT | heat = -188.894 kT | DeltaE = -170.969 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 32.096 kT | heat = -126.425 kT | DeltaE = -94.324 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 65.501 kT | heat = -184.419 kT | DeltaE = -118.905 20.075 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.045 kT | heat = 20.984 kT | DeltaE = 21.028 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.748 kT | heat = 28.784 kT | DeltaE = 32.531 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.434 kT | heat = -50.389 kT | DeltaE = -48.956 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.898 kT | heat = -21.718 kT | DeltaE = -19.821 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.271 kT | heat = 26.476 kT | DeltaE = 28.747 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.211 kT | heat = 3.884 kT | DeltaE = 6.093 timestep = 5.000 fs | nsteps = 64 | pseudowork = -0.175 kT | heat = -76.947 kT | DeltaE = -77.122 timestep = 5.000 fs | nsteps = 128 | pseudowork = 3.574 kT | heat = -108.143 kT | DeltaE = -104.571 timestep = 5.000 fs | nsteps = 256 | pseudowork = 7.112 kT | heat = -75.163 kT | DeltaE = -68.050 timestep = 5.000 fs | nsteps = 512 | pseudowork = 17.931 kT | heat = -52.037 kT | DeltaE = -34.106 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 41.510 kT | heat = -33.922 kT | DeltaE = 7.585 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 80.555 kT | heat = -134.339 kT | DeltaE = -53.786 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 181.871 kT | heat = -250.263 kT | DeltaE = -68.397 20.079 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.057 kT | heat = -24.812 kT | DeltaE = -22.756 timestep = 6.000 fs | nsteps = 2 | pseudowork = 8.722 kT | heat = -54.160 kT | DeltaE = -45.439 timestep = 6.000 fs | nsteps = 4 | pseudowork = -3.181 kT | heat = -36.278 kT | DeltaE = -39.459 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.174 kT | heat = -42.691 kT | DeltaE = -36.517 timestep = 6.000 fs | nsteps = 16 | pseudowork = 4.099 kT | heat = -49.242 kT | DeltaE = -45.144 timestep = 6.000 fs | nsteps = 32 | pseudowork = 6.941 kT | heat = -33.591 kT | DeltaE = -26.652 timestep = 6.000 fs | nsteps = 64 | pseudowork = 10.531 kT | heat = -92.531 kT | DeltaE = -82.001 timestep = 6.000 fs | nsteps = 128 | pseudowork = 26.016 kT | heat = 39.708 kT | DeltaE = 65.724 timestep = 6.000 fs | nsteps = 256 | pseudowork = 36.068 kT | heat = -31.123 kT | DeltaE = 4.946 timestep = 6.000 fs | nsteps = 512 | pseudowork = 60.789 kT | heat = -111.993 kT | DeltaE = -51.202 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 133.518 kT | heat = -195.635 kT | DeltaE = -62.114 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 276.358 kT | heat = -251.357 kT | DeltaE = 25.006 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 528.870 kT | heat = -612.510 kT | DeltaE = -83.633 20.073 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 10.823 kT | heat = -54.187 kT | DeltaE = -43.364 timestep = 7.000 fs | nsteps = 2 | pseudowork = 17.448 kT | heat = -41.666 kT | DeltaE = -24.217 timestep = 7.000 fs | nsteps = 4 | pseudowork = 15.666 kT | heat = -32.068 kT | DeltaE = -16.402 timestep = 7.000 fs | nsteps = 8 | pseudowork = 9.856 kT | heat = -60.215 kT | DeltaE = -50.359 timestep = 7.000 fs | nsteps = 16 | pseudowork = 9.107 kT | heat = -57.260 kT | DeltaE = -48.153 timestep = 7.000 fs | nsteps = 32 | pseudowork = 15.770 kT | heat = -9.281 kT | DeltaE = 6.490 timestep = 7.000 fs | nsteps = 64 | pseudowork = 16.749 kT | heat = -79.175 kT | DeltaE = -62.424 timestep = 7.000 fs | nsteps = 128 | pseudowork = 40.429 kT | heat = -36.535 kT | DeltaE = 3.896 timestep = 7.000 fs | nsteps = 256 | pseudowork = 82.994 kT | heat = -103.579 kT | DeltaE = -20.584 timestep = 7.000 fs | nsteps = 512 | pseudowork = 188.365 kT | heat = -194.623 kT | DeltaE = -6.260 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 384.514 kT | heat = -442.508 kT | DeltaE = -57.993 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 749.054 kT | heat = -721.599 kT | DeltaE = 27.459 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1463.843 kT | heat = -1504.747 kT | DeltaE = -40.899 20.066 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.903 kT | heat = -16.878 kT | DeltaE = 0.025 timestep = 8.000 fs | nsteps = 2 | pseudowork = 31.522 kT | heat = 12.562 kT | DeltaE = 44.084 timestep = 8.000 fs | nsteps = 4 | pseudowork = 35.327 kT | heat = -19.855 kT | DeltaE = 15.472 timestep = 8.000 fs | nsteps = 8 | pseudowork = 21.869 kT | heat = -102.595 kT | DeltaE = -80.726 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.333 kT | heat = -37.163 kT | DeltaE = 1.170 timestep = 8.000 fs | nsteps = 32 | pseudowork = 53.779 kT | heat = 15.987 kT | DeltaE = 69.766 timestep = 8.000 fs | nsteps = 64 | pseudowork = 83.241 kT | heat = -22.890 kT | DeltaE = 60.351 timestep = 8.000 fs | nsteps = 128 | pseudowork = 143.096 kT | heat = -101.965 kT | DeltaE = 41.132 timestep = 8.000 fs | nsteps = 256 | pseudowork = 273.917 kT | heat = -157.602 kT | DeltaE = 116.316 timestep = 8.000 fs | nsteps = 512 | pseudowork = 535.827 kT | heat = -446.857 kT | DeltaE = 88.971 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 986.209 kT | heat = -991.412 kT | DeltaE = -5.201 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1912.835 kT | heat = -1894.129 kT | DeltaE = 18.709 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3876.411 kT | heat = -3859.993 kT | DeltaE = 16.423 20.096 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 51.083 kT | heat = 5.199 kT | DeltaE = 56.282 timestep = 9.000 fs | nsteps = 2 | pseudowork = 37.701 kT | heat = 35.674 kT | DeltaE = 73.374 timestep = 9.000 fs | nsteps = 4 | pseudowork = 57.577 kT | heat = 50.563 kT | DeltaE = 108.139 timestep = 9.000 fs | nsteps = 8 | pseudowork = 82.103 kT | heat = -17.628 kT | DeltaE = 64.474 timestep = 9.000 fs | nsteps = 16 | pseudowork = 99.664 kT | heat = -65.797 kT | DeltaE = 33.865 timestep = 9.000 fs | nsteps = 32 | pseudowork = 125.313 kT | heat = -80.743 kT | DeltaE = 44.569 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.018 s 241.086 s elapsed this iteration GHMC sample 93 / 1000 | accepted 9873 / 10000 (98.730 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.014 kT | heat = -0.093 kT | DeltaE = -0.079 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.019 kT | heat = 9.181 kT | DeltaE = 9.200 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.035 kT | heat = 18.063 kT | DeltaE = 18.098 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.105 kT | heat = 5.814 kT | DeltaE = 5.919 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.184 kT | heat = 19.167 kT | DeltaE = 19.351 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.103 kT | heat = 40.257 kT | DeltaE = 40.358 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.824 kT | heat = 1.303 kT | DeltaE = 2.126 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.492 kT | heat = 16.798 kT | DeltaE = 18.289 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.452 kT | heat = -56.295 kT | DeltaE = -54.846 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.784 kT | heat = 3.570 kT | DeltaE = 5.350 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.332 kT | heat = -2.621 kT | DeltaE = 1.709 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.334 kT | heat = -22.038 kT | DeltaE = -11.707 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 20.984 kT | heat = -51.298 kT | DeltaE = -30.316 20.028 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.009 kT | heat = -6.783 kT | DeltaE = -6.792 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.037 kT | heat = 8.376 kT | DeltaE = 8.338 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.100 kT | heat = 30.095 kT | DeltaE = 29.995 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.162 kT | heat = 14.203 kT | DeltaE = 14.041 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.061 kT | heat = 39.626 kT | DeltaE = 39.565 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.130 kT | heat = 62.939 kT | DeltaE = 62.809 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.181 kT | heat = 56.374 kT | DeltaE = 56.557 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.328 kT | heat = 38.557 kT | DeltaE = 38.886 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.293 kT | heat = 17.620 kT | DeltaE = 17.330 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.111 kT | heat = 30.974 kT | DeltaE = 30.870 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.080 kT | heat = -18.339 kT | DeltaE = -18.254 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.246 kT | heat = -19.315 kT | DeltaE = -19.057 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.173 kT | heat = 28.865 kT | DeltaE = 31.042 20.424 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = 15.143 kT | DeltaE = 15.136 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.022 kT | heat = 17.015 kT | DeltaE = 16.993 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.213 kT | heat = -11.441 kT | DeltaE = -11.654 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.383 kT | heat = -4.589 kT | DeltaE = -4.971 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.140 kT | heat = 28.340 kT | DeltaE = 28.199 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.178 kT | heat = 29.478 kT | DeltaE = 29.300 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.778 kT | heat = 50.871 kT | DeltaE = 50.093 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.274 kT | heat = -20.762 kT | DeltaE = -21.036 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.166 kT | heat = 43.222 kT | DeltaE = 43.055 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.345 kT | heat = 94.004 kT | DeltaE = 95.349 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.514 kT | heat = 20.176 kT | DeltaE = 20.689 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.833 kT | heat = 33.077 kT | DeltaE = 33.908 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.549 kT | heat = 24.004 kT | DeltaE = 24.545 20.054 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.060 kT | heat = 29.722 kT | DeltaE = 29.661 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.268 kT | heat = 31.750 kT | DeltaE = 31.482 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.421 kT | heat = 21.395 kT | DeltaE = 20.973 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.363 kT | heat = 8.976 kT | DeltaE = 8.613 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.063 kT | heat = -8.352 kT | DeltaE = -8.415 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.027 kT | heat = 62.304 kT | DeltaE = 62.275 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.041 kT | heat = 22.524 kT | DeltaE = 22.565 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.004 kT | heat = 2.518 kT | DeltaE = 1.513 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.184 kT | heat = 25.102 kT | DeltaE = 25.287 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.996 kT | heat = 107.235 kT | DeltaE = 106.241 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.212 kT | heat = 31.708 kT | DeltaE = 28.496 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.214 kT | heat = 10.903 kT | DeltaE = 6.687 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -8.886 kT | heat = 40.187 kT | DeltaE = 31.297 20.102 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.215 kT | heat = 33.529 kT | DeltaE = 33.314 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.647 kT | heat = 21.779 kT | DeltaE = 21.132 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.956 kT | heat = 48.429 kT | DeltaE = 47.473 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.022 kT | heat = 10.236 kT | DeltaE = 10.214 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.119 kT | heat = 14.586 kT | DeltaE = 14.705 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.549 kT | heat = 69.457 kT | DeltaE = 68.907 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.902 kT | heat = 8.458 kT | DeltaE = 9.359 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.015 kT | heat = -83.126 kT | DeltaE = -84.142 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.694 kT | heat = 1.987 kT | DeltaE = 2.680 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.234 kT | heat = 41.883 kT | DeltaE = 40.647 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.169 kT | heat = 71.026 kT | DeltaE = 71.195 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.922 kT | heat = 127.572 kT | DeltaE = 124.647 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -5.342 kT | heat = 70.635 kT | DeltaE = 65.297 20.482 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.453 kT | heat = -14.495 kT | DeltaE = -14.949 timestep = 3.000 fs | nsteps = 2 | pseudowork = -1.302 kT | heat = 21.253 kT | DeltaE = 19.950 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.923 kT | heat = 54.134 kT | DeltaE = 53.211 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.169 kT | heat = 46.350 kT | DeltaE = 46.520 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.026 kT | heat = 100.243 kT | DeltaE = 100.270 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.843 kT | heat = 39.570 kT | DeltaE = 38.728 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.020 kT | heat = 107.211 kT | DeltaE = 107.232 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.086 kT | heat = 102.328 kT | DeltaE = 102.242 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.812 kT | heat = 17.409 kT | DeltaE = 16.596 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.537 kT | heat = 25.922 kT | DeltaE = 25.384 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.554 kT | heat = 49.784 kT | DeltaE = 49.229 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 6.361 kT | heat = 49.019 kT | DeltaE = 55.379 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 17.494 kT | heat = 2.672 kT | DeltaE = 20.168 20.095 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.366 kT | heat = 32.292 kT | DeltaE = 31.927 timestep = 4.000 fs | nsteps = 2 | pseudowork = -1.150 kT | heat = 50.227 kT | DeltaE = 49.076 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.542 kT | heat = 71.278 kT | DeltaE = 71.821 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.233 kT | heat = 97.958 kT | DeltaE = 98.191 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.314 kT | heat = 30.994 kT | DeltaE = 31.308 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.057 kT | heat = 101.256 kT | DeltaE = 102.314 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.267 kT | heat = 72.952 kT | DeltaE = 73.219 timestep = 4.000 fs | nsteps = 128 | pseudowork = -1.516 kT | heat = -8.516 kT | DeltaE = -10.031 timestep = 4.000 fs | nsteps = 256 | pseudowork = 0.133 kT | heat = 16.080 kT | DeltaE = 16.215 timestep = 4.000 fs | nsteps = 512 | pseudowork = -2.223 kT | heat = 90.665 kT | DeltaE = 88.440 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 5.909 kT | heat = 78.063 kT | DeltaE = 83.973 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 12.204 kT | heat = 72.581 kT | DeltaE = 84.788 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 34.163 kT | heat = -10.494 kT | DeltaE = 23.670 20.101 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.008 kT | heat = 16.858 kT | DeltaE = 17.867 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.605 kT | heat = 53.454 kT | DeltaE = 54.059 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.134 kT | heat = 67.487 kT | DeltaE = 67.621 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.646 kT | heat = 62.103 kT | DeltaE = 65.750 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.698 kT | heat = 11.793 kT | DeltaE = 13.491 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.970 kT | heat = 46.421 kT | DeltaE = 51.392 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.023 kT | heat = 75.448 kT | DeltaE = 81.471 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.088 kT | heat = 25.220 kT | DeltaE = 33.306 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.790 kT | heat = 19.139 kT | DeltaE = 32.928 timestep = 5.000 fs | nsteps = 512 | pseudowork = 21.807 kT | heat = 36.471 kT | DeltaE = 58.279 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 45.656 kT | heat = 108.319 kT | DeltaE = 153.978 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 85.847 kT | heat = 34.142 kT | DeltaE = 119.993 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 183.631 kT | heat = -108.447 kT | DeltaE = 75.191 20.395 s timestep = 6.000 fs | nsteps = 1 | pseudowork = -0.437 kT | heat = 16.186 kT | DeltaE = 15.750 timestep = 6.000 fs | nsteps = 2 | pseudowork = 0.103 kT | heat = 22.339 kT | DeltaE = 22.442 timestep = 6.000 fs | nsteps = 4 | pseudowork = -2.459 kT | heat = -15.146 kT | DeltaE = -17.605 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.968 kT | heat = 40.767 kT | DeltaE = 46.736 timestep = 6.000 fs | nsteps = 16 | pseudowork = 3.306 kT | heat = 80.773 kT | DeltaE = 84.080 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.013 kT | heat = 49.463 kT | DeltaE = 56.477 timestep = 6.000 fs | nsteps = 64 | pseudowork = 21.696 kT | heat = 123.030 kT | DeltaE = 144.726 timestep = 6.000 fs | nsteps = 128 | pseudowork = 16.209 kT | heat = 106.211 kT | DeltaE = 122.420 timestep = 6.000 fs | nsteps = 256 | pseudowork = 28.179 kT | heat = 57.381 kT | DeltaE = 85.559 timestep = 6.000 fs | nsteps = 512 | pseudowork = 62.483 kT | heat = -40.467 kT | DeltaE = 22.016 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 133.616 kT | heat = -78.300 kT | DeltaE = 55.321 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 261.874 kT | heat = -234.917 kT | DeltaE = 26.964 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 531.499 kT | heat = -369.638 kT | DeltaE = 161.870 20.026 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 0.454 kT | heat = 37.791 kT | DeltaE = 38.245 timestep = 7.000 fs | nsteps = 2 | pseudowork = 6.603 kT | heat = 35.836 kT | DeltaE = 42.438 timestep = 7.000 fs | nsteps = 4 | pseudowork = 1.467 kT | heat = 16.643 kT | DeltaE = 18.110 timestep = 7.000 fs | nsteps = 8 | pseudowork = 2.873 kT | heat = 26.608 kT | DeltaE = 29.481 timestep = 7.000 fs | nsteps = 16 | pseudowork = 11.026 kT | heat = 31.711 kT | DeltaE = 42.737 timestep = 7.000 fs | nsteps = 32 | pseudowork = 19.382 kT | heat = 124.734 kT | DeltaE = 144.116 timestep = 7.000 fs | nsteps = 64 | pseudowork = 28.884 kT | heat = 130.883 kT | DeltaE = 159.767 timestep = 7.000 fs | nsteps = 128 | pseudowork = 47.042 kT | heat = 80.647 kT | DeltaE = 127.690 timestep = 7.000 fs | nsteps = 256 | pseudowork = 95.922 kT | heat = 19.341 kT | DeltaE = 115.264 timestep = 7.000 fs | nsteps = 512 | pseudowork = 193.428 kT | heat = -34.239 kT | DeltaE = 159.189 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 379.608 kT | heat = -273.180 kT | DeltaE = 106.432 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 715.522 kT | heat = -586.557 kT | DeltaE = 128.966 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1495.092 kT | heat = -1504.180 kT | DeltaE = -9.093 20.069 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 4.698 kT | heat = 32.381 kT | DeltaE = 37.079 timestep = 8.000 fs | nsteps = 2 | pseudowork = 10.363 kT | heat = 33.289 kT | DeltaE = 43.652 timestep = 8.000 fs | nsteps = 4 | pseudowork = 21.000 kT | heat = 97.506 kT | DeltaE = 118.506 timestep = 8.000 fs | nsteps = 8 | pseudowork = 31.836 kT | heat = 108.561 kT | DeltaE = 140.397 timestep = 8.000 fs | nsteps = 16 | pseudowork = 43.622 kT | heat = 160.917 kT | DeltaE = 204.539 timestep = 8.000 fs | nsteps = 32 | pseudowork = 56.891 kT | heat = 129.594 kT | DeltaE = 186.485 timestep = 8.000 fs | nsteps = 64 | pseudowork = 75.696 kT | heat = 67.446 kT | DeltaE = 143.142 timestep = 8.000 fs | nsteps = 128 | pseudowork = 145.770 kT | heat = 56.084 kT | DeltaE = 201.854 timestep = 8.000 fs | nsteps = 256 | pseudowork = 235.247 kT | heat = -96.260 kT | DeltaE = 138.988 timestep = 8.000 fs | nsteps = 512 | pseudowork = 495.425 kT | heat = -406.025 kT | DeltaE = 89.401 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1003.333 kT | heat = -891.476 kT | DeltaE = 111.858 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2054.727 kT | heat = -1917.473 kT | DeltaE = 137.260 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4074.209 kT | heat = -3951.157 kT | DeltaE = 123.066 20.453 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 15.480 kT | heat = 3.150 kT | DeltaE = 18.630 timestep = 9.000 fs | nsteps = 2 | pseudowork = 21.023 kT | heat = 61.502 kT | DeltaE = 82.525 timestep = 9.000 fs | nsteps = 4 | pseudowork = 24.734 kT | heat = 61.974 kT | DeltaE = 86.708 timestep = 9.000 fs | nsteps = 8 | pseudowork = 56.438 kT | heat = 132.566 kT | DeltaE = 189.004 timestep = 9.000 fs | nsteps = 16 | pseudowork = 88.056 kT | heat = 97.093 kT | DeltaE = 185.150 timestep = 9.000 fs | nsteps = 32 | pseudowork = 125.054 kT | heat = 37.693 kT | DeltaE = 162.747 timestep = 9.000 fs | nsteps = 64 | pseudowork = 194.357 kT | heat = -9.672 kT | DeltaE = 184.686 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.965 s 242.441 s elapsed this iteration GHMC sample 94 / 1000 | accepted 9882 / 10000 (98.820 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.009 kT | heat = -5.237 kT | DeltaE = -5.246 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.004 kT | heat = -1.529 kT | DeltaE = -1.525 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.011 kT | heat = 1.636 kT | DeltaE = 1.648 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.052 kT | heat = 9.947 kT | DeltaE = 9.895 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.113 kT | heat = -31.588 kT | DeltaE = -31.701 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.235 kT | heat = -43.695 kT | DeltaE = -43.930 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.045 kT | heat = 24.147 kT | DeltaE = 24.192 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.520 kT | heat = 21.512 kT | DeltaE = 22.032 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.830 kT | heat = -33.701 kT | DeltaE = -31.869 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.778 kT | heat = -45.591 kT | DeltaE = -41.812 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 9.377 kT | heat = -20.993 kT | DeltaE = -11.618 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.430 kT | heat = -32.622 kT | DeltaE = -17.194 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 34.591 kT | heat = -90.830 kT | DeltaE = -56.237 20.059 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.003 kT | heat = -9.552 kT | DeltaE = -9.555 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.035 kT | heat = -7.807 kT | DeltaE = -7.772 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.050 kT | heat = -28.389 kT | DeltaE = -28.339 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.234 kT | heat = -35.007 kT | DeltaE = -34.773 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.519 kT | heat = 2.166 kT | DeltaE = 2.686 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.626 kT | heat = -15.909 kT | DeltaE = -15.282 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.022 kT | heat = 8.361 kT | DeltaE = 8.339 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.764 kT | heat = 45.132 kT | DeltaE = 44.368 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.512 kT | heat = -9.798 kT | DeltaE = -10.308 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.698 kT | heat = 49.775 kT | DeltaE = 50.477 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.589 kT | heat = 33.603 kT | DeltaE = 36.197 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.671 kT | heat = 0.788 kT | DeltaE = 1.467 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -2.637 kT | heat = -13.349 kT | DeltaE = -15.984 20.119 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.015 kT | heat = -18.001 kT | DeltaE = -17.987 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.041 kT | heat = -4.171 kT | DeltaE = -4.130 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.044 kT | heat = -25.989 kT | DeltaE = -25.945 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.401 kT | heat = -79.819 kT | DeltaE = -80.219 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.265 kT | heat = -0.758 kT | DeltaE = -1.024 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.227 kT | heat = 6.461 kT | DeltaE = 6.235 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.344 kT | heat = -10.373 kT | DeltaE = -10.717 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.009 kT | heat = 8.084 kT | DeltaE = 7.077 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.143 kT | heat = -7.440 kT | DeltaE = -8.580 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.274 kT | heat = -47.675 kT | DeltaE = -48.948 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.793 kT | heat = -11.507 kT | DeltaE = -14.299 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.023 kT | heat = 33.276 kT | DeltaE = 30.258 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -6.381 kT | heat = 9.602 kT | DeltaE = 3.215 20.109 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.654 kT | heat = -14.048 kT | DeltaE = -14.703 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.592 kT | heat = -20.623 kT | DeltaE = -21.215 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.531 kT | heat = -32.265 kT | DeltaE = -32.796 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.111 kT | heat = -36.314 kT | DeltaE = -36.425 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.186 kT | heat = 12.548 kT | DeltaE = 12.733 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.696 kT | heat = -13.292 kT | DeltaE = -12.596 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.767 kT | heat = 68.595 kT | DeltaE = 69.362 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.699 kT | heat = -10.172 kT | DeltaE = -9.474 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.092 kT | heat = 31.188 kT | DeltaE = 31.279 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.499 kT | heat = -74.419 kT | DeltaE = -75.915 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.301 kT | heat = 3.701 kT | DeltaE = 2.399 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.924 kT | heat = -58.811 kT | DeltaE = -61.740 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.506 kT | heat = -4.938 kT | DeltaE = -9.451 20.033 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.218 kT | heat = -14.835 kT | DeltaE = -14.617 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.270 kT | heat = -22.862 kT | DeltaE = -22.592 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.326 kT | heat = -27.505 kT | DeltaE = -27.179 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.392 kT | heat = -44.475 kT | DeltaE = -44.083 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.101 kT | heat = -10.568 kT | DeltaE = -10.467 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.290 kT | heat = -7.119 kT | DeltaE = -5.829 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.020 kT | heat = -12.255 kT | DeltaE = -12.275 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.442 kT | heat = 32.435 kT | DeltaE = 32.877 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.348 kT | heat = -28.765 kT | DeltaE = -28.418 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.013 kT | heat = -23.793 kT | DeltaE = -22.784 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.673 kT | heat = 27.715 kT | DeltaE = 29.385 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 8.568 kT | heat = -6.961 kT | DeltaE = 1.606 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 8.415 kT | heat = 37.468 kT | DeltaE = 45.877 20.027 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.145 kT | heat = -4.672 kT | DeltaE = -4.527 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.581 kT | heat = 22.624 kT | DeltaE = 23.205 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.492 kT | heat = 15.227 kT | DeltaE = 16.719 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.337 kT | heat = -51.440 kT | DeltaE = -51.778 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.727 kT | heat = -13.207 kT | DeltaE = -12.480 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.110 kT | heat = -42.555 kT | DeltaE = -42.444 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.663 kT | heat = 34.073 kT | DeltaE = 35.737 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.927 kT | heat = -24.505 kT | DeltaE = -22.577 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.677 kT | heat = 29.014 kT | DeltaE = 30.691 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.862 kT | heat = 40.730 kT | DeltaE = 41.592 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 5.552 kT | heat = 2.531 kT | DeltaE = 8.081 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.660 kT | heat = -2.550 kT | DeltaE = 5.115 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 21.106 kT | heat = -37.676 kT | DeltaE = -16.575 20.049 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.060 kT | heat = -5.914 kT | DeltaE = -5.974 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.441 kT | heat = 12.806 kT | DeltaE = 13.246 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.520 kT | heat = 41.906 kT | DeltaE = 44.425 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.898 kT | heat = 15.527 kT | DeltaE = 17.425 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.779 kT | heat = 16.088 kT | DeltaE = 18.867 timestep = 4.000 fs | nsteps = 32 | pseudowork = 5.178 kT | heat = 17.091 kT | DeltaE = 22.269 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.079 kT | heat = 16.683 kT | DeltaE = 20.762 timestep = 4.000 fs | nsteps = 128 | pseudowork = 5.315 kT | heat = 54.000 kT | DeltaE = 59.315 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.927 kT | heat = 12.175 kT | DeltaE = 19.101 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.030 kT | heat = 25.371 kT | DeltaE = 32.401 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 18.324 kT | heat = 48.557 kT | DeltaE = 66.881 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 25.853 kT | heat = -73.818 kT | DeltaE = -47.966 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 47.126 kT | heat = -48.862 kT | DeltaE = -1.736 20.038 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.684 kT | heat = 27.351 kT | DeltaE = 30.036 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.309 kT | heat = -5.954 kT | DeltaE = -0.644 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.141 kT | heat = -11.675 kT | DeltaE = -7.534 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.168 kT | heat = 19.540 kT | DeltaE = 23.709 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.923 kT | heat = 21.950 kT | DeltaE = 24.873 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.132 kT | heat = -20.341 kT | DeltaE = -14.208 timestep = 5.000 fs | nsteps = 64 | pseudowork = 10.850 kT | heat = -9.647 kT | DeltaE = 1.203 timestep = 5.000 fs | nsteps = 128 | pseudowork = 14.121 kT | heat = 11.812 kT | DeltaE = 25.933 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.858 kT | heat = -28.146 kT | DeltaE = -11.287 timestep = 5.000 fs | nsteps = 512 | pseudowork = 28.481 kT | heat = 33.713 kT | DeltaE = 62.197 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 49.384 kT | heat = 28.567 kT | DeltaE = 77.955 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 87.141 kT | heat = 19.262 kT | DeltaE = 106.404 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 192.514 kT | heat = -208.443 kT | DeltaE = -15.934 20.063 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.432 kT | heat = -1.180 kT | DeltaE = 3.252 timestep = 6.000 fs | nsteps = 2 | pseudowork = 9.711 kT | heat = 19.113 kT | DeltaE = 28.824 timestep = 6.000 fs | nsteps = 4 | pseudowork = 11.037 kT | heat = 61.421 kT | DeltaE = 72.458 timestep = 6.000 fs | nsteps = 8 | pseudowork = 16.609 kT | heat = 45.372 kT | DeltaE = 61.981 timestep = 6.000 fs | nsteps = 16 | pseudowork = 17.921 kT | heat = -2.991 kT | DeltaE = 14.931 timestep = 6.000 fs | nsteps = 32 | pseudowork = 19.569 kT | heat = 16.415 kT | DeltaE = 35.984 timestep = 6.000 fs | nsteps = 64 | pseudowork = 26.875 kT | heat = 94.909 kT | DeltaE = 121.783 timestep = 6.000 fs | nsteps = 128 | pseudowork = 45.888 kT | heat = -3.494 kT | DeltaE = 42.396 timestep = 6.000 fs | nsteps = 256 | pseudowork = 65.308 kT | heat = -3.317 kT | DeltaE = 61.993 timestep = 6.000 fs | nsteps = 512 | pseudowork = 100.552 kT | heat = 39.502 kT | DeltaE = 140.051 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 163.917 kT | heat = -63.431 kT | DeltaE = 100.483 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 306.108 kT | heat = -254.702 kT | DeltaE = 51.400 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 569.130 kT | heat = -503.479 kT | DeltaE = 65.644 20.070 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.402 kT | heat = 11.180 kT | DeltaE = 22.582 timestep = 7.000 fs | nsteps = 2 | pseudowork = 13.664 kT | heat = 20.707 kT | DeltaE = 34.372 timestep = 7.000 fs | nsteps = 4 | pseudowork = 20.972 kT | heat = 1.479 kT | DeltaE = 22.451 timestep = 7.000 fs | nsteps = 8 | pseudowork = 21.012 kT | heat = 17.370 kT | DeltaE = 38.382 timestep = 7.000 fs | nsteps = 16 | pseudowork = 31.148 kT | heat = 151.861 kT | DeltaE = 183.009 timestep = 7.000 fs | nsteps = 32 | pseudowork = 47.530 kT | heat = 19.687 kT | DeltaE = 67.218 timestep = 7.000 fs | nsteps = 64 | pseudowork = 50.190 kT | heat = 8.928 kT | DeltaE = 59.120 timestep = 7.000 fs | nsteps = 128 | pseudowork = 62.599 kT | heat = -22.968 kT | DeltaE = 39.632 timestep = 7.000 fs | nsteps = 256 | pseudowork = 115.179 kT | heat = -0.619 kT | DeltaE = 114.563 timestep = 7.000 fs | nsteps = 512 | pseudowork = 178.796 kT | heat = -113.955 kT | DeltaE = 64.844 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 361.292 kT | heat = -259.576 kT | DeltaE = 101.714 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 743.390 kT | heat = -717.851 kT | DeltaE = 25.536 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1452.579 kT | heat = -1388.045 kT | DeltaE = 64.536 20.062 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.133 kT | heat = -25.644 kT | DeltaE = -4.510 timestep = 8.000 fs | nsteps = 2 | pseudowork = 23.156 kT | heat = 1.511 kT | DeltaE = 24.667 timestep = 8.000 fs | nsteps = 4 | pseudowork = 27.175 kT | heat = 32.549 kT | DeltaE = 59.725 timestep = 8.000 fs | nsteps = 8 | pseudowork = 38.304 kT | heat = 19.385 kT | DeltaE = 57.689 timestep = 8.000 fs | nsteps = 16 | pseudowork = 52.715 kT | heat = 37.654 kT | DeltaE = 90.370 timestep = 8.000 fs | nsteps = 32 | pseudowork = 70.392 kT | heat = 88.215 kT | DeltaE = 158.607 timestep = 8.000 fs | nsteps = 64 | pseudowork = 118.847 kT | heat = 67.331 kT | DeltaE = 186.178 timestep = 8.000 fs | nsteps = 128 | pseudowork = 180.785 kT | heat = -64.264 kT | DeltaE = 116.522 timestep = 8.000 fs | nsteps = 256 | pseudowork = 305.064 kT | heat = -319.884 kT | DeltaE = -14.819 timestep = 8.000 fs | nsteps = 512 | pseudowork = 538.385 kT | heat = -493.886 kT | DeltaE = 44.500 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1001.082 kT | heat = -829.761 kT | DeltaE = 171.322 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2023.200 kT | heat = -1925.845 kT | DeltaE = 97.352 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4041.910 kT | heat = -3879.391 kT | DeltaE = 162.530 20.068 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 46.058 kT | heat = 2.130 kT | DeltaE = 48.188 timestep = 9.000 fs | nsteps = 2 | pseudowork = 48.950 kT | heat = 27.335 kT | DeltaE = 76.285 timestep = 9.000 fs | nsteps = 4 | pseudowork = 57.091 kT | heat = 41.262 kT | DeltaE = 98.353 timestep = 9.000 fs | nsteps = 8 | pseudowork = 66.051 kT | heat = 109.533 kT | DeltaE = 175.584 timestep = 9.000 fs | nsteps = 16 | pseudowork = 74.574 kT | heat = 119.886 kT | DeltaE = 194.460 timestep = 9.000 fs | nsteps = 32 | pseudowork = 127.562 kT | heat = 97.216 kT | DeltaE = 224.779 timestep = 9.000 fs | nsteps = 64 | pseudowork = 200.327 kT | heat = -45.321 kT | DeltaE = 155.006 timestep = 9.000 fs | nsteps = 128 | pseudowork = 373.835 kT | heat = -264.562 kT | DeltaE = 109.272 timestep = 9.000 fs | nsteps = 256 | pseudowork = 731.071 kT | heat = -622.163 kT | DeltaE = 108.909 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1421.334 kT | heat = -1231.784 kT | DeltaE = 189.550 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.952 s 240.895 s elapsed this iteration GHMC sample 95 / 1000 | accepted 9889 / 10000 (98.890 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.025 kT | heat = 6.848 kT | DeltaE = 6.823 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.037 kT | heat = -2.600 kT | DeltaE = -2.637 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.026 kT | heat = -3.397 kT | DeltaE = -3.423 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.064 kT | heat = -6.021 kT | DeltaE = -5.957 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.045 kT | heat = -9.581 kT | DeltaE = -9.626 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.065 kT | heat = 1.335 kT | DeltaE = 1.270 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.546 kT | heat = 36.124 kT | DeltaE = 36.669 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.136 kT | heat = -10.659 kT | DeltaE = -10.524 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.929 kT | heat = 2.510 kT | DeltaE = 4.440 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.139 kT | heat = -27.125 kT | DeltaE = -21.985 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.906 kT | heat = 7.681 kT | DeltaE = 16.585 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.785 kT | heat = 0.858 kT | DeltaE = 15.643 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 29.357 kT | heat = 0.235 kT | DeltaE = 29.590 20.538 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.020 kT | heat = -12.059 kT | DeltaE = -12.079 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.037 kT | heat = -1.647 kT | DeltaE = -1.685 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.046 kT | heat = -5.591 kT | DeltaE = -5.637 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.068 kT | heat = 20.949 kT | DeltaE = 20.881 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.110 kT | heat = -10.240 kT | DeltaE = -10.351 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.116 kT | heat = 31.792 kT | DeltaE = 31.909 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.520 kT | heat = 41.854 kT | DeltaE = 42.374 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.085 kT | heat = -8.469 kT | DeltaE = -7.382 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.114 kT | heat = 26.613 kT | DeltaE = 27.729 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.167 kT | heat = 33.216 kT | DeltaE = 34.387 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.408 kT | heat = 105.265 kT | DeltaE = 104.862 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.886 kT | heat = 7.413 kT | DeltaE = 9.308 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.339 kT | heat = -3.854 kT | DeltaE = -1.512 20.114 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.029 kT | heat = -6.387 kT | DeltaE = -6.416 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.008 kT | heat = -2.200 kT | DeltaE = -2.191 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.024 kT | heat = 24.006 kT | DeltaE = 24.030 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.018 kT | heat = 20.575 kT | DeltaE = 20.557 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.482 kT | heat = 4.647 kT | DeltaE = 5.129 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.186 kT | heat = 14.384 kT | DeltaE = 14.570 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.011 kT | heat = 16.907 kT | DeltaE = 16.918 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.129 kT | heat = 65.152 kT | DeltaE = 65.281 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.249 kT | heat = -11.704 kT | DeltaE = -11.455 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.544 kT | heat = -74.230 kT | DeltaE = -73.688 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.034 kT | heat = 6.476 kT | DeltaE = 5.440 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.630 kT | heat = -54.109 kT | DeltaE = -57.744 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -5.494 kT | heat = 3.846 kT | DeltaE = -1.660 20.091 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.060 kT | heat = -11.451 kT | DeltaE = -11.392 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.052 kT | heat = -0.030 kT | DeltaE = 0.022 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.089 kT | heat = -26.139 kT | DeltaE = -26.228 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.108 kT | heat = -14.325 kT | DeltaE = -14.432 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.040 kT | heat = -8.393 kT | DeltaE = -8.433 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.464 kT | heat = 27.220 kT | DeltaE = 27.685 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.106 kT | heat = 37.983 kT | DeltaE = 38.090 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.156 kT | heat = -17.170 kT | DeltaE = -17.014 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.047 kT | heat = -41.701 kT | DeltaE = -41.747 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.760 kT | heat = 41.286 kT | DeltaE = 40.526 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -4.867 kT | heat = 112.175 kT | DeltaE = 107.308 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -5.737 kT | heat = 30.438 kT | DeltaE = 24.694 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -9.889 kT | heat = 46.437 kT | DeltaE = 36.542 20.415 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.004 kT | heat = -26.309 kT | DeltaE = -26.313 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.120 kT | heat = -24.701 kT | DeltaE = -24.581 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.065 kT | heat = -7.013 kT | DeltaE = -7.078 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.085 kT | heat = -36.768 kT | DeltaE = -36.684 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.364 kT | heat = 9.841 kT | DeltaE = 10.204 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.314 kT | heat = 38.389 kT | DeltaE = 38.703 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.604 kT | heat = 64.572 kT | DeltaE = 63.968 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.159 kT | heat = -14.252 kT | DeltaE = -14.410 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.595 kT | heat = -9.919 kT | DeltaE = -11.511 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.581 kT | heat = -37.989 kT | DeltaE = -38.567 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -3.621 kT | heat = 100.869 kT | DeltaE = 97.252 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.489 kT | heat = 36.434 kT | DeltaE = 33.950 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.300 kT | heat = 16.995 kT | DeltaE = 17.302 20.038 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.095 kT | heat = 19.671 kT | DeltaE = 19.576 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.288 kT | heat = 55.553 kT | DeltaE = 55.265 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.376 kT | heat = 49.631 kT | DeltaE = 51.007 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.553 kT | heat = 42.703 kT | DeltaE = 43.256 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.745 kT | heat = 18.270 kT | DeltaE = 19.016 timestep = 3.000 fs | nsteps = 32 | pseudowork = 2.703 kT | heat = 36.280 kT | DeltaE = 38.983 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.093 kT | heat = 14.797 kT | DeltaE = 15.891 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.022 kT | heat = -6.733 kT | DeltaE = -6.710 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.316 kT | heat = 16.053 kT | DeltaE = 18.370 timestep = 3.000 fs | nsteps = 512 | pseudowork = 6.968 kT | heat = 39.054 kT | DeltaE = 46.026 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 9.395 kT | heat = 4.763 kT | DeltaE = 14.159 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 6.082 kT | heat = 2.929 kT | DeltaE = 9.009 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 2.931 kT | heat = -34.294 kT | DeltaE = -31.355 20.028 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.227 kT | heat = -3.411 kT | DeltaE = -3.184 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.184 kT | heat = -8.217 kT | DeltaE = -8.033 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.059 kT | heat = -2.867 kT | DeltaE = -2.808 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.998 kT | heat = 16.767 kT | DeltaE = 18.766 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.794 kT | heat = 62.340 kT | DeltaE = 64.135 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.170 kT | heat = 28.049 kT | DeltaE = 29.219 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.125 kT | heat = 23.603 kT | DeltaE = 27.729 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.510 kT | heat = -40.982 kT | DeltaE = -37.471 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.199 kT | heat = 67.521 kT | DeltaE = 72.719 timestep = 4.000 fs | nsteps = 512 | pseudowork = 14.061 kT | heat = 64.936 kT | DeltaE = 78.997 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 15.421 kT | heat = 42.090 kT | DeltaE = 57.512 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 25.166 kT | heat = 36.830 kT | DeltaE = 61.995 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 53.922 kT | heat = 0.185 kT | DeltaE = 54.107 20.396 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.749 kT | heat = -28.537 kT | DeltaE = -27.788 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.112 kT | heat = -7.526 kT | DeltaE = -7.415 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.771 kT | heat = 1.006 kT | DeltaE = 3.776 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.891 kT | heat = 13.007 kT | DeltaE = 14.898 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.549 kT | heat = 20.474 kT | DeltaE = 23.023 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.100 kT | heat = 7.657 kT | DeltaE = 10.757 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.341 kT | heat = -6.203 kT | DeltaE = 1.140 timestep = 5.000 fs | nsteps = 128 | pseudowork = 15.852 kT | heat = 118.390 kT | DeltaE = 134.244 timestep = 5.000 fs | nsteps = 256 | pseudowork = 14.053 kT | heat = -44.166 kT | DeltaE = -30.112 timestep = 5.000 fs | nsteps = 512 | pseudowork = 21.037 kT | heat = 53.751 kT | DeltaE = 74.787 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 43.328 kT | heat = 2.289 kT | DeltaE = 45.616 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 86.366 kT | heat = -29.527 kT | DeltaE = 56.837 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 175.888 kT | heat = -167.128 kT | DeltaE = 8.755 20.048 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.271 kT | heat = 6.788 kT | DeltaE = 8.059 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.530 kT | heat = 13.080 kT | DeltaE = 18.610 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.465 kT | heat = -31.271 kT | DeltaE = -25.807 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.482 kT | heat = 52.349 kT | DeltaE = 58.832 timestep = 6.000 fs | nsteps = 16 | pseudowork = 15.477 kT | heat = 98.563 kT | DeltaE = 114.041 timestep = 6.000 fs | nsteps = 32 | pseudowork = 15.030 kT | heat = 70.327 kT | DeltaE = 85.359 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.752 kT | heat = 65.785 kT | DeltaE = 79.539 timestep = 6.000 fs | nsteps = 128 | pseudowork = 26.197 kT | heat = 76.421 kT | DeltaE = 102.619 timestep = 6.000 fs | nsteps = 256 | pseudowork = 39.285 kT | heat = 48.877 kT | DeltaE = 88.162 timestep = 6.000 fs | nsteps = 512 | pseudowork = 64.651 kT | heat = 35.743 kT | DeltaE = 100.394 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 111.799 kT | heat = -27.217 kT | DeltaE = 84.582 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 236.746 kT | heat = -216.763 kT | DeltaE = 19.987 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 464.955 kT | heat = -390.305 kT | DeltaE = 74.656 20.030 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.841 kT | heat = -9.962 kT | DeltaE = -3.121 timestep = 7.000 fs | nsteps = 2 | pseudowork = 2.641 kT | heat = 0.979 kT | DeltaE = 3.620 timestep = 7.000 fs | nsteps = 4 | pseudowork = 9.578 kT | heat = 28.265 kT | DeltaE = 37.844 timestep = 7.000 fs | nsteps = 8 | pseudowork = 17.022 kT | heat = 30.433 kT | DeltaE = 47.456 timestep = 7.000 fs | nsteps = 16 | pseudowork = 12.386 kT | heat = 35.808 kT | DeltaE = 48.195 timestep = 7.000 fs | nsteps = 32 | pseudowork = 20.576 kT | heat = 34.946 kT | DeltaE = 55.523 timestep = 7.000 fs | nsteps = 64 | pseudowork = 36.955 kT | heat = 37.478 kT | DeltaE = 74.435 timestep = 7.000 fs | nsteps = 128 | pseudowork = 50.067 kT | heat = -19.319 kT | DeltaE = 30.749 timestep = 7.000 fs | nsteps = 256 | pseudowork = 99.200 kT | heat = 48.365 kT | DeltaE = 147.567 timestep = 7.000 fs | nsteps = 512 | pseudowork = 204.378 kT | heat = -80.115 kT | DeltaE = 124.264 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 365.110 kT | heat = -266.448 kT | DeltaE = 98.660 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 757.301 kT | heat = -539.779 kT | DeltaE = 217.520 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1515.727 kT | heat = -1418.626 kT | DeltaE = 97.097 20.437 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 14.530 kT | heat = 7.551 kT | DeltaE = 22.081 timestep = 8.000 fs | nsteps = 2 | pseudowork = 21.148 kT | heat = 17.837 kT | DeltaE = 38.985 timestep = 8.000 fs | nsteps = 4 | pseudowork = 22.532 kT | heat = 92.293 kT | DeltaE = 114.825 timestep = 8.000 fs | nsteps = 8 | pseudowork = 32.776 kT | heat = 77.732 kT | DeltaE = 110.509 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.771 kT | heat = 98.145 kT | DeltaE = 136.916 timestep = 8.000 fs | nsteps = 32 | pseudowork = 77.593 kT | heat = 89.497 kT | DeltaE = 167.091 timestep = 8.000 fs | nsteps = 64 | pseudowork = 108.309 kT | heat = 66.999 kT | DeltaE = 175.309 timestep = 8.000 fs | nsteps = 128 | pseudowork = 163.933 kT | heat = -88.496 kT | DeltaE = 75.437 timestep = 8.000 fs | nsteps = 256 | pseudowork = 289.116 kT | heat = -190.699 kT | DeltaE = 98.418 timestep = 8.000 fs | nsteps = 512 | pseudowork = 562.376 kT | heat = -456.392 kT | DeltaE = 105.985 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1047.726 kT | heat = -938.513 kT | DeltaE = 109.213 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1986.639 kT | heat = -1842.513 kT | DeltaE = 144.128 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4044.730 kT | heat = -3924.151 kT | DeltaE = 120.587 20.082 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 47.854 kT | heat = 40.028 kT | DeltaE = 87.882 timestep = 9.000 fs | nsteps = 2 | pseudowork = 34.023 kT | heat = 33.806 kT | DeltaE = 67.829 timestep = 9.000 fs | nsteps = 4 | pseudowork = 55.338 kT | heat = 51.350 kT | DeltaE = 106.689 timestep = 9.000 fs | nsteps = 8 | pseudowork = 82.956 kT | heat = 69.852 kT | DeltaE = 152.808 timestep = 9.000 fs | nsteps = 16 | pseudowork = 89.098 kT | heat = 89.742 kT | DeltaE = 178.840 timestep = 9.000 fs | nsteps = 32 | pseudowork = 135.305 kT | heat = -6.277 kT | DeltaE = 129.028 timestep = 9.000 fs | nsteps = 64 | pseudowork = 242.615 kT | heat = -67.729 kT | DeltaE = 174.886 timestep = 9.000 fs | nsteps = 128 | pseudowork = 426.465 kT | heat = -266.182 kT | DeltaE = 160.283 timestep = 9.000 fs | nsteps = 256 | pseudowork = 849.411 kT | heat = -601.473 kT | DeltaE = 247.938 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1627.898 kT | heat = -1354.527 kT | DeltaE = 273.373 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.045 s 242.960 s elapsed this iteration GHMC sample 96 / 1000 | accepted 9885 / 10000 (98.850 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.051 kT | heat = 6.603 kT | DeltaE = 6.553 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.107 kT | heat = -0.725 kT | DeltaE = -0.832 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.171 kT | heat = 9.515 kT | DeltaE = 9.345 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.302 kT | heat = -16.017 kT | DeltaE = -16.318 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.580 kT | heat = -36.500 kT | DeltaE = -37.079 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.359 kT | heat = -53.613 kT | DeltaE = -53.971 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.219 kT | heat = -47.879 kT | DeltaE = -47.661 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.036 kT | heat = -11.998 kT | DeltaE = -10.961 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.891 kT | heat = 10.283 kT | DeltaE = 12.173 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.326 kT | heat = 16.093 kT | DeltaE = 19.418 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.946 kT | heat = 40.113 kT | DeltaE = 46.056 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.348 kT | heat = 20.540 kT | DeltaE = 31.889 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 21.524 kT | heat = -19.478 kT | DeltaE = 2.044 20.087 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.050 kT | heat = -17.225 kT | DeltaE = -17.274 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.247 kT | heat = -28.511 kT | DeltaE = -28.757 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.308 kT | heat = -29.794 kT | DeltaE = -30.102 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.449 kT | heat = 0.865 kT | DeltaE = 0.416 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.638 kT | heat = 81.210 kT | DeltaE = 80.573 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.529 kT | heat = -0.893 kT | DeltaE = -1.421 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.922 kT | heat = 32.152 kT | DeltaE = 31.230 timestep = 1.000 fs | nsteps = 128 | pseudowork = -1.092 kT | heat = 12.195 kT | DeltaE = 11.102 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.040 kT | heat = 60.202 kT | DeltaE = 59.162 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.067 kT | heat = 63.964 kT | DeltaE = 63.896 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -2.598 kT | heat = 47.846 kT | DeltaE = 45.251 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.328 kT | heat = -28.750 kT | DeltaE = -30.075 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.116 kT | heat = 16.129 kT | DeltaE = 19.248 20.096 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.108 kT | heat = 3.193 kT | DeltaE = 3.085 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.153 kT | heat = -11.269 kT | DeltaE = -11.422 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.221 kT | heat = 4.491 kT | DeltaE = 4.270 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.073 kT | heat = -24.736 kT | DeltaE = -24.808 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.313 kT | heat = -8.075 kT | DeltaE = -8.388 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.248 kT | heat = -1.371 kT | DeltaE = -1.620 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.116 kT | heat = 57.999 kT | DeltaE = 58.115 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.344 kT | heat = -31.216 kT | DeltaE = -31.561 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.277 kT | heat = -81.218 kT | DeltaE = -82.494 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.905 kT | heat = -19.730 kT | DeltaE = -20.636 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -3.302 kT | heat = 17.680 kT | DeltaE = 14.378 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -4.453 kT | heat = -5.212 kT | DeltaE = -9.665 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -10.699 kT | heat = -10.020 kT | DeltaE = -20.725 20.085 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.202 kT | heat = -14.050 kT | DeltaE = -14.252 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.207 kT | heat = -32.584 kT | DeltaE = -32.790 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.114 kT | heat = -37.236 kT | DeltaE = -37.349 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.296 kT | heat = -18.489 kT | DeltaE = -18.785 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.101 kT | heat = -27.200 kT | DeltaE = -27.301 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.341 kT | heat = -24.037 kT | DeltaE = -24.378 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.637 kT | heat = 64.832 kT | DeltaE = 65.470 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.145 kT | heat = 21.503 kT | DeltaE = 21.649 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.202 kT | heat = 24.528 kT | DeltaE = 25.731 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.819 kT | heat = 90.283 kT | DeltaE = 92.103 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.779 kT | heat = 63.886 kT | DeltaE = 63.114 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.207 kT | heat = 91.000 kT | DeltaE = 92.208 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.014 kT | heat = 24.400 kT | DeltaE = 24.388 20.068 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.243 kT | heat = -33.623 kT | DeltaE = -33.865 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.359 kT | heat = -49.883 kT | DeltaE = -50.242 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.330 kT | heat = -31.934 kT | DeltaE = -32.264 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.473 kT | heat = -13.621 kT | DeltaE = -14.095 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.492 kT | heat = -11.848 kT | DeltaE = -12.339 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.587 kT | heat = 23.366 kT | DeltaE = 22.780 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.154 kT | heat = 40.407 kT | DeltaE = 40.560 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.358 kT | heat = -9.043 kT | DeltaE = -9.400 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.381 kT | heat = 79.437 kT | DeltaE = 80.819 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.102 kT | heat = 61.227 kT | DeltaE = 61.329 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.001 kT | heat = 38.547 kT | DeltaE = 39.546 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.135 kT | heat = 24.368 kT | DeltaE = 23.232 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -4.895 kT | heat = 48.988 kT | DeltaE = 44.088 20.027 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.178 kT | heat = 47.823 kT | DeltaE = 47.645 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.045 kT | heat = 22.729 kT | DeltaE = 22.684 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.502 kT | heat = 24.505 kT | DeltaE = 25.008 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.216 kT | heat = 18.734 kT | DeltaE = 18.950 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.756 kT | heat = 11.086 kT | DeltaE = 11.842 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.271 kT | heat = 83.866 kT | DeltaE = 85.137 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.770 kT | heat = -48.356 kT | DeltaE = -46.586 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.762 kT | heat = 91.825 kT | DeltaE = 93.587 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.372 kT | heat = 83.353 kT | DeltaE = 85.725 timestep = 3.000 fs | nsteps = 512 | pseudowork = 4.298 kT | heat = 90.974 kT | DeltaE = 95.273 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.176 kT | heat = -0.698 kT | DeltaE = 3.477 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.875 kT | heat = 14.968 kT | DeltaE = 20.846 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -0.419 kT | heat = 53.598 kT | DeltaE = 53.182 20.052 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.759 kT | heat = -17.571 kT | DeltaE = -18.329 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.823 kT | heat = 5.227 kT | DeltaE = 6.051 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.592 kT | heat = 12.802 kT | DeltaE = 12.210 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.433 kT | heat = -29.899 kT | DeltaE = -29.466 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.490 kT | heat = -37.771 kT | DeltaE = -37.281 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.363 kT | heat = 14.172 kT | DeltaE = 16.536 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.367 kT | heat = 19.867 kT | DeltaE = 20.235 timestep = 4.000 fs | nsteps = 128 | pseudowork = -2.028 kT | heat = 21.677 kT | DeltaE = 19.649 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.027 kT | heat = 99.900 kT | DeltaE = 100.927 timestep = 4.000 fs | nsteps = 512 | pseudowork = 0.027 kT | heat = 127.234 kT | DeltaE = 127.262 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.370 kT | heat = 13.939 kT | DeltaE = 24.308 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 19.275 kT | heat = -32.737 kT | DeltaE = -13.460 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 47.913 kT | heat = -30.660 kT | DeltaE = 17.258 20.058 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.485 kT | heat = 11.521 kT | DeltaE = 12.006 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.134 kT | heat = 36.858 kT | DeltaE = 40.992 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.981 kT | heat = 30.956 kT | DeltaE = 34.937 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.249 kT | heat = 76.872 kT | DeltaE = 81.121 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.563 kT | heat = 85.902 kT | DeltaE = 91.465 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.195 kT | heat = 70.800 kT | DeltaE = 76.995 timestep = 5.000 fs | nsteps = 64 | pseudowork = 9.259 kT | heat = 70.146 kT | DeltaE = 79.405 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.851 kT | heat = 44.035 kT | DeltaE = 54.887 timestep = 5.000 fs | nsteps = 256 | pseudowork = 14.866 kT | heat = 81.933 kT | DeltaE = 96.800 timestep = 5.000 fs | nsteps = 512 | pseudowork = 25.501 kT | heat = 42.169 kT | DeltaE = 67.668 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 46.238 kT | heat = 62.438 kT | DeltaE = 108.674 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 76.234 kT | heat = -61.566 kT | DeltaE = 14.673 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 160.545 kT | heat = -60.493 kT | DeltaE = 100.046 20.061 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.457 kT | heat = 23.046 kT | DeltaE = 23.504 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.979 kT | heat = 60.438 kT | DeltaE = 63.418 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.610 kT | heat = 10.291 kT | DeltaE = 12.902 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.964 kT | heat = 46.417 kT | DeltaE = 55.381 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.567 kT | heat = 37.531 kT | DeltaE = 47.098 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.897 kT | heat = 25.480 kT | DeltaE = 36.378 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.800 kT | heat = 16.861 kT | DeltaE = 32.661 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.219 kT | heat = 38.566 kT | DeltaE = 65.786 timestep = 6.000 fs | nsteps = 256 | pseudowork = 45.618 kT | heat = 131.844 kT | DeltaE = 177.464 timestep = 6.000 fs | nsteps = 512 | pseudowork = 75.761 kT | heat = 46.263 kT | DeltaE = 122.024 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 143.123 kT | heat = -27.813 kT | DeltaE = 115.311 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 277.773 kT | heat = -233.551 kT | DeltaE = 44.223 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 535.484 kT | heat = -457.859 kT | DeltaE = 77.626 20.125 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.639 kT | heat = 30.540 kT | DeltaE = 40.180 timestep = 7.000 fs | nsteps = 2 | pseudowork = 9.499 kT | heat = -10.663 kT | DeltaE = -1.164 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.484 kT | heat = 27.288 kT | DeltaE = 40.773 timestep = 7.000 fs | nsteps = 8 | pseudowork = 7.995 kT | heat = 29.831 kT | DeltaE = 37.827 timestep = 7.000 fs | nsteps = 16 | pseudowork = 9.777 kT | heat = 104.964 kT | DeltaE = 114.741 timestep = 7.000 fs | nsteps = 32 | pseudowork = 18.748 kT | heat = 59.204 kT | DeltaE = 77.952 timestep = 7.000 fs | nsteps = 64 | pseudowork = 24.498 kT | heat = 80.781 kT | DeltaE = 105.278 timestep = 7.000 fs | nsteps = 128 | pseudowork = 52.065 kT | heat = 90.841 kT | DeltaE = 142.906 timestep = 7.000 fs | nsteps = 256 | pseudowork = 102.551 kT | heat = 73.498 kT | DeltaE = 176.048 timestep = 7.000 fs | nsteps = 512 | pseudowork = 226.974 kT | heat = 24.583 kT | DeltaE = 251.558 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 407.599 kT | heat = -298.454 kT | DeltaE = 109.147 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 767.260 kT | heat = -713.789 kT | DeltaE = 53.476 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1483.981 kT | heat = -1365.185 kT | DeltaE = 118.804 20.122 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 26.449 kT | heat = 16.245 kT | DeltaE = 42.694 timestep = 8.000 fs | nsteps = 2 | pseudowork = 30.534 kT | heat = 66.878 kT | DeltaE = 97.412 timestep = 8.000 fs | nsteps = 4 | pseudowork = 25.721 kT | heat = 45.376 kT | DeltaE = 71.098 timestep = 8.000 fs | nsteps = 8 | pseudowork = 37.557 kT | heat = 90.948 kT | DeltaE = 128.505 timestep = 8.000 fs | nsteps = 16 | pseudowork = 37.467 kT | heat = 53.782 kT | DeltaE = 91.249 timestep = 8.000 fs | nsteps = 32 | pseudowork = 56.984 kT | heat = 58.049 kT | DeltaE = 115.033 timestep = 8.000 fs | nsteps = 64 | pseudowork = 64.543 kT | heat = -24.995 kT | DeltaE = 39.549 timestep = 8.000 fs | nsteps = 128 | pseudowork = 150.160 kT | heat = 20.576 kT | DeltaE = 170.735 timestep = 8.000 fs | nsteps = 256 | pseudowork = 274.788 kT | heat = -93.311 kT | DeltaE = 181.476 timestep = 8.000 fs | nsteps = 512 | pseudowork = 542.341 kT | heat = -388.025 kT | DeltaE = 154.314 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1015.267 kT | heat = -875.322 kT | DeltaE = 139.942 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2010.915 kT | heat = -1822.836 kT | DeltaE = 188.079 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3926.692 kT | heat = -3748.954 kT | DeltaE = 177.742 20.126 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 43.777 kT | heat = 35.739 kT | DeltaE = 79.517 timestep = 9.000 fs | nsteps = 2 | pseudowork = 32.704 kT | heat = 25.303 kT | DeltaE = 58.008 timestep = 9.000 fs | nsteps = 4 | pseudowork = 40.623 kT | heat = 84.381 kT | DeltaE = 125.005 timestep = 9.000 fs | nsteps = 8 | pseudowork = 56.448 kT | heat = 23.930 kT | DeltaE = 80.378 timestep = 9.000 fs | nsteps = 16 | pseudowork = 84.849 kT | heat = 81.309 kT | DeltaE = 166.159 timestep = 9.000 fs | nsteps = 32 | pseudowork = 144.249 kT | heat = 16.026 kT | DeltaE = 160.276 timestep = 9.000 fs | nsteps = 64 | pseudowork = 230.294 kT | heat = -100.033 kT | DeltaE = 130.262 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.021 s 241.190 s elapsed this iteration GHMC sample 97 / 1000 | accepted 9893 / 10000 (98.930 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.006 kT | heat = 14.689 kT | DeltaE = 14.683 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.025 kT | heat = 14.555 kT | DeltaE = 14.579 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.045 kT | heat = -2.173 kT | DeltaE = -2.129 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.102 kT | heat = 9.278 kT | DeltaE = 9.380 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.236 kT | heat = 18.973 kT | DeltaE = 19.208 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.423 kT | heat = 10.993 kT | DeltaE = 11.415 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.160 kT | heat = 49.055 kT | DeltaE = 49.214 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.426 kT | heat = 40.164 kT | DeltaE = 40.589 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.171 kT | heat = -67.363 kT | DeltaE = -66.195 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.955 kT | heat = 24.815 kT | DeltaE = 29.766 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 9.276 kT | heat = 43.404 kT | DeltaE = 52.677 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 16.202 kT | heat = -16.700 kT | DeltaE = -0.501 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 28.125 kT | heat = 12.483 kT | DeltaE = 40.597 20.092 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.023 kT | heat = 18.144 kT | DeltaE = 18.121 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.034 kT | heat = 14.635 kT | DeltaE = 14.601 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.046 kT | heat = -2.848 kT | DeltaE = -2.894 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.150 kT | heat = -1.164 kT | DeltaE = -1.314 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.442 kT | heat = -29.186 kT | DeltaE = -29.628 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.097 kT | heat = 13.137 kT | DeltaE = 13.040 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.478 kT | heat = 7.880 kT | DeltaE = 8.357 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.440 kT | heat = 84.242 kT | DeltaE = 84.681 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.542 kT | heat = 20.239 kT | DeltaE = 20.778 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.490 kT | heat = -13.083 kT | DeltaE = -10.594 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.318 kT | heat = -48.132 kT | DeltaE = -44.818 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 8.380 kT | heat = -2.218 kT | DeltaE = 6.155 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 10.738 kT | heat = 25.845 kT | DeltaE = 36.578 20.031 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.068 kT | heat = 5.290 kT | DeltaE = 5.221 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.101 kT | heat = -13.294 kT | DeltaE = -13.395 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.239 kT | heat = 12.438 kT | DeltaE = 12.198 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.213 kT | heat = 26.918 kT | DeltaE = 26.704 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.497 kT | heat = -1.095 kT | DeltaE = -1.593 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.398 kT | heat = 11.922 kT | DeltaE = 11.523 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.442 kT | heat = 59.257 kT | DeltaE = 58.815 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.143 kT | heat = 76.235 kT | DeltaE = 76.091 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.204 kT | heat = 0.963 kT | DeltaE = 0.759 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.668 kT | heat = 46.824 kT | DeltaE = 46.157 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.729 kT | heat = 75.806 kT | DeltaE = 74.081 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.201 kT | heat = 51.928 kT | DeltaE = 49.732 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 2.309 kT | heat = 62.495 kT | DeltaE = 64.814 20.031 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.070 kT | heat = -2.597 kT | DeltaE = -2.668 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.215 kT | heat = 5.684 kT | DeltaE = 5.469 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.390 kT | heat = 59.866 kT | DeltaE = 59.475 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.026 kT | heat = 38.511 kT | DeltaE = 38.486 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.346 kT | heat = 5.278 kT | DeltaE = 4.932 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.417 kT | heat = 25.546 kT | DeltaE = 25.128 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.130 kT | heat = 20.896 kT | DeltaE = 20.765 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.245 kT | heat = -48.243 kT | DeltaE = -48.488 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.483 kT | heat = -48.087 kT | DeltaE = -48.570 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.375 kT | heat = -5.842 kT | DeltaE = -5.468 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.536 kT | heat = -4.854 kT | DeltaE = -5.389 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.664 kT | heat = -59.651 kT | DeltaE = -61.311 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.759 kT | heat = -49.937 kT | DeltaE = -50.697 20.076 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.211 kT | heat = 2.219 kT | DeltaE = 2.007 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.319 kT | heat = 7.289 kT | DeltaE = 6.970 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.441 kT | heat = -17.252 kT | DeltaE = -17.694 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.569 kT | heat = -17.219 kT | DeltaE = -17.789 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.215 kT | heat = 26.346 kT | DeltaE = 26.130 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.508 kT | heat = 23.022 kT | DeltaE = 22.513 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.930 kT | heat = 41.770 kT | DeltaE = 40.840 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.904 kT | heat = 46.790 kT | DeltaE = 45.885 timestep = 2.500 fs | nsteps = 256 | pseudowork = 2.023 kT | heat = 41.407 kT | DeltaE = 43.429 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.747 kT | heat = -38.719 kT | DeltaE = -37.973 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 2.464 kT | heat = 91.027 kT | DeltaE = 93.487 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.091 kT | heat = -36.542 kT | DeltaE = -34.452 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.234 kT | heat = -53.905 kT | DeltaE = -51.672 20.090 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.301 kT | heat = 30.170 kT | DeltaE = 29.869 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.274 kT | heat = 38.903 kT | DeltaE = 38.629 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.154 kT | heat = 57.377 kT | DeltaE = 57.530 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.202 kT | heat = 59.137 kT | DeltaE = 59.338 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.717 kT | heat = 86.339 kT | DeltaE = 87.055 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.988 kT | heat = 62.631 kT | DeltaE = 63.619 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.502 kT | heat = -26.941 kT | DeltaE = -27.445 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.199 kT | heat = 94.506 kT | DeltaE = 94.305 timestep = 3.000 fs | nsteps = 256 | pseudowork = -1.976 kT | heat = -62.550 kT | DeltaE = -64.529 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.220 kT | heat = 16.551 kT | DeltaE = 16.329 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -2.370 kT | heat = -5.064 kT | DeltaE = -7.436 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -1.608 kT | heat = 71.410 kT | DeltaE = 69.792 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.510 kT | heat = 135.214 kT | DeltaE = 138.717 20.446 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.273 kT | heat = 26.197 kT | DeltaE = 25.924 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.074 kT | heat = 35.252 kT | DeltaE = 35.178 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.202 kT | heat = 42.210 kT | DeltaE = 44.411 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.923 kT | heat = 68.808 kT | DeltaE = 71.730 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.724 kT | heat = 14.965 kT | DeltaE = 16.687 timestep = 4.000 fs | nsteps = 32 | pseudowork = -2.274 kT | heat = 29.035 kT | DeltaE = 26.760 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.304 kT | heat = 81.928 kT | DeltaE = 83.231 timestep = 4.000 fs | nsteps = 128 | pseudowork = -0.261 kT | heat = 59.128 kT | DeltaE = 58.864 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.872 kT | heat = 78.242 kT | DeltaE = 81.113 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.710 kT | heat = 85.695 kT | DeltaE = 91.404 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 11.846 kT | heat = 33.874 kT | DeltaE = 45.715 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 14.271 kT | heat = -69.650 kT | DeltaE = -55.381 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 43.737 kT | heat = -43.824 kT | DeltaE = -0.094 20.167 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.144 kT | heat = 9.795 kT | DeltaE = 9.650 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.571 kT | heat = 33.522 kT | DeltaE = 32.951 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.126 kT | heat = 37.171 kT | DeltaE = 40.296 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.850 kT | heat = 2.287 kT | DeltaE = 8.137 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.110 kT | heat = 45.086 kT | DeltaE = 48.195 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.441 kT | heat = 14.710 kT | DeltaE = 21.150 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.343 kT | heat = 92.700 kT | DeltaE = 101.042 timestep = 5.000 fs | nsteps = 128 | pseudowork = 12.538 kT | heat = 80.563 kT | DeltaE = 93.099 timestep = 5.000 fs | nsteps = 256 | pseudowork = 11.382 kT | heat = 8.118 kT | DeltaE = 19.499 timestep = 5.000 fs | nsteps = 512 | pseudowork = 20.745 kT | heat = 17.689 kT | DeltaE = 38.435 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 42.158 kT | heat = 31.230 kT | DeltaE = 73.391 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 78.924 kT | heat = -34.633 kT | DeltaE = 44.296 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 169.810 kT | heat = -150.721 kT | DeltaE = 19.094 20.081 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.253 kT | heat = 38.232 kT | DeltaE = 40.484 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.235 kT | heat = 64.218 kT | DeltaE = 68.453 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.986 kT | heat = 102.262 kT | DeltaE = 109.247 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.253 kT | heat = 60.480 kT | DeltaE = 66.733 timestep = 6.000 fs | nsteps = 16 | pseudowork = 2.488 kT | heat = 8.638 kT | DeltaE = 11.126 timestep = 6.000 fs | nsteps = 32 | pseudowork = 2.478 kT | heat = 49.497 kT | DeltaE = 51.974 timestep = 6.000 fs | nsteps = 64 | pseudowork = 5.811 kT | heat = -5.030 kT | DeltaE = 0.780 timestep = 6.000 fs | nsteps = 128 | pseudowork = 13.895 kT | heat = 112.540 kT | DeltaE = 126.435 timestep = 6.000 fs | nsteps = 256 | pseudowork = 39.312 kT | heat = 37.474 kT | DeltaE = 76.784 timestep = 6.000 fs | nsteps = 512 | pseudowork = 74.885 kT | heat = -1.589 kT | DeltaE = 73.297 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 140.308 kT | heat = -52.240 kT | DeltaE = 88.067 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 293.891 kT | heat = -251.037 kT | DeltaE = 42.857 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 582.817 kT | heat = -519.561 kT | DeltaE = 63.255 20.449 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 1.123 kT | heat = 2.363 kT | DeltaE = 3.484 timestep = 7.000 fs | nsteps = 2 | pseudowork = 3.907 kT | heat = -11.497 kT | DeltaE = -7.590 timestep = 7.000 fs | nsteps = 4 | pseudowork = 4.480 kT | heat = 45.880 kT | DeltaE = 50.359 timestep = 7.000 fs | nsteps = 8 | pseudowork = 9.527 kT | heat = 50.116 kT | DeltaE = 59.643 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.288 kT | heat = 60.169 kT | DeltaE = 75.457 timestep = 7.000 fs | nsteps = 32 | pseudowork = 30.917 kT | heat = 66.580 kT | DeltaE = 97.496 timestep = 7.000 fs | nsteps = 64 | pseudowork = 41.651 kT | heat = 127.437 kT | DeltaE = 169.087 timestep = 7.000 fs | nsteps = 128 | pseudowork = 63.860 kT | heat = -3.721 kT | DeltaE = 60.139 timestep = 7.000 fs | nsteps = 256 | pseudowork = 97.304 kT | heat = -61.863 kT | DeltaE = 35.440 timestep = 7.000 fs | nsteps = 512 | pseudowork = 195.385 kT | heat = -81.536 kT | DeltaE = 113.847 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 345.580 kT | heat = -303.204 kT | DeltaE = 42.374 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 757.299 kT | heat = -651.398 kT | DeltaE = 105.902 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1496.523 kT | heat = -1463.189 kT | DeltaE = 33.335 20.076 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 12.681 kT | heat = -10.525 kT | DeltaE = 2.156 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.535 kT | heat = 18.226 kT | DeltaE = 38.759 timestep = 8.000 fs | nsteps = 4 | pseudowork = 29.225 kT | heat = 143.049 kT | DeltaE = 172.274 timestep = 8.000 fs | nsteps = 8 | pseudowork = 32.772 kT | heat = 124.918 kT | DeltaE = 157.689 timestep = 8.000 fs | nsteps = 16 | pseudowork = 53.110 kT | heat = 74.530 kT | DeltaE = 127.640 timestep = 8.000 fs | nsteps = 32 | pseudowork = 73.786 kT | heat = 66.364 kT | DeltaE = 140.149 timestep = 8.000 fs | nsteps = 64 | pseudowork = 92.383 kT | heat = 54.054 kT | DeltaE = 146.437 timestep = 8.000 fs | nsteps = 128 | pseudowork = 164.459 kT | heat = -0.406 kT | DeltaE = 164.053 timestep = 8.000 fs | nsteps = 256 | pseudowork = 287.587 kT | heat = -135.579 kT | DeltaE = 152.009 timestep = 8.000 fs | nsteps = 512 | pseudowork = 534.824 kT | heat = -320.086 kT | DeltaE = 214.739 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1002.695 kT | heat = -882.778 kT | DeltaE = 119.919 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2048.904 kT | heat = -1940.376 kT | DeltaE = 108.531 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4015.015 kT | heat = -3824.431 kT | DeltaE = 190.579 20.078 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 37.515 kT | heat = 10.231 kT | DeltaE = 47.745 timestep = 9.000 fs | nsteps = 2 | pseudowork = 44.484 kT | heat = 34.476 kT | DeltaE = 78.960 timestep = 9.000 fs | nsteps = 4 | pseudowork = 44.162 kT | heat = 3.324 kT | DeltaE = 47.485 timestep = 9.000 fs | nsteps = 8 | pseudowork = 73.101 kT | heat = 73.581 kT | DeltaE = 146.681 timestep = 9.000 fs | nsteps = 16 | pseudowork = 84.142 kT | heat = 55.332 kT | DeltaE = 139.473 timestep = 9.000 fs | nsteps = 32 | pseudowork = 128.116 kT | heat = 35.149 kT | DeltaE = 163.264 timestep = 9.000 fs | nsteps = 64 | pseudowork = 201.570 kT | heat = -71.081 kT | DeltaE = 130.488 timestep = 9.000 fs | nsteps = 128 | pseudowork = 372.093 kT | heat = -200.014 kT | DeltaE = 172.079 timestep = 9.000 fs | nsteps = 256 | pseudowork = 771.468 kT | heat = -606.654 kT | DeltaE = 164.813 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.362 s 242.240 s elapsed this iteration GHMC sample 98 / 1000 | accepted 9894 / 10000 (98.940 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.010 kT | heat = 5.374 kT | DeltaE = 5.383 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.009 kT | heat = 14.570 kT | DeltaE = 14.578 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.026 kT | heat = 5.558 kT | DeltaE = 5.530 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.087 kT | heat = -2.531 kT | DeltaE = -2.618 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.178 kT | heat = 12.691 kT | DeltaE = 12.512 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.122 kT | heat = 13.587 kT | DeltaE = 13.465 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.896 kT | heat = -24.358 kT | DeltaE = -25.255 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.551 kT | heat = -82.451 kT | DeltaE = -83.004 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.448 kT | heat = -91.136 kT | DeltaE = -90.691 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.840 kT | heat = -56.413 kT | DeltaE = -53.572 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.610 kT | heat = -28.001 kT | DeltaE = -24.393 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.708 kT | heat = -80.840 kT | DeltaE = -71.130 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 23.372 kT | heat = 3.935 kT | DeltaE = 27.313 20.085 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.020 kT | heat = -5.011 kT | DeltaE = -5.031 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.015 kT | heat = -6.404 kT | DeltaE = -6.419 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.048 kT | heat = 1.691 kT | DeltaE = 1.643 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.061 kT | heat = -21.315 kT | DeltaE = -21.377 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.042 kT | heat = -32.436 kT | DeltaE = -32.395 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.416 kT | heat = -80.598 kT | DeltaE = -81.015 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.488 kT | heat = -64.879 kT | DeltaE = -64.391 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.250 kT | heat = -55.129 kT | DeltaE = -54.880 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.938 kT | heat = -104.290 kT | DeltaE = -103.355 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.133 kT | heat = -109.105 kT | DeltaE = -108.975 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.027 kT | heat = -48.952 kT | DeltaE = -48.933 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.273 kT | heat = 19.365 kT | DeltaE = 19.630 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 0.398 kT | heat = -3.773 kT | DeltaE = -3.381 20.133 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.024 kT | heat = -17.198 kT | DeltaE = -17.222 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.074 kT | heat = -11.597 kT | DeltaE = -11.671 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.240 kT | heat = -15.643 kT | DeltaE = -15.884 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.199 kT | heat = -31.801 kT | DeltaE = -32.000 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.163 kT | heat = -6.793 kT | DeltaE = -6.956 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.386 kT | heat = -20.291 kT | DeltaE = -20.678 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.175 kT | heat = -73.548 kT | DeltaE = -73.722 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.430 kT | heat = -71.898 kT | DeltaE = -72.328 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.271 kT | heat = -36.650 kT | DeltaE = -36.920 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.888 kT | heat = 20.316 kT | DeltaE = 19.431 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.847 kT | heat = -2.941 kT | DeltaE = -4.784 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.344 kT | heat = -14.634 kT | DeltaE = -17.969 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.619 kT | heat = -114.752 kT | DeltaE = -117.362 20.073 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.060 kT | heat = -14.445 kT | DeltaE = -14.506 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.113 kT | heat = -45.871 kT | DeltaE = -45.983 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.273 kT | heat = -72.893 kT | DeltaE = -73.166 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.026 kT | heat = -38.232 kT | DeltaE = -38.258 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.027 kT | heat = -28.384 kT | DeltaE = -28.412 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.663 kT | heat = -75.498 kT | DeltaE = -76.162 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.031 kT | heat = -16.873 kT | DeltaE = -16.905 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.309 kT | heat = -33.942 kT | DeltaE = -33.634 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.190 kT | heat = 4.994 kT | DeltaE = 4.805 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.407 kT | heat = 18.819 kT | DeltaE = 16.413 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.479 kT | heat = 9.013 kT | DeltaE = 5.536 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -6.302 kT | heat = 35.280 kT | DeltaE = 28.982 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.439 kT | heat = -13.836 kT | DeltaE = -18.274 20.088 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.040 kT | heat = -4.191 kT | DeltaE = -4.231 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.157 kT | heat = -54.271 kT | DeltaE = -54.428 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.393 kT | heat = -36.754 kT | DeltaE = -37.147 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.386 kT | heat = -16.244 kT | DeltaE = -15.858 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.506 kT | heat = -42.422 kT | DeltaE = -42.927 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.639 kT | heat = -38.888 kT | DeltaE = -39.527 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.174 kT | heat = -71.438 kT | DeltaE = -72.612 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.921 kT | heat = -35.798 kT | DeltaE = -36.718 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.402 kT | heat = -27.880 kT | DeltaE = -29.283 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.385 kT | heat = -28.069 kT | DeltaE = -29.455 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.525 kT | heat = -8.442 kT | DeltaE = -8.970 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -3.009 kT | heat = -7.601 kT | DeltaE = -10.609 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -4.013 kT | heat = -78.866 kT | DeltaE = -82.878 20.087 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.092 kT | heat = -2.470 kT | DeltaE = -2.379 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.188 kT | heat = 32.494 kT | DeltaE = 32.305 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.265 kT | heat = -22.205 kT | DeltaE = -22.470 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.266 kT | heat = 31.281 kT | DeltaE = 31.546 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.538 kT | heat = 7.841 kT | DeltaE = 8.378 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.625 kT | heat = 12.600 kT | DeltaE = 11.974 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.999 kT | heat = 33.977 kT | DeltaE = 32.978 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.568 kT | heat = -88.082 kT | DeltaE = -88.649 timestep = 3.000 fs | nsteps = 256 | pseudowork = -3.136 kT | heat = -72.181 kT | DeltaE = -75.316 timestep = 3.000 fs | nsteps = 512 | pseudowork = -4.291 kT | heat = 18.518 kT | DeltaE = 14.226 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -6.167 kT | heat = -58.817 kT | DeltaE = -64.987 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -10.081 kT | heat = -42.914 kT | DeltaE = -53.002 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -0.700 kT | heat = -96.566 kT | DeltaE = -97.264 20.096 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.174 kT | heat = -24.096 kT | DeltaE = -24.270 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.758 kT | heat = -14.956 kT | DeltaE = -15.714 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.170 kT | heat = -19.906 kT | DeltaE = -19.736 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.477 kT | heat = -47.253 kT | DeltaE = -46.776 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.040 kT | heat = -3.123 kT | DeltaE = -1.084 timestep = 4.000 fs | nsteps = 32 | pseudowork = -2.537 kT | heat = -52.706 kT | DeltaE = -55.244 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.383 kT | heat = -38.480 kT | DeltaE = -38.098 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.178 kT | heat = -50.041 kT | DeltaE = -48.862 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.545 kT | heat = -28.899 kT | DeltaE = -24.355 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.058 kT | heat = 14.003 kT | DeltaE = 25.061 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 17.041 kT | heat = -57.305 kT | DeltaE = -40.266 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 38.177 kT | heat = -98.333 kT | DeltaE = -60.157 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 67.146 kT | heat = -95.684 kT | DeltaE = -28.541 20.089 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.098 kT | heat = 26.482 kT | DeltaE = 26.383 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.667 kT | heat = 29.216 kT | DeltaE = 31.883 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.370 kT | heat = 20.613 kT | DeltaE = 23.983 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.424 kT | heat = 43.547 kT | DeltaE = 45.971 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.730 kT | heat = -24.509 kT | DeltaE = -22.780 timestep = 5.000 fs | nsteps = 32 | pseudowork = -0.839 kT | heat = -40.184 kT | DeltaE = -41.023 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.822 kT | heat = 32.407 kT | DeltaE = 39.229 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.649 kT | heat = 51.853 kT | DeltaE = 60.502 timestep = 5.000 fs | nsteps = 256 | pseudowork = 10.783 kT | heat = -36.776 kT | DeltaE = -25.992 timestep = 5.000 fs | nsteps = 512 | pseudowork = 24.587 kT | heat = 2.036 kT | DeltaE = 26.625 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 55.806 kT | heat = -40.787 kT | DeltaE = 15.022 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 85.951 kT | heat = -51.207 kT | DeltaE = 34.747 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 176.466 kT | heat = -236.201 kT | DeltaE = -59.731 20.084 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.066 kT | heat = 16.144 kT | DeltaE = 18.211 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.474 kT | heat = -26.943 kT | DeltaE = -22.469 timestep = 6.000 fs | nsteps = 4 | pseudowork = 10.237 kT | heat = 6.753 kT | DeltaE = 16.990 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.991 kT | heat = -22.070 kT | DeltaE = -15.080 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.553 kT | heat = 11.555 kT | DeltaE = 22.109 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.044 kT | heat = -39.994 kT | DeltaE = -32.949 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.824 kT | heat = 61.490 kT | DeltaE = 75.314 timestep = 6.000 fs | nsteps = 128 | pseudowork = 33.096 kT | heat = 3.271 kT | DeltaE = 36.366 timestep = 6.000 fs | nsteps = 256 | pseudowork = 48.937 kT | heat = 33.144 kT | DeltaE = 82.081 timestep = 6.000 fs | nsteps = 512 | pseudowork = 84.677 kT | heat = -9.296 kT | DeltaE = 75.381 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 142.460 kT | heat = -103.843 kT | DeltaE = 38.618 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 285.972 kT | heat = -255.834 kT | DeltaE = 30.140 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 572.631 kT | heat = -507.196 kT | DeltaE = 65.436 20.076 s timestep = 7.000 fs | nsteps = 1 | pseudowork = -0.393 kT | heat = -7.125 kT | DeltaE = -7.518 timestep = 7.000 fs | nsteps = 2 | pseudowork = 10.928 kT | heat = -14.167 kT | DeltaE = -3.240 timestep = 7.000 fs | nsteps = 4 | pseudowork = 0.805 kT | heat = -19.278 kT | DeltaE = -18.473 timestep = 7.000 fs | nsteps = 8 | pseudowork = 18.070 kT | heat = 24.843 kT | DeltaE = 42.914 timestep = 7.000 fs | nsteps = 16 | pseudowork = 21.690 kT | heat = -11.215 kT | DeltaE = 10.475 timestep = 7.000 fs | nsteps = 32 | pseudowork = 28.920 kT | heat = -10.318 kT | DeltaE = 18.601 timestep = 7.000 fs | nsteps = 64 | pseudowork = 34.261 kT | heat = -36.844 kT | DeltaE = -2.583 timestep = 7.000 fs | nsteps = 128 | pseudowork = 54.254 kT | heat = 17.984 kT | DeltaE = 72.238 timestep = 7.000 fs | nsteps = 256 | pseudowork = 81.376 kT | heat = -63.242 kT | DeltaE = 18.132 timestep = 7.000 fs | nsteps = 512 | pseudowork = 193.358 kT | heat = -175.407 kT | DeltaE = 17.948 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 379.691 kT | heat = -349.549 kT | DeltaE = 30.143 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 785.490 kT | heat = -704.762 kT | DeltaE = 80.728 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1562.414 kT | heat = -1564.507 kT | DeltaE = -2.081 20.085 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 10.900 kT | heat = -21.612 kT | DeltaE = -10.712 timestep = 8.000 fs | nsteps = 2 | pseudowork = 22.794 kT | heat = 40.066 kT | DeltaE = 62.859 timestep = 8.000 fs | nsteps = 4 | pseudowork = 22.142 kT | heat = 15.780 kT | DeltaE = 37.922 timestep = 8.000 fs | nsteps = 8 | pseudowork = 23.286 kT | heat = 72.116 kT | DeltaE = 95.402 timestep = 8.000 fs | nsteps = 16 | pseudowork = 27.606 kT | heat = 24.053 kT | DeltaE = 51.659 timestep = 8.000 fs | nsteps = 32 | pseudowork = 49.940 kT | heat = 20.891 kT | DeltaE = 70.830 timestep = 8.000 fs | nsteps = 64 | pseudowork = 73.668 kT | heat = -91.691 kT | DeltaE = -18.024 timestep = 8.000 fs | nsteps = 128 | pseudowork = 155.207 kT | heat = -129.841 kT | DeltaE = 25.365 timestep = 8.000 fs | nsteps = 256 | pseudowork = 274.823 kT | heat = -121.998 kT | DeltaE = 152.824 timestep = 8.000 fs | nsteps = 512 | pseudowork = 519.141 kT | heat = -400.934 kT | DeltaE = 118.204 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1024.747 kT | heat = -902.114 kT | DeltaE = 122.629 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2014.802 kT | heat = -1925.279 kT | DeltaE = 89.520 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3999.763 kT | heat = -3901.611 kT | DeltaE = 98.156 20.076 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 25.775 kT | heat = -44.619 kT | DeltaE = -18.844 timestep = 9.000 fs | nsteps = 2 | pseudowork = 29.802 kT | heat = 29.459 kT | DeltaE = 59.262 timestep = 9.000 fs | nsteps = 4 | pseudowork = 39.374 kT | heat = 65.811 kT | DeltaE = 105.185 timestep = 9.000 fs | nsteps = 8 | pseudowork = 66.936 kT | heat = 46.964 kT | DeltaE = 113.901 timestep = 9.000 fs | nsteps = 16 | pseudowork = 85.454 kT | heat = 7.616 kT | DeltaE = 93.071 timestep = 9.000 fs | nsteps = 32 | pseudowork = 136.198 kT | heat = -46.749 kT | DeltaE = 89.449 timestep = 9.000 fs | nsteps = 64 | pseudowork = 198.562 kT | heat = -100.261 kT | DeltaE = 98.301 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.910 s 241.129 s elapsed this iteration GHMC sample 99 / 1000 | accepted 9887 / 10000 (98.870 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.031 kT | heat = -4.294 kT | DeltaE = -4.263 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.051 kT | heat = -19.692 kT | DeltaE = -19.641 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.085 kT | heat = -5.754 kT | DeltaE = -5.669 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.110 kT | heat = -11.441 kT | DeltaE = -11.332 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.042 kT | heat = -4.986 kT | DeltaE = -4.944 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.387 kT | heat = 23.717 kT | DeltaE = 23.328 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.864 kT | heat = 68.187 kT | DeltaE = 67.323 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.938 kT | heat = 119.822 kT | DeltaE = 118.884 timestep = 0.500 fs | nsteps = 256 | pseudowork = -2.857 kT | heat = 48.179 kT | DeltaE = 45.321 timestep = 0.500 fs | nsteps = 512 | pseudowork = -0.977 kT | heat = 24.871 kT | DeltaE = 23.895 timestep = 0.500 fs | nsteps = 1024 | pseudowork = -0.180 kT | heat = 64.984 kT | DeltaE = 64.805 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 3.069 kT | heat = -51.019 kT | DeltaE = -47.945 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 10.097 kT | heat = 7.614 kT | DeltaE = 17.716 20.047 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.059 kT | heat = 19.745 kT | DeltaE = 19.804 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.116 kT | heat = 9.447 kT | DeltaE = 9.562 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.196 kT | heat = -7.399 kT | DeltaE = -7.203 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.323 kT | heat = 50.064 kT | DeltaE = 50.386 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.070 kT | heat = 60.481 kT | DeltaE = 60.411 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.133 kT | heat = 59.405 kT | DeltaE = 59.271 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.397 kT | heat = 53.011 kT | DeltaE = 52.613 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.071 kT | heat = 49.949 kT | DeltaE = 50.019 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.554 kT | heat = -6.550 kT | DeltaE = -7.104 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.057 kT | heat = 18.299 kT | DeltaE = 18.242 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.019 kT | heat = 55.185 kT | DeltaE = 55.167 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.691 kT | heat = 113.651 kT | DeltaE = 116.340 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.862 kT | heat = 125.656 kT | DeltaE = 131.514 20.462 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.132 kT | heat = 11.938 kT | DeltaE = 12.069 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.269 kT | heat = 15.578 kT | DeltaE = 15.846 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.420 kT | heat = 27.726 kT | DeltaE = 28.145 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.137 kT | heat = 20.013 kT | DeltaE = 20.149 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.037 kT | heat = -5.131 kT | DeltaE = -5.094 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.858 kT | heat = 13.756 kT | DeltaE = 12.898 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.551 kT | heat = 35.171 kT | DeltaE = 34.620 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.497 kT | heat = -16.385 kT | DeltaE = -16.882 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.518 kT | heat = 97.050 kT | DeltaE = 96.531 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.251 kT | heat = 77.546 kT | DeltaE = 77.796 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.079 kT | heat = 53.125 kT | DeltaE = 54.203 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.288 kT | heat = 63.220 kT | DeltaE = 63.509 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.516 kT | heat = 62.504 kT | DeltaE = 63.018 20.144 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.270 kT | heat = -7.550 kT | DeltaE = -7.280 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.487 kT | heat = -9.382 kT | DeltaE = -8.895 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.540 kT | heat = -7.100 kT | DeltaE = -6.560 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.025 kT | heat = 25.823 kT | DeltaE = 25.798 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.407 kT | heat = 56.306 kT | DeltaE = 56.713 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.355 kT | heat = 21.136 kT | DeltaE = 21.491 timestep = 2.000 fs | nsteps = 64 | pseudowork = 1.329 kT | heat = 108.072 kT | DeltaE = 109.401 timestep = 2.000 fs | nsteps = 128 | pseudowork = 1.218 kT | heat = -26.670 kT | DeltaE = -25.453 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.589 kT | heat = -47.441 kT | DeltaE = -45.853 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.013 kT | heat = 0.576 kT | DeltaE = 1.585 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.855 kT | heat = 68.638 kT | DeltaE = 67.780 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.401 kT | heat = 86.229 kT | DeltaE = 82.832 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.513 kT | heat = 133.604 kT | DeltaE = 131.088 20.103 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.524 kT | heat = 13.035 kT | DeltaE = 13.559 timestep = 2.500 fs | nsteps = 2 | pseudowork = 1.083 kT | heat = 17.205 kT | DeltaE = 18.288 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.961 kT | heat = 43.806 kT | DeltaE = 44.767 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.137 kT | heat = 25.405 kT | DeltaE = 25.543 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.155 kT | heat = 32.939 kT | DeltaE = 32.783 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.378 kT | heat = -13.217 kT | DeltaE = -13.595 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.952 kT | heat = 51.390 kT | DeltaE = 52.343 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.037 kT | heat = 66.937 kT | DeltaE = 66.902 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.306 kT | heat = 45.317 kT | DeltaE = 45.624 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.177 kT | heat = 80.245 kT | DeltaE = 80.421 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.467 kT | heat = 98.196 kT | DeltaE = 98.665 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.481 kT | heat = 75.748 kT | DeltaE = 73.271 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 3.020 kT | heat = 87.075 kT | DeltaE = 90.099 20.459 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.757 kT | heat = 0.869 kT | DeltaE = 1.625 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.531 kT | heat = -10.049 kT | DeltaE = -8.519 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.707 kT | heat = 11.649 kT | DeltaE = 12.357 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.975 kT | heat = 43.123 kT | DeltaE = 44.098 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.587 kT | heat = 55.470 kT | DeltaE = 57.057 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.009 kT | heat = 58.860 kT | DeltaE = 59.869 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.486 kT | heat = 17.368 kT | DeltaE = 17.854 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.712 kT | heat = 36.113 kT | DeltaE = 38.824 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.273 kT | heat = 70.054 kT | DeltaE = 73.325 timestep = 3.000 fs | nsteps = 512 | pseudowork = 6.922 kT | heat = 47.549 kT | DeltaE = 54.469 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 5.338 kT | heat = 90.482 kT | DeltaE = 95.817 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.325 kT | heat = 29.084 kT | DeltaE = 36.406 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 4.534 kT | heat = 82.767 kT | DeltaE = 87.297 20.104 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 2.053 kT | heat = -5.504 kT | DeltaE = -3.452 timestep = 4.000 fs | nsteps = 2 | pseudowork = 3.065 kT | heat = 23.327 kT | DeltaE = 26.392 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.656 kT | heat = 26.885 kT | DeltaE = 29.542 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.850 kT | heat = -1.377 kT | DeltaE = 0.473 timestep = 4.000 fs | nsteps = 16 | pseudowork = 3.328 kT | heat = 66.622 kT | DeltaE = 69.950 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.229 kT | heat = 96.384 kT | DeltaE = 99.612 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.501 kT | heat = 59.955 kT | DeltaE = 63.457 timestep = 4.000 fs | nsteps = 128 | pseudowork = 6.312 kT | heat = 67.457 kT | DeltaE = 73.770 timestep = 4.000 fs | nsteps = 256 | pseudowork = 8.794 kT | heat = 115.170 kT | DeltaE = 123.965 timestep = 4.000 fs | nsteps = 512 | pseudowork = 12.274 kT | heat = 132.930 kT | DeltaE = 145.203 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.453 kT | heat = 182.042 kT | DeltaE = 194.495 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 14.189 kT | heat = 91.039 kT | DeltaE = 105.228 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 34.646 kT | heat = 59.619 kT | DeltaE = 94.269 20.109 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 4.591 kT | heat = -2.654 kT | DeltaE = 1.937 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.855 kT | heat = 39.684 kT | DeltaE = 44.539 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.531 kT | heat = 81.461 kT | DeltaE = 84.993 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.752 kT | heat = 80.782 kT | DeltaE = 85.533 timestep = 5.000 fs | nsteps = 16 | pseudowork = 8.297 kT | heat = 122.028 kT | DeltaE = 130.326 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.947 kT | heat = 41.928 kT | DeltaE = 47.875 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.628 kT | heat = 79.111 kT | DeltaE = 84.739 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.008 kT | heat = 81.851 kT | DeltaE = 91.860 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.818 kT | heat = 90.909 kT | DeltaE = 104.728 timestep = 5.000 fs | nsteps = 512 | pseudowork = 26.457 kT | heat = 20.493 kT | DeltaE = 46.951 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 38.614 kT | heat = 32.953 kT | DeltaE = 71.567 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 84.621 kT | heat = 4.020 kT | DeltaE = 88.644 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 156.319 kT | heat = -50.873 kT | DeltaE = 105.448 20.475 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 7.927 kT | heat = -14.825 kT | DeltaE = -6.898 timestep = 6.000 fs | nsteps = 2 | pseudowork = 9.227 kT | heat = 51.108 kT | DeltaE = 60.335 timestep = 6.000 fs | nsteps = 4 | pseudowork = 8.219 kT | heat = 73.619 kT | DeltaE = 81.838 timestep = 6.000 fs | nsteps = 8 | pseudowork = 12.356 kT | heat = 119.445 kT | DeltaE = 131.801 timestep = 6.000 fs | nsteps = 16 | pseudowork = 17.757 kT | heat = 160.282 kT | DeltaE = 178.040 timestep = 6.000 fs | nsteps = 32 | pseudowork = 12.936 kT | heat = 123.666 kT | DeltaE = 136.603 timestep = 6.000 fs | nsteps = 64 | pseudowork = 22.206 kT | heat = 120.002 kT | DeltaE = 142.209 timestep = 6.000 fs | nsteps = 128 | pseudowork = 29.833 kT | heat = 110.429 kT | DeltaE = 140.261 timestep = 6.000 fs | nsteps = 256 | pseudowork = 42.671 kT | heat = 12.889 kT | DeltaE = 55.562 timestep = 6.000 fs | nsteps = 512 | pseudowork = 85.067 kT | heat = 42.421 kT | DeltaE = 127.488 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 152.294 kT | heat = -21.722 kT | DeltaE = 130.577 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 271.008 kT | heat = -97.706 kT | DeltaE = 173.307 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 533.026 kT | heat = -407.580 kT | DeltaE = 125.449 20.095 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 14.497 kT | heat = 51.748 kT | DeltaE = 66.245 timestep = 7.000 fs | nsteps = 2 | pseudowork = 9.723 kT | heat = 4.931 kT | DeltaE = 14.654 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.588 kT | heat = 49.561 kT | DeltaE = 63.149 timestep = 7.000 fs | nsteps = 8 | pseudowork = 25.318 kT | heat = 72.612 kT | DeltaE = 97.930 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.916 kT | heat = 52.966 kT | DeltaE = 68.882 timestep = 7.000 fs | nsteps = 32 | pseudowork = 29.743 kT | heat = 57.919 kT | DeltaE = 87.662 timestep = 7.000 fs | nsteps = 64 | pseudowork = 40.352 kT | heat = 119.467 kT | DeltaE = 159.820 timestep = 7.000 fs | nsteps = 128 | pseudowork = 60.364 kT | heat = 142.128 kT | DeltaE = 202.494 timestep = 7.000 fs | nsteps = 256 | pseudowork = 105.620 kT | heat = 57.550 kT | DeltaE = 163.173 timestep = 7.000 fs | nsteps = 512 | pseudowork = 192.102 kT | heat = -31.223 kT | DeltaE = 160.881 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 392.852 kT | heat = -265.927 kT | DeltaE = 126.924 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 789.558 kT | heat = -637.061 kT | DeltaE = 152.492 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1480.658 kT | heat = -1278.671 kT | DeltaE = 201.986 20.117 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 29.668 kT | heat = 78.553 kT | DeltaE = 108.222 timestep = 8.000 fs | nsteps = 2 | pseudowork = 22.553 kT | heat = 75.439 kT | DeltaE = 97.992 timestep = 8.000 fs | nsteps = 4 | pseudowork = 21.750 kT | heat = 51.114 kT | DeltaE = 72.864 timestep = 8.000 fs | nsteps = 8 | pseudowork = 39.869 kT | heat = 135.072 kT | DeltaE = 174.942 timestep = 8.000 fs | nsteps = 16 | pseudowork = 52.463 kT | heat = 89.947 kT | DeltaE = 142.410 timestep = 8.000 fs | nsteps = 32 | pseudowork = 58.499 kT | heat = 30.152 kT | DeltaE = 88.649 timestep = 8.000 fs | nsteps = 64 | pseudowork = 76.702 kT | heat = 89.871 kT | DeltaE = 166.573 timestep = 8.000 fs | nsteps = 128 | pseudowork = 157.902 kT | heat = 43.362 kT | DeltaE = 201.264 timestep = 8.000 fs | nsteps = 256 | pseudowork = 272.002 kT | heat = -74.544 kT | DeltaE = 197.458 timestep = 8.000 fs | nsteps = 512 | pseudowork = 495.546 kT | heat = -306.132 kT | DeltaE = 189.416 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 921.755 kT | heat = -689.765 kT | DeltaE = 231.989 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1887.554 kT | heat = -1706.117 kT | DeltaE = 181.436 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3914.156 kT | heat = -3767.924 kT | DeltaE = 146.230 20.485 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 62.662 kT | heat = 25.706 kT | DeltaE = 88.368 timestep = 9.000 fs | nsteps = 2 | pseudowork = 51.482 kT | heat = 69.254 kT | DeltaE = 120.736 timestep = 9.000 fs | nsteps = 4 | pseudowork = 81.830 kT | heat = 111.664 kT | DeltaE = 193.494 timestep = 9.000 fs | nsteps = 8 | pseudowork = 80.989 kT | heat = 57.262 kT | DeltaE = 138.251 timestep = 9.000 fs | nsteps = 16 | pseudowork = 105.476 kT | heat = 47.251 kT | DeltaE = 152.727 timestep = 9.000 fs | nsteps = 32 | pseudowork = 179.121 kT | heat = -30.894 kT | DeltaE = 148.227 timestep = 9.000 fs | nsteps = 64 | pseudowork = 247.759 kT | heat = -17.282 kT | DeltaE = 230.478 timestep = 9.000 fs | nsteps = 128 | pseudowork = 434.041 kT | heat = -305.358 kT | DeltaE = 128.684 timestep = 9.000 fs | nsteps = 256 | pseudowork = 817.652 kT | heat = -565.148 kT | DeltaE = 252.504 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.036 s 242.879 s elapsed this iteration GHMC sample 100 / 1000 | accepted 9885 / 10000 (98.850 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.017 kT | heat = 5.967 kT | DeltaE = 5.951 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.014 kT | heat = 6.778 kT | DeltaE = 6.765 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.020 kT | heat = 1.586 kT | DeltaE = 1.566 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.026 kT | heat = 19.448 kT | DeltaE = 19.423 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.116 kT | heat = 51.508 kT | DeltaE = 51.392 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.148 kT | heat = 8.178 kT | DeltaE = 8.327 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.178 kT | heat = 84.569 kT | DeltaE = 85.748 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.021 kT | heat = 52.294 kT | DeltaE = 52.316 timestep = 0.500 fs | nsteps = 256 | pseudowork = -0.466 kT | heat = 61.859 kT | DeltaE = 61.395 timestep = 0.500 fs | nsteps = 512 | pseudowork = -0.268 kT | heat = 56.857 kT | DeltaE = 56.589 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 0.345 kT | heat = 106.333 kT | DeltaE = 106.680 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 4.497 kT | heat = 109.179 kT | DeltaE = 113.679 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 21.029 kT | heat = -45.041 kT | DeltaE = -24.004 20.093 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.013 kT | heat = 5.599 kT | DeltaE = 5.587 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.019 kT | heat = 5.826 kT | DeltaE = 5.807 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.032 kT | heat = -14.672 kT | DeltaE = -14.639 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.078 kT | heat = -11.431 kT | DeltaE = -11.352 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.194 kT | heat = -13.193 kT | DeltaE = -12.998 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.628 kT | heat = 20.875 kT | DeltaE = 21.505 timestep = 1.000 fs | nsteps = 64 | pseudowork = 1.279 kT | heat = 44.330 kT | DeltaE = 45.611 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.745 kT | heat = 24.302 kT | DeltaE = 26.049 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.852 kT | heat = 56.666 kT | DeltaE = 58.517 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.719 kT | heat = 115.217 kT | DeltaE = 117.935 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.211 kT | heat = 44.189 kT | DeltaE = 42.973 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.939 kT | heat = 6.914 kT | DeltaE = 5.972 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.492 kT | heat = -16.810 kT | DeltaE = -10.316 20.742 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.038 kT | heat = 8.578 kT | DeltaE = 8.616 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.106 kT | heat = -10.593 kT | DeltaE = -10.487 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.295 kT | heat = 25.325 kT | DeltaE = 25.621 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.436 kT | heat = 38.965 kT | DeltaE = 39.401 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.320 kT | heat = 71.597 kT | DeltaE = 71.918 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.455 kT | heat = 11.671 kT | DeltaE = 12.127 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.047 kT | heat = 24.356 kT | DeltaE = 24.404 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.309 kT | heat = 55.771 kT | DeltaE = 55.462 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.755 kT | heat = 27.144 kT | DeltaE = 25.389 timestep = 1.500 fs | nsteps = 512 | pseudowork = -2.024 kT | heat = 64.550 kT | DeltaE = 62.528 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.020 kT | heat = 71.290 kT | DeltaE = 69.273 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -5.260 kT | heat = -32.618 kT | DeltaE = -37.870 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -7.047 kT | heat = -69.370 kT | DeltaE = -76.406 20.131 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.092 kT | heat = 7.750 kT | DeltaE = 7.842 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.268 kT | heat = 2.925 kT | DeltaE = 3.194 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.401 kT | heat = 13.590 kT | DeltaE = 13.991 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.078 kT | heat = 3.852 kT | DeltaE = 3.774 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.020 kT | heat = 6.917 kT | DeltaE = 6.938 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.158 kT | heat = 87.962 kT | DeltaE = 87.804 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.157 kT | heat = 28.271 kT | DeltaE = 28.115 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.487 kT | heat = 46.678 kT | DeltaE = 46.192 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.772 kT | heat = -26.933 kT | DeltaE = -26.159 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.278 kT | heat = 52.771 kT | DeltaE = 54.051 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.297 kT | heat = 41.315 kT | DeltaE = 41.612 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.846 kT | heat = 36.272 kT | DeltaE = 38.117 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 0.096 kT | heat = 20.389 kT | DeltaE = 20.491 20.083 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.171 kT | heat = 0.660 kT | DeltaE = 0.832 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.419 kT | heat = 33.095 kT | DeltaE = 33.514 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.574 kT | heat = 10.720 kT | DeltaE = 11.295 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.413 kT | heat = 48.057 kT | DeltaE = 48.471 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.578 kT | heat = 15.878 kT | DeltaE = 16.456 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.294 kT | heat = 85.701 kT | DeltaE = 85.408 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.463 kT | heat = 60.410 kT | DeltaE = 60.873 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.135 kT | heat = 18.371 kT | DeltaE = 18.237 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.833 kT | heat = -16.920 kT | DeltaE = -17.752 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.011 kT | heat = -29.523 kT | DeltaE = -29.512 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.591 kT | heat = -46.192 kT | DeltaE = -46.782 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.190 kT | heat = 40.451 kT | DeltaE = 42.639 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.428 kT | heat = 101.165 kT | DeltaE = 100.739 20.432 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.335 kT | heat = 12.000 kT | DeltaE = 12.335 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.762 kT | heat = 6.829 kT | DeltaE = 7.592 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.482 kT | heat = 73.419 kT | DeltaE = 74.901 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.978 kT | heat = 48.574 kT | DeltaE = 49.552 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.220 kT | heat = 76.957 kT | DeltaE = 78.177 timestep = 3.000 fs | nsteps = 32 | pseudowork = 2.248 kT | heat = 84.514 kT | DeltaE = 86.762 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.222 kT | heat = 103.050 kT | DeltaE = 104.272 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.234 kT | heat = 66.697 kT | DeltaE = 67.933 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.226 kT | heat = 103.816 kT | DeltaE = 103.589 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.731 kT | heat = 102.996 kT | DeltaE = 102.265 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.512 kT | heat = 156.743 kT | DeltaE = 156.231 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -1.117 kT | heat = 70.257 kT | DeltaE = 69.140 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -5.603 kT | heat = 158.781 kT | DeltaE = 153.172 20.144 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.499 kT | heat = 4.262 kT | DeltaE = 5.761 timestep = 4.000 fs | nsteps = 2 | pseudowork = 3.427 kT | heat = 12.976 kT | DeltaE = 16.403 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.762 kT | heat = 55.154 kT | DeltaE = 57.916 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.501 kT | heat = 4.258 kT | DeltaE = 5.759 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.816 kT | heat = 47.365 kT | DeltaE = 49.182 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.537 kT | heat = 50.766 kT | DeltaE = 52.303 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.404 kT | heat = 69.872 kT | DeltaE = 73.277 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.096 kT | heat = 102.778 kT | DeltaE = 103.875 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.852 kT | heat = 43.047 kT | DeltaE = 47.902 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.463 kT | heat = 53.042 kT | DeltaE = 59.510 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 13.461 kT | heat = 92.514 kT | DeltaE = 105.981 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 28.355 kT | heat = 106.107 kT | DeltaE = 134.469 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 51.628 kT | heat = -58.633 kT | DeltaE = -7.003 20.054 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.882 kT | heat = 3.431 kT | DeltaE = 6.313 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.530 kT | heat = 41.233 kT | DeltaE = 44.763 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.164 kT | heat = 33.149 kT | DeltaE = 34.313 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.084 kT | heat = 27.087 kT | DeltaE = 32.171 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.188 kT | heat = 32.874 kT | DeltaE = 38.061 timestep = 5.000 fs | nsteps = 32 | pseudowork = 7.141 kT | heat = 96.210 kT | DeltaE = 103.350 timestep = 5.000 fs | nsteps = 64 | pseudowork = 10.413 kT | heat = 55.496 kT | DeltaE = 65.909 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.050 kT | heat = 36.562 kT | DeltaE = 44.611 timestep = 5.000 fs | nsteps = 256 | pseudowork = 10.627 kT | heat = 37.515 kT | DeltaE = 48.140 timestep = 5.000 fs | nsteps = 512 | pseudowork = 19.962 kT | heat = 59.331 kT | DeltaE = 79.293 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 50.294 kT | heat = 135.309 kT | DeltaE = 185.601 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 93.325 kT | heat = -100.586 kT | DeltaE = -7.267 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 205.664 kT | heat = -125.084 kT | DeltaE = 80.570 20.421 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 10.903 kT | heat = 23.859 kT | DeltaE = 34.762 timestep = 6.000 fs | nsteps = 2 | pseudowork = 13.591 kT | heat = 32.570 kT | DeltaE = 46.161 timestep = 6.000 fs | nsteps = 4 | pseudowork = 9.930 kT | heat = 66.674 kT | DeltaE = 76.605 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.709 kT | heat = 58.272 kT | DeltaE = 66.981 timestep = 6.000 fs | nsteps = 16 | pseudowork = 17.456 kT | heat = 57.740 kT | DeltaE = 75.197 timestep = 6.000 fs | nsteps = 32 | pseudowork = 16.704 kT | heat = 55.700 kT | DeltaE = 72.405 timestep = 6.000 fs | nsteps = 64 | pseudowork = 24.393 kT | heat = 67.362 kT | DeltaE = 91.756 timestep = 6.000 fs | nsteps = 128 | pseudowork = 36.676 kT | heat = 56.743 kT | DeltaE = 93.420 timestep = 6.000 fs | nsteps = 256 | pseudowork = 54.474 kT | heat = 107.837 kT | DeltaE = 162.313 timestep = 6.000 fs | nsteps = 512 | pseudowork = 84.595 kT | heat = 25.788 kT | DeltaE = 110.387 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 159.560 kT | heat = -114.315 kT | DeltaE = 45.250 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 278.869 kT | heat = -180.571 kT | DeltaE = 98.297 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 563.190 kT | heat = -441.080 kT | DeltaE = 122.107 20.167 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 14.716 kT | heat = 41.552 kT | DeltaE = 56.268 timestep = 7.000 fs | nsteps = 2 | pseudowork = 17.614 kT | heat = 47.247 kT | DeltaE = 64.861 timestep = 7.000 fs | nsteps = 4 | pseudowork = 21.077 kT | heat = 57.058 kT | DeltaE = 78.134 timestep = 7.000 fs | nsteps = 8 | pseudowork = 17.684 kT | heat = 9.844 kT | DeltaE = 27.528 timestep = 7.000 fs | nsteps = 16 | pseudowork = 31.542 kT | heat = 115.490 kT | DeltaE = 147.033 timestep = 7.000 fs | nsteps = 32 | pseudowork = 29.339 kT | heat = 36.199 kT | DeltaE = 65.539 timestep = 7.000 fs | nsteps = 64 | pseudowork = 45.143 kT | heat = -1.277 kT | DeltaE = 43.868 timestep = 7.000 fs | nsteps = 128 | pseudowork = 65.209 kT | heat = 26.616 kT | DeltaE = 91.826 timestep = 7.000 fs | nsteps = 256 | pseudowork = 117.478 kT | heat = -45.679 kT | DeltaE = 71.800 timestep = 7.000 fs | nsteps = 512 | pseudowork = 218.013 kT | heat = -128.015 kT | DeltaE = 90.001 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 411.373 kT | heat = -281.748 kT | DeltaE = 129.628 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 748.903 kT | heat = -645.342 kT | DeltaE = 103.564 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1492.650 kT | heat = -1419.127 kT | DeltaE = 73.520 20.094 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 29.367 kT | heat = 44.981 kT | DeltaE = 74.349 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.115 kT | heat = 39.033 kT | DeltaE = 55.148 timestep = 8.000 fs | nsteps = 4 | pseudowork = 25.763 kT | heat = -6.499 kT | DeltaE = 19.264 timestep = 8.000 fs | nsteps = 8 | pseudowork = 53.060 kT | heat = 142.315 kT | DeltaE = 195.375 timestep = 8.000 fs | nsteps = 16 | pseudowork = 48.797 kT | heat = 130.074 kT | DeltaE = 178.870 timestep = 8.000 fs | nsteps = 32 | pseudowork = 73.755 kT | heat = 79.339 kT | DeltaE = 153.094 timestep = 8.000 fs | nsteps = 64 | pseudowork = 85.677 kT | heat = 12.601 kT | DeltaE = 98.279 timestep = 8.000 fs | nsteps = 128 | pseudowork = 169.558 kT | heat = 28.733 kT | DeltaE = 198.290 timestep = 8.000 fs | nsteps = 256 | pseudowork = 287.334 kT | heat = -57.899 kT | DeltaE = 229.433 timestep = 8.000 fs | nsteps = 512 | pseudowork = 569.441 kT | heat = -346.277 kT | DeltaE = 223.163 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1029.843 kT | heat = -877.609 kT | DeltaE = 152.232 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1999.533 kT | heat = -1851.708 kT | DeltaE = 147.825 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4041.554 kT | heat = -3873.454 kT | DeltaE = 168.098 20.395 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 56.137 kT | heat = 23.387 kT | DeltaE = 79.525 timestep = 9.000 fs | nsteps = 2 | pseudowork = 39.819 kT | heat = 99.677 kT | DeltaE = 139.496 timestep = 9.000 fs | nsteps = 4 | pseudowork = 41.813 kT | heat = 91.252 kT | DeltaE = 133.065 timestep = 9.000 fs | nsteps = 8 | pseudowork = 60.795 kT | heat = 102.187 kT | DeltaE = 162.982 timestep = 9.000 fs | nsteps = 16 | pseudowork = 77.547 kT | heat = 47.398 kT | DeltaE = 124.945 timestep = 9.000 fs | nsteps = 32 | pseudowork = 126.537 kT | heat = 50.486 kT | DeltaE = 177.023 timestep = 9.000 fs | nsteps = 64 | pseudowork = 228.572 kT | heat = 31.879 kT | DeltaE = 260.451 timestep = 9.000 fs | nsteps = 128 | pseudowork = 436.733 kT | heat = -230.745 kT | DeltaE = 205.987 timestep = 9.000 fs | nsteps = 256 | pseudowork = 809.658 kT | heat = -567.553 kT | DeltaE = 242.104 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.064 s 243.059 s elapsed this iteration GHMC sample 101 / 1000 | accepted 9878 / 10000 (98.780 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.020 kT | heat = 15.112 kT | DeltaE = 15.132 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.025 kT | heat = 12.812 kT | DeltaE = 12.837 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.034 kT | heat = 12.455 kT | DeltaE = 12.489 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.099 kT | heat = -2.267 kT | DeltaE = -2.168 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.152 kT | heat = 3.929 kT | DeltaE = 4.081 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.275 kT | heat = -19.740 kT | DeltaE = -19.465 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.520 kT | heat = -0.580 kT | DeltaE = -0.060 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.756 kT | heat = 112.389 kT | DeltaE = 114.146 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.856 kT | heat = 48.934 kT | DeltaE = 50.791 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.769 kT | heat = 3.228 kT | DeltaE = 4.997 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.100 kT | heat = 18.032 kT | DeltaE = 21.132 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 8.160 kT | heat = 23.618 kT | DeltaE = 31.779 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 12.262 kT | heat = -133.620 kT | DeltaE = -121.357 20.134 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.021 kT | heat = 0.218 kT | DeltaE = 0.239 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.026 kT | heat = 5.820 kT | DeltaE = 5.846 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.084 kT | heat = 6.563 kT | DeltaE = 6.647 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.104 kT | heat = 0.882 kT | DeltaE = 0.987 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.133 kT | heat = 43.974 kT | DeltaE = 44.108 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.198 kT | heat = 87.848 kT | DeltaE = 88.047 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.200 kT | heat = -58.703 kT | DeltaE = -58.502 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.645 kT | heat = -13.264 kT | DeltaE = -13.907 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.216 kT | heat = -19.507 kT | DeltaE = -20.721 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.598 kT | heat = 36.140 kT | DeltaE = 35.545 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.335 kT | heat = -7.450 kT | DeltaE = -8.781 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.940 kT | heat = -91.587 kT | DeltaE = -87.649 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.207 kT | heat = 4.305 kT | DeltaE = 10.504 20.091 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.088 kT | heat = -1.859 kT | DeltaE = -1.771 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.150 kT | heat = -6.266 kT | DeltaE = -6.116 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.317 kT | heat = 21.165 kT | DeltaE = 21.482 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.467 kT | heat = 12.319 kT | DeltaE = 12.785 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.396 kT | heat = -3.246 kT | DeltaE = -2.850 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.394 kT | heat = -5.841 kT | DeltaE = -5.447 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.176 kT | heat = -34.497 kT | DeltaE = -34.672 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.086 kT | heat = -18.280 kT | DeltaE = -18.366 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.515 kT | heat = -57.067 kT | DeltaE = -56.554 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.366 kT | heat = -37.238 kT | DeltaE = -36.871 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.727 kT | heat = -3.793 kT | DeltaE = -3.066 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.246 kT | heat = -17.828 kT | DeltaE = -16.581 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.092 kT | heat = -23.362 kT | DeltaE = -23.273 20.026 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.159 kT | heat = -0.017 kT | DeltaE = 0.142 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.305 kT | heat = -5.501 kT | DeltaE = -5.196 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.414 kT | heat = 3.321 kT | DeltaE = 3.735 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.021 kT | heat = -28.480 kT | DeltaE = -28.460 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.483 kT | heat = 12.020 kT | DeltaE = 12.502 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.107 kT | heat = 12.351 kT | DeltaE = 12.243 timestep = 2.000 fs | nsteps = 64 | pseudowork = -1.647 kT | heat = -21.671 kT | DeltaE = -23.320 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.899 kT | heat = -73.518 kT | DeltaE = -75.417 timestep = 2.000 fs | nsteps = 256 | pseudowork = -2.188 kT | heat = 44.575 kT | DeltaE = 42.387 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.747 kT | heat = 12.005 kT | DeltaE = 9.258 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.217 kT | heat = 12.704 kT | DeltaE = 10.487 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -5.881 kT | heat = 25.069 kT | DeltaE = 19.187 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -11.460 kT | heat = 55.832 kT | DeltaE = 44.376 20.399 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.366 kT | heat = -5.389 kT | DeltaE = -5.024 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.758 kT | heat = 5.749 kT | DeltaE = 6.506 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.793 kT | heat = 19.160 kT | DeltaE = 19.953 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.120 kT | heat = 2.569 kT | DeltaE = 2.689 timestep = 2.500 fs | nsteps = 16 | pseudowork = 1.115 kT | heat = 55.664 kT | DeltaE = 56.779 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.314 kT | heat = 6.781 kT | DeltaE = 7.094 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.042 kT | heat = 35.068 kT | DeltaE = 35.024 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.761 kT | heat = -18.314 kT | DeltaE = -17.554 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.495 kT | heat = -6.528 kT | DeltaE = -8.025 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.357 kT | heat = 58.126 kT | DeltaE = 56.768 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.030 kT | heat = -14.593 kT | DeltaE = -14.564 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 3.852 kT | heat = -77.847 kT | DeltaE = -73.999 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.999 kT | heat = -40.862 kT | DeltaE = -37.866 20.087 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.768 kT | heat = -24.277 kT | DeltaE = -23.509 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.356 kT | heat = -12.253 kT | DeltaE = -10.897 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.980 kT | heat = -4.196 kT | DeltaE = -3.216 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.814 kT | heat = -4.308 kT | DeltaE = -3.495 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.754 kT | heat = -10.715 kT | DeltaE = -9.960 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.814 kT | heat = 33.929 kT | DeltaE = 34.743 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.041 kT | heat = 43.393 kT | DeltaE = 44.433 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.428 kT | heat = 16.075 kT | DeltaE = 18.501 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.265 kT | heat = -29.026 kT | DeltaE = -27.763 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.196 kT | heat = -36.063 kT | DeltaE = -35.869 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.260 kT | heat = 30.824 kT | DeltaE = 32.082 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.101 kT | heat = 12.938 kT | DeltaE = 13.037 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.352 kT | heat = 66.469 kT | DeltaE = 69.816 20.105 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.162 kT | heat = -28.531 kT | DeltaE = -27.369 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.969 kT | heat = -33.210 kT | DeltaE = -32.241 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.646 kT | heat = 24.343 kT | DeltaE = 24.989 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.425 kT | heat = 13.868 kT | DeltaE = 15.292 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.349 kT | heat = 25.475 kT | DeltaE = 25.823 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.095 kT | heat = 7.058 kT | DeltaE = 8.153 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.050 kT | heat = 8.020 kT | DeltaE = 9.070 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.837 kT | heat = -36.060 kT | DeltaE = -35.224 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.414 kT | heat = -5.657 kT | DeltaE = -3.243 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.815 kT | heat = -15.948 kT | DeltaE = -4.132 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 11.028 kT | heat = -30.332 kT | DeltaE = -19.304 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 21.274 kT | heat = 30.342 kT | DeltaE = 51.623 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 48.983 kT | heat = -34.825 kT | DeltaE = 14.162 20.444 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 3.569 kT | heat = -3.073 kT | DeltaE = 0.495 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.995 kT | heat = 19.062 kT | DeltaE = 23.057 timestep = 5.000 fs | nsteps = 4 | pseudowork = 5.168 kT | heat = 15.568 kT | DeltaE = 20.736 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.519 kT | heat = 44.417 kT | DeltaE = 48.936 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.714 kT | heat = 61.511 kT | DeltaE = 67.224 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.181 kT | heat = 39.559 kT | DeltaE = 42.740 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.823 kT | heat = 18.520 kT | DeltaE = 24.342 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.326 kT | heat = 19.074 kT | DeltaE = 29.399 timestep = 5.000 fs | nsteps = 256 | pseudowork = 18.666 kT | heat = 43.066 kT | DeltaE = 61.730 timestep = 5.000 fs | nsteps = 512 | pseudowork = 26.274 kT | heat = -19.360 kT | DeltaE = 6.915 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 51.774 kT | heat = -69.436 kT | DeltaE = -17.658 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 82.179 kT | heat = -57.734 kT | DeltaE = 24.450 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 198.251 kT | heat = -176.317 kT | DeltaE = 21.939 20.136 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 7.498 kT | heat = -14.772 kT | DeltaE = -7.275 timestep = 6.000 fs | nsteps = 2 | pseudowork = 9.252 kT | heat = 5.285 kT | DeltaE = 14.537 timestep = 6.000 fs | nsteps = 4 | pseudowork = 8.675 kT | heat = -3.983 kT | DeltaE = 4.692 timestep = 6.000 fs | nsteps = 8 | pseudowork = 9.596 kT | heat = 10.514 kT | DeltaE = 20.111 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.735 kT | heat = 23.670 kT | DeltaE = 34.405 timestep = 6.000 fs | nsteps = 32 | pseudowork = 15.752 kT | heat = 21.379 kT | DeltaE = 37.131 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.392 kT | heat = 10.262 kT | DeltaE = 27.652 timestep = 6.000 fs | nsteps = 128 | pseudowork = 23.959 kT | heat = 103.285 kT | DeltaE = 127.243 timestep = 6.000 fs | nsteps = 256 | pseudowork = 37.994 kT | heat = -23.385 kT | DeltaE = 14.611 timestep = 6.000 fs | nsteps = 512 | pseudowork = 87.688 kT | heat = 42.801 kT | DeltaE = 130.490 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 156.667 kT | heat = -89.853 kT | DeltaE = 66.813 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 291.502 kT | heat = -195.197 kT | DeltaE = 96.304 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 557.254 kT | heat = -576.766 kT | DeltaE = -19.511 20.085 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 15.867 kT | heat = 6.368 kT | DeltaE = 22.235 timestep = 7.000 fs | nsteps = 2 | pseudowork = 10.448 kT | heat = 8.541 kT | DeltaE = 18.989 timestep = 7.000 fs | nsteps = 4 | pseudowork = 16.769 kT | heat = 42.023 kT | DeltaE = 58.791 timestep = 7.000 fs | nsteps = 8 | pseudowork = 23.605 kT | heat = 50.951 kT | DeltaE = 74.555 timestep = 7.000 fs | nsteps = 16 | pseudowork = 22.913 kT | heat = -21.755 kT | DeltaE = 1.158 timestep = 7.000 fs | nsteps = 32 | pseudowork = 27.238 kT | heat = 39.309 kT | DeltaE = 66.546 timestep = 7.000 fs | nsteps = 64 | pseudowork = 36.887 kT | heat = 19.720 kT | DeltaE = 56.605 timestep = 7.000 fs | nsteps = 128 | pseudowork = 54.682 kT | heat = 51.821 kT | DeltaE = 106.501 timestep = 7.000 fs | nsteps = 256 | pseudowork = 119.884 kT | heat = -6.089 kT | DeltaE = 113.796 timestep = 7.000 fs | nsteps = 512 | pseudowork = 208.809 kT | heat = -74.866 kT | DeltaE = 133.943 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 420.047 kT | heat = -399.280 kT | DeltaE = 20.770 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 756.774 kT | heat = -834.443 kT | DeltaE = -77.669 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1492.609 kT | heat = -1452.791 kT | DeltaE = 39.818 20.439 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 19.393 kT | heat = -12.639 kT | DeltaE = 6.753 timestep = 8.000 fs | nsteps = 2 | pseudowork = 11.291 kT | heat = -2.546 kT | DeltaE = 8.745 timestep = 8.000 fs | nsteps = 4 | pseudowork = 29.397 kT | heat = 56.110 kT | DeltaE = 85.507 timestep = 8.000 fs | nsteps = 8 | pseudowork = 36.429 kT | heat = 75.034 kT | DeltaE = 111.464 timestep = 8.000 fs | nsteps = 16 | pseudowork = 34.266 kT | heat = 78.603 kT | DeltaE = 112.868 timestep = 8.000 fs | nsteps = 32 | pseudowork = 61.375 kT | heat = 35.689 kT | DeltaE = 97.064 timestep = 8.000 fs | nsteps = 64 | pseudowork = 82.546 kT | heat = -35.193 kT | DeltaE = 47.353 timestep = 8.000 fs | nsteps = 128 | pseudowork = 137.104 kT | heat = -74.248 kT | DeltaE = 62.854 timestep = 8.000 fs | nsteps = 256 | pseudowork = 269.940 kT | heat = -194.404 kT | DeltaE = 75.535 timestep = 8.000 fs | nsteps = 512 | pseudowork = 537.680 kT | heat = -467.083 kT | DeltaE = 70.594 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1029.469 kT | heat = -882.458 kT | DeltaE = 147.012 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1981.823 kT | heat = -1873.587 kT | DeltaE = 108.241 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4057.474 kT | heat = -3954.246 kT | DeltaE = 103.230 20.081 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 43.205 kT | heat = 29.250 kT | DeltaE = 72.455 timestep = 9.000 fs | nsteps = 2 | pseudowork = 34.678 kT | heat = 41.649 kT | DeltaE = 76.326 timestep = 9.000 fs | nsteps = 4 | pseudowork = 64.984 kT | heat = 64.377 kT | DeltaE = 129.362 timestep = 9.000 fs | nsteps = 8 | pseudowork = 85.047 kT | heat = 58.362 kT | DeltaE = 143.409 timestep = 9.000 fs | nsteps = 16 | pseudowork = 83.809 kT | heat = 32.003 kT | DeltaE = 115.812 timestep = 9.000 fs | nsteps = 32 | pseudowork = 129.080 kT | heat = 74.776 kT | DeltaE = 203.855 timestep = 9.000 fs | nsteps = 64 | pseudowork = 224.672 kT | heat = -124.555 kT | DeltaE = 100.118 timestep = 9.000 fs | nsteps = 128 | pseudowork = 425.896 kT | heat = -342.973 kT | DeltaE = 82.923 timestep = 9.000 fs | nsteps = 256 | pseudowork = 819.790 kT | heat = -722.448 kT | DeltaE = 97.341 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.041 s 242.759 s elapsed this iteration GHMC sample 102 / 1000 | accepted 9891 / 10000 (98.910 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.031 kT | heat = 3.254 kT | DeltaE = 3.285 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.059 kT | heat = 10.218 kT | DeltaE = 10.276 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.143 kT | heat = 12.577 kT | DeltaE = 12.720 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.268 kT | heat = 11.204 kT | DeltaE = 11.472 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.299 kT | heat = -12.742 kT | DeltaE = -12.443 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.464 kT | heat = 4.270 kT | DeltaE = 4.733 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.184 kT | heat = -35.965 kT | DeltaE = -35.781 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.521 kT | heat = 1.036 kT | DeltaE = 0.514 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.436 kT | heat = 4.701 kT | DeltaE = 5.136 timestep = 0.500 fs | nsteps = 512 | pseudowork = -0.025 kT | heat = -49.305 kT | DeltaE = -49.332 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.232 kT | heat = -20.199 kT | DeltaE = -11.969 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.822 kT | heat = -10.773 kT | DeltaE = 1.048 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 27.344 kT | heat = -103.794 kT | DeltaE = -76.448 20.481 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.040 kT | heat = -6.199 kT | DeltaE = -6.159 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.045 kT | heat = -0.957 kT | DeltaE = -0.912 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.031 kT | heat = 30.273 kT | DeltaE = 30.303 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.056 kT | heat = 7.272 kT | DeltaE = 7.328 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.247 kT | heat = 35.169 kT | DeltaE = 35.415 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.412 kT | heat = -13.705 kT | DeltaE = -13.294 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.706 kT | heat = 3.002 kT | DeltaE = 3.705 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.022 kT | heat = -17.987 kT | DeltaE = -16.966 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.680 kT | heat = 25.590 kT | DeltaE = 27.271 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.572 kT | heat = -44.806 kT | DeltaE = -43.233 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.074 kT | heat = 26.072 kT | DeltaE = 28.147 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.891 kT | heat = 15.382 kT | DeltaE = 21.277 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.470 kT | heat = 28.837 kT | DeltaE = 33.303 20.137 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.015 kT | heat = 6.571 kT | DeltaE = 6.555 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.026 kT | heat = -20.768 kT | DeltaE = -20.742 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.021 kT | heat = -17.021 kT | DeltaE = -17.000 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.186 kT | heat = -35.689 kT | DeltaE = -35.503 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.136 kT | heat = -4.724 kT | DeltaE = -4.588 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.104 kT | heat = -19.843 kT | DeltaE = -19.738 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.119 kT | heat = -43.614 kT | DeltaE = -43.733 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.041 kT | heat = -5.107 kT | DeltaE = -5.065 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.429 kT | heat = -18.287 kT | DeltaE = -19.713 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.104 kT | heat = 44.620 kT | DeltaE = 43.522 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.807 kT | heat = -6.996 kT | DeltaE = -9.800 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.441 kT | heat = -3.664 kT | DeltaE = -7.099 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -5.112 kT | heat = 38.363 kT | DeltaE = 33.251 20.061 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.031 kT | heat = 3.192 kT | DeltaE = 3.162 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.055 kT | heat = -5.097 kT | DeltaE = -5.153 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.133 kT | heat = -23.178 kT | DeltaE = -23.312 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.108 kT | heat = -19.659 kT | DeltaE = -19.551 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.010 kT | heat = 36.275 kT | DeltaE = 36.264 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.066 kT | heat = -27.299 kT | DeltaE = -27.365 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.081 kT | heat = 59.181 kT | DeltaE = 59.100 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.852 kT | heat = 2.508 kT | DeltaE = 1.654 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.583 kT | heat = 19.243 kT | DeltaE = 17.656 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.928 kT | heat = -6.831 kT | DeltaE = -8.761 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.589 kT | heat = 39.117 kT | DeltaE = 35.529 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -5.334 kT | heat = 89.584 kT | DeltaE = 84.251 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.117 kT | heat = -61.424 kT | DeltaE = -63.540 20.424 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.147 kT | heat = 3.733 kT | DeltaE = 3.879 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.166 kT | heat = 18.590 kT | DeltaE = 18.756 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.002 kT | heat = -15.409 kT | DeltaE = -15.407 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.205 kT | heat = -6.776 kT | DeltaE = -6.572 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.198 kT | heat = -15.130 kT | DeltaE = -14.932 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.635 kT | heat = 13.973 kT | DeltaE = 14.608 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.706 kT | heat = 30.125 kT | DeltaE = 30.831 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.595 kT | heat = 14.223 kT | DeltaE = 15.819 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.014 kT | heat = 5.279 kT | DeltaE = 6.293 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.718 kT | heat = -40.393 kT | DeltaE = -39.674 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 2.042 kT | heat = 3.290 kT | DeltaE = 5.336 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.992 kT | heat = -37.706 kT | DeltaE = -34.713 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 9.865 kT | heat = -58.238 kT | DeltaE = -48.378 20.074 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.186 kT | heat = -7.896 kT | DeltaE = -7.710 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.115 kT | heat = 28.076 kT | DeltaE = 28.191 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.080 kT | heat = -6.550 kT | DeltaE = -6.630 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.323 kT | heat = -34.731 kT | DeltaE = -33.408 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.380 kT | heat = 0.211 kT | DeltaE = 0.591 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.064 kT | heat = -17.039 kT | DeltaE = -16.975 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.372 kT | heat = -59.859 kT | DeltaE = -60.231 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.310 kT | heat = 0.929 kT | DeltaE = 2.239 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.157 kT | heat = 19.786 kT | DeltaE = 19.628 timestep = 3.000 fs | nsteps = 512 | pseudowork = -4.023 kT | heat = -22.220 kT | DeltaE = -26.243 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -2.314 kT | heat = 10.860 kT | DeltaE = 8.543 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -3.262 kT | heat = 59.020 kT | DeltaE = 55.755 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -6.397 kT | heat = 8.716 kT | DeltaE = 2.316 20.067 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.079 kT | heat = -32.934 kT | DeltaE = -32.854 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.063 kT | heat = -11.171 kT | DeltaE = -11.108 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.101 kT | heat = -23.358 kT | DeltaE = -22.256 timestep = 4.000 fs | nsteps = 8 | pseudowork = -0.912 kT | heat = -55.867 kT | DeltaE = -56.779 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.129 kT | heat = -25.928 kT | DeltaE = -25.799 timestep = 4.000 fs | nsteps = 32 | pseudowork = -3.578 kT | heat = -14.155 kT | DeltaE = -17.734 timestep = 4.000 fs | nsteps = 64 | pseudowork = -1.699 kT | heat = 8.918 kT | DeltaE = 7.219 timestep = 4.000 fs | nsteps = 128 | pseudowork = -0.832 kT | heat = 56.899 kT | DeltaE = 56.065 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.858 kT | heat = 66.792 kT | DeltaE = 69.646 timestep = 4.000 fs | nsteps = 512 | pseudowork = 12.108 kT | heat = 66.061 kT | DeltaE = 78.164 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 15.510 kT | heat = 21.551 kT | DeltaE = 37.058 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 28.915 kT | heat = 47.969 kT | DeltaE = 76.883 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 52.222 kT | heat = -130.943 kT | DeltaE = -78.718 20.418 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.744 kT | heat = 32.413 kT | DeltaE = 33.156 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.056 kT | heat = 61.370 kT | DeltaE = 63.426 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.160 kT | heat = 24.163 kT | DeltaE = 28.322 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.730 kT | heat = 54.110 kT | DeltaE = 57.839 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.647 kT | heat = 77.983 kT | DeltaE = 82.630 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.187 kT | heat = 22.791 kT | DeltaE = 26.977 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.374 kT | heat = 11.744 kT | DeltaE = 16.117 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.210 kT | heat = 57.238 kT | DeltaE = 64.448 timestep = 5.000 fs | nsteps = 256 | pseudowork = 7.053 kT | heat = -37.423 kT | DeltaE = -30.370 timestep = 5.000 fs | nsteps = 512 | pseudowork = 19.215 kT | heat = 39.595 kT | DeltaE = 58.812 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 38.990 kT | heat = -3.477 kT | DeltaE = 35.515 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 83.254 kT | heat = -119.595 kT | DeltaE = -36.345 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 177.858 kT | heat = -199.018 kT | DeltaE = -21.166 20.113 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.545 kT | heat = 16.144 kT | DeltaE = 18.690 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.195 kT | heat = -27.233 kT | DeltaE = -24.038 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.288 kT | heat = 13.137 kT | DeltaE = 20.425 timestep = 6.000 fs | nsteps = 8 | pseudowork = 4.110 kT | heat = 23.948 kT | DeltaE = 28.058 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.768 kT | heat = 14.303 kT | DeltaE = 21.071 timestep = 6.000 fs | nsteps = 32 | pseudowork = 6.221 kT | heat = 78.045 kT | DeltaE = 84.266 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.730 kT | heat = -12.703 kT | DeltaE = 3.028 timestep = 6.000 fs | nsteps = 128 | pseudowork = 28.154 kT | heat = -0.977 kT | DeltaE = 27.176 timestep = 6.000 fs | nsteps = 256 | pseudowork = 36.512 kT | heat = -16.184 kT | DeltaE = 20.327 timestep = 6.000 fs | nsteps = 512 | pseudowork = 71.881 kT | heat = -11.563 kT | DeltaE = 60.319 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 128.388 kT | heat = -18.495 kT | DeltaE = 109.890 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 268.945 kT | heat = -191.865 kT | DeltaE = 77.075 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 499.295 kT | heat = -506.850 kT | DeltaE = -7.564 20.056 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.858 kT | heat = 18.247 kT | DeltaE = 27.105 timestep = 7.000 fs | nsteps = 2 | pseudowork = 6.025 kT | heat = -19.795 kT | DeltaE = -13.770 timestep = 7.000 fs | nsteps = 4 | pseudowork = 17.749 kT | heat = 6.824 kT | DeltaE = 24.573 timestep = 7.000 fs | nsteps = 8 | pseudowork = 9.932 kT | heat = 38.072 kT | DeltaE = 48.003 timestep = 7.000 fs | nsteps = 16 | pseudowork = 12.138 kT | heat = 62.549 kT | DeltaE = 74.686 timestep = 7.000 fs | nsteps = 32 | pseudowork = 9.384 kT | heat = 67.686 kT | DeltaE = 77.071 timestep = 7.000 fs | nsteps = 64 | pseudowork = 20.083 kT | heat = -10.531 kT | DeltaE = 9.553 timestep = 7.000 fs | nsteps = 128 | pseudowork = 43.673 kT | heat = -18.259 kT | DeltaE = 25.415 timestep = 7.000 fs | nsteps = 256 | pseudowork = 66.709 kT | heat = 44.336 kT | DeltaE = 111.046 timestep = 7.000 fs | nsteps = 512 | pseudowork = 130.967 kT | heat = -93.993 kT | DeltaE = 36.976 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 321.819 kT | heat = -177.569 kT | DeltaE = 144.252 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 656.929 kT | heat = -559.286 kT | DeltaE = 97.650 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1371.278 kT | heat = -1201.267 kT | DeltaE = 170.016 20.423 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.939 kT | heat = 10.402 kT | DeltaE = 32.341 timestep = 8.000 fs | nsteps = 2 | pseudowork = 12.742 kT | heat = 44.843 kT | DeltaE = 57.585 timestep = 8.000 fs | nsteps = 4 | pseudowork = 20.326 kT | heat = 26.180 kT | DeltaE = 46.506 timestep = 8.000 fs | nsteps = 8 | pseudowork = 10.716 kT | heat = 11.749 kT | DeltaE = 22.465 timestep = 8.000 fs | nsteps = 16 | pseudowork = 43.062 kT | heat = 60.402 kT | DeltaE = 103.464 timestep = 8.000 fs | nsteps = 32 | pseudowork = 49.497 kT | heat = 105.328 kT | DeltaE = 154.825 timestep = 8.000 fs | nsteps = 64 | pseudowork = 79.394 kT | heat = 12.135 kT | DeltaE = 91.530 timestep = 8.000 fs | nsteps = 128 | pseudowork = 138.268 kT | heat = -57.681 kT | DeltaE = 80.588 timestep = 8.000 fs | nsteps = 256 | pseudowork = 296.603 kT | heat = -222.926 kT | DeltaE = 73.679 timestep = 8.000 fs | nsteps = 512 | pseudowork = 536.627 kT | heat = -482.622 kT | DeltaE = 54.006 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1015.774 kT | heat = -930.998 kT | DeltaE = 84.781 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2113.905 kT | heat = -2003.342 kT | DeltaE = 110.568 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4250.008 kT | heat = -4107.240 kT | DeltaE = 142.764 20.132 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 40.728 kT | heat = 10.281 kT | DeltaE = 51.009 timestep = 9.000 fs | nsteps = 2 | pseudowork = 38.074 kT | heat = 16.275 kT | DeltaE = 54.349 timestep = 9.000 fs | nsteps = 4 | pseudowork = 50.751 kT | heat = 85.788 kT | DeltaE = 136.539 timestep = 9.000 fs | nsteps = 8 | pseudowork = 53.263 kT | heat = 50.257 kT | DeltaE = 103.520 timestep = 9.000 fs | nsteps = 16 | pseudowork = 80.330 kT | heat = 98.743 kT | DeltaE = 179.073 timestep = 9.000 fs | nsteps = 32 | pseudowork = 104.924 kT | heat = 76.404 kT | DeltaE = 181.328 timestep = 9.000 fs | nsteps = 64 | pseudowork = 223.657 kT | heat = -61.302 kT | DeltaE = 162.355 timestep = 9.000 fs | nsteps = 128 | pseudowork = 396.647 kT | heat = -216.005 kT | DeltaE = 180.642 timestep = 9.000 fs | nsteps = 256 | pseudowork = 762.829 kT | heat = -647.497 kT | DeltaE = 115.333 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.965 s 243.053 s elapsed this iteration GHMC sample 103 / 1000 | accepted 9884 / 10000 (98.840 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.028 kT | heat = -6.055 kT | DeltaE = -6.028 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.061 kT | heat = -1.177 kT | DeltaE = -1.116 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.121 kT | heat = -1.518 kT | DeltaE = -1.396 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.225 kT | heat = 5.124 kT | DeltaE = 5.349 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.458 kT | heat = 1.926 kT | DeltaE = 2.384 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.371 kT | heat = 29.903 kT | DeltaE = 30.276 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.567 kT | heat = 72.744 kT | DeltaE = 72.178 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.351 kT | heat = 47.922 kT | DeltaE = 48.275 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.466 kT | heat = 14.760 kT | DeltaE = 15.228 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.359 kT | heat = 6.587 kT | DeltaE = 7.948 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.456 kT | heat = -13.111 kT | DeltaE = -8.656 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.638 kT | heat = -22.511 kT | DeltaE = -7.878 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 21.898 kT | heat = -75.261 kT | DeltaE = -53.369 20.026 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.031 kT | heat = -5.918 kT | DeltaE = -5.887 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.051 kT | heat = 7.465 kT | DeltaE = 7.516 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.155 kT | heat = -24.226 kT | DeltaE = -24.070 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.253 kT | heat = -33.914 kT | DeltaE = -33.661 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.486 kT | heat = 16.303 kT | DeltaE = 16.788 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.569 kT | heat = -2.075 kT | DeltaE = -1.507 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.752 kT | heat = -53.669 kT | DeltaE = -52.918 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.998 kT | heat = -31.714 kT | DeltaE = -30.718 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.849 kT | heat = -19.060 kT | DeltaE = -17.214 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.784 kT | heat = -33.057 kT | DeltaE = -31.277 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.220 kT | heat = 11.918 kT | DeltaE = 12.130 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.402 kT | heat = -36.554 kT | DeltaE = -34.163 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.904 kT | heat = 22.044 kT | DeltaE = 27.932 20.034 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.058 kT | heat = -12.730 kT | DeltaE = -12.672 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.102 kT | heat = -20.751 kT | DeltaE = -20.649 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.201 kT | heat = -4.200 kT | DeltaE = -3.999 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.300 kT | heat = 49.523 kT | DeltaE = 49.824 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.061 kT | heat = -7.325 kT | DeltaE = -7.263 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.012 kT | heat = 3.859 kT | DeltaE = 3.847 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.197 kT | heat = -9.414 kT | DeltaE = -9.610 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.288 kT | heat = 52.252 kT | DeltaE = 51.966 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.658 kT | heat = -32.143 kT | DeltaE = -31.486 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.941 kT | heat = -18.656 kT | DeltaE = -17.717 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.376 kT | heat = 13.749 kT | DeltaE = 14.125 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.468 kT | heat = 15.442 kT | DeltaE = 16.916 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 2.513 kT | heat = -16.784 kT | DeltaE = -14.265 20.423 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.107 kT | heat = 5.152 kT | DeltaE = 5.260 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.248 kT | heat = -10.410 kT | DeltaE = -10.163 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.331 kT | heat = -1.299 kT | DeltaE = -0.968 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.498 kT | heat = -27.613 kT | DeltaE = -27.115 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.267 kT | heat = -16.435 kT | DeltaE = -16.702 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.080 kT | heat = 25.971 kT | DeltaE = 25.890 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.105 kT | heat = 20.047 kT | DeltaE = 20.152 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.617 kT | heat = -0.236 kT | DeltaE = 0.382 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.468 kT | heat = -80.483 kT | DeltaE = -81.952 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.520 kT | heat = 4.785 kT | DeltaE = 3.263 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.494 kT | heat = 17.734 kT | DeltaE = 17.239 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 3.469 kT | heat = -13.061 kT | DeltaE = -9.594 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 0.571 kT | heat = 76.647 kT | DeltaE = 77.218 20.068 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.175 kT | heat = -11.709 kT | DeltaE = -11.534 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.153 kT | heat = -20.312 kT | DeltaE = -20.158 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.056 kT | heat = -22.375 kT | DeltaE = -22.318 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.081 kT | heat = -19.803 kT | DeltaE = -19.884 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.007 kT | heat = -57.760 kT | DeltaE = -57.754 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.059 kT | heat = -40.291 kT | DeltaE = -40.232 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.484 kT | heat = -10.558 kT | DeltaE = -11.043 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.285 kT | heat = -31.631 kT | DeltaE = -32.918 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.415 kT | heat = 7.976 kT | DeltaE = 8.392 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.073 kT | heat = -30.624 kT | DeltaE = -30.552 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.874 kT | heat = 34.933 kT | DeltaE = 34.060 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.700 kT | heat = -5.891 kT | DeltaE = -3.188 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 6.619 kT | heat = 48.774 kT | DeltaE = 55.396 20.082 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.303 kT | heat = 10.574 kT | DeltaE = 10.876 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.783 kT | heat = -23.894 kT | DeltaE = -23.111 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.095 kT | heat = 18.168 kT | DeltaE = 18.263 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.089 kT | heat = 24.230 kT | DeltaE = 25.319 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.316 kT | heat = -19.339 kT | DeltaE = -19.023 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.381 kT | heat = 16.264 kT | DeltaE = 17.646 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.394 kT | heat = -31.654 kT | DeltaE = -32.049 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.298 kT | heat = -35.069 kT | DeltaE = -35.366 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.241 kT | heat = -39.751 kT | DeltaE = -38.510 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.526 kT | heat = -6.992 kT | DeltaE = -8.519 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.343 kT | heat = 93.460 kT | DeltaE = 95.804 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.230 kT | heat = -38.506 kT | DeltaE = -36.275 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 23.076 kT | heat = 23.306 kT | DeltaE = 46.380 20.448 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.690 kT | heat = 1.884 kT | DeltaE = 2.574 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.683 kT | heat = -23.972 kT | DeltaE = -23.290 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.746 kT | heat = -2.667 kT | DeltaE = -1.920 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.180 kT | heat = 24.007 kT | DeltaE = 26.187 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.133 kT | heat = 11.798 kT | DeltaE = 13.932 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.394 kT | heat = 84.472 kT | DeltaE = 85.867 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.583 kT | heat = 77.152 kT | DeltaE = 81.736 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.517 kT | heat = 8.276 kT | DeltaE = 9.794 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.149 kT | heat = 1.223 kT | DeltaE = 6.374 timestep = 4.000 fs | nsteps = 512 | pseudowork = 10.844 kT | heat = -1.506 kT | DeltaE = 9.340 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 14.397 kT | heat = 55.940 kT | DeltaE = 70.339 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 29.582 kT | heat = -6.309 kT | DeltaE = 23.276 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 54.916 kT | heat = 14.414 kT | DeltaE = 69.339 20.096 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.929 kT | heat = 0.899 kT | DeltaE = 2.828 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.293 kT | heat = -18.284 kT | DeltaE = -14.992 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.326 kT | heat = -11.231 kT | DeltaE = -9.905 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.547 kT | heat = -42.685 kT | DeltaE = -39.138 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.999 kT | heat = 4.814 kT | DeltaE = 9.814 timestep = 5.000 fs | nsteps = 32 | pseudowork = 9.013 kT | heat = -39.611 kT | DeltaE = -30.598 timestep = 5.000 fs | nsteps = 64 | pseudowork = 10.245 kT | heat = 71.355 kT | DeltaE = 81.600 timestep = 5.000 fs | nsteps = 128 | pseudowork = 14.470 kT | heat = 103.553 kT | DeltaE = 118.024 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.179 kT | heat = 5.160 kT | DeltaE = 18.340 timestep = 5.000 fs | nsteps = 512 | pseudowork = 28.537 kT | heat = 40.574 kT | DeltaE = 69.112 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 41.197 kT | heat = -54.077 kT | DeltaE = -12.879 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 74.508 kT | heat = -8.490 kT | DeltaE = 66.017 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 168.373 kT | heat = -196.249 kT | DeltaE = -27.875 20.066 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 8.703 kT | heat = 15.046 kT | DeltaE = 23.749 timestep = 6.000 fs | nsteps = 2 | pseudowork = 10.174 kT | heat = 40.633 kT | DeltaE = 50.808 timestep = 6.000 fs | nsteps = 4 | pseudowork = 10.685 kT | heat = 43.600 kT | DeltaE = 54.286 timestep = 6.000 fs | nsteps = 8 | pseudowork = 9.461 kT | heat = 37.770 kT | DeltaE = 47.232 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.402 kT | heat = -24.505 kT | DeltaE = -18.102 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.817 kT | heat = 55.231 kT | DeltaE = 69.049 timestep = 6.000 fs | nsteps = 64 | pseudowork = 18.270 kT | heat = 44.333 kT | DeltaE = 62.604 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.077 kT | heat = 29.639 kT | DeltaE = 56.717 timestep = 6.000 fs | nsteps = 256 | pseudowork = 55.957 kT | heat = 2.350 kT | DeltaE = 58.310 timestep = 6.000 fs | nsteps = 512 | pseudowork = 84.702 kT | heat = -8.845 kT | DeltaE = 75.860 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 173.960 kT | heat = -56.114 kT | DeltaE = 117.849 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 345.347 kT | heat = -165.746 kT | DeltaE = 179.608 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 597.671 kT | heat = -556.807 kT | DeltaE = 40.874 20.427 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 12.638 kT | heat = 12.735 kT | DeltaE = 25.373 timestep = 7.000 fs | nsteps = 2 | pseudowork = 17.296 kT | heat = 0.049 kT | DeltaE = 17.345 timestep = 7.000 fs | nsteps = 4 | pseudowork = 16.376 kT | heat = 32.311 kT | DeltaE = 48.688 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.843 kT | heat = 72.643 kT | DeltaE = 86.487 timestep = 7.000 fs | nsteps = 16 | pseudowork = 23.355 kT | heat = -7.225 kT | DeltaE = 16.129 timestep = 7.000 fs | nsteps = 32 | pseudowork = 23.149 kT | heat = 43.314 kT | DeltaE = 66.463 timestep = 7.000 fs | nsteps = 64 | pseudowork = 37.659 kT | heat = 21.454 kT | DeltaE = 59.113 timestep = 7.000 fs | nsteps = 128 | pseudowork = 56.396 kT | heat = 32.364 kT | DeltaE = 88.759 timestep = 7.000 fs | nsteps = 256 | pseudowork = 93.210 kT | heat = -21.047 kT | DeltaE = 72.160 timestep = 7.000 fs | nsteps = 512 | pseudowork = 173.619 kT | heat = -99.438 kT | DeltaE = 74.181 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 372.781 kT | heat = -335.092 kT | DeltaE = 37.685 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 715.732 kT | heat = -629.249 kT | DeltaE = 86.480 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1500.210 kT | heat = -1375.446 kT | DeltaE = 124.763 20.075 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.935 kT | heat = -19.337 kT | DeltaE = 2.598 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.573 kT | heat = 30.659 kT | DeltaE = 51.232 timestep = 8.000 fs | nsteps = 4 | pseudowork = 30.258 kT | heat = 18.889 kT | DeltaE = 49.147 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.713 kT | heat = -23.838 kT | DeltaE = 6.875 timestep = 8.000 fs | nsteps = 16 | pseudowork = 52.004 kT | heat = 44.826 kT | DeltaE = 96.831 timestep = 8.000 fs | nsteps = 32 | pseudowork = 59.297 kT | heat = -0.140 kT | DeltaE = 59.156 timestep = 8.000 fs | nsteps = 64 | pseudowork = 92.798 kT | heat = 4.468 kT | DeltaE = 97.266 timestep = 8.000 fs | nsteps = 128 | pseudowork = 163.157 kT | heat = -20.943 kT | DeltaE = 142.215 timestep = 8.000 fs | nsteps = 256 | pseudowork = 307.507 kT | heat = -154.456 kT | DeltaE = 153.052 timestep = 8.000 fs | nsteps = 512 | pseudowork = 577.034 kT | heat = -474.104 kT | DeltaE = 102.929 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1066.073 kT | heat = -964.038 kT | DeltaE = 102.033 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2179.186 kT | heat = -2037.329 kT | DeltaE = 141.848 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4058.318 kT | heat = -3943.801 kT | DeltaE = 114.519 20.068 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 47.254 kT | heat = 30.467 kT | DeltaE = 77.721 timestep = 9.000 fs | nsteps = 2 | pseudowork = 45.414 kT | heat = 40.396 kT | DeltaE = 85.810 timestep = 9.000 fs | nsteps = 4 | pseudowork = 58.050 kT | heat = 87.012 kT | DeltaE = 145.062 timestep = 9.000 fs | nsteps = 8 | pseudowork = 63.809 kT | heat = 64.835 kT | DeltaE = 128.644 timestep = 9.000 fs | nsteps = 16 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 32 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.343 s 242.404 s elapsed this iteration GHMC sample 104 / 1000 | accepted 9884 / 10000 (98.840 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.009 kT | heat = 3.574 kT | DeltaE = 3.583 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.006 kT | heat = -12.288 kT | DeltaE = -12.282 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.037 kT | heat = -13.894 kT | DeltaE = -13.931 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.018 kT | heat = -12.303 kT | DeltaE = -12.286 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.234 kT | heat = -13.969 kT | DeltaE = -13.736 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.570 kT | heat = -58.336 kT | DeltaE = -57.766 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.440 kT | heat = -24.589 kT | DeltaE = -24.149 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.629 kT | heat = -60.920 kT | DeltaE = -61.552 timestep = 0.500 fs | nsteps = 256 | pseudowork = -0.841 kT | heat = -20.117 kT | DeltaE = -20.961 timestep = 0.500 fs | nsteps = 512 | pseudowork = -2.197 kT | heat = -67.882 kT | DeltaE = -70.082 timestep = 0.500 fs | nsteps = 1024 | pseudowork = -0.929 kT | heat = -22.652 kT | DeltaE = -23.583 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 4.199 kT | heat = 32.994 kT | DeltaE = 37.198 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 12.082 kT | heat = -34.637 kT | DeltaE = -22.546 20.068 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.005 kT | heat = -22.346 kT | DeltaE = -22.341 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.001 kT | heat = -25.770 kT | DeltaE = -25.768 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.017 kT | heat = -36.780 kT | DeltaE = -36.763 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.003 kT | heat = -39.616 kT | DeltaE = -39.619 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.074 kT | heat = -84.437 kT | DeltaE = -84.510 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.071 kT | heat = -37.610 kT | DeltaE = -37.538 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.384 kT | heat = -68.438 kT | DeltaE = -68.053 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.475 kT | heat = -20.210 kT | DeltaE = -19.734 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.195 kT | heat = -75.729 kT | DeltaE = -74.535 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.685 kT | heat = -50.663 kT | DeltaE = -48.977 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.056 kT | heat = -128.191 kT | DeltaE = -128.244 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.569 kT | heat = -38.058 kT | DeltaE = -34.486 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 8.035 kT | heat = -74.692 kT | DeltaE = -66.651 20.061 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.081 kT | heat = -1.411 kT | DeltaE = -1.492 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.089 kT | heat = -16.401 kT | DeltaE = -16.491 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.078 kT | heat = -24.058 kT | DeltaE = -24.136 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.083 kT | heat = -50.214 kT | DeltaE = -50.131 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.032 kT | heat = -43.186 kT | DeltaE = -43.155 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.375 kT | heat = -34.425 kT | DeltaE = -34.051 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.525 kT | heat = -43.184 kT | DeltaE = -42.659 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.236 kT | heat = 5.538 kT | DeltaE = 5.775 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.140 kT | heat = -45.124 kT | DeltaE = -45.264 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.421 kT | heat = -49.888 kT | DeltaE = -49.466 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.823 kT | heat = -41.077 kT | DeltaE = -41.896 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.575 kT | heat = -33.610 kT | DeltaE = -34.181 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.348 kT | heat = 40.656 kT | DeltaE = 39.311 20.409 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.165 kT | heat = -9.364 kT | DeltaE = -9.529 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.147 kT | heat = -12.603 kT | DeltaE = -12.751 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.173 kT | heat = -29.230 kT | DeltaE = -29.057 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.782 kT | heat = 39.987 kT | DeltaE = 40.769 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.369 kT | heat = 25.658 kT | DeltaE = 26.026 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.177 kT | heat = -63.634 kT | DeltaE = -63.458 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.487 kT | heat = -82.679 kT | DeltaE = -83.166 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.149 kT | heat = 27.575 kT | DeltaE = 27.425 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.201 kT | heat = -61.125 kT | DeltaE = -62.327 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.390 kT | heat = 39.620 kT | DeltaE = 38.230 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -5.245 kT | heat = 45.254 kT | DeltaE = 40.011 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -8.905 kT | heat = 42.562 kT | DeltaE = 33.656 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -6.708 kT | heat = 5.900 kT | DeltaE = -0.809 20.143 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.305 kT | heat = -38.540 kT | DeltaE = -38.845 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.304 kT | heat = -30.391 kT | DeltaE = -30.696 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.611 kT | heat = -11.451 kT | DeltaE = -10.840 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.044 kT | heat = 14.013 kT | DeltaE = 14.056 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.092 kT | heat = -85.470 kT | DeltaE = -85.562 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.127 kT | heat = -0.831 kT | DeltaE = -0.705 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.340 kT | heat = -46.369 kT | DeltaE = -47.709 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.325 kT | heat = -10.890 kT | DeltaE = -12.215 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.287 kT | heat = 77.668 kT | DeltaE = 77.381 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.839 kT | heat = -83.286 kT | DeltaE = -85.125 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.110 kT | heat = -54.639 kT | DeltaE = -54.748 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.537 kT | heat = -41.707 kT | DeltaE = -40.175 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.061 kT | heat = 44.942 kT | DeltaE = 46.996 20.095 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.213 kT | heat = -13.732 kT | DeltaE = -13.945 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.001 kT | heat = -36.604 kT | DeltaE = -36.603 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.754 kT | heat = -13.628 kT | DeltaE = -12.875 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.496 kT | heat = -33.295 kT | DeltaE = -32.799 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.094 kT | heat = -52.621 kT | DeltaE = -52.527 timestep = 3.000 fs | nsteps = 32 | pseudowork = 2.082 kT | heat = 3.604 kT | DeltaE = 5.686 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.008 kT | heat = -79.912 kT | DeltaE = -78.905 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.270 kT | heat = -4.789 kT | DeltaE = -2.518 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.437 kT | heat = -13.489 kT | DeltaE = -10.051 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.401 kT | heat = -23.768 kT | DeltaE = -22.363 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.722 kT | heat = 24.230 kT | DeltaE = 28.955 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.250 kT | heat = -24.252 kT | DeltaE = -22.000 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 5.995 kT | heat = 13.121 kT | DeltaE = 19.122 20.452 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.465 kT | heat = -11.694 kT | DeltaE = -12.159 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.985 kT | heat = -50.574 kT | DeltaE = -49.590 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.802 kT | heat = -18.592 kT | DeltaE = -16.789 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.231 kT | heat = 19.969 kT | DeltaE = 22.200 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.726 kT | heat = -42.221 kT | DeltaE = -41.495 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.130 kT | heat = -19.585 kT | DeltaE = -18.455 timestep = 4.000 fs | nsteps = 64 | pseudowork = -0.280 kT | heat = -7.055 kT | DeltaE = -7.335 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.112 kT | heat = -25.710 kT | DeltaE = -24.598 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.659 kT | heat = -47.163 kT | DeltaE = -45.504 timestep = 4.000 fs | nsteps = 512 | pseudowork = 1.182 kT | heat = -34.076 kT | DeltaE = -32.893 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.825 kT | heat = -38.827 kT | DeltaE = -27.999 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 21.369 kT | heat = 58.943 kT | DeltaE = 80.318 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 59.101 kT | heat = -55.308 kT | DeltaE = 3.791 20.091 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.793 kT | heat = -68.161 kT | DeltaE = -67.369 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.312 kT | heat = -70.699 kT | DeltaE = -67.387 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.202 kT | heat = -60.968 kT | DeltaE = -60.766 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.169 kT | heat = -13.898 kT | DeltaE = -12.729 timestep = 5.000 fs | nsteps = 16 | pseudowork = 6.098 kT | heat = 89.955 kT | DeltaE = 96.052 timestep = 5.000 fs | nsteps = 32 | pseudowork = 7.492 kT | heat = -15.107 kT | DeltaE = -7.615 timestep = 5.000 fs | nsteps = 64 | pseudowork = 10.240 kT | heat = 12.975 kT | DeltaE = 23.216 timestep = 5.000 fs | nsteps = 128 | pseudowork = 14.756 kT | heat = -0.747 kT | DeltaE = 14.009 timestep = 5.000 fs | nsteps = 256 | pseudowork = 17.583 kT | heat = 58.865 kT | DeltaE = 76.448 timestep = 5.000 fs | nsteps = 512 | pseudowork = 29.234 kT | heat = -46.488 kT | DeltaE = -17.251 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 50.397 kT | heat = -47.938 kT | DeltaE = 2.462 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 92.833 kT | heat = -92.246 kT | DeltaE = 0.594 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 200.993 kT | heat = -188.436 kT | DeltaE = 12.560 20.083 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.485 kT | heat = -10.656 kT | DeltaE = -8.170 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.528 kT | heat = -32.765 kT | DeltaE = -27.236 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.944 kT | heat = -14.018 kT | DeltaE = -7.075 timestep = 6.000 fs | nsteps = 8 | pseudowork = -2.126 kT | heat = 5.319 kT | DeltaE = 3.192 timestep = 6.000 fs | nsteps = 16 | pseudowork = 11.621 kT | heat = 33.745 kT | DeltaE = 45.366 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.944 kT | heat = 20.963 kT | DeltaE = 31.908 timestep = 6.000 fs | nsteps = 64 | pseudowork = 10.311 kT | heat = -10.680 kT | DeltaE = -0.369 timestep = 6.000 fs | nsteps = 128 | pseudowork = 19.206 kT | heat = -17.760 kT | DeltaE = 1.446 timestep = 6.000 fs | nsteps = 256 | pseudowork = 25.571 kT | heat = -43.809 kT | DeltaE = -18.236 timestep = 6.000 fs | nsteps = 512 | pseudowork = 56.277 kT | heat = -170.555 kT | DeltaE = -114.279 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 154.486 kT | heat = -206.484 kT | DeltaE = -51.998 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 276.868 kT | heat = -197.185 kT | DeltaE = 79.684 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 557.553 kT | heat = -478.798 kT | DeltaE = 78.757 20.441 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.462 kT | heat = -34.681 kT | DeltaE = -26.219 timestep = 7.000 fs | nsteps = 2 | pseudowork = 15.266 kT | heat = 1.672 kT | DeltaE = 16.937 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.398 kT | heat = 1.696 kT | DeltaE = 14.094 timestep = 7.000 fs | nsteps = 8 | pseudowork = 14.007 kT | heat = -14.185 kT | DeltaE = -0.178 timestep = 7.000 fs | nsteps = 16 | pseudowork = 16.577 kT | heat = 16.476 kT | DeltaE = 33.053 timestep = 7.000 fs | nsteps = 32 | pseudowork = 24.599 kT | heat = 50.887 kT | DeltaE = 75.487 timestep = 7.000 fs | nsteps = 64 | pseudowork = 25.739 kT | heat = -63.672 kT | DeltaE = -37.933 timestep = 7.000 fs | nsteps = 128 | pseudowork = 58.575 kT | heat = 16.357 kT | DeltaE = 74.934 timestep = 7.000 fs | nsteps = 256 | pseudowork = 84.877 kT | heat = -65.926 kT | DeltaE = 18.952 timestep = 7.000 fs | nsteps = 512 | pseudowork = 170.056 kT | heat = -199.309 kT | DeltaE = -29.252 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 348.102 kT | heat = -239.527 kT | DeltaE = 108.577 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 713.273 kT | heat = -663.178 kT | DeltaE = 50.091 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1416.690 kT | heat = -1355.874 kT | DeltaE = 60.818 20.100 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 18.532 kT | heat = -3.658 kT | DeltaE = 14.874 timestep = 8.000 fs | nsteps = 2 | pseudowork = 24.336 kT | heat = 37.646 kT | DeltaE = 61.982 timestep = 8.000 fs | nsteps = 4 | pseudowork = 31.253 kT | heat = -0.962 kT | DeltaE = 30.292 timestep = 8.000 fs | nsteps = 8 | pseudowork = 19.943 kT | heat = -48.248 kT | DeltaE = -28.305 timestep = 8.000 fs | nsteps = 16 | pseudowork = 41.630 kT | heat = 25.479 kT | DeltaE = 67.109 timestep = 8.000 fs | nsteps = 32 | pseudowork = 51.639 kT | heat = -16.358 kT | DeltaE = 35.281 timestep = 8.000 fs | nsteps = 64 | pseudowork = 82.241 kT | heat = -65.486 kT | DeltaE = 16.755 timestep = 8.000 fs | nsteps = 128 | pseudowork = 157.019 kT | heat = -147.291 kT | DeltaE = 9.728 timestep = 8.000 fs | nsteps = 256 | pseudowork = 305.183 kT | heat = -230.970 kT | DeltaE = 74.215 timestep = 8.000 fs | nsteps = 512 | pseudowork = 564.303 kT | heat = -440.924 kT | DeltaE = 123.380 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1127.083 kT | heat = -1001.088 kT | DeltaE = 125.995 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2149.682 kT | heat = -2062.640 kT | DeltaE = 87.043 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4043.278 kT | heat = -3959.763 kT | DeltaE = 83.518 20.068 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 61.851 kT | heat = -12.469 kT | DeltaE = 49.382 timestep = 9.000 fs | nsteps = 2 | pseudowork = 26.219 kT | heat = -48.205 kT | DeltaE = -21.986 timestep = 9.000 fs | nsteps = 4 | pseudowork = 43.765 kT | heat = 29.968 kT | DeltaE = 73.733 timestep = 9.000 fs | nsteps = 8 | pseudowork = 52.452 kT | heat = 22.403 kT | DeltaE = 74.855 timestep = 9.000 fs | nsteps = 16 | pseudowork = 76.203 kT | heat = 62.743 kT | DeltaE = 138.946 timestep = 9.000 fs | nsteps = 32 | pseudowork = 126.060 kT | heat = -2.669 kT | DeltaE = 123.392 timestep = 9.000 fs | nsteps = 64 | pseudowork = 209.647 kT | heat = -129.249 kT | DeltaE = 80.399 timestep = 9.000 fs | nsteps = 128 | pseudowork = 373.321 kT | heat = -178.705 kT | DeltaE = 194.615 timestep = 9.000 fs | nsteps = 256 | pseudowork = 765.060 kT | heat = -577.959 kT | DeltaE = 187.100 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1490.678 kT | heat = -1347.629 kT | DeltaE = 143.048 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.368 s 242.615 s elapsed this iteration GHMC sample 105 / 1000 | accepted 9876 / 10000 (98.760 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.009 kT | heat = -8.059 kT | DeltaE = -8.049 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.016 kT | heat = -5.172 kT | DeltaE = -5.157 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.002 kT | heat = -11.818 kT | DeltaE = -11.821 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.095 kT | heat = -7.108 kT | DeltaE = -7.203 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.229 kT | heat = -29.683 kT | DeltaE = -29.911 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.277 kT | heat = 6.795 kT | DeltaE = 6.518 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.098 kT | heat = 64.769 kT | DeltaE = 64.671 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.604 kT | heat = 26.257 kT | DeltaE = 26.861 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.606 kT | heat = 11.193 kT | DeltaE = 11.797 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.116 kT | heat = -31.080 kT | DeltaE = -28.968 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.666 kT | heat = 47.841 kT | DeltaE = 51.503 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.861 kT | heat = -7.720 kT | DeltaE = 4.141 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 18.994 kT | heat = 8.256 kT | DeltaE = 27.244 20.102 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.012 kT | heat = -16.343 kT | DeltaE = -16.330 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.013 kT | heat = 1.302 kT | DeltaE = 1.316 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.023 kT | heat = 5.281 kT | DeltaE = 5.305 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.098 kT | heat = 48.734 kT | DeltaE = 48.832 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.166 kT | heat = 42.216 kT | DeltaE = 42.383 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.351 kT | heat = 29.949 kT | DeltaE = 30.301 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.862 kT | heat = -82.751 kT | DeltaE = -81.887 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.875 kT | heat = -54.028 kT | DeltaE = -53.150 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.754 kT | heat = 27.034 kT | DeltaE = 26.282 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.553 kT | heat = -1.586 kT | DeltaE = -2.137 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.818 kT | heat = -36.022 kT | DeltaE = -35.202 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.006 kT | heat = -27.274 kT | DeltaE = -24.265 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.232 kT | heat = -8.782 kT | DeltaE = -2.542 20.451 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.037 kT | heat = -6.833 kT | DeltaE = -6.870 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.084 kT | heat = -11.374 kT | DeltaE = -11.459 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.160 kT | heat = -30.570 kT | DeltaE = -30.730 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.354 kT | heat = -47.358 kT | DeltaE = -47.711 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.549 kT | heat = -61.673 kT | DeltaE = -62.221 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.273 kT | heat = -12.286 kT | DeltaE = -12.559 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.098 kT | heat = -33.288 kT | DeltaE = -33.189 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.057 kT | heat = -28.092 kT | DeltaE = -28.035 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.447 kT | heat = 34.319 kT | DeltaE = 32.872 timestep = 1.500 fs | nsteps = 512 | pseudowork = -2.472 kT | heat = -49.627 kT | DeltaE = -52.099 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -3.617 kT | heat = -20.285 kT | DeltaE = -23.904 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -6.131 kT | heat = 77.102 kT | DeltaE = 70.968 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -7.043 kT | heat = 74.397 kT | DeltaE = 67.352 20.095 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.002 kT | heat = 26.169 kT | DeltaE = 26.171 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.074 kT | heat = 13.614 kT | DeltaE = 13.540 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.206 kT | heat = -5.786 kT | DeltaE = -5.581 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.013 kT | heat = -14.762 kT | DeltaE = -14.749 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.015 kT | heat = -12.442 kT | DeltaE = -12.427 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.074 kT | heat = -12.731 kT | DeltaE = -12.657 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.442 kT | heat = -9.677 kT | DeltaE = -10.119 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.008 kT | heat = -5.023 kT | DeltaE = -5.015 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.967 kT | heat = 13.330 kT | DeltaE = 14.295 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.840 kT | heat = 14.882 kT | DeltaE = 15.720 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 2.268 kT | heat = 0.826 kT | DeltaE = 3.094 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 5.043 kT | heat = 72.068 kT | DeltaE = 77.111 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 1.085 kT | heat = -9.287 kT | DeltaE = -8.202 20.033 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.228 kT | heat = 9.878 kT | DeltaE = 9.649 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.185 kT | heat = 12.037 kT | DeltaE = 11.852 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.569 kT | heat = -3.010 kT | DeltaE = -2.441 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.144 kT | heat = -4.141 kT | DeltaE = -3.997 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.593 kT | heat = 52.601 kT | DeltaE = 53.193 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.313 kT | heat = -18.598 kT | DeltaE = -18.912 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.455 kT | heat = -32.076 kT | DeltaE = -32.531 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.247 kT | heat = 5.700 kT | DeltaE = 5.947 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.122 kT | heat = -15.670 kT | DeltaE = -15.549 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.318 kT | heat = 60.759 kT | DeltaE = 60.444 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.292 kT | heat = 88.331 kT | DeltaE = 88.625 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.424 kT | heat = -1.548 kT | DeltaE = -0.126 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.600 kT | heat = 113.326 kT | DeltaE = 113.923 20.383 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.024 kT | heat = 25.520 kT | DeltaE = 25.496 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.258 kT | heat = 26.627 kT | DeltaE = 26.885 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.213 kT | heat = 3.905 kT | DeltaE = 4.119 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.247 kT | heat = -12.920 kT | DeltaE = -13.167 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.070 kT | heat = -59.927 kT | DeltaE = -59.997 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.188 kT | heat = -23.291 kT | DeltaE = -23.479 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.238 kT | heat = -11.536 kT | DeltaE = -11.298 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.199 kT | heat = 12.731 kT | DeltaE = 12.928 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.227 kT | heat = 92.756 kT | DeltaE = 92.981 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.345 kT | heat = 102.769 kT | DeltaE = 103.114 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.719 kT | heat = -26.247 kT | DeltaE = -24.527 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.637 kT | heat = 61.246 kT | DeltaE = 63.883 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -2.908 kT | heat = 33.234 kT | DeltaE = 30.332 20.077 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.807 kT | heat = 12.442 kT | DeltaE = 13.249 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.410 kT | heat = 54.462 kT | DeltaE = 56.872 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.825 kT | heat = 24.392 kT | DeltaE = 26.217 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.942 kT | heat = 73.899 kT | DeltaE = 76.842 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.162 kT | heat = 78.459 kT | DeltaE = 78.622 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.019 kT | heat = 7.927 kT | DeltaE = 7.946 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.868 kT | heat = 48.351 kT | DeltaE = 50.218 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.031 kT | heat = 44.448 kT | DeltaE = 46.479 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.816 kT | heat = 50.392 kT | DeltaE = 55.207 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.936 kT | heat = 48.100 kT | DeltaE = 58.033 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 5.475 kT | heat = 111.904 kT | DeltaE = 117.375 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 26.664 kT | heat = 27.019 kT | DeltaE = 53.679 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 59.939 kT | heat = 79.681 kT | DeltaE = 139.614 20.093 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.030 kT | heat = 13.820 kT | DeltaE = 13.790 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.693 kT | heat = -0.897 kT | DeltaE = 0.797 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.517 kT | heat = 13.001 kT | DeltaE = 13.518 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.288 kT | heat = 21.541 kT | DeltaE = 23.829 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.418 kT | heat = 19.570 kT | DeltaE = 22.988 timestep = 5.000 fs | nsteps = 32 | pseudowork = 1.460 kT | heat = 12.966 kT | DeltaE = 14.425 timestep = 5.000 fs | nsteps = 64 | pseudowork = 11.164 kT | heat = 11.570 kT | DeltaE = 22.733 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.777 kT | heat = -16.122 kT | DeltaE = -9.346 timestep = 5.000 fs | nsteps = 256 | pseudowork = 17.458 kT | heat = 22.318 kT | DeltaE = 39.775 timestep = 5.000 fs | nsteps = 512 | pseudowork = 27.916 kT | heat = 92.617 kT | DeltaE = 120.529 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 36.295 kT | heat = 9.948 kT | DeltaE = 46.238 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 75.571 kT | heat = 78.048 kT | DeltaE = 153.613 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 160.050 kT | heat = -140.103 kT | DeltaE = 19.944 20.444 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.167 kT | heat = 48.038 kT | DeltaE = 51.205 timestep = 6.000 fs | nsteps = 2 | pseudowork = 9.350 kT | heat = 66.062 kT | DeltaE = 75.412 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.234 kT | heat = -1.058 kT | DeltaE = 2.176 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.513 kT | heat = 23.711 kT | DeltaE = 27.225 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.404 kT | heat = 25.965 kT | DeltaE = 35.369 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.810 kT | heat = 29.469 kT | DeltaE = 40.279 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.258 kT | heat = 91.509 kT | DeltaE = 106.767 timestep = 6.000 fs | nsteps = 128 | pseudowork = 20.251 kT | heat = 70.627 kT | DeltaE = 90.877 timestep = 6.000 fs | nsteps = 256 | pseudowork = 47.288 kT | heat = 68.072 kT | DeltaE = 115.359 timestep = 6.000 fs | nsteps = 512 | pseudowork = 90.003 kT | heat = -16.292 kT | DeltaE = 73.710 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 141.592 kT | heat = -59.260 kT | DeltaE = 82.329 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 269.801 kT | heat = -242.491 kT | DeltaE = 27.303 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 534.067 kT | heat = -382.101 kT | DeltaE = 151.957 20.084 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 15.636 kT | heat = 19.341 kT | DeltaE = 34.977 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.941 kT | heat = 33.031 kT | DeltaE = 45.972 timestep = 7.000 fs | nsteps = 4 | pseudowork = 5.844 kT | heat = 14.837 kT | DeltaE = 20.681 timestep = 7.000 fs | nsteps = 8 | pseudowork = 0.712 kT | heat = 12.058 kT | DeltaE = 12.770 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.426 kT | heat = 98.959 kT | DeltaE = 117.385 timestep = 7.000 fs | nsteps = 32 | pseudowork = 18.689 kT | heat = 80.566 kT | DeltaE = 99.256 timestep = 7.000 fs | nsteps = 64 | pseudowork = 29.489 kT | heat = 96.753 kT | DeltaE = 126.243 timestep = 7.000 fs | nsteps = 128 | pseudowork = 60.471 kT | heat = 59.287 kT | DeltaE = 119.760 timestep = 7.000 fs | nsteps = 256 | pseudowork = 105.423 kT | heat = 67.213 kT | DeltaE = 172.640 timestep = 7.000 fs | nsteps = 512 | pseudowork = 208.661 kT | heat = -102.398 kT | DeltaE = 106.267 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 385.867 kT | heat = -241.357 kT | DeltaE = 144.514 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 746.148 kT | heat = -571.510 kT | DeltaE = 174.646 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1512.973 kT | heat = -1351.980 kT | DeltaE = 160.995 20.093 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 22.374 kT | heat = -2.151 kT | DeltaE = 20.222 timestep = 8.000 fs | nsteps = 2 | pseudowork = 19.397 kT | heat = 0.609 kT | DeltaE = 20.006 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.347 kT | heat = 46.496 kT | DeltaE = 69.843 timestep = 8.000 fs | nsteps = 8 | pseudowork = 37.999 kT | heat = 117.207 kT | DeltaE = 155.206 timestep = 8.000 fs | nsteps = 16 | pseudowork = 49.542 kT | heat = 101.293 kT | DeltaE = 150.835 timestep = 8.000 fs | nsteps = 32 | pseudowork = 51.109 kT | heat = 94.841 kT | DeltaE = 145.950 timestep = 8.000 fs | nsteps = 64 | pseudowork = 91.642 kT | heat = 46.225 kT | DeltaE = 137.867 timestep = 8.000 fs | nsteps = 128 | pseudowork = 187.195 kT | heat = -39.503 kT | DeltaE = 147.691 timestep = 8.000 fs | nsteps = 256 | pseudowork = 344.526 kT | heat = -175.889 kT | DeltaE = 168.636 timestep = 8.000 fs | nsteps = 512 | pseudowork = 613.253 kT | heat = -487.756 kT | DeltaE = 125.494 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1121.769 kT | heat = -890.405 kT | DeltaE = 231.359 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2065.195 kT | heat = -1934.596 kT | DeltaE = 130.595 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4065.706 kT | heat = -3862.222 kT | DeltaE = 203.477 20.455 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 38.648 kT | heat = -18.928 kT | DeltaE = 19.720 timestep = 9.000 fs | nsteps = 2 | pseudowork = 35.934 kT | heat = 20.470 kT | DeltaE = 56.404 timestep = 9.000 fs | nsteps = 4 | pseudowork = 50.476 kT | heat = 47.681 kT | DeltaE = 98.157 timestep = 9.000 fs | nsteps = 8 | pseudowork = 77.098 kT | heat = 88.189 kT | DeltaE = 165.288 timestep = 9.000 fs | nsteps = 16 | pseudowork = 81.774 kT | heat = 50.845 kT | DeltaE = 132.619 timestep = 9.000 fs | nsteps = 32 | pseudowork = 142.060 kT | heat = 80.158 kT | DeltaE = 222.218 timestep = 9.000 fs | nsteps = 64 | pseudowork = 230.431 kT | heat = -20.934 kT | DeltaE = 209.498 timestep = 9.000 fs | nsteps = 128 | pseudowork = 456.701 kT | heat = -236.577 kT | DeltaE = 220.125 timestep = 9.000 fs | nsteps = 256 | pseudowork = 808.874 kT | heat = -607.183 kT | DeltaE = 201.691 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1459.981 kT | heat = -1284.884 kT | DeltaE = 175.096 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.011 s 242.557 s elapsed this iteration GHMC sample 106 / 1000 | accepted 9888 / 10000 (98.880 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.017 kT | heat = -9.869 kT | DeltaE = -9.852 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.010 kT | heat = -16.108 kT | DeltaE = -16.098 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.012 kT | heat = -13.688 kT | DeltaE = -13.676 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.019 kT | heat = -13.326 kT | DeltaE = -13.345 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.063 kT | heat = -8.466 kT | DeltaE = -8.404 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.211 kT | heat = 4.067 kT | DeltaE = 4.278 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.320 kT | heat = 0.188 kT | DeltaE = 0.506 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.310 kT | heat = 47.681 kT | DeltaE = 48.989 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.306 kT | heat = 12.607 kT | DeltaE = 13.912 timestep = 0.500 fs | nsteps = 512 | pseudowork = 0.738 kT | heat = 20.797 kT | DeltaE = 21.534 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.655 kT | heat = 5.412 kT | DeltaE = 10.066 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.754 kT | heat = -63.308 kT | DeltaE = -51.558 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 22.310 kT | heat = -31.280 kT | DeltaE = -8.968 20.137 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.030 kT | heat = 22.532 kT | DeltaE = 22.562 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.026 kT | heat = 27.946 kT | DeltaE = 27.973 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.010 kT | heat = 15.747 kT | DeltaE = 15.738 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.001 kT | heat = 1.756 kT | DeltaE = 1.755 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.137 kT | heat = 8.788 kT | DeltaE = 8.926 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.258 kT | heat = 2.974 kT | DeltaE = 3.234 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.267 kT | heat = 32.012 kT | DeltaE = 32.280 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.573 kT | heat = -6.081 kT | DeltaE = -5.507 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.861 kT | heat = 27.245 kT | DeltaE = 28.107 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.747 kT | heat = 48.718 kT | DeltaE = 49.466 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.515 kT | heat = -1.073 kT | DeltaE = 0.444 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.654 kT | heat = -12.612 kT | DeltaE = -10.953 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.103 kT | heat = 17.306 kT | DeltaE = 22.418 20.437 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.027 kT | heat = 17.396 kT | DeltaE = 17.423 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.090 kT | heat = 6.927 kT | DeltaE = 7.018 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.074 kT | heat = -5.971 kT | DeltaE = -5.896 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.086 kT | heat = -3.513 kT | DeltaE = -3.427 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.429 kT | heat = 29.003 kT | DeltaE = 29.432 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.272 kT | heat = -16.593 kT | DeltaE = -16.322 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.233 kT | heat = -46.682 kT | DeltaE = -46.452 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.835 kT | heat = 36.832 kT | DeltaE = 37.664 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.551 kT | heat = 63.191 kT | DeltaE = 63.738 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.617 kT | heat = 22.383 kT | DeltaE = 23.994 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.561 kT | heat = 41.041 kT | DeltaE = 42.595 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.759 kT | heat = 4.282 kT | DeltaE = 6.034 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 2.642 kT | heat = 58.924 kT | DeltaE = 61.557 20.072 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.010 kT | heat = 8.056 kT | DeltaE = 8.066 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.068 kT | heat = 3.983 kT | DeltaE = 4.052 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.301 kT | heat = 8.908 kT | DeltaE = 9.209 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.503 kT | heat = 33.902 kT | DeltaE = 34.405 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.391 kT | heat = -5.039 kT | DeltaE = -4.648 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.043 kT | heat = 2.749 kT | DeltaE = 2.706 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.776 kT | heat = 7.854 kT | DeltaE = 8.630 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.234 kT | heat = -30.845 kT | DeltaE = -31.078 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.038 kT | heat = -10.624 kT | DeltaE = -10.661 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.423 kT | heat = 33.607 kT | DeltaE = 35.030 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.747 kT | heat = -51.233 kT | DeltaE = -50.486 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.361 kT | heat = 117.782 kT | DeltaE = 119.149 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.058 kT | heat = 99.092 kT | DeltaE = 99.039 20.055 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.001 kT | heat = -0.747 kT | DeltaE = -0.746 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.174 kT | heat = 21.961 kT | DeltaE = 22.134 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.473 kT | heat = 36.108 kT | DeltaE = 36.581 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.492 kT | heat = 25.111 kT | DeltaE = 25.603 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.606 kT | heat = 17.535 kT | DeltaE = 18.141 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.784 kT | heat = 58.195 kT | DeltaE = 58.980 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.827 kT | heat = 54.683 kT | DeltaE = 56.511 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.681 kT | heat = 49.602 kT | DeltaE = 50.285 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.863 kT | heat = 67.249 kT | DeltaE = 69.113 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.929 kT | heat = 112.500 kT | DeltaE = 113.428 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.027 kT | heat = 116.305 kT | DeltaE = 116.328 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.596 kT | heat = 84.348 kT | DeltaE = 82.748 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.683 kT | heat = 113.513 kT | DeltaE = 114.199 20.473 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.002 kT | heat = 13.778 kT | DeltaE = 13.779 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.445 kT | heat = -4.081 kT | DeltaE = -3.636 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.734 kT | heat = 6.488 kT | DeltaE = 7.223 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.292 kT | heat = 19.449 kT | DeltaE = 19.741 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.404 kT | heat = -3.690 kT | DeltaE = -3.285 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.474 kT | heat = 7.004 kT | DeltaE = 8.478 timestep = 3.000 fs | nsteps = 64 | pseudowork = 2.108 kT | heat = 39.042 kT | DeltaE = 41.149 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.638 kT | heat = 71.671 kT | DeltaE = 73.309 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.135 kT | heat = 49.525 kT | DeltaE = 50.660 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.432 kT | heat = 8.359 kT | DeltaE = 7.927 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 0.666 kT | heat = 4.059 kT | DeltaE = 4.724 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.250 kT | heat = 64.700 kT | DeltaE = 69.949 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.267 kT | heat = 1.095 kT | DeltaE = 4.361 20.105 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.247 kT | heat = 24.230 kT | DeltaE = 23.983 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.581 kT | heat = 18.689 kT | DeltaE = 20.270 timestep = 4.000 fs | nsteps = 4 | pseudowork = 4.090 kT | heat = 59.277 kT | DeltaE = 63.367 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.601 kT | heat = 65.930 kT | DeltaE = 68.531 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.177 kT | heat = 3.185 kT | DeltaE = 5.362 timestep = 4.000 fs | nsteps = 32 | pseudowork = 4.403 kT | heat = 32.037 kT | DeltaE = 36.440 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.637 kT | heat = 76.386 kT | DeltaE = 80.023 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.929 kT | heat = 1.846 kT | DeltaE = 5.775 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.896 kT | heat = -18.615 kT | DeltaE = -11.720 timestep = 4.000 fs | nsteps = 512 | pseudowork = 16.302 kT | heat = 56.694 kT | DeltaE = 72.994 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 21.441 kT | heat = 66.824 kT | DeltaE = 88.258 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 34.528 kT | heat = 82.087 kT | DeltaE = 116.606 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 63.956 kT | heat = 17.370 kT | DeltaE = 81.315 20.117 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.497 kT | heat = 23.540 kT | DeltaE = 25.036 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.482 kT | heat = 23.983 kT | DeltaE = 28.465 timestep = 5.000 fs | nsteps = 4 | pseudowork = 5.751 kT | heat = 61.103 kT | DeltaE = 66.855 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.125 kT | heat = -5.039 kT | DeltaE = -1.914 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.565 kT | heat = 34.981 kT | DeltaE = 36.545 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.512 kT | heat = 79.203 kT | DeltaE = 82.715 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.432 kT | heat = 12.963 kT | DeltaE = 21.395 timestep = 5.000 fs | nsteps = 128 | pseudowork = 14.211 kT | heat = 37.978 kT | DeltaE = 52.189 timestep = 5.000 fs | nsteps = 256 | pseudowork = 14.876 kT | heat = 6.190 kT | DeltaE = 21.067 timestep = 5.000 fs | nsteps = 512 | pseudowork = 29.011 kT | heat = 0.975 kT | DeltaE = 29.986 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 59.758 kT | heat = 60.464 kT | DeltaE = 120.221 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 86.627 kT | heat = 25.797 kT | DeltaE = 112.422 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 174.433 kT | heat = -36.872 kT | DeltaE = 137.560 20.457 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.973 kT | heat = 16.503 kT | DeltaE = 19.477 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.857 kT | heat = 57.736 kT | DeltaE = 65.593 timestep = 6.000 fs | nsteps = 4 | pseudowork = 12.468 kT | heat = 64.915 kT | DeltaE = 77.383 timestep = 6.000 fs | nsteps = 8 | pseudowork = 13.929 kT | heat = 79.416 kT | DeltaE = 93.345 timestep = 6.000 fs | nsteps = 16 | pseudowork = 11.272 kT | heat = 16.377 kT | DeltaE = 27.649 timestep = 6.000 fs | nsteps = 32 | pseudowork = 12.290 kT | heat = 17.070 kT | DeltaE = 29.361 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.967 kT | heat = 47.793 kT | DeltaE = 63.760 timestep = 6.000 fs | nsteps = 128 | pseudowork = 25.584 kT | heat = -0.873 kT | DeltaE = 24.711 timestep = 6.000 fs | nsteps = 256 | pseudowork = 58.235 kT | heat = 102.019 kT | DeltaE = 160.255 timestep = 6.000 fs | nsteps = 512 | pseudowork = 84.485 kT | heat = -31.630 kT | DeltaE = 52.859 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 136.905 kT | heat = -39.238 kT | DeltaE = 97.671 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 264.480 kT | heat = -129.961 kT | DeltaE = 134.524 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 525.432 kT | heat = -393.027 kT | DeltaE = 132.409 20.140 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 13.626 kT | heat = 56.600 kT | DeltaE = 70.227 timestep = 7.000 fs | nsteps = 2 | pseudowork = 18.262 kT | heat = 43.831 kT | DeltaE = 62.093 timestep = 7.000 fs | nsteps = 4 | pseudowork = 14.515 kT | heat = 46.567 kT | DeltaE = 61.083 timestep = 7.000 fs | nsteps = 8 | pseudowork = 14.899 kT | heat = 58.187 kT | DeltaE = 73.086 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.192 kT | heat = 25.248 kT | DeltaE = 43.441 timestep = 7.000 fs | nsteps = 32 | pseudowork = 33.188 kT | heat = 64.235 kT | DeltaE = 97.424 timestep = 7.000 fs | nsteps = 64 | pseudowork = 44.161 kT | heat = 69.745 kT | DeltaE = 113.906 timestep = 7.000 fs | nsteps = 128 | pseudowork = 68.203 kT | heat = 66.902 kT | DeltaE = 135.106 timestep = 7.000 fs | nsteps = 256 | pseudowork = 113.706 kT | heat = 26.306 kT | DeltaE = 140.014 timestep = 7.000 fs | nsteps = 512 | pseudowork = 202.420 kT | heat = -135.778 kT | DeltaE = 66.644 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 427.373 kT | heat = -270.592 kT | DeltaE = 156.783 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 823.226 kT | heat = -718.714 kT | DeltaE = 104.515 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1492.939 kT | heat = -1372.647 kT | DeltaE = 120.300 20.112 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 32.818 kT | heat = 14.687 kT | DeltaE = 47.505 timestep = 8.000 fs | nsteps = 2 | pseudowork = 31.553 kT | heat = 39.564 kT | DeltaE = 71.117 timestep = 8.000 fs | nsteps = 4 | pseudowork = 24.495 kT | heat = 93.257 kT | DeltaE = 117.752 timestep = 8.000 fs | nsteps = 8 | pseudowork = 26.306 kT | heat = 101.654 kT | DeltaE = 127.959 timestep = 8.000 fs | nsteps = 16 | pseudowork = 56.539 kT | heat = 128.836 kT | DeltaE = 185.376 timestep = 8.000 fs | nsteps = 32 | pseudowork = 72.772 kT | heat = 76.565 kT | DeltaE = 149.336 timestep = 8.000 fs | nsteps = 64 | pseudowork = 98.603 kT | heat = 51.057 kT | DeltaE = 149.661 timestep = 8.000 fs | nsteps = 128 | pseudowork = 192.117 kT | heat = 23.851 kT | DeltaE = 215.970 timestep = 8.000 fs | nsteps = 256 | pseudowork = 319.718 kT | heat = -132.549 kT | DeltaE = 187.170 timestep = 8.000 fs | nsteps = 512 | pseudowork = 537.447 kT | heat = -373.428 kT | DeltaE = 164.020 timestep = 8.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.437 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 50.294 kT | heat = 54.103 kT | DeltaE = 104.397 timestep = 9.000 fs | nsteps = 2 | pseudowork = 60.253 kT | heat = 85.782 kT | DeltaE = 146.036 timestep = 9.000 fs | nsteps = 4 | pseudowork = 53.721 kT | heat = 74.128 kT | DeltaE = 127.849 timestep = 9.000 fs | nsteps = 8 | pseudowork = 73.941 kT | heat = 89.309 kT | DeltaE = 163.250 timestep = 9.000 fs | nsteps = 16 | pseudowork = 114.253 kT | heat = 57.329 kT | DeltaE = 171.583 timestep = 9.000 fs | nsteps = 32 | pseudowork = 138.284 kT | heat = -3.855 kT | DeltaE = 134.429 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.046 s 242.830 s elapsed this iteration GHMC sample 107 / 1000 | accepted 9899 / 10000 (98.990 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = 7.822 kT | DeltaE = 7.815 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.009 kT | heat = 6.602 kT | DeltaE = 6.593 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.039 kT | heat = 2.354 kT | DeltaE = 2.316 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.018 kT | heat = -21.801 kT | DeltaE = -21.783 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.113 kT | heat = -16.389 kT | DeltaE = -16.276 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.658 kT | heat = -80.113 kT | DeltaE = -79.455 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.283 kT | heat = -67.718 kT | DeltaE = -66.435 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.615 kT | heat = -91.512 kT | DeltaE = -89.898 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.995 kT | heat = -49.777 kT | DeltaE = -46.782 timestep = 0.500 fs | nsteps = 512 | pseudowork = 6.571 kT | heat = -123.359 kT | DeltaE = -116.787 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 11.152 kT | heat = -57.022 kT | DeltaE = -45.872 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 19.066 kT | heat = -53.867 kT | DeltaE = -34.804 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 33.240 kT | heat = -103.685 kT | DeltaE = -70.454 20.090 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.019 kT | heat = 11.211 kT | DeltaE = 11.193 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.073 kT | heat = 7.486 kT | DeltaE = 7.413 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.137 kT | heat = 30.708 kT | DeltaE = 30.571 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.162 kT | heat = -5.450 kT | DeltaE = -5.612 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.004 kT | heat = 10.033 kT | DeltaE = 10.029 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.022 kT | heat = -87.622 kT | DeltaE = -87.644 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.722 kT | heat = -43.692 kT | DeltaE = -44.414 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.537 kT | heat = -58.321 kT | DeltaE = -58.859 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.758 kT | heat = -44.650 kT | DeltaE = -45.408 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.340 kT | heat = -75.377 kT | DeltaE = -75.717 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.768 kT | heat = 10.274 kT | DeltaE = 12.040 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 4.319 kT | heat = -65.591 kT | DeltaE = -61.278 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.235 kT | heat = -17.647 kT | DeltaE = -11.418 20.105 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.044 kT | heat = 11.499 kT | DeltaE = 11.455 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.115 kT | heat = 1.395 kT | DeltaE = 1.281 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.182 kT | heat = -1.177 kT | DeltaE = -1.359 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.224 kT | heat = -39.730 kT | DeltaE = -39.953 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.309 kT | heat = -4.311 kT | DeltaE = -4.002 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.253 kT | heat = -91.111 kT | DeltaE = -90.857 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.818 kT | heat = -14.105 kT | DeltaE = -13.286 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.051 kT | heat = -60.538 kT | DeltaE = -59.487 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.838 kT | heat = -49.997 kT | DeltaE = -49.159 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.270 kT | heat = -94.111 kT | DeltaE = -94.380 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.644 kT | heat = -91.795 kT | DeltaE = -93.437 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.034 kT | heat = -65.366 kT | DeltaE = -68.399 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.131 kT | heat = -145.404 kT | DeltaE = -147.525 20.110 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.002 kT | heat = -2.829 kT | DeltaE = -2.827 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.002 kT | heat = -30.297 kT | DeltaE = -30.294 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.115 kT | heat = -58.557 kT | DeltaE = -58.672 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.149 kT | heat = -42.181 kT | DeltaE = -42.032 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.280 kT | heat = 4.867 kT | DeltaE = 5.149 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.410 kT | heat = 28.113 kT | DeltaE = 28.524 timestep = 2.000 fs | nsteps = 64 | pseudowork = 1.050 kT | heat = 6.829 kT | DeltaE = 7.881 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.743 kT | heat = -8.678 kT | DeltaE = -7.933 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.572 kT | heat = -64.290 kT | DeltaE = -62.716 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.155 kT | heat = -53.496 kT | DeltaE = -52.339 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.808 kT | heat = -20.368 kT | DeltaE = -21.175 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.287 kT | heat = -7.733 kT | DeltaE = -11.020 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.797 kT | heat = -78.631 kT | DeltaE = -82.430 20.474 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.135 kT | heat = 24.735 kT | DeltaE = 24.600 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.117 kT | heat = 21.492 kT | DeltaE = 21.375 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.150 kT | heat = -21.437 kT | DeltaE = -21.588 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.428 kT | heat = -52.415 kT | DeltaE = -51.987 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.211 kT | heat = -70.533 kT | DeltaE = -70.322 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.325 kT | heat = -58.955 kT | DeltaE = -58.631 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.045 kT | heat = -66.832 kT | DeltaE = -66.788 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.534 kT | heat = -39.901 kT | DeltaE = -40.435 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.124 kT | heat = -33.265 kT | DeltaE = -34.391 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.521 kT | heat = -51.069 kT | DeltaE = -51.595 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.680 kT | heat = -52.108 kT | DeltaE = -52.796 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.189 kT | heat = 10.241 kT | DeltaE = 8.040 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.571 kT | heat = -48.112 kT | DeltaE = -46.549 20.107 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.286 kT | heat = -9.048 kT | DeltaE = -9.335 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.712 kT | heat = 4.251 kT | DeltaE = 3.539 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.291 kT | heat = -21.239 kT | DeltaE = -20.948 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.925 kT | heat = -2.048 kT | DeltaE = -1.123 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.946 kT | heat = -46.549 kT | DeltaE = -45.603 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.409 kT | heat = -121.149 kT | DeltaE = -121.558 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.537 kT | heat = -42.374 kT | DeltaE = -40.837 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.789 kT | heat = -134.614 kT | DeltaE = -133.826 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.927 kT | heat = -75.649 kT | DeltaE = -74.721 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.717 kT | heat = -50.922 kT | DeltaE = -48.203 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.291 kT | heat = -127.698 kT | DeltaE = -126.404 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -2.907 kT | heat = -48.537 kT | DeltaE = -51.442 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.781 kT | heat = 15.602 kT | DeltaE = 19.387 20.103 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.400 kT | heat = -38.945 kT | DeltaE = -39.345 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.832 kT | heat = -12.876 kT | DeltaE = -13.709 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.139 kT | heat = -42.009 kT | DeltaE = -40.869 timestep = 4.000 fs | nsteps = 8 | pseudowork = -1.718 kT | heat = -49.769 kT | DeltaE = -51.486 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.552 kT | heat = 6.774 kT | DeltaE = 8.326 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.518 kT | heat = -69.131 kT | DeltaE = -68.612 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.673 kT | heat = 2.045 kT | DeltaE = 3.717 timestep = 4.000 fs | nsteps = 128 | pseudowork = -1.489 kT | heat = -87.796 kT | DeltaE = -89.286 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.866 kT | heat = -105.564 kT | DeltaE = -101.699 timestep = 4.000 fs | nsteps = 512 | pseudowork = 12.811 kT | heat = -76.921 kT | DeltaE = -64.112 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.376 kT | heat = 5.013 kT | DeltaE = 15.388 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 16.944 kT | heat = -93.676 kT | DeltaE = -76.734 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 33.008 kT | heat = -22.487 kT | DeltaE = 10.524 20.459 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.368 kT | heat = 4.855 kT | DeltaE = 7.223 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.819 kT | heat = -2.070 kT | DeltaE = -1.251 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.052 kT | heat = -55.771 kT | DeltaE = -54.719 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.760 kT | heat = -39.591 kT | DeltaE = -36.831 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.057 kT | heat = -70.502 kT | DeltaE = -65.445 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.354 kT | heat = -54.268 kT | DeltaE = -51.914 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.375 kT | heat = -21.115 kT | DeltaE = -14.740 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.054 kT | heat = 23.261 kT | DeltaE = 31.314 timestep = 5.000 fs | nsteps = 256 | pseudowork = 11.761 kT | heat = -101.606 kT | DeltaE = -89.846 timestep = 5.000 fs | nsteps = 512 | pseudowork = 27.562 kT | heat = -52.104 kT | DeltaE = -24.542 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 39.847 kT | heat = -94.530 kT | DeltaE = -54.687 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 91.982 kT | heat = -126.184 kT | DeltaE = -34.206 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 177.626 kT | heat = -127.878 kT | DeltaE = 49.747 20.111 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.157 kT | heat = -4.749 kT | DeltaE = -3.592 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.783 kT | heat = -39.348 kT | DeltaE = -36.566 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.133 kT | heat = -15.519 kT | DeltaE = -11.385 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.556 kT | heat = -35.686 kT | DeltaE = -30.130 timestep = 6.000 fs | nsteps = 16 | pseudowork = 3.047 kT | heat = -41.002 kT | DeltaE = -37.954 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.956 kT | heat = -55.849 kT | DeltaE = -47.893 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.692 kT | heat = -11.807 kT | DeltaE = 2.885 timestep = 6.000 fs | nsteps = 128 | pseudowork = 21.145 kT | heat = -22.964 kT | DeltaE = -1.819 timestep = 6.000 fs | nsteps = 256 | pseudowork = 42.128 kT | heat = 90.439 kT | DeltaE = 132.566 timestep = 6.000 fs | nsteps = 512 | pseudowork = 69.808 kT | heat = -122.162 kT | DeltaE = -52.354 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 133.026 kT | heat = -233.100 kT | DeltaE = -100.075 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 256.832 kT | heat = -284.906 kT | DeltaE = -28.078 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 571.074 kT | heat = -540.416 kT | DeltaE = 30.655 20.109 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.307 kT | heat = 37.166 kT | DeltaE = 43.473 timestep = 7.000 fs | nsteps = 2 | pseudowork = 15.283 kT | heat = -21.115 kT | DeltaE = -5.831 timestep = 7.000 fs | nsteps = 4 | pseudowork = 10.231 kT | heat = -25.056 kT | DeltaE = -14.824 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.002 kT | heat = 57.457 kT | DeltaE = 72.459 timestep = 7.000 fs | nsteps = 16 | pseudowork = 17.373 kT | heat = -18.700 kT | DeltaE = -1.327 timestep = 7.000 fs | nsteps = 32 | pseudowork = 15.108 kT | heat = -84.334 kT | DeltaE = -69.226 timestep = 7.000 fs | nsteps = 64 | pseudowork = 45.046 kT | heat = -88.046 kT | DeltaE = -43.000 timestep = 7.000 fs | nsteps = 128 | pseudowork = 45.628 kT | heat = -81.842 kT | DeltaE = -36.215 timestep = 7.000 fs | nsteps = 256 | pseudowork = 102.772 kT | heat = -113.366 kT | DeltaE = -10.595 timestep = 7.000 fs | nsteps = 512 | pseudowork = 200.287 kT | heat = -119.632 kT | DeltaE = 80.654 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 368.802 kT | heat = -274.683 kT | DeltaE = 94.121 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 677.928 kT | heat = -599.436 kT | DeltaE = 78.491 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1338.495 kT | heat = -1366.517 kT | DeltaE = -28.026 20.468 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 11.057 kT | heat = -79.221 kT | DeltaE = -68.165 timestep = 8.000 fs | nsteps = 2 | pseudowork = 8.255 kT | heat = -63.210 kT | DeltaE = -54.956 timestep = 8.000 fs | nsteps = 4 | pseudowork = 15.052 kT | heat = -93.971 kT | DeltaE = -78.919 timestep = 8.000 fs | nsteps = 8 | pseudowork = 29.680 kT | heat = -23.279 kT | DeltaE = 6.401 timestep = 8.000 fs | nsteps = 16 | pseudowork = 34.304 kT | heat = -75.579 kT | DeltaE = -41.275 timestep = 8.000 fs | nsteps = 32 | pseudowork = 60.713 kT | heat = 36.093 kT | DeltaE = 96.806 timestep = 8.000 fs | nsteps = 64 | pseudowork = 90.287 kT | heat = -43.405 kT | DeltaE = 46.882 timestep = 8.000 fs | nsteps = 128 | pseudowork = 134.027 kT | heat = -125.093 kT | DeltaE = 8.934 timestep = 8.000 fs | nsteps = 256 | pseudowork = 296.181 kT | heat = -324.592 kT | DeltaE = -28.413 timestep = 8.000 fs | nsteps = 512 | pseudowork = 550.079 kT | heat = -526.521 kT | DeltaE = 23.554 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1083.589 kT | heat = -962.798 kT | DeltaE = 120.788 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1985.659 kT | heat = -1942.172 kT | DeltaE = 43.485 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3919.011 kT | heat = -3876.442 kT | DeltaE = 42.566 20.112 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 40.838 kT | heat = 28.986 kT | DeltaE = 69.824 timestep = 9.000 fs | nsteps = 2 | pseudowork = 42.844 kT | heat = 13.961 kT | DeltaE = 56.805 timestep = 9.000 fs | nsteps = 4 | pseudowork = 56.746 kT | heat = 55.302 kT | DeltaE = 112.048 timestep = 9.000 fs | nsteps = 8 | pseudowork = 60.450 kT | heat = 39.711 kT | DeltaE = 100.161 timestep = 9.000 fs | nsteps = 16 | pseudowork = 79.711 kT | heat = -24.315 kT | DeltaE = 55.395 timestep = 9.000 fs | nsteps = 32 | pseudowork = 139.370 kT | heat = 7.594 kT | DeltaE = 146.963 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.027 s 242.960 s elapsed this iteration GHMC sample 108 / 1000 | accepted 9903 / 10000 (99.030 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = 3.429 kT | DeltaE = 3.423 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.041 kT | heat = -1.609 kT | DeltaE = -1.567 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.076 kT | heat = 4.822 kT | DeltaE = 4.898 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.161 kT | heat = 35.627 kT | DeltaE = 35.789 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.262 kT | heat = 28.464 kT | DeltaE = 28.729 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.069 kT | heat = -6.301 kT | DeltaE = -6.231 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.457 kT | heat = 23.586 kT | DeltaE = 23.130 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.131 kT | heat = 15.833 kT | DeltaE = 15.702 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.173 kT | heat = -33.709 kT | DeltaE = -33.535 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.597 kT | heat = 24.346 kT | DeltaE = 27.947 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.170 kT | heat = -13.946 kT | DeltaE = -5.771 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.928 kT | heat = -35.649 kT | DeltaE = -19.716 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 26.522 kT | heat = -64.172 kT | DeltaE = -37.645 20.084 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.015 kT | heat = 7.904 kT | DeltaE = 7.919 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.050 kT | heat = 10.338 kT | DeltaE = 10.389 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.150 kT | heat = 26.509 kT | DeltaE = 26.659 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.234 kT | heat = 53.016 kT | DeltaE = 53.250 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.174 kT | heat = 50.020 kT | DeltaE = 50.195 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.657 kT | heat = 37.063 kT | DeltaE = 37.720 timestep = 1.000 fs | nsteps = 64 | pseudowork = 1.226 kT | heat = -3.220 kT | DeltaE = -1.993 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.996 kT | heat = -71.946 kT | DeltaE = -70.950 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.268 kT | heat = -62.562 kT | DeltaE = -61.293 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.207 kT | heat = -17.694 kT | DeltaE = -15.485 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.746 kT | heat = -21.443 kT | DeltaE = -18.696 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.296 kT | heat = -78.044 kT | DeltaE = -72.745 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.660 kT | heat = -79.557 kT | DeltaE = -72.902 20.102 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.031 kT | heat = 10.185 kT | DeltaE = 10.217 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.133 kT | heat = -26.151 kT | DeltaE = -26.017 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.218 kT | heat = -38.892 kT | DeltaE = -38.674 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.312 kT | heat = -10.425 kT | DeltaE = -10.112 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.625 kT | heat = -15.155 kT | DeltaE = -14.530 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.244 kT | heat = -49.568 kT | DeltaE = -49.324 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.692 kT | heat = 24.372 kT | DeltaE = 25.064 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.480 kT | heat = -49.301 kT | DeltaE = -49.780 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.765 kT | heat = 21.554 kT | DeltaE = 20.791 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.851 kT | heat = -71.968 kT | DeltaE = -72.818 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.226 kT | heat = 34.169 kT | DeltaE = 31.944 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.606 kT | heat = -9.996 kT | DeltaE = -12.604 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.316 kT | heat = 87.374 kT | DeltaE = 87.059 20.076 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.094 kT | heat = 14.663 kT | DeltaE = 14.757 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.278 kT | heat = 29.121 kT | DeltaE = 29.400 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.500 kT | heat = 40.645 kT | DeltaE = 41.146 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.171 kT | heat = 27.520 kT | DeltaE = 27.691 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.203 kT | heat = 58.834 kT | DeltaE = 59.038 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.039 kT | heat = -4.295 kT | DeltaE = -4.256 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.727 kT | heat = 15.680 kT | DeltaE = 14.954 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.421 kT | heat = -19.001 kT | DeltaE = -19.420 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.677 kT | heat = 18.844 kT | DeltaE = 19.524 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.591 kT | heat = -35.638 kT | DeltaE = -35.044 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 3.399 kT | heat = -43.350 kT | DeltaE = -39.950 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.069 kT | heat = 79.563 kT | DeltaE = 79.496 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.967 kT | heat = 33.538 kT | DeltaE = 32.568 20.452 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.098 kT | heat = -29.164 kT | DeltaE = -29.066 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.272 kT | heat = -15.230 kT | DeltaE = -14.958 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.398 kT | heat = -34.757 kT | DeltaE = -34.359 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.681 kT | heat = -2.653 kT | DeltaE = -3.334 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.153 kT | heat = -8.757 kT | DeltaE = -8.603 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.401 kT | heat = -30.427 kT | DeltaE = -30.025 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.419 kT | heat = 27.393 kT | DeltaE = 26.976 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.636 kT | heat = 36.564 kT | DeltaE = 37.201 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.116 kT | heat = -42.883 kT | DeltaE = -42.996 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.023 kT | heat = 9.848 kT | DeltaE = 9.874 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.286 kT | heat = 15.219 kT | DeltaE = 15.510 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.474 kT | heat = -9.583 kT | DeltaE = -9.112 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.386 kT | heat = -51.966 kT | DeltaE = -50.577 20.111 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.372 kT | heat = 7.670 kT | DeltaE = 8.043 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.778 kT | heat = -7.469 kT | DeltaE = -6.691 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.111 kT | heat = -11.737 kT | DeltaE = -11.625 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.457 kT | heat = -18.283 kT | DeltaE = -17.827 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.386 kT | heat = -1.491 kT | DeltaE = -1.104 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.131 kT | heat = 59.794 kT | DeltaE = 60.926 timestep = 3.000 fs | nsteps = 64 | pseudowork = 2.284 kT | heat = -9.194 kT | DeltaE = -6.911 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.567 kT | heat = -33.550 kT | DeltaE = -32.982 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.879 kT | heat = 40.742 kT | DeltaE = 39.864 timestep = 3.000 fs | nsteps = 512 | pseudowork = -2.003 kT | heat = 37.098 kT | DeltaE = 35.093 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -1.644 kT | heat = 62.768 kT | DeltaE = 61.121 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -3.279 kT | heat = -16.252 kT | DeltaE = -19.533 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -0.611 kT | heat = 33.969 kT | DeltaE = 33.354 20.104 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.804 kT | heat = 9.921 kT | DeltaE = 10.725 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.263 kT | heat = 10.274 kT | DeltaE = 11.537 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.830 kT | heat = 16.899 kT | DeltaE = 17.729 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.804 kT | heat = 53.278 kT | DeltaE = 56.083 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.091 kT | heat = -10.803 kT | DeltaE = -10.894 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.255 kT | heat = -52.682 kT | DeltaE = -51.427 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.631 kT | heat = 25.178 kT | DeltaE = 26.808 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.254 kT | heat = -19.980 kT | DeltaE = -19.725 timestep = 4.000 fs | nsteps = 256 | pseudowork = 0.607 kT | heat = 2.198 kT | DeltaE = 2.806 timestep = 4.000 fs | nsteps = 512 | pseudowork = -1.564 kT | heat = 34.876 kT | DeltaE = 33.314 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 1.924 kT | heat = -60.111 kT | DeltaE = -58.185 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 17.408 kT | heat = -24.512 kT | DeltaE = -7.106 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 32.228 kT | heat = -2.428 kT | DeltaE = 29.792 20.445 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.765 kT | heat = 29.292 kT | DeltaE = 32.058 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.962 kT | heat = 4.290 kT | DeltaE = 9.253 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.322 kT | heat = -11.807 kT | DeltaE = -10.485 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.924 kT | heat = -23.650 kT | DeltaE = -21.725 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.194 kT | heat = -18.775 kT | DeltaE = -15.580 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.554 kT | heat = 72.708 kT | DeltaE = 79.262 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.230 kT | heat = -12.268 kT | DeltaE = -8.036 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.879 kT | heat = 41.478 kT | DeltaE = 53.358 timestep = 5.000 fs | nsteps = 256 | pseudowork = 8.648 kT | heat = 0.464 kT | DeltaE = 9.114 timestep = 5.000 fs | nsteps = 512 | pseudowork = 9.083 kT | heat = 79.862 kT | DeltaE = 88.946 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 39.392 kT | heat = 35.821 kT | DeltaE = 75.218 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 65.253 kT | heat = 14.370 kT | DeltaE = 79.626 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 144.739 kT | heat = -140.735 kT | DeltaE = 4.012 20.105 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.758 kT | heat = -25.614 kT | DeltaE = -19.855 timestep = 6.000 fs | nsteps = 2 | pseudowork = 9.953 kT | heat = -6.888 kT | DeltaE = 3.066 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.028 kT | heat = 28.161 kT | DeltaE = 32.190 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.571 kT | heat = 113.724 kT | DeltaE = 121.296 timestep = 6.000 fs | nsteps = 16 | pseudowork = 16.278 kT | heat = 84.604 kT | DeltaE = 100.882 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.013 kT | heat = 21.653 kT | DeltaE = 34.667 timestep = 6.000 fs | nsteps = 64 | pseudowork = 11.371 kT | heat = 46.017 kT | DeltaE = 57.389 timestep = 6.000 fs | nsteps = 128 | pseudowork = 20.925 kT | heat = 47.977 kT | DeltaE = 68.902 timestep = 6.000 fs | nsteps = 256 | pseudowork = 45.135 kT | heat = -10.204 kT | DeltaE = 34.931 timestep = 6.000 fs | nsteps = 512 | pseudowork = 80.025 kT | heat = -57.354 kT | DeltaE = 22.667 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 113.747 kT | heat = -59.171 kT | DeltaE = 54.573 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 266.786 kT | heat = -177.017 kT | DeltaE = 89.764 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 497.139 kT | heat = -475.533 kT | DeltaE = 21.606 20.073 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 13.051 kT | heat = 39.481 kT | DeltaE = 52.532 timestep = 7.000 fs | nsteps = 2 | pseudowork = 20.768 kT | heat = 64.418 kT | DeltaE = 85.187 timestep = 7.000 fs | nsteps = 4 | pseudowork = 19.586 kT | heat = 43.748 kT | DeltaE = 63.334 timestep = 7.000 fs | nsteps = 8 | pseudowork = 16.257 kT | heat = -3.957 kT | DeltaE = 12.302 timestep = 7.000 fs | nsteps = 16 | pseudowork = 24.267 kT | heat = 38.351 kT | DeltaE = 62.618 timestep = 7.000 fs | nsteps = 32 | pseudowork = 25.432 kT | heat = 0.928 kT | DeltaE = 26.360 timestep = 7.000 fs | nsteps = 64 | pseudowork = 35.278 kT | heat = 4.951 kT | DeltaE = 40.229 timestep = 7.000 fs | nsteps = 128 | pseudowork = 74.227 kT | heat = 48.815 kT | DeltaE = 123.042 timestep = 7.000 fs | nsteps = 256 | pseudowork = 119.919 kT | heat = -133.840 kT | DeltaE = -13.919 timestep = 7.000 fs | nsteps = 512 | pseudowork = 197.866 kT | heat = -87.208 kT | DeltaE = 110.659 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 388.643 kT | heat = -405.950 kT | DeltaE = -17.305 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 736.839 kT | heat = -717.299 kT | DeltaE = 19.539 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1482.977 kT | heat = -1384.774 kT | DeltaE = 98.202 20.434 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 17.735 kT | heat = 9.179 kT | DeltaE = 26.914 timestep = 8.000 fs | nsteps = 2 | pseudowork = 18.007 kT | heat = 21.231 kT | DeltaE = 39.238 timestep = 8.000 fs | nsteps = 4 | pseudowork = 28.467 kT | heat = 8.060 kT | DeltaE = 36.527 timestep = 8.000 fs | nsteps = 8 | pseudowork = 15.775 kT | heat = -3.462 kT | DeltaE = 12.313 timestep = 8.000 fs | nsteps = 16 | pseudowork = 25.037 kT | heat = 15.184 kT | DeltaE = 40.220 timestep = 8.000 fs | nsteps = 32 | pseudowork = 44.385 kT | heat = 25.519 kT | DeltaE = 69.904 timestep = 8.000 fs | nsteps = 64 | pseudowork = 67.959 kT | heat = 67.623 kT | DeltaE = 135.581 timestep = 8.000 fs | nsteps = 128 | pseudowork = 123.243 kT | heat = 4.855 kT | DeltaE = 128.097 timestep = 8.000 fs | nsteps = 256 | pseudowork = 266.558 kT | heat = -252.811 kT | DeltaE = 13.747 timestep = 8.000 fs | nsteps = 512 | pseudowork = 485.553 kT | heat = -420.069 kT | DeltaE = 65.485 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 992.236 kT | heat = -849.624 kT | DeltaE = 142.614 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2007.757 kT | heat = -1931.418 kT | DeltaE = 76.339 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4061.681 kT | heat = -3947.891 kT | DeltaE = 113.801 20.104 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 40.468 kT | heat = 18.239 kT | DeltaE = 58.708 timestep = 9.000 fs | nsteps = 2 | pseudowork = 41.552 kT | heat = 41.559 kT | DeltaE = 83.111 timestep = 9.000 fs | nsteps = 4 | pseudowork = 42.561 kT | heat = 45.592 kT | DeltaE = 88.154 timestep = 9.000 fs | nsteps = 8 | pseudowork = 49.837 kT | heat = 29.963 kT | DeltaE = 79.801 timestep = 9.000 fs | nsteps = 16 | pseudowork = 74.354 kT | heat = 80.976 kT | DeltaE = 155.331 timestep = 9.000 fs | nsteps = 32 | pseudowork = 106.018 kT | heat = -12.946 kT | DeltaE = 93.072 timestep = 9.000 fs | nsteps = 64 | pseudowork = 241.714 kT | heat = -5.608 kT | DeltaE = 236.106 timestep = 9.000 fs | nsteps = 128 | pseudowork = 459.964 kT | heat = -251.926 kT | DeltaE = 208.038 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.013 s 242.804 s elapsed this iteration GHMC sample 109 / 1000 | accepted 9910 / 10000 (99.100 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.056 kT | heat = 0.503 kT | DeltaE = 0.559 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.103 kT | heat = -5.534 kT | DeltaE = -5.430 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.173 kT | heat = -19.463 kT | DeltaE = -19.290 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.222 kT | heat = -23.123 kT | DeltaE = -22.901 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.370 kT | heat = -15.436 kT | DeltaE = -15.066 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.811 kT | heat = 8.364 kT | DeltaE = 9.175 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.119 kT | heat = 8.689 kT | DeltaE = 9.808 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.482 kT | heat = 0.827 kT | DeltaE = 2.310 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.373 kT | heat = 23.967 kT | DeltaE = 26.341 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.902 kT | heat = -28.220 kT | DeltaE = -24.317 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 9.379 kT | heat = -11.744 kT | DeltaE = -2.363 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 13.765 kT | heat = 27.018 kT | DeltaE = 40.784 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 28.977 kT | heat = -48.813 kT | DeltaE = -19.829 20.055 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.023 kT | heat = 0.336 kT | DeltaE = 0.358 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.048 kT | heat = -2.382 kT | DeltaE = -2.334 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.050 kT | heat = 0.476 kT | DeltaE = 0.526 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.005 kT | heat = -13.549 kT | DeltaE = -13.544 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.083 kT | heat = -16.059 kT | DeltaE = -15.976 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.009 kT | heat = -49.723 kT | DeltaE = -49.731 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.445 kT | heat = -4.407 kT | DeltaE = -3.963 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.206 kT | heat = 28.244 kT | DeltaE = 28.038 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.801 kT | heat = 24.231 kT | DeltaE = 23.428 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.085 kT | heat = 34.608 kT | DeltaE = 35.693 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.395 kT | heat = 48.789 kT | DeltaE = 50.187 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.419 kT | heat = -28.382 kT | DeltaE = -26.966 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.126 kT | heat = -117.858 kT | DeltaE = -111.735 20.067 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.036 kT | heat = 12.556 kT | DeltaE = 12.592 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.092 kT | heat = 8.279 kT | DeltaE = 8.371 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.138 kT | heat = 3.034 kT | DeltaE = 3.172 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.176 kT | heat = 7.606 kT | DeltaE = 7.782 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.019 kT | heat = -39.157 kT | DeltaE = -39.138 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.062 kT | heat = -24.684 kT | DeltaE = -24.622 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.183 kT | heat = -21.865 kT | DeltaE = -22.048 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.848 kT | heat = 59.714 kT | DeltaE = 60.564 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.948 kT | heat = 30.678 kT | DeltaE = 31.628 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.468 kT | heat = 5.635 kT | DeltaE = 6.106 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.142 kT | heat = -4.723 kT | DeltaE = -5.862 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.706 kT | heat = 29.950 kT | DeltaE = 28.250 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -6.858 kT | heat = -50.849 kT | DeltaE = -57.699 20.433 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.012 kT | heat = -2.679 kT | DeltaE = -2.691 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.006 kT | heat = 3.327 kT | DeltaE = 3.321 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.192 kT | heat = -4.532 kT | DeltaE = -4.340 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.196 kT | heat = 10.020 kT | DeltaE = 10.217 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.588 kT | heat = 50.970 kT | DeltaE = 51.558 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.276 kT | heat = -18.600 kT | DeltaE = -18.324 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.156 kT | heat = -17.926 kT | DeltaE = -18.082 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.130 kT | heat = -12.020 kT | DeltaE = -11.890 timestep = 2.000 fs | nsteps = 256 | pseudowork = 2.310 kT | heat = -6.738 kT | DeltaE = -4.428 timestep = 2.000 fs | nsteps = 512 | pseudowork = 2.592 kT | heat = -21.156 kT | DeltaE = -18.566 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 2.461 kT | heat = -62.641 kT | DeltaE = -60.183 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 6.005 kT | heat = 8.564 kT | DeltaE = 14.565 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 5.173 kT | heat = -28.842 kT | DeltaE = -23.667 20.066 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.016 kT | heat = -25.166 kT | DeltaE = -25.182 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.007 kT | heat = -9.558 kT | DeltaE = -9.565 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.372 kT | heat = -27.751 kT | DeltaE = -27.379 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.570 kT | heat = 0.088 kT | DeltaE = 0.657 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.245 kT | heat = 53.627 kT | DeltaE = 53.872 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.896 kT | heat = 5.103 kT | DeltaE = 6.000 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.803 kT | heat = 24.140 kT | DeltaE = 24.942 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.070 kT | heat = -1.903 kT | DeltaE = -1.835 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.250 kT | heat = 40.884 kT | DeltaE = 41.131 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.054 kT | heat = -30.799 kT | DeltaE = -31.856 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.399 kT | heat = -21.334 kT | DeltaE = -22.734 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.675 kT | heat = -87.047 kT | DeltaE = -87.720 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 3.175 kT | heat = 47.178 kT | DeltaE = 50.358 20.067 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.081 kT | heat = 23.470 kT | DeltaE = 23.551 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.279 kT | heat = 18.760 kT | DeltaE = 19.038 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.430 kT | heat = 60.206 kT | DeltaE = 60.635 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.176 kT | heat = 13.965 kT | DeltaE = 15.140 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.514 kT | heat = -15.687 kT | DeltaE = -15.173 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.336 kT | heat = -28.976 kT | DeltaE = -29.312 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.477 kT | heat = 20.171 kT | DeltaE = 21.646 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.922 kT | heat = 28.660 kT | DeltaE = 30.582 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.644 kT | heat = -64.043 kT | DeltaE = -62.400 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.774 kT | heat = -31.708 kT | DeltaE = -28.935 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 5.764 kT | heat = -84.476 kT | DeltaE = -78.716 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 9.828 kT | heat = 12.756 kT | DeltaE = 22.575 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 15.783 kT | heat = -84.979 kT | DeltaE = -69.205 20.411 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.029 kT | heat = 16.662 kT | DeltaE = 16.691 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.539 kT | heat = 18.446 kT | DeltaE = 18.985 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.281 kT | heat = 19.423 kT | DeltaE = 19.704 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.977 kT | heat = 25.505 kT | DeltaE = 27.482 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.135 kT | heat = 47.838 kT | DeltaE = 49.973 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.869 kT | heat = 51.551 kT | DeltaE = 54.420 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.801 kT | heat = 80.383 kT | DeltaE = 84.185 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.408 kT | heat = 8.904 kT | DeltaE = 13.313 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.133 kT | heat = 105.446 kT | DeltaE = 111.579 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.643 kT | heat = -32.358 kT | DeltaE = -20.714 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 22.339 kT | heat = -4.603 kT | DeltaE = 17.738 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 36.673 kT | heat = -55.969 kT | DeltaE = -19.294 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 70.793 kT | heat = 1.310 kT | DeltaE = 72.099 20.072 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.283 kT | heat = 41.605 kT | DeltaE = 42.888 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.325 kT | heat = 20.084 kT | DeltaE = 24.409 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.083 kT | heat = 29.952 kT | DeltaE = 34.035 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.189 kT | heat = -56.649 kT | DeltaE = -53.460 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.495 kT | heat = -7.287 kT | DeltaE = -2.792 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.043 kT | heat = -19.475 kT | DeltaE = -16.432 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.114 kT | heat = 35.561 kT | DeltaE = 42.674 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.130 kT | heat = 66.727 kT | DeltaE = 72.856 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.756 kT | heat = 36.379 kT | DeltaE = 53.135 timestep = 5.000 fs | nsteps = 512 | pseudowork = 24.062 kT | heat = -58.481 kT | DeltaE = -34.421 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 46.470 kT | heat = 66.952 kT | DeltaE = 113.419 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 102.273 kT | heat = -124.189 kT | DeltaE = -21.917 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 210.160 kT | heat = -161.614 kT | DeltaE = 48.544 20.074 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.760 kT | heat = -11.658 kT | DeltaE = -7.898 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.075 kT | heat = -3.216 kT | DeltaE = -0.142 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.371 kT | heat = 53.624 kT | DeltaE = 60.994 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.346 kT | heat = 20.375 kT | DeltaE = 25.721 timestep = 6.000 fs | nsteps = 16 | pseudowork = 2.053 kT | heat = -1.486 kT | DeltaE = 0.566 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.939 kT | heat = 46.625 kT | DeltaE = 57.564 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.344 kT | heat = 1.497 kT | DeltaE = 18.842 timestep = 6.000 fs | nsteps = 128 | pseudowork = 23.992 kT | heat = 16.411 kT | DeltaE = 40.403 timestep = 6.000 fs | nsteps = 256 | pseudowork = 42.037 kT | heat = 63.357 kT | DeltaE = 105.393 timestep = 6.000 fs | nsteps = 512 | pseudowork = 67.550 kT | heat = -35.991 kT | DeltaE = 31.558 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 124.247 kT | heat = -51.808 kT | DeltaE = 72.435 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 256.434 kT | heat = -217.844 kT | DeltaE = 38.589 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 487.477 kT | heat = -498.815 kT | DeltaE = -11.336 20.415 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 4.444 kT | heat = -36.785 kT | DeltaE = -32.341 timestep = 7.000 fs | nsteps = 2 | pseudowork = 5.355 kT | heat = -33.110 kT | DeltaE = -27.755 timestep = 7.000 fs | nsteps = 4 | pseudowork = 15.081 kT | heat = 56.913 kT | DeltaE = 71.995 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.454 kT | heat = 74.606 kT | DeltaE = 88.060 timestep = 7.000 fs | nsteps = 16 | pseudowork = 21.331 kT | heat = 94.895 kT | DeltaE = 116.226 timestep = 7.000 fs | nsteps = 32 | pseudowork = 33.104 kT | heat = 51.786 kT | DeltaE = 84.889 timestep = 7.000 fs | nsteps = 64 | pseudowork = 38.165 kT | heat = 81.826 kT | DeltaE = 119.990 timestep = 7.000 fs | nsteps = 128 | pseudowork = 62.867 kT | heat = 55.118 kT | DeltaE = 117.986 timestep = 7.000 fs | nsteps = 256 | pseudowork = 119.362 kT | heat = -67.818 kT | DeltaE = 51.544 timestep = 7.000 fs | nsteps = 512 | pseudowork = 190.221 kT | heat = -254.261 kT | DeltaE = -64.042 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 397.232 kT | heat = -376.386 kT | DeltaE = 20.845 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 827.926 kT | heat = -818.055 kT | DeltaE = 9.869 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1536.705 kT | heat = -1471.724 kT | DeltaE = 64.982 20.067 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 27.794 kT | heat = -37.046 kT | DeltaE = -9.252 timestep = 8.000 fs | nsteps = 2 | pseudowork = 19.871 kT | heat = 1.903 kT | DeltaE = 21.775 timestep = 8.000 fs | nsteps = 4 | pseudowork = 14.285 kT | heat = -19.361 kT | DeltaE = -5.077 timestep = 8.000 fs | nsteps = 8 | pseudowork = 26.355 kT | heat = 99.605 kT | DeltaE = 125.959 timestep = 8.000 fs | nsteps = 16 | pseudowork = 29.680 kT | heat = 9.292 kT | DeltaE = 38.972 timestep = 8.000 fs | nsteps = 32 | pseudowork = 51.494 kT | heat = 57.408 kT | DeltaE = 108.902 timestep = 8.000 fs | nsteps = 64 | pseudowork = 79.228 kT | heat = -19.053 kT | DeltaE = 60.174 timestep = 8.000 fs | nsteps = 128 | pseudowork = 183.767 kT | heat = 28.400 kT | DeltaE = 212.167 timestep = 8.000 fs | nsteps = 256 | pseudowork = 295.489 kT | heat = -191.067 kT | DeltaE = 104.422 timestep = 8.000 fs | nsteps = 512 | pseudowork = 494.856 kT | heat = -372.899 kT | DeltaE = 121.955 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 981.629 kT | heat = -784.685 kT | DeltaE = 196.946 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2017.289 kT | heat = -1912.199 kT | DeltaE = 105.089 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3989.935 kT | heat = -3861.279 kT | DeltaE = 128.650 20.073 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 35.248 kT | heat = 2.909 kT | DeltaE = 38.157 timestep = 9.000 fs | nsteps = 2 | pseudowork = 35.088 kT | heat = 40.622 kT | DeltaE = 75.710 timestep = 9.000 fs | nsteps = 4 | pseudowork = 56.341 kT | heat = 69.420 kT | DeltaE = 125.760 timestep = 9.000 fs | nsteps = 8 | pseudowork = 67.968 kT | heat = 51.054 kT | DeltaE = 119.022 timestep = 9.000 fs | nsteps = 16 | pseudowork = 72.713 kT | heat = 57.602 kT | DeltaE = 130.314 timestep = 9.000 fs | nsteps = 32 | pseudowork = 102.581 kT | heat = 3.667 kT | DeltaE = 106.248 timestep = 9.000 fs | nsteps = 64 | pseudowork = 198.807 kT | heat = -58.288 kT | DeltaE = 140.518 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.381 s 242.428 s elapsed this iteration GHMC sample 110 / 1000 | accepted 9876 / 10000 (98.760 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.009 kT | heat = -7.850 kT | DeltaE = -7.842 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.007 kT | heat = -4.723 kT | DeltaE = -4.717 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.012 kT | heat = -0.236 kT | DeltaE = -0.226 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.026 kT | heat = 30.357 kT | DeltaE = 30.383 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.061 kT | heat = 84.454 kT | DeltaE = 84.392 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.173 kT | heat = 36.474 kT | DeltaE = 36.300 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.357 kT | heat = 3.269 kT | DeltaE = 3.627 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.410 kT | heat = 25.786 kT | DeltaE = 27.197 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.051 kT | heat = 49.427 kT | DeltaE = 50.480 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.448 kT | heat = 67.355 kT | DeltaE = 69.804 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.386 kT | heat = 46.706 kT | DeltaE = 52.091 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.904 kT | heat = 26.591 kT | DeltaE = 38.495 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 26.525 kT | heat = -40.054 kT | DeltaE = -13.528 20.078 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.025 kT | heat = 1.395 kT | DeltaE = 1.420 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.023 kT | heat = 12.939 kT | DeltaE = 12.961 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.079 kT | heat = 17.131 kT | DeltaE = 17.053 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.088 kT | heat = 9.995 kT | DeltaE = 9.907 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.006 kT | heat = 2.816 kT | DeltaE = 2.809 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.177 kT | heat = 65.173 kT | DeltaE = 64.996 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.122 kT | heat = 126.537 kT | DeltaE = 126.660 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.509 kT | heat = 92.462 kT | DeltaE = 91.953 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.445 kT | heat = 61.754 kT | DeltaE = 61.308 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.353 kT | heat = 40.170 kT | DeltaE = 39.816 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.093 kT | heat = 95.757 kT | DeltaE = 95.663 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -2.530 kT | heat = 47.101 kT | DeltaE = 44.565 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -0.005 kT | heat = -52.243 kT | DeltaE = -52.260 20.246 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.043 kT | heat = -4.219 kT | DeltaE = -4.176 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.007 kT | heat = -5.814 kT | DeltaE = -5.821 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.085 kT | heat = -1.001 kT | DeltaE = -1.086 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.330 kT | heat = -15.411 kT | DeltaE = -15.741 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.505 kT | heat = 1.490 kT | DeltaE = 0.984 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.664 kT | heat = 44.532 kT | DeltaE = 43.866 timestep = 1.500 fs | nsteps = 64 | pseudowork = -1.093 kT | heat = 25.052 kT | DeltaE = 23.960 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.111 kT | heat = 57.939 kT | DeltaE = 56.826 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.941 kT | heat = 74.699 kT | DeltaE = 72.756 timestep = 1.500 fs | nsteps = 512 | pseudowork = -2.058 kT | heat = 9.450 kT | DeltaE = 7.391 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -3.537 kT | heat = -17.127 kT | DeltaE = -20.663 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.354 kT | heat = -23.161 kT | DeltaE = -25.517 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.547 kT | heat = -0.686 kT | DeltaE = -4.230 20.418 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.112 kT | heat = 1.227 kT | DeltaE = 1.338 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.105 kT | heat = -6.888 kT | DeltaE = -6.784 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.093 kT | heat = 0.740 kT | DeltaE = 0.833 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.076 kT | heat = 6.520 kT | DeltaE = 6.443 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.381 kT | heat = 27.385 kT | DeltaE = 27.765 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.193 kT | heat = 64.509 kT | DeltaE = 64.701 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.595 kT | heat = 43.787 kT | DeltaE = 44.381 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.696 kT | heat = 6.194 kT | DeltaE = 6.891 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.588 kT | heat = 5.123 kT | DeltaE = 5.711 timestep = 2.000 fs | nsteps = 512 | pseudowork = 2.320 kT | heat = 30.454 kT | DeltaE = 32.773 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 3.491 kT | heat = 37.827 kT | DeltaE = 41.320 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.536 kT | heat = -3.064 kT | DeltaE = -1.527 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.752 kT | heat = 59.251 kT | DeltaE = 57.504 20.079 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.098 kT | heat = 13.614 kT | DeltaE = 13.711 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.040 kT | heat = 20.246 kT | DeltaE = 20.206 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.058 kT | heat = -1.738 kT | DeltaE = -1.796 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.403 kT | heat = -6.391 kT | DeltaE = -6.794 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.515 kT | heat = -29.781 kT | DeltaE = -30.296 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.108 kT | heat = 11.459 kT | DeltaE = 11.351 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.191 kT | heat = 49.874 kT | DeltaE = 50.065 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.070 kT | heat = 32.232 kT | DeltaE = 32.161 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.366 kT | heat = 32.423 kT | DeltaE = 32.056 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.600 kT | heat = -1.132 kT | DeltaE = -2.733 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -3.399 kT | heat = -8.739 kT | DeltaE = -12.143 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.747 kT | heat = 107.123 kT | DeltaE = 108.865 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.170 kT | heat = -3.124 kT | DeltaE = -1.961 20.065 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.108 kT | heat = -28.757 kT | DeltaE = -28.650 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.082 kT | heat = -15.030 kT | DeltaE = -15.113 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.300 kT | heat = -11.371 kT | DeltaE = -11.071 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.431 kT | heat = 53.067 kT | DeltaE = 53.498 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.289 kT | heat = 12.287 kT | DeltaE = 11.998 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.395 kT | heat = 17.734 kT | DeltaE = 17.339 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.027 kT | heat = 13.631 kT | DeltaE = 12.605 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.140 kT | heat = 36.432 kT | DeltaE = 36.573 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.979 kT | heat = -27.735 kT | DeltaE = -25.755 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.970 kT | heat = 0.860 kT | DeltaE = 4.832 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 6.957 kT | heat = -71.750 kT | DeltaE = -64.793 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 11.066 kT | heat = -1.332 kT | DeltaE = 9.730 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 4.558 kT | heat = 0.732 kT | DeltaE = 5.286 20.434 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.883 kT | heat = 15.929 kT | DeltaE = 16.812 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.220 kT | heat = -0.325 kT | DeltaE = -0.546 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.071 kT | heat = 55.980 kT | DeltaE = 56.051 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.272 kT | heat = 76.392 kT | DeltaE = 76.663 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.942 kT | heat = 120.060 kT | DeltaE = 119.118 timestep = 4.000 fs | nsteps = 32 | pseudowork = -2.549 kT | heat = 42.172 kT | DeltaE = 39.623 timestep = 4.000 fs | nsteps = 64 | pseudowork = -1.189 kT | heat = 34.565 kT | DeltaE = 33.374 timestep = 4.000 fs | nsteps = 128 | pseudowork = -1.204 kT | heat = 51.867 kT | DeltaE = 50.661 timestep = 4.000 fs | nsteps = 256 | pseudowork = -3.845 kT | heat = 29.024 kT | DeltaE = 25.179 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.858 kT | heat = 106.391 kT | DeltaE = 114.250 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.956 kT | heat = 14.315 kT | DeltaE = 27.270 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 30.362 kT | heat = 38.945 kT | DeltaE = 69.304 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 53.694 kT | heat = -55.882 kT | DeltaE = -2.190 20.085 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.542 kT | heat = 29.080 kT | DeltaE = 30.621 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.286 kT | heat = -7.319 kT | DeltaE = -7.605 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.955 kT | heat = 27.264 kT | DeltaE = 26.308 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.250 kT | heat = 48.998 kT | DeltaE = 49.248 timestep = 5.000 fs | nsteps = 16 | pseudowork = -0.764 kT | heat = 90.763 kT | DeltaE = 89.998 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.923 kT | heat = 88.413 kT | DeltaE = 91.337 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.355 kT | heat = 41.782 kT | DeltaE = 48.136 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.788 kT | heat = 115.790 kT | DeltaE = 123.577 timestep = 5.000 fs | nsteps = 256 | pseudowork = 14.156 kT | heat = 81.649 kT | DeltaE = 95.806 timestep = 5.000 fs | nsteps = 512 | pseudowork = 28.324 kT | heat = 23.686 kT | DeltaE = 52.012 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 45.501 kT | heat = 27.543 kT | DeltaE = 73.046 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 88.858 kT | heat = -18.537 kT | DeltaE = 70.321 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 215.844 kT | heat = -107.448 kT | DeltaE = 108.400 20.072 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.409 kT | heat = 26.213 kT | DeltaE = 29.621 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.720 kT | heat = 96.792 kT | DeltaE = 101.512 timestep = 6.000 fs | nsteps = 4 | pseudowork = 0.916 kT | heat = 60.862 kT | DeltaE = 61.778 timestep = 6.000 fs | nsteps = 8 | pseudowork = 4.411 kT | heat = 81.636 kT | DeltaE = 86.046 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.385 kT | heat = 57.625 kT | DeltaE = 64.010 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.843 kT | heat = 39.330 kT | DeltaE = 47.173 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.609 kT | heat = 97.242 kT | DeltaE = 114.851 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.694 kT | heat = 69.722 kT | DeltaE = 97.418 timestep = 6.000 fs | nsteps = 256 | pseudowork = 40.131 kT | heat = 62.266 kT | DeltaE = 102.400 timestep = 6.000 fs | nsteps = 512 | pseudowork = 78.697 kT | heat = -34.847 kT | DeltaE = 43.852 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 130.631 kT | heat = 42.239 kT | DeltaE = 172.874 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 273.386 kT | heat = -155.970 kT | DeltaE = 117.418 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 577.205 kT | heat = -411.545 kT | DeltaE = 165.664 20.398 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.525 kT | heat = 32.530 kT | DeltaE = 41.054 timestep = 7.000 fs | nsteps = 2 | pseudowork = 3.376 kT | heat = 35.259 kT | DeltaE = 38.634 timestep = 7.000 fs | nsteps = 4 | pseudowork = 2.515 kT | heat = 89.213 kT | DeltaE = 91.728 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.908 kT | heat = 104.287 kT | DeltaE = 116.195 timestep = 7.000 fs | nsteps = 16 | pseudowork = 13.885 kT | heat = 84.797 kT | DeltaE = 98.681 timestep = 7.000 fs | nsteps = 32 | pseudowork = 15.664 kT | heat = 88.766 kT | DeltaE = 104.430 timestep = 7.000 fs | nsteps = 64 | pseudowork = 18.889 kT | heat = 81.927 kT | DeltaE = 100.815 timestep = 7.000 fs | nsteps = 128 | pseudowork = 36.583 kT | heat = 44.862 kT | DeltaE = 81.443 timestep = 7.000 fs | nsteps = 256 | pseudowork = 71.663 kT | heat = 51.021 kT | DeltaE = 122.682 timestep = 7.000 fs | nsteps = 512 | pseudowork = 215.298 kT | heat = -52.880 kT | DeltaE = 162.416 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 401.858 kT | heat = -367.758 kT | DeltaE = 34.098 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 761.499 kT | heat = -628.934 kT | DeltaE = 132.568 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1553.364 kT | heat = -1421.780 kT | DeltaE = 131.591 20.075 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 6.487 kT | heat = 5.730 kT | DeltaE = 12.216 timestep = 8.000 fs | nsteps = 2 | pseudowork = 19.376 kT | heat = 66.169 kT | DeltaE = 85.544 timestep = 8.000 fs | nsteps = 4 | pseudowork = 8.100 kT | heat = 79.154 kT | DeltaE = 87.254 timestep = 8.000 fs | nsteps = 8 | pseudowork = 17.040 kT | heat = 85.218 kT | DeltaE = 102.258 timestep = 8.000 fs | nsteps = 16 | pseudowork = 32.746 kT | heat = 68.488 kT | DeltaE = 101.233 timestep = 8.000 fs | nsteps = 32 | pseudowork = 45.560 kT | heat = 72.630 kT | DeltaE = 118.190 timestep = 8.000 fs | nsteps = 64 | pseudowork = 73.051 kT | heat = 106.129 kT | DeltaE = 179.179 timestep = 8.000 fs | nsteps = 128 | pseudowork = 128.187 kT | heat = 13.834 kT | DeltaE = 142.021 timestep = 8.000 fs | nsteps = 256 | pseudowork = 242.205 kT | heat = -98.506 kT | DeltaE = 143.699 timestep = 8.000 fs | nsteps = 512 | pseudowork = 496.580 kT | heat = -397.272 kT | DeltaE = 99.309 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 995.610 kT | heat = -963.674 kT | DeltaE = 31.934 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2038.040 kT | heat = -1944.752 kT | DeltaE = 93.281 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4066.238 kT | heat = -3946.087 kT | DeltaE = 120.151 20.065 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 28.411 kT | heat = 30.865 kT | DeltaE = 59.276 timestep = 9.000 fs | nsteps = 2 | pseudowork = 30.957 kT | heat = 50.601 kT | DeltaE = 81.558 timestep = 9.000 fs | nsteps = 4 | pseudowork = 37.338 kT | heat = 113.347 kT | DeltaE = 150.685 timestep = 9.000 fs | nsteps = 8 | pseudowork = 56.337 kT | heat = 129.629 kT | DeltaE = 185.966 timestep = 9.000 fs | nsteps = 16 | pseudowork = 59.339 kT | heat = 58.952 kT | DeltaE = 118.290 timestep = 9.000 fs | nsteps = 32 | pseudowork = 100.043 kT | heat = 1.933 kT | DeltaE = 101.976 timestep = 9.000 fs | nsteps = 64 | pseudowork = 208.771 kT | heat = -63.350 kT | DeltaE = 145.421 timestep = 9.000 fs | nsteps = 128 | pseudowork = 417.346 kT | heat = -256.679 kT | DeltaE = 160.666 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.348 s 242.606 s elapsed this iteration GHMC sample 111 / 1000 | accepted 9882 / 10000 (98.820 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.040 kT | heat = -5.079 kT | DeltaE = -5.119 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.040 kT | heat = -13.926 kT | DeltaE = -13.966 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.079 kT | heat = -21.928 kT | DeltaE = -22.007 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.190 kT | heat = -29.273 kT | DeltaE = -29.462 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.318 kT | heat = -16.624 kT | DeltaE = -16.941 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.259 kT | heat = -32.380 kT | DeltaE = -32.638 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.575 kT | heat = -39.281 kT | DeltaE = -38.705 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.620 kT | heat = 32.743 kT | DeltaE = 33.363 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.413 kT | heat = 72.586 kT | DeltaE = 72.997 timestep = 0.500 fs | nsteps = 512 | pseudowork = 0.551 kT | heat = -34.801 kT | DeltaE = -34.251 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.784 kT | heat = -3.033 kT | DeltaE = 1.748 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 12.942 kT | heat = -28.284 kT | DeltaE = -15.350 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 21.321 kT | heat = -14.783 kT | DeltaE = 6.528 20.177 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.033 kT | heat = -0.376 kT | DeltaE = -0.409 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.054 kT | heat = -1.380 kT | DeltaE = -1.434 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.069 kT | heat = -8.387 kT | DeltaE = -8.456 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.113 kT | heat = -27.617 kT | DeltaE = -27.731 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.215 kT | heat = -9.822 kT | DeltaE = -10.036 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.237 kT | heat = -39.397 kT | DeltaE = -39.159 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.700 kT | heat = -89.096 kT | DeltaE = -88.396 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.197 kT | heat = 5.975 kT | DeltaE = 6.172 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.104 kT | heat = 29.527 kT | DeltaE = 29.424 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.112 kT | heat = 2.128 kT | DeltaE = 2.016 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.012 kT | heat = -62.375 kT | DeltaE = -63.388 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.314 kT | heat = -16.316 kT | DeltaE = -16.626 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 7.214 kT | heat = -15.195 kT | DeltaE = -7.982 20.441 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.009 kT | heat = 8.257 kT | DeltaE = 8.248 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.030 kT | heat = 18.963 kT | DeltaE = 18.933 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.094 kT | heat = 3.640 kT | DeltaE = 3.546 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.016 kT | heat = -6.922 kT | DeltaE = -6.907 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.070 kT | heat = 22.003 kT | DeltaE = 22.073 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.147 kT | heat = 41.348 kT | DeltaE = 41.495 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.087 kT | heat = 4.400 kT | DeltaE = 4.312 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.831 kT | heat = -25.903 kT | DeltaE = -26.735 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.617 kT | heat = -52.089 kT | DeltaE = -53.708 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.663 kT | heat = 26.951 kT | DeltaE = 26.288 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.038 kT | heat = 49.909 kT | DeltaE = 47.873 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.655 kT | heat = 105.804 kT | DeltaE = 102.153 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -7.602 kT | heat = -28.782 kT | DeltaE = -36.383 20.084 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.005 kT | heat = 6.181 kT | DeltaE = 6.176 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.033 kT | heat = 0.761 kT | DeltaE = 0.728 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.002 kT | heat = -38.043 kT | DeltaE = -38.045 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.408 kT | heat = -36.103 kT | DeltaE = -36.511 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.154 kT | heat = -17.817 kT | DeltaE = -17.971 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.241 kT | heat = -39.938 kT | DeltaE = -39.696 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.637 kT | heat = -94.452 kT | DeltaE = -95.088 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.737 kT | heat = -89.303 kT | DeltaE = -90.038 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.343 kT | heat = 0.060 kT | DeltaE = -1.281 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.756 kT | heat = -50.606 kT | DeltaE = -51.362 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.335 kT | heat = 85.273 kT | DeltaE = 84.942 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.695 kT | heat = 29.152 kT | DeltaE = 26.457 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -5.789 kT | heat = -29.015 kT | DeltaE = -34.805 20.085 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.050 kT | heat = -26.908 kT | DeltaE = -26.858 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.173 kT | heat = -28.912 kT | DeltaE = -29.084 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.330 kT | heat = -62.871 kT | DeltaE = -63.202 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.273 kT | heat = -47.660 kT | DeltaE = -47.933 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.166 kT | heat = -20.253 kT | DeltaE = -20.087 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.426 kT | heat = -23.387 kT | DeltaE = -23.813 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.212 kT | heat = -40.214 kT | DeltaE = -40.000 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.225 kT | heat = -15.950 kT | DeltaE = -17.174 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.499 kT | heat = -16.125 kT | DeltaE = -17.624 timestep = 2.500 fs | nsteps = 512 | pseudowork = -3.058 kT | heat = -26.385 kT | DeltaE = -29.439 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -4.154 kT | heat = 24.551 kT | DeltaE = 20.402 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -5.662 kT | heat = -38.800 kT | DeltaE = -44.459 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.298 kT | heat = 40.520 kT | DeltaE = 38.227 20.426 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.064 kT | heat = -9.555 kT | DeltaE = -9.490 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.168 kT | heat = 16.798 kT | DeltaE = 16.967 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.853 kT | heat = 39.513 kT | DeltaE = 40.367 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.470 kT | heat = 16.511 kT | DeltaE = 17.981 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.364 kT | heat = -18.877 kT | DeltaE = -18.513 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.461 kT | heat = 18.108 kT | DeltaE = 17.647 timestep = 3.000 fs | nsteps = 64 | pseudowork = 2.579 kT | heat = 62.446 kT | DeltaE = 65.024 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.039 kT | heat = -15.058 kT | DeltaE = -14.020 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.260 kT | heat = 60.489 kT | DeltaE = 60.748 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.479 kT | heat = 97.003 kT | DeltaE = 97.484 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.278 kT | heat = 25.844 kT | DeltaE = 28.121 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 3.900 kT | heat = 53.254 kT | DeltaE = 57.154 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 13.610 kT | heat = 37.999 kT | DeltaE = 51.603 20.065 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.192 kT | heat = -23.622 kT | DeltaE = -23.813 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.469 kT | heat = -22.282 kT | DeltaE = -22.750 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.215 kT | heat = -52.515 kT | DeltaE = -51.300 timestep = 4.000 fs | nsteps = 8 | pseudowork = -0.498 kT | heat = -40.640 kT | DeltaE = -41.138 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.966 kT | heat = 15.874 kT | DeltaE = 18.841 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.509 kT | heat = 34.373 kT | DeltaE = 37.881 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.080 kT | heat = 41.302 kT | DeltaE = 44.381 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.623 kT | heat = 34.633 kT | DeltaE = 36.256 timestep = 4.000 fs | nsteps = 256 | pseudowork = 8.784 kT | heat = 12.944 kT | DeltaE = 21.726 timestep = 4.000 fs | nsteps = 512 | pseudowork = 12.180 kT | heat = 51.874 kT | DeltaE = 64.054 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 23.028 kT | heat = 21.244 kT | DeltaE = 44.272 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 37.428 kT | heat = 36.272 kT | DeltaE = 73.701 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 60.575 kT | heat = -50.998 kT | DeltaE = 9.578 20.060 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.510 kT | heat = -40.076 kT | DeltaE = -38.566 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.979 kT | heat = 7.626 kT | DeltaE = 9.605 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.703 kT | heat = 16.029 kT | DeltaE = 17.733 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.194 kT | heat = -28.171 kT | DeltaE = -28.365 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.772 kT | heat = -36.389 kT | DeltaE = -33.617 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.671 kT | heat = -17.110 kT | DeltaE = -13.439 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.662 kT | heat = 53.704 kT | DeltaE = 62.364 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.797 kT | heat = -52.452 kT | DeltaE = -40.656 timestep = 5.000 fs | nsteps = 256 | pseudowork = 19.626 kT | heat = 26.491 kT | DeltaE = 46.116 timestep = 5.000 fs | nsteps = 512 | pseudowork = 32.685 kT | heat = 99.765 kT | DeltaE = 132.449 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 51.489 kT | heat = 44.347 kT | DeltaE = 95.836 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 79.675 kT | heat = -45.102 kT | DeltaE = 34.564 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 167.847 kT | heat = -151.954 kT | DeltaE = 15.883 20.416 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.867 kT | heat = -0.673 kT | DeltaE = 3.194 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.504 kT | heat = -28.624 kT | DeltaE = -22.120 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.874 kT | heat = 35.694 kT | DeltaE = 43.570 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.378 kT | heat = 28.317 kT | DeltaE = 34.695 timestep = 6.000 fs | nsteps = 16 | pseudowork = 4.667 kT | heat = 9.532 kT | DeltaE = 14.200 timestep = 6.000 fs | nsteps = 32 | pseudowork = 15.155 kT | heat = 31.612 kT | DeltaE = 46.768 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.760 kT | heat = 5.130 kT | DeltaE = 22.891 timestep = 6.000 fs | nsteps = 128 | pseudowork = 25.891 kT | heat = 23.519 kT | DeltaE = 49.411 timestep = 6.000 fs | nsteps = 256 | pseudowork = 56.398 kT | heat = 8.044 kT | DeltaE = 64.441 timestep = 6.000 fs | nsteps = 512 | pseudowork = 75.722 kT | heat = -21.074 kT | DeltaE = 54.646 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 165.025 kT | heat = -63.341 kT | DeltaE = 101.685 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 321.666 kT | heat = -244.684 kT | DeltaE = 76.982 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 546.129 kT | heat = -485.519 kT | DeltaE = 60.603 20.065 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 4.531 kT | heat = -11.929 kT | DeltaE = -7.398 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.610 kT | heat = -21.980 kT | DeltaE = -9.370 timestep = 7.000 fs | nsteps = 4 | pseudowork = 19.337 kT | heat = 39.692 kT | DeltaE = 59.029 timestep = 7.000 fs | nsteps = 8 | pseudowork = 24.036 kT | heat = 49.437 kT | DeltaE = 73.474 timestep = 7.000 fs | nsteps = 16 | pseudowork = 32.501 kT | heat = 28.578 kT | DeltaE = 61.081 timestep = 7.000 fs | nsteps = 32 | pseudowork = 23.800 kT | heat = 23.150 kT | DeltaE = 46.952 timestep = 7.000 fs | nsteps = 64 | pseudowork = 43.239 kT | heat = -3.882 kT | DeltaE = 39.358 timestep = 7.000 fs | nsteps = 128 | pseudowork = 72.373 kT | heat = 23.202 kT | DeltaE = 95.577 timestep = 7.000 fs | nsteps = 256 | pseudowork = 93.175 kT | heat = -44.357 kT | DeltaE = 48.820 timestep = 7.000 fs | nsteps = 512 | pseudowork = 183.596 kT | heat = -119.897 kT | DeltaE = 63.698 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 379.170 kT | heat = -314.290 kT | DeltaE = 64.879 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 763.164 kT | heat = -616.313 kT | DeltaE = 146.848 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1487.589 kT | heat = -1377.585 kT | DeltaE = 109.998 20.066 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.266 kT | heat = 50.812 kT | DeltaE = 67.077 timestep = 8.000 fs | nsteps = 2 | pseudowork = 21.108 kT | heat = 78.706 kT | DeltaE = 99.815 timestep = 8.000 fs | nsteps = 4 | pseudowork = 35.508 kT | heat = 115.142 kT | DeltaE = 150.649 timestep = 8.000 fs | nsteps = 8 | pseudowork = 53.466 kT | heat = 124.647 kT | DeltaE = 178.113 timestep = 8.000 fs | nsteps = 16 | pseudowork = 37.529 kT | heat = 49.324 kT | DeltaE = 86.853 timestep = 8.000 fs | nsteps = 32 | pseudowork = 73.516 kT | heat = 102.478 kT | DeltaE = 175.993 timestep = 8.000 fs | nsteps = 64 | pseudowork = 105.420 kT | heat = 19.764 kT | DeltaE = 125.184 timestep = 8.000 fs | nsteps = 128 | pseudowork = 157.325 kT | heat = -22.961 kT | DeltaE = 134.363 timestep = 8.000 fs | nsteps = 256 | pseudowork = 319.915 kT | heat = -102.602 kT | DeltaE = 217.313 timestep = 8.000 fs | nsteps = 512 | pseudowork = 563.999 kT | heat = -354.631 kT | DeltaE = 209.368 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1122.207 kT | heat = -921.409 kT | DeltaE = 200.796 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2135.432 kT | heat = -2073.311 kT | DeltaE = 62.120 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4280.750 kT | heat = -4166.495 kT | DeltaE = 114.254 20.433 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 28.100 kT | heat = -19.031 kT | DeltaE = 9.069 timestep = 9.000 fs | nsteps = 2 | pseudowork = 39.278 kT | heat = 4.063 kT | DeltaE = 43.342 timestep = 9.000 fs | nsteps = 4 | pseudowork = 28.437 kT | heat = 44.601 kT | DeltaE = 73.038 timestep = 9.000 fs | nsteps = 8 | pseudowork = 54.096 kT | heat = 76.149 kT | DeltaE = 130.246 timestep = 9.000 fs | nsteps = 16 | pseudowork = 72.926 kT | heat = 106.211 kT | DeltaE = 179.138 timestep = 9.000 fs | nsteps = 32 | pseudowork = 130.916 kT | heat = 57.701 kT | DeltaE = 188.617 timestep = 9.000 fs | nsteps = 64 | pseudowork = 245.969 kT | heat = -140.012 kT | DeltaE = 105.957 timestep = 9.000 fs | nsteps = 128 | pseudowork = 461.395 kT | heat = -309.507 kT | DeltaE = 151.889 timestep = 9.000 fs | nsteps = 256 | pseudowork = 813.614 kT | heat = -517.164 kT | DeltaE = 296.452 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.001 s 242.557 s elapsed this iteration GHMC sample 112 / 1000 | accepted 9884 / 10000 (98.840 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.014 kT | heat = -7.557 kT | DeltaE = -7.542 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.044 kT | heat = -18.402 kT | DeltaE = -18.358 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.100 kT | heat = -11.225 kT | DeltaE = -11.124 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.102 kT | heat = -26.359 kT | DeltaE = -26.256 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.125 kT | heat = -22.112 kT | DeltaE = -21.987 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.059 kT | heat = -2.834 kT | DeltaE = -2.775 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.231 kT | heat = 16.963 kT | DeltaE = 16.732 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.542 kT | heat = 74.497 kT | DeltaE = 75.038 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.061 kT | heat = -6.947 kT | DeltaE = -5.886 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.412 kT | heat = 2.024 kT | DeltaE = 3.437 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.920 kT | heat = -64.830 kT | DeltaE = -56.911 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 13.323 kT | heat = -29.160 kT | DeltaE = -15.837 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 25.384 kT | heat = -16.973 kT | DeltaE = 8.408 20.043 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.018 kT | heat = -9.631 kT | DeltaE = -9.612 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.053 kT | heat = -25.599 kT | DeltaE = -25.545 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.087 kT | heat = -36.904 kT | DeltaE = -36.816 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.017 kT | heat = -21.151 kT | DeltaE = -21.134 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.071 kT | heat = -10.743 kT | DeltaE = -10.814 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.091 kT | heat = 33.278 kT | DeltaE = 33.369 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.153 kT | heat = -7.861 kT | DeltaE = -8.013 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.237 kT | heat = -21.502 kT | DeltaE = -21.738 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.114 kT | heat = -49.854 kT | DeltaE = -49.737 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.745 kT | heat = -17.331 kT | DeltaE = -16.585 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.296 kT | heat = -5.129 kT | DeltaE = -3.831 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.645 kT | heat = -85.116 kT | DeltaE = -84.463 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 0.073 kT | heat = -11.046 kT | DeltaE = -10.971 20.430 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.057 kT | heat = -26.969 kT | DeltaE = -26.912 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.104 kT | heat = -21.462 kT | DeltaE = -21.357 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.197 kT | heat = -8.015 kT | DeltaE = -7.819 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.085 kT | heat = -35.034 kT | DeltaE = -34.950 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.001 kT | heat = -47.655 kT | DeltaE = -47.655 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.461 kT | heat = -28.553 kT | DeltaE = -28.093 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.827 kT | heat = 39.239 kT | DeltaE = 40.066 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.129 kT | heat = -13.744 kT | DeltaE = -12.615 timestep = 1.500 fs | nsteps = 256 | pseudowork = 2.048 kT | heat = -10.193 kT | DeltaE = -8.146 timestep = 1.500 fs | nsteps = 512 | pseudowork = 2.796 kT | heat = -58.399 kT | DeltaE = -55.605 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 4.007 kT | heat = -114.708 kT | DeltaE = -110.702 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.954 kT | heat = -108.933 kT | DeltaE = -105.984 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 2.987 kT | heat = -95.538 kT | DeltaE = -92.556 20.138 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.129 kT | heat = -17.855 kT | DeltaE = -17.727 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.222 kT | heat = -20.290 kT | DeltaE = -20.068 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.228 kT | heat = -12.076 kT | DeltaE = -11.848 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.283 kT | heat = 13.426 kT | DeltaE = 13.710 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.259 kT | heat = -1.217 kT | DeltaE = -0.958 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.306 kT | heat = -29.437 kT | DeltaE = -29.743 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.928 kT | heat = 62.129 kT | DeltaE = 63.056 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.261 kT | heat = 9.031 kT | DeltaE = 8.769 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.650 kT | heat = -57.009 kT | DeltaE = -57.659 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.188 kT | heat = 40.952 kT | DeltaE = 41.141 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.198 kT | heat = -132.551 kT | DeltaE = -132.746 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.437 kT | heat = -71.539 kT | DeltaE = -71.979 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.986 kT | heat = -150.823 kT | DeltaE = -152.809 20.078 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.195 kT | heat = 12.622 kT | DeltaE = 12.817 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.434 kT | heat = 7.965 kT | DeltaE = 8.399 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.602 kT | heat = -32.060 kT | DeltaE = -31.458 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.076 kT | heat = -34.674 kT | DeltaE = -34.598 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.202 kT | heat = -42.497 kT | DeltaE = -42.699 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.151 kT | heat = -34.435 kT | DeltaE = -34.585 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.361 kT | heat = 38.734 kT | DeltaE = 39.096 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.382 kT | heat = 42.011 kT | DeltaE = 42.394 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.634 kT | heat = -56.130 kT | DeltaE = -57.764 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.071 kT | heat = 3.772 kT | DeltaE = 3.843 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.475 kT | heat = 0.267 kT | DeltaE = -0.206 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.132 kT | heat = 21.152 kT | DeltaE = 19.021 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -5.806 kT | heat = -49.309 kT | DeltaE = -55.115 20.446 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.579 kT | heat = 9.360 kT | DeltaE = 9.939 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.920 kT | heat = 3.406 kT | DeltaE = 4.327 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.312 kT | heat = 15.253 kT | DeltaE = 15.566 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.588 kT | heat = 2.918 kT | DeltaE = 3.506 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.600 kT | heat = 5.790 kT | DeltaE = 6.391 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.014 kT | heat = -10.437 kT | DeltaE = -10.450 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.293 kT | heat = 52.614 kT | DeltaE = 53.908 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.128 kT | heat = 21.483 kT | DeltaE = 21.613 timestep = 3.000 fs | nsteps = 256 | pseudowork = -3.109 kT | heat = 50.974 kT | DeltaE = 47.867 timestep = 3.000 fs | nsteps = 512 | pseudowork = -4.322 kT | heat = -79.399 kT | DeltaE = -83.719 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -3.577 kT | heat = 31.943 kT | DeltaE = 28.367 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -0.944 kT | heat = 36.098 kT | DeltaE = 35.151 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -2.797 kT | heat = 11.426 kT | DeltaE = 8.624 20.137 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.497 kT | heat = 5.295 kT | DeltaE = 5.792 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.613 kT | heat = -2.434 kT | DeltaE = -1.821 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.776 kT | heat = 16.971 kT | DeltaE = 17.747 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.589 kT | heat = -12.410 kT | DeltaE = -11.821 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.829 kT | heat = 24.747 kT | DeltaE = 26.576 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.587 kT | heat = 44.717 kT | DeltaE = 45.304 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.281 kT | heat = 5.385 kT | DeltaE = 6.666 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.051 kT | heat = -11.058 kT | DeltaE = -10.007 timestep = 4.000 fs | nsteps = 256 | pseudowork = -1.010 kT | heat = -54.327 kT | DeltaE = -55.337 timestep = 4.000 fs | nsteps = 512 | pseudowork = 3.485 kT | heat = -117.381 kT | DeltaE = -113.896 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 7.637 kT | heat = 44.357 kT | DeltaE = 51.995 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 11.020 kT | heat = -50.188 kT | DeltaE = -39.169 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 34.923 kT | heat = 14.093 kT | DeltaE = 49.012 20.064 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.381 kT | heat = -30.867 kT | DeltaE = -29.485 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.016 kT | heat = -16.601 kT | DeltaE = -14.585 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.608 kT | heat = 16.401 kT | DeltaE = 20.010 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.088 kT | heat = 32.026 kT | DeltaE = 34.115 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.926 kT | heat = 10.195 kT | DeltaE = 13.122 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.477 kT | heat = 66.476 kT | DeltaE = 69.953 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.754 kT | heat = 38.590 kT | DeltaE = 46.345 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.651 kT | heat = 46.002 kT | DeltaE = 54.654 timestep = 5.000 fs | nsteps = 256 | pseudowork = 10.370 kT | heat = 4.910 kT | DeltaE = 15.281 timestep = 5.000 fs | nsteps = 512 | pseudowork = 20.581 kT | heat = -39.780 kT | DeltaE = -19.200 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 59.831 kT | heat = -112.602 kT | DeltaE = -52.767 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 105.147 kT | heat = -150.264 kT | DeltaE = -45.108 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 197.390 kT | heat = -149.973 kT | DeltaE = 47.416 20.418 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.353 kT | heat = -10.077 kT | DeltaE = -6.724 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.202 kT | heat = -28.439 kT | DeltaE = -24.237 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.248 kT | heat = -42.105 kT | DeltaE = -38.857 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.301 kT | heat = -38.889 kT | DeltaE = -35.589 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.618 kT | heat = 41.139 kT | DeltaE = 47.756 timestep = 6.000 fs | nsteps = 32 | pseudowork = 6.095 kT | heat = 21.567 kT | DeltaE = 27.662 timestep = 6.000 fs | nsteps = 64 | pseudowork = 9.008 kT | heat = -7.886 kT | DeltaE = 1.122 timestep = 6.000 fs | nsteps = 128 | pseudowork = 22.928 kT | heat = -79.151 kT | DeltaE = -56.223 timestep = 6.000 fs | nsteps = 256 | pseudowork = 41.932 kT | heat = -45.326 kT | DeltaE = -3.394 timestep = 6.000 fs | nsteps = 512 | pseudowork = 62.558 kT | heat = -44.904 kT | DeltaE = 17.657 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 125.499 kT | heat = -110.415 kT | DeltaE = 15.087 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 258.302 kT | heat = -272.122 kT | DeltaE = -13.819 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 556.203 kT | heat = -456.397 kT | DeltaE = 99.810 20.121 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.874 kT | heat = -7.065 kT | DeltaE = 4.809 timestep = 7.000 fs | nsteps = 2 | pseudowork = 9.330 kT | heat = -20.627 kT | DeltaE = -11.297 timestep = 7.000 fs | nsteps = 4 | pseudowork = 14.496 kT | heat = 25.746 kT | DeltaE = 40.241 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.282 kT | heat = -8.160 kT | DeltaE = 7.121 timestep = 7.000 fs | nsteps = 16 | pseudowork = 28.674 kT | heat = 49.383 kT | DeltaE = 78.057 timestep = 7.000 fs | nsteps = 32 | pseudowork = 28.459 kT | heat = -7.636 kT | DeltaE = 20.823 timestep = 7.000 fs | nsteps = 64 | pseudowork = 45.583 kT | heat = 27.958 kT | DeltaE = 73.541 timestep = 7.000 fs | nsteps = 128 | pseudowork = 50.176 kT | heat = -29.718 kT | DeltaE = 20.458 timestep = 7.000 fs | nsteps = 256 | pseudowork = 95.694 kT | heat = -64.798 kT | DeltaE = 30.896 timestep = 7.000 fs | nsteps = 512 | pseudowork = 188.640 kT | heat = -171.517 kT | DeltaE = 17.123 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 416.737 kT | heat = -299.510 kT | DeltaE = 117.229 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 784.789 kT | heat = -720.686 kT | DeltaE = 64.109 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1514.834 kT | heat = -1466.564 kT | DeltaE = 48.271 20.061 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 14.316 kT | heat = -8.988 kT | DeltaE = 5.328 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.922 kT | heat = 21.078 kT | DeltaE = 42.001 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.470 kT | heat = 20.186 kT | DeltaE = 43.656 timestep = 8.000 fs | nsteps = 8 | pseudowork = 22.643 kT | heat = 28.452 kT | DeltaE = 51.096 timestep = 8.000 fs | nsteps = 16 | pseudowork = 25.932 kT | heat = 20.592 kT | DeltaE = 46.525 timestep = 8.000 fs | nsteps = 32 | pseudowork = 53.654 kT | heat = 21.933 kT | DeltaE = 75.587 timestep = 8.000 fs | nsteps = 64 | pseudowork = 92.727 kT | heat = 1.957 kT | DeltaE = 94.684 timestep = 8.000 fs | nsteps = 128 | pseudowork = 155.259 kT | heat = -106.918 kT | DeltaE = 48.341 timestep = 8.000 fs | nsteps = 256 | pseudowork = 283.195 kT | heat = -241.222 kT | DeltaE = 41.975 timestep = 8.000 fs | nsteps = 512 | pseudowork = 540.018 kT | heat = -418.119 kT | DeltaE = 121.900 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1088.280 kT | heat = -1002.889 kT | DeltaE = 85.393 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2082.016 kT | heat = -2042.676 kT | DeltaE = 39.339 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4197.481 kT | heat = -4142.611 kT | DeltaE = 54.874 20.410 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 38.961 kT | heat = 17.551 kT | DeltaE = 56.513 timestep = 9.000 fs | nsteps = 2 | pseudowork = 41.036 kT | heat = 57.242 kT | DeltaE = 98.278 timestep = 9.000 fs | nsteps = 4 | pseudowork = 56.963 kT | heat = 71.565 kT | DeltaE = 128.527 timestep = 9.000 fs | nsteps = 8 | pseudowork = 61.272 kT | heat = 94.293 kT | DeltaE = 155.565 timestep = 9.000 fs | nsteps = 16 | pseudowork = 90.061 kT | heat = 44.247 kT | DeltaE = 134.307 timestep = 9.000 fs | nsteps = 32 | pseudowork = 131.390 kT | heat = -53.350 kT | DeltaE = 78.039 timestep = 9.000 fs | nsteps = 64 | pseudowork = 249.783 kT | heat = -138.983 kT | DeltaE = 110.799 timestep = 9.000 fs | nsteps = 128 | pseudowork = 441.485 kT | heat = -299.209 kT | DeltaE = 142.276 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.057 s 242.640 s elapsed this iteration GHMC sample 113 / 1000 | accepted 9887 / 10000 (98.870 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.020 kT | heat = 3.958 kT | DeltaE = 3.939 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.001 kT | heat = 7.251 kT | DeltaE = 7.250 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.028 kT | heat = 8.105 kT | DeltaE = 8.076 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.013 kT | heat = 48.420 kT | DeltaE = 48.432 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.026 kT | heat = 65.593 kT | DeltaE = 65.566 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.390 kT | heat = 79.645 kT | DeltaE = 79.255 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.289 kT | heat = 53.406 kT | DeltaE = 53.117 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.831 kT | heat = 81.737 kT | DeltaE = 80.905 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.596 kT | heat = 81.670 kT | DeltaE = 82.265 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.345 kT | heat = 41.378 kT | DeltaE = 43.721 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 1.175 kT | heat = 31.295 kT | DeltaE = 32.464 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 5.364 kT | heat = 30.059 kT | DeltaE = 35.417 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 12.332 kT | heat = 70.636 kT | DeltaE = 82.969 20.074 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.036 kT | heat = 0.774 kT | DeltaE = 0.737 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.037 kT | heat = 3.932 kT | DeltaE = 3.894 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.040 kT | heat = -23.013 kT | DeltaE = -23.054 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.065 kT | heat = -25.089 kT | DeltaE = -25.155 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.022 kT | heat = 35.676 kT | DeltaE = 35.653 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.184 kT | heat = 23.933 kT | DeltaE = 24.116 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.100 kT | heat = 41.852 kT | DeltaE = 41.951 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.574 kT | heat = -19.312 kT | DeltaE = -19.887 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.738 kT | heat = 85.024 kT | DeltaE = 84.286 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.949 kT | heat = 24.601 kT | DeltaE = 23.649 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.657 kT | heat = 1.731 kT | DeltaE = 0.074 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -3.052 kT | heat = 80.259 kT | DeltaE = 77.210 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -0.349 kT | heat = 71.098 kT | DeltaE = 70.762 20.069 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.034 kT | heat = 17.516 kT | DeltaE = 17.482 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.058 kT | heat = 9.513 kT | DeltaE = 9.455 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.059 kT | heat = 42.711 kT | DeltaE = 42.652 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.090 kT | heat = 22.271 kT | DeltaE = 22.181 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.176 kT | heat = -27.458 kT | DeltaE = -27.634 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.183 kT | heat = 70.322 kT | DeltaE = 70.139 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.059 kT | heat = 129.193 kT | DeltaE = 129.134 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.399 kT | heat = 81.905 kT | DeltaE = 81.507 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.147 kT | heat = 52.629 kT | DeltaE = 52.479 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.303 kT | heat = 89.061 kT | DeltaE = 87.755 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -4.439 kT | heat = 23.398 kT | DeltaE = 18.952 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -5.892 kT | heat = 48.647 kT | DeltaE = 42.750 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.268 kT | heat = 26.393 kT | DeltaE = 24.119 20.079 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.082 kT | heat = 13.944 kT | DeltaE = 13.862 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.060 kT | heat = 31.578 kT | DeltaE = 31.518 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.176 kT | heat = 57.890 kT | DeltaE = 58.065 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.049 kT | heat = 57.895 kT | DeltaE = 57.944 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.199 kT | heat = 16.540 kT | DeltaE = 16.739 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.075 kT | heat = 26.294 kT | DeltaE = 26.369 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.857 kT | heat = 115.690 kT | DeltaE = 116.547 timestep = 2.000 fs | nsteps = 128 | pseudowork = 1.215 kT | heat = 78.254 kT | DeltaE = 79.467 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.730 kT | heat = -5.227 kT | DeltaE = -3.496 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.035 kT | heat = -13.882 kT | DeltaE = -13.846 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.396 kT | heat = -31.476 kT | DeltaE = -31.871 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.790 kT | heat = 117.690 kT | DeltaE = 114.901 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.636 kT | heat = 34.570 kT | DeltaE = 30.931 20.422 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.272 kT | heat = 3.808 kT | DeltaE = 3.536 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.383 kT | heat = 3.753 kT | DeltaE = 3.370 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.177 kT | heat = -6.708 kT | DeltaE = -6.885 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.441 kT | heat = -3.227 kT | DeltaE = -3.668 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.263 kT | heat = 25.250 kT | DeltaE = 24.986 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.757 kT | heat = 54.409 kT | DeltaE = 53.652 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.035 kT | heat = 125.145 kT | DeltaE = 126.180 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.380 kT | heat = 146.641 kT | DeltaE = 147.021 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.227 kT | heat = 110.329 kT | DeltaE = 110.556 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.098 kT | heat = 39.394 kT | DeltaE = 39.297 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.071 kT | heat = 0.046 kT | DeltaE = 1.117 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.638 kT | heat = 70.893 kT | DeltaE = 71.527 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -6.187 kT | heat = 82.383 kT | DeltaE = 76.189 20.074 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.082 kT | heat = 27.405 kT | DeltaE = 27.487 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.509 kT | heat = 63.019 kT | DeltaE = 63.528 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.763 kT | heat = 52.482 kT | DeltaE = 53.244 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.562 kT | heat = 73.729 kT | DeltaE = 73.167 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.115 kT | heat = 108.740 kT | DeltaE = 108.855 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.057 kT | heat = 39.664 kT | DeltaE = 39.720 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.141 kT | heat = 65.468 kT | DeltaE = 66.609 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.678 kT | heat = 46.786 kT | DeltaE = 48.465 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.634 kT | heat = 38.549 kT | DeltaE = 41.182 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.600 kT | heat = 67.280 kT | DeltaE = 68.878 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.245 kT | heat = 23.240 kT | DeltaE = 26.490 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 3.748 kT | heat = 13.324 kT | DeltaE = 17.076 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 14.664 kT | heat = 22.039 kT | DeltaE = 36.708 20.058 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.721 kT | heat = -0.626 kT | DeltaE = -1.347 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.262 kT | heat = 8.742 kT | DeltaE = 9.003 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.134 kT | heat = 55.223 kT | DeltaE = 55.357 timestep = 4.000 fs | nsteps = 8 | pseudowork = -0.588 kT | heat = 41.667 kT | DeltaE = 41.079 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.453 kT | heat = 66.066 kT | DeltaE = 65.613 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.955 kT | heat = 122.602 kT | DeltaE = 123.556 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.138 kT | heat = 118.490 kT | DeltaE = 120.627 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.623 kT | heat = 37.140 kT | DeltaE = 38.762 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.667 kT | heat = 59.594 kT | DeltaE = 64.262 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.391 kT | heat = -0.187 kT | DeltaE = 4.207 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 14.691 kT | heat = 120.012 kT | DeltaE = 134.702 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 28.412 kT | heat = 34.670 kT | DeltaE = 63.079 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 58.739 kT | heat = -45.187 kT | DeltaE = 13.548 20.419 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.286 kT | heat = 29.919 kT | DeltaE = 30.205 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.950 kT | heat = 46.504 kT | DeltaE = 49.455 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.131 kT | heat = 44.235 kT | DeltaE = 45.366 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.599 kT | heat = 48.844 kT | DeltaE = 49.443 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.814 kT | heat = 107.156 kT | DeltaE = 107.970 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.835 kT | heat = 72.807 kT | DeltaE = 76.642 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.752 kT | heat = 55.648 kT | DeltaE = 59.400 timestep = 5.000 fs | nsteps = 128 | pseudowork = 12.266 kT | heat = 138.387 kT | DeltaE = 150.654 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.352 kT | heat = 34.377 kT | DeltaE = 47.730 timestep = 5.000 fs | nsteps = 512 | pseudowork = 19.695 kT | heat = 8.451 kT | DeltaE = 28.146 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 55.318 kT | heat = 108.619 kT | DeltaE = 163.937 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 124.452 kT | heat = -131.981 kT | DeltaE = -7.530 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 212.155 kT | heat = -247.021 kT | DeltaE = -34.868 20.060 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.789 kT | heat = -2.142 kT | DeltaE = -0.354 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.224 kT | heat = -5.743 kT | DeltaE = -1.520 timestep = 6.000 fs | nsteps = 4 | pseudowork = 1.108 kT | heat = 38.468 kT | DeltaE = 39.576 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.284 kT | heat = 33.518 kT | DeltaE = 36.802 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.886 kT | heat = 108.998 kT | DeltaE = 115.884 timestep = 6.000 fs | nsteps = 32 | pseudowork = 5.312 kT | heat = 155.435 kT | DeltaE = 160.746 timestep = 6.000 fs | nsteps = 64 | pseudowork = 9.262 kT | heat = 119.518 kT | DeltaE = 128.780 timestep = 6.000 fs | nsteps = 128 | pseudowork = 26.202 kT | heat = 147.759 kT | DeltaE = 173.960 timestep = 6.000 fs | nsteps = 256 | pseudowork = 39.550 kT | heat = 120.543 kT | DeltaE = 160.091 timestep = 6.000 fs | nsteps = 512 | pseudowork = 82.970 kT | heat = 0.668 kT | DeltaE = 83.639 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 173.655 kT | heat = -72.046 kT | DeltaE = 101.606 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 324.264 kT | heat = -223.896 kT | DeltaE = 100.364 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 581.478 kT | heat = -496.232 kT | DeltaE = 85.249 20.066 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 4.076 kT | heat = 7.111 kT | DeltaE = 11.186 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.010 kT | heat = 26.834 kT | DeltaE = 34.843 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.433 kT | heat = 77.455 kT | DeltaE = 84.888 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.529 kT | heat = 106.375 kT | DeltaE = 117.903 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.544 kT | heat = 93.847 kT | DeltaE = 109.391 timestep = 7.000 fs | nsteps = 32 | pseudowork = 31.274 kT | heat = 198.650 kT | DeltaE = 229.923 timestep = 7.000 fs | nsteps = 64 | pseudowork = 40.227 kT | heat = 179.513 kT | DeltaE = 219.738 timestep = 7.000 fs | nsteps = 128 | pseudowork = 72.352 kT | heat = 112.640 kT | DeltaE = 184.990 timestep = 7.000 fs | nsteps = 256 | pseudowork = 130.397 kT | heat = 6.217 kT | DeltaE = 136.612 timestep = 7.000 fs | nsteps = 512 | pseudowork = 196.724 kT | heat = -57.833 kT | DeltaE = 138.892 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 367.005 kT | heat = -210.799 kT | DeltaE = 156.205 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 748.918 kT | heat = -593.522 kT | DeltaE = 155.400 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1462.791 kT | heat = -1348.122 kT | DeltaE = 114.672 20.439 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 20.188 kT | heat = 47.694 kT | DeltaE = 67.882 timestep = 8.000 fs | nsteps = 2 | pseudowork = 19.195 kT | heat = 82.247 kT | DeltaE = 101.442 timestep = 8.000 fs | nsteps = 4 | pseudowork = 18.583 kT | heat = 66.160 kT | DeltaE = 84.743 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.956 kT | heat = 78.814 kT | DeltaE = 109.770 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.391 kT | heat = 92.893 kT | DeltaE = 131.283 timestep = 8.000 fs | nsteps = 32 | pseudowork = 57.267 kT | heat = 75.010 kT | DeltaE = 132.277 timestep = 8.000 fs | nsteps = 64 | pseudowork = 92.695 kT | heat = 90.397 kT | DeltaE = 183.091 timestep = 8.000 fs | nsteps = 128 | pseudowork = 151.093 kT | heat = -40.551 kT | DeltaE = 110.543 timestep = 8.000 fs | nsteps = 256 | pseudowork = 290.169 kT | heat = -195.894 kT | DeltaE = 94.275 timestep = 8.000 fs | nsteps = 512 | pseudowork = 580.191 kT | heat = -461.826 kT | DeltaE = 118.366 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 999.220 kT | heat = -781.901 kT | DeltaE = 217.321 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1960.739 kT | heat = -1841.847 kT | DeltaE = 118.893 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3945.872 kT | heat = -3835.253 kT | DeltaE = 110.631 20.061 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 33.855 kT | heat = 54.632 kT | DeltaE = 88.487 timestep = 9.000 fs | nsteps = 2 | pseudowork = 28.709 kT | heat = 77.881 kT | DeltaE = 106.590 timestep = 9.000 fs | nsteps = 4 | pseudowork = 42.037 kT | heat = 117.576 kT | DeltaE = 159.613 timestep = 9.000 fs | nsteps = 8 | pseudowork = 50.912 kT | heat = 171.405 kT | DeltaE = 222.317 timestep = 9.000 fs | nsteps = 16 | pseudowork = 93.292 kT | heat = 126.945 kT | DeltaE = 220.237 timestep = 9.000 fs | nsteps = 32 | pseudowork = 116.763 kT | heat = -42.678 kT | DeltaE = 74.085 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.987 s 242.489 s elapsed this iteration GHMC sample 114 / 1000 | accepted 9889 / 10000 (98.890 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.024 kT | heat = -8.257 kT | DeltaE = -8.281 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.071 kT | heat = -0.341 kT | DeltaE = -0.412 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.195 kT | heat = 7.776 kT | DeltaE = 7.580 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.367 kT | heat = 14.051 kT | DeltaE = 13.684 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.591 kT | heat = -0.166 kT | DeltaE = -0.757 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.424 kT | heat = 21.547 kT | DeltaE = 21.122 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.034 kT | heat = 31.912 kT | DeltaE = 31.945 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.222 kT | heat = -34.366 kT | DeltaE = -34.588 timestep = 0.500 fs | nsteps = 256 | pseudowork = -0.706 kT | heat = -48.360 kT | DeltaE = -49.066 timestep = 0.500 fs | nsteps = 512 | pseudowork = 0.314 kT | heat = -12.953 kT | DeltaE = -12.641 timestep = 0.500 fs | nsteps = 1024 | pseudowork = -0.214 kT | heat = -49.469 kT | DeltaE = -49.685 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 6.023 kT | heat = -83.026 kT | DeltaE = -77.006 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.903 kT | heat = -56.221 kT | DeltaE = -31.319 20.043 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.041 kT | heat = -14.943 kT | DeltaE = -14.985 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.065 kT | heat = -6.087 kT | DeltaE = -6.152 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.117 kT | heat = 3.122 kT | DeltaE = 3.005 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.088 kT | heat = 11.940 kT | DeltaE = 11.851 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.111 kT | heat = 4.006 kT | DeltaE = 3.895 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.007 kT | heat = 5.595 kT | DeltaE = 5.588 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.124 kT | heat = 7.268 kT | DeltaE = 7.144 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.736 kT | heat = -17.817 kT | DeltaE = -18.553 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.721 kT | heat = -20.557 kT | DeltaE = -21.280 timestep = 1.000 fs | nsteps = 512 | pseudowork = -2.119 kT | heat = -28.859 kT | DeltaE = -30.979 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.513 kT | heat = -22.870 kT | DeltaE = -21.361 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.354 kT | heat = 24.477 kT | DeltaE = 24.831 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.325 kT | heat = -46.258 kT | DeltaE = -43.935 20.132 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.047 kT | heat = -1.948 kT | DeltaE = -1.995 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.116 kT | heat = -15.094 kT | DeltaE = -15.211 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.273 kT | heat = -6.186 kT | DeltaE = -6.460 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.222 kT | heat = -6.516 kT | DeltaE = -6.737 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.039 kT | heat = 25.286 kT | DeltaE = 25.326 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.374 kT | heat = -31.226 kT | DeltaE = -30.853 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.727 kT | heat = -21.017 kT | DeltaE = -20.290 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.395 kT | heat = -37.731 kT | DeltaE = -37.336 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.629 kT | heat = -78.581 kT | DeltaE = -79.210 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.792 kT | heat = -50.660 kT | DeltaE = -51.448 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.170 kT | heat = -74.731 kT | DeltaE = -76.898 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.555 kT | heat = -63.719 kT | DeltaE = -66.271 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.277 kT | heat = -77.655 kT | DeltaE = -79.933 20.058 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.064 kT | heat = -6.072 kT | DeltaE = -6.136 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.190 kT | heat = -4.137 kT | DeltaE = -4.327 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.229 kT | heat = -1.605 kT | DeltaE = -1.833 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.371 kT | heat = 16.877 kT | DeltaE = 17.249 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.097 kT | heat = 4.490 kT | DeltaE = 4.588 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.086 kT | heat = 5.659 kT | DeltaE = 5.747 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.368 kT | heat = -23.111 kT | DeltaE = -22.740 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.803 kT | heat = -41.750 kT | DeltaE = -40.944 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.912 kT | heat = -8.476 kT | DeltaE = -9.383 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.239 kT | heat = -84.953 kT | DeltaE = -84.710 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.030 kT | heat = -20.738 kT | DeltaE = -20.765 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.188 kT | heat = 74.840 kT | DeltaE = 75.032 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.446 kT | heat = -42.749 kT | DeltaE = -43.190 20.413 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.200 kT | heat = 1.890 kT | DeltaE = 1.690 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.380 kT | heat = -26.367 kT | DeltaE = -26.748 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.221 kT | heat = -38.075 kT | DeltaE = -38.296 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.404 kT | heat = -32.204 kT | DeltaE = -32.608 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.019 kT | heat = -53.191 kT | DeltaE = -53.173 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.068 kT | heat = -36.542 kT | DeltaE = -36.473 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.070 kT | heat = -35.306 kT | DeltaE = -35.376 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.438 kT | heat = -79.421 kT | DeltaE = -78.982 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.805 kT | heat = -8.458 kT | DeltaE = -7.652 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.547 kT | heat = -36.124 kT | DeltaE = -37.669 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -3.100 kT | heat = -35.719 kT | DeltaE = -38.818 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -9.379 kT | heat = -47.609 kT | DeltaE = -56.990 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -10.310 kT | heat = -57.465 kT | DeltaE = -67.775 20.104 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.208 kT | heat = 5.023 kT | DeltaE = 4.815 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.187 kT | heat = -15.227 kT | DeltaE = -15.414 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.087 kT | heat = -4.205 kT | DeltaE = -4.292 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.164 kT | heat = 4.013 kT | DeltaE = 3.848 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.599 kT | heat = 28.129 kT | DeltaE = 28.728 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.704 kT | heat = -47.615 kT | DeltaE = -45.911 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.078 kT | heat = -28.439 kT | DeltaE = -27.362 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.244 kT | heat = -10.109 kT | DeltaE = -7.866 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.195 kT | heat = -35.741 kT | DeltaE = -32.548 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.894 kT | heat = -21.053 kT | DeltaE = -17.164 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.792 kT | heat = -20.540 kT | DeltaE = -17.752 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 4.910 kT | heat = -27.926 kT | DeltaE = -23.022 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 14.710 kT | heat = -11.967 kT | DeltaE = 2.733 20.068 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.598 kT | heat = 13.414 kT | DeltaE = 12.816 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.802 kT | heat = -9.128 kT | DeltaE = -9.931 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.067 kT | heat = -30.281 kT | DeltaE = -30.214 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.832 kT | heat = -16.103 kT | DeltaE = -15.270 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.417 kT | heat = -27.288 kT | DeltaE = -26.871 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.512 kT | heat = 0.338 kT | DeltaE = 2.850 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.889 kT | heat = 53.207 kT | DeltaE = 55.096 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.999 kT | heat = -35.710 kT | DeltaE = -30.711 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.503 kT | heat = 25.291 kT | DeltaE = 31.792 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.758 kT | heat = -75.059 kT | DeltaE = -69.303 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 14.293 kT | heat = -93.114 kT | DeltaE = -78.828 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 23.959 kT | heat = 67.318 kT | DeltaE = 91.274 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 44.995 kT | heat = -82.790 kT | DeltaE = -37.794 20.435 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -1.330 kT | heat = 42.590 kT | DeltaE = 41.261 timestep = 5.000 fs | nsteps = 2 | pseudowork = -1.111 kT | heat = 26.529 kT | DeltaE = 25.418 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.877 kT | heat = 73.381 kT | DeltaE = 77.258 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.560 kT | heat = 35.737 kT | DeltaE = 38.297 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.329 kT | heat = -20.571 kT | DeltaE = -19.242 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.301 kT | heat = 39.588 kT | DeltaE = 43.889 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.249 kT | heat = 7.792 kT | DeltaE = 13.042 timestep = 5.000 fs | nsteps = 128 | pseudowork = 3.365 kT | heat = -39.944 kT | DeltaE = -36.577 timestep = 5.000 fs | nsteps = 256 | pseudowork = 5.980 kT | heat = -17.032 kT | DeltaE = -11.051 timestep = 5.000 fs | nsteps = 512 | pseudowork = 21.272 kT | heat = -15.582 kT | DeltaE = 5.689 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 48.620 kT | heat = -185.209 kT | DeltaE = -136.593 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 85.898 kT | heat = -110.796 kT | DeltaE = -24.906 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 167.854 kT | heat = -153.861 kT | DeltaE = 13.982 20.137 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.124 kT | heat = 34.363 kT | DeltaE = 35.487 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.078 kT | heat = 0.741 kT | DeltaE = 6.818 timestep = 6.000 fs | nsteps = 4 | pseudowork = 0.752 kT | heat = -14.317 kT | DeltaE = -13.565 timestep = 6.000 fs | nsteps = 8 | pseudowork = 4.670 kT | heat = 40.758 kT | DeltaE = 45.428 timestep = 6.000 fs | nsteps = 16 | pseudowork = 7.666 kT | heat = 33.698 kT | DeltaE = 41.364 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.812 kT | heat = 94.752 kT | DeltaE = 106.563 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.589 kT | heat = -0.017 kT | DeltaE = 15.571 timestep = 6.000 fs | nsteps = 128 | pseudowork = 16.589 kT | heat = -25.818 kT | DeltaE = -9.229 timestep = 6.000 fs | nsteps = 256 | pseudowork = 26.851 kT | heat = 14.266 kT | DeltaE = 41.116 timestep = 6.000 fs | nsteps = 512 | pseudowork = 57.983 kT | heat = -49.256 kT | DeltaE = 8.726 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 115.900 kT | heat = -83.077 kT | DeltaE = 32.821 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 253.075 kT | heat = -215.310 kT | DeltaE = 37.762 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 507.115 kT | heat = -529.917 kT | DeltaE = -22.810 20.110 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.166 kT | heat = 11.037 kT | DeltaE = 20.204 timestep = 7.000 fs | nsteps = 2 | pseudowork = 17.703 kT | heat = -10.445 kT | DeltaE = 7.258 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.856 kT | heat = -29.018 kT | DeltaE = -21.163 timestep = 7.000 fs | nsteps = 8 | pseudowork = 18.772 kT | heat = 67.248 kT | DeltaE = 86.020 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.815 kT | heat = 90.517 kT | DeltaE = 106.333 timestep = 7.000 fs | nsteps = 32 | pseudowork = 15.805 kT | heat = 12.615 kT | DeltaE = 28.420 timestep = 7.000 fs | nsteps = 64 | pseudowork = 30.172 kT | heat = 33.747 kT | DeltaE = 63.918 timestep = 7.000 fs | nsteps = 128 | pseudowork = 77.717 kT | heat = 25.497 kT | DeltaE = 103.215 timestep = 7.000 fs | nsteps = 256 | pseudowork = 113.727 kT | heat = 17.538 kT | DeltaE = 131.263 timestep = 7.000 fs | nsteps = 512 | pseudowork = 205.575 kT | heat = -121.871 kT | DeltaE = 83.700 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 405.993 kT | heat = -354.429 kT | DeltaE = 51.557 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 784.721 kT | heat = -678.407 kT | DeltaE = 106.301 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1471.749 kT | heat = -1418.856 kT | DeltaE = 52.877 20.398 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.958 kT | heat = -18.305 kT | DeltaE = -1.347 timestep = 8.000 fs | nsteps = 2 | pseudowork = 24.590 kT | heat = 10.051 kT | DeltaE = 34.640 timestep = 8.000 fs | nsteps = 4 | pseudowork = 15.439 kT | heat = 6.527 kT | DeltaE = 21.967 timestep = 8.000 fs | nsteps = 8 | pseudowork = 24.788 kT | heat = 11.678 kT | DeltaE = 36.465 timestep = 8.000 fs | nsteps = 16 | pseudowork = 35.298 kT | heat = -12.852 kT | DeltaE = 22.447 timestep = 8.000 fs | nsteps = 32 | pseudowork = 33.164 kT | heat = -50.346 kT | DeltaE = -17.181 timestep = 8.000 fs | nsteps = 64 | pseudowork = 71.039 kT | heat = -138.650 kT | DeltaE = -67.611 timestep = 8.000 fs | nsteps = 128 | pseudowork = 155.525 kT | heat = -179.802 kT | DeltaE = -24.277 timestep = 8.000 fs | nsteps = 256 | pseudowork = 281.916 kT | heat = -202.977 kT | DeltaE = 78.939 timestep = 8.000 fs | nsteps = 512 | pseudowork = 529.058 kT | heat = -460.520 kT | DeltaE = 68.537 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 961.876 kT | heat = -899.232 kT | DeltaE = 62.643 timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.054 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 50.051 kT | heat = 68.496 kT | DeltaE = 118.547 timestep = 9.000 fs | nsteps = 2 | pseudowork = 39.065 kT | heat = 71.631 kT | DeltaE = 110.696 timestep = 9.000 fs | nsteps = 4 | pseudowork = 62.038 kT | heat = 84.529 kT | DeltaE = 146.567 timestep = 9.000 fs | nsteps = 8 | pseudowork = 95.114 kT | heat = 115.375 kT | DeltaE = 210.488 timestep = 9.000 fs | nsteps = 16 | pseudowork = 123.562 kT | heat = 42.762 kT | DeltaE = 166.324 timestep = 9.000 fs | nsteps = 32 | pseudowork = 137.190 kT | heat = -36.947 kT | DeltaE = 100.242 timestep = 9.000 fs | nsteps = 64 | pseudowork = 250.942 kT | heat = -136.175 kT | DeltaE = 114.766 timestep = 9.000 fs | nsteps = 128 | pseudowork = 426.860 kT | heat = -233.919 kT | DeltaE = 192.939 timestep = 9.000 fs | nsteps = 256 | pseudowork = 763.532 kT | heat = -663.066 kT | DeltaE = 100.464 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.989 s 242.641 s elapsed this iteration GHMC sample 115 / 1000 | accepted 9894 / 10000 (98.940 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.005 kT | heat = -2.689 kT | DeltaE = -2.693 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.025 kT | heat = 13.740 kT | DeltaE = 13.716 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.030 kT | heat = 13.545 kT | DeltaE = 13.515 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.069 kT | heat = 28.984 kT | DeltaE = 28.915 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.074 kT | heat = 50.176 kT | DeltaE = 50.103 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.195 kT | heat = 32.656 kT | DeltaE = 32.851 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.532 kT | heat = -10.496 kT | DeltaE = -9.964 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.309 kT | heat = 26.844 kT | DeltaE = 27.154 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.546 kT | heat = 31.280 kT | DeltaE = 32.824 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.517 kT | heat = -28.774 kT | DeltaE = -25.259 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.918 kT | heat = -66.346 kT | DeltaE = -60.428 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 12.302 kT | heat = 59.496 kT | DeltaE = 71.803 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 19.772 kT | heat = 48.772 kT | DeltaE = 68.550 20.161 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.021 kT | heat = 6.362 kT | DeltaE = 6.341 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.059 kT | heat = -13.623 kT | DeltaE = -13.682 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.097 kT | heat = -2.890 kT | DeltaE = -2.988 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.062 kT | heat = -23.235 kT | DeltaE = -23.298 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.110 kT | heat = -66.545 kT | DeltaE = -66.437 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.353 kT | heat = -29.716 kT | DeltaE = -29.362 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.941 kT | heat = -37.090 kT | DeltaE = -36.150 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.966 kT | heat = 19.421 kT | DeltaE = 20.387 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.338 kT | heat = 3.849 kT | DeltaE = 5.188 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.369 kT | heat = 27.683 kT | DeltaE = 29.050 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.045 kT | heat = 8.863 kT | DeltaE = 9.905 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.271 kT | heat = 24.997 kT | DeltaE = 24.725 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.812 kT | heat = -82.366 kT | DeltaE = -78.556 20.067 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.017 kT | heat = 0.894 kT | DeltaE = 0.877 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.042 kT | heat = -8.563 kT | DeltaE = -8.605 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.115 kT | heat = -16.904 kT | DeltaE = -17.019 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.079 kT | heat = -31.969 kT | DeltaE = -32.047 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.266 kT | heat = -2.794 kT | DeltaE = -3.060 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.090 kT | heat = 25.039 kT | DeltaE = 24.950 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.055 kT | heat = -6.595 kT | DeltaE = -6.539 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.352 kT | heat = -14.223 kT | DeltaE = -14.575 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.216 kT | heat = 67.702 kT | DeltaE = 67.487 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.835 kT | heat = 46.062 kT | DeltaE = 47.897 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 2.717 kT | heat = -68.035 kT | DeltaE = -65.316 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 3.064 kT | heat = -74.955 kT | DeltaE = -71.890 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 1.901 kT | heat = -17.054 kT | DeltaE = -15.156 20.427 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.027 kT | heat = -11.446 kT | DeltaE = -11.474 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.107 kT | heat = -12.889 kT | DeltaE = -12.997 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.167 kT | heat = -12.522 kT | DeltaE = -12.689 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.518 kT | heat = 40.358 kT | DeltaE = 40.875 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.027 kT | heat = 39.342 kT | DeltaE = 39.368 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.032 kT | heat = 5.734 kT | DeltaE = 5.764 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.582 kT | heat = 17.860 kT | DeltaE = 17.275 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.466 kT | heat = -2.387 kT | DeltaE = -1.924 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.423 kT | heat = -8.504 kT | DeltaE = -8.085 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.107 kT | heat = -9.269 kT | DeltaE = -9.166 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.229 kT | heat = 12.348 kT | DeltaE = 12.114 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.053 kT | heat = 1.264 kT | DeltaE = 0.208 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.220 kT | heat = -46.506 kT | DeltaE = -48.726 20.064 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.153 kT | heat = -5.129 kT | DeltaE = -5.282 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.180 kT | heat = -21.192 kT | DeltaE = -21.372 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.104 kT | heat = -11.021 kT | DeltaE = -11.126 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.290 kT | heat = 18.989 kT | DeltaE = 19.279 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.537 kT | heat = 45.200 kT | DeltaE = 45.738 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.468 kT | heat = 110.508 kT | DeltaE = 110.977 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.450 kT | heat = -19.711 kT | DeltaE = -20.161 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.144 kT | heat = 61.708 kT | DeltaE = 62.852 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.331 kT | heat = 52.495 kT | DeltaE = 52.164 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.198 kT | heat = 5.321 kT | DeltaE = 4.122 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.211 kT | heat = 59.433 kT | DeltaE = 58.222 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -4.523 kT | heat = 21.672 kT | DeltaE = 17.146 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.163 kT | heat = 51.227 kT | DeltaE = 49.067 20.061 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.248 kT | heat = -9.076 kT | DeltaE = -9.324 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.333 kT | heat = -25.041 kT | DeltaE = -25.374 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.358 kT | heat = 6.443 kT | DeltaE = 6.085 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.408 kT | heat = -5.554 kT | DeltaE = -5.146 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.494 kT | heat = 19.534 kT | DeltaE = 20.027 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.357 kT | heat = 13.766 kT | DeltaE = 15.124 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.091 kT | heat = 4.102 kT | DeltaE = 5.195 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.484 kT | heat = -3.315 kT | DeltaE = -0.830 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.976 kT | heat = -20.533 kT | DeltaE = -18.556 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.944 kT | heat = -36.268 kT | DeltaE = -32.324 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.620 kT | heat = -7.132 kT | DeltaE = -3.516 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -0.485 kT | heat = -25.445 kT | DeltaE = -25.933 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 9.270 kT | heat = 3.065 kT | DeltaE = 12.335 20.419 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.721 kT | heat = 10.463 kT | DeltaE = 9.742 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.616 kT | heat = -4.799 kT | DeltaE = -5.414 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.844 kT | heat = -1.243 kT | DeltaE = 0.601 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.226 kT | heat = 1.176 kT | DeltaE = 2.403 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.122 kT | heat = -5.782 kT | DeltaE = -5.659 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.618 kT | heat = 1.664 kT | DeltaE = 2.281 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.352 kT | heat = 42.910 kT | DeltaE = 44.261 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.830 kT | heat = 16.390 kT | DeltaE = 20.218 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.034 kT | heat = -44.684 kT | DeltaE = -41.653 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.386 kT | heat = -30.980 kT | DeltaE = -24.592 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 5.912 kT | heat = -35.664 kT | DeltaE = -29.749 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 18.309 kT | heat = 88.988 kT | DeltaE = 107.301 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 48.575 kT | heat = -18.347 kT | DeltaE = 30.228 20.067 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.437 kT | heat = 7.141 kT | DeltaE = 7.577 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.047 kT | heat = 2.266 kT | DeltaE = 2.218 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.487 kT | heat = -35.616 kT | DeltaE = -35.130 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.723 kT | heat = 40.189 kT | DeltaE = 42.911 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.064 kT | heat = -17.506 kT | DeltaE = -15.442 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.062 kT | heat = -28.011 kT | DeltaE = -25.949 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.198 kT | heat = 13.823 kT | DeltaE = 17.021 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.953 kT | heat = 48.652 kT | DeltaE = 57.606 timestep = 5.000 fs | nsteps = 256 | pseudowork = 15.729 kT | heat = 50.443 kT | DeltaE = 66.171 timestep = 5.000 fs | nsteps = 512 | pseudowork = 26.853 kT | heat = -0.848 kT | DeltaE = 26.004 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 53.471 kT | heat = -45.663 kT | DeltaE = 7.808 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 95.494 kT | heat = -47.652 kT | DeltaE = 47.846 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 183.478 kT | heat = -142.047 kT | DeltaE = 41.433 20.064 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.317 kT | heat = -12.462 kT | DeltaE = -11.145 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.018 kT | heat = -26.478 kT | DeltaE = -24.460 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.532 kT | heat = 10.638 kT | DeltaE = 15.170 timestep = 6.000 fs | nsteps = 8 | pseudowork = 0.233 kT | heat = -0.546 kT | DeltaE = -0.312 timestep = 6.000 fs | nsteps = 16 | pseudowork = 3.015 kT | heat = 28.513 kT | DeltaE = 31.528 timestep = 6.000 fs | nsteps = 32 | pseudowork = 5.029 kT | heat = 47.194 kT | DeltaE = 52.223 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.688 kT | heat = 44.303 kT | DeltaE = 57.992 timestep = 6.000 fs | nsteps = 128 | pseudowork = 13.023 kT | heat = 48.270 kT | DeltaE = 61.294 timestep = 6.000 fs | nsteps = 256 | pseudowork = 37.576 kT | heat = 94.341 kT | DeltaE = 131.917 timestep = 6.000 fs | nsteps = 512 | pseudowork = 73.711 kT | heat = -6.662 kT | DeltaE = 67.049 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 155.549 kT | heat = -111.105 kT | DeltaE = 44.442 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 307.222 kT | heat = -291.438 kT | DeltaE = 15.780 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 620.098 kT | heat = -495.873 kT | DeltaE = 124.226 20.422 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.664 kT | heat = -27.290 kT | DeltaE = -18.626 timestep = 7.000 fs | nsteps = 2 | pseudowork = 4.942 kT | heat = 4.303 kT | DeltaE = 9.244 timestep = 7.000 fs | nsteps = 4 | pseudowork = 5.159 kT | heat = -26.082 kT | DeltaE = -20.923 timestep = 7.000 fs | nsteps = 8 | pseudowork = 5.501 kT | heat = -34.973 kT | DeltaE = -29.472 timestep = 7.000 fs | nsteps = 16 | pseudowork = 7.226 kT | heat = 55.377 kT | DeltaE = 62.603 timestep = 7.000 fs | nsteps = 32 | pseudowork = 18.769 kT | heat = 71.417 kT | DeltaE = 90.186 timestep = 7.000 fs | nsteps = 64 | pseudowork = 33.192 kT | heat = 85.817 kT | DeltaE = 119.009 timestep = 7.000 fs | nsteps = 128 | pseudowork = 57.097 kT | heat = 113.148 kT | DeltaE = 170.244 timestep = 7.000 fs | nsteps = 256 | pseudowork = 106.307 kT | heat = 31.486 kT | DeltaE = 137.792 timestep = 7.000 fs | nsteps = 512 | pseudowork = 188.803 kT | heat = -181.739 kT | DeltaE = 7.062 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 388.016 kT | heat = -414.769 kT | DeltaE = -26.751 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 804.178 kT | heat = -741.175 kT | DeltaE = 63.005 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1589.026 kT | heat = -1472.529 kT | DeltaE = 116.503 20.061 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 19.687 kT | heat = 65.270 kT | DeltaE = 84.956 timestep = 8.000 fs | nsteps = 2 | pseudowork = 23.792 kT | heat = 44.098 kT | DeltaE = 67.890 timestep = 8.000 fs | nsteps = 4 | pseudowork = 24.075 kT | heat = 97.061 kT | DeltaE = 121.136 timestep = 8.000 fs | nsteps = 8 | pseudowork = 39.527 kT | heat = 104.406 kT | DeltaE = 143.933 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.140 kT | heat = 83.486 kT | DeltaE = 121.625 timestep = 8.000 fs | nsteps = 32 | pseudowork = 70.215 kT | heat = 33.391 kT | DeltaE = 103.605 timestep = 8.000 fs | nsteps = 64 | pseudowork = 86.308 kT | heat = 28.458 kT | DeltaE = 114.766 timestep = 8.000 fs | nsteps = 128 | pseudowork = 178.187 kT | heat = 26.608 kT | DeltaE = 204.794 timestep = 8.000 fs | nsteps = 256 | pseudowork = 306.957 kT | heat = -207.882 kT | DeltaE = 99.075 timestep = 8.000 fs | nsteps = 512 | pseudowork = 533.376 kT | heat = -373.338 kT | DeltaE = 160.037 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 971.424 kT | heat = -918.414 kT | DeltaE = 53.011 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2033.581 kT | heat = -1976.128 kT | DeltaE = 57.452 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4109.761 kT | heat = -4032.505 kT | DeltaE = 77.251 20.065 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 42.948 kT | heat = 3.065 kT | DeltaE = 46.012 timestep = 9.000 fs | nsteps = 2 | pseudowork = 23.121 kT | heat = 19.795 kT | DeltaE = 42.916 timestep = 9.000 fs | nsteps = 4 | pseudowork = 27.010 kT | heat = 1.562 kT | DeltaE = 28.572 timestep = 9.000 fs | nsteps = 8 | pseudowork = 54.414 kT | heat = 56.272 kT | DeltaE = 110.687 timestep = 9.000 fs | nsteps = 16 | pseudowork = 66.557 kT | heat = 38.830 kT | DeltaE = 105.387 timestep = 9.000 fs | nsteps = 32 | pseudowork = 107.391 kT | heat = 36.513 kT | DeltaE = 143.904 timestep = 9.000 fs | nsteps = 64 | pseudowork = 174.010 kT | heat = -65.140 kT | DeltaE = 108.872 timestep = 9.000 fs | nsteps = 128 | pseudowork = 321.601 kT | heat = -216.363 kT | DeltaE = 105.239 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.328 s 242.455 s elapsed this iteration GHMC sample 116 / 1000 | accepted 9875 / 10000 (98.750 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.015 kT | heat = -4.966 kT | DeltaE = -4.981 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.023 kT | heat = -4.905 kT | DeltaE = -4.928 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.021 kT | heat = -16.806 kT | DeltaE = -16.827 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.020 kT | heat = -5.366 kT | DeltaE = -5.386 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.194 kT | heat = 17.660 kT | DeltaE = 17.853 timestep = 0.500 fs | nsteps = 32 | pseudowork = 1.051 kT | heat = 56.821 kT | DeltaE = 57.871 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.081 kT | heat = 46.310 kT | DeltaE = 47.390 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.192 kT | heat = 83.110 kT | DeltaE = 84.302 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.745 kT | heat = 106.526 kT | DeltaE = 108.269 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.428 kT | heat = 155.112 kT | DeltaE = 157.538 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.719 kT | heat = 38.837 kT | DeltaE = 44.557 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.445 kT | heat = 91.185 kT | DeltaE = 102.632 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.671 kT | heat = 52.569 kT | DeltaE = 77.235 20.100 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.039 kT | heat = 13.840 kT | DeltaE = 13.801 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.067 kT | heat = 13.143 kT | DeltaE = 13.076 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.113 kT | heat = 13.707 kT | DeltaE = 13.594 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.073 kT | heat = 18.319 kT | DeltaE = 18.246 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.151 kT | heat = 9.654 kT | DeltaE = 9.805 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.168 kT | heat = 60.711 kT | DeltaE = 60.878 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.216 kT | heat = 60.002 kT | DeltaE = 60.216 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.849 kT | heat = 39.602 kT | DeltaE = 38.752 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.073 kT | heat = 73.027 kT | DeltaE = 72.953 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.249 kT | heat = 28.857 kT | DeltaE = 29.101 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.385 kT | heat = 30.178 kT | DeltaE = 28.789 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -2.121 kT | heat = 75.798 kT | DeltaE = 73.668 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.837 kT | heat = 77.270 kT | DeltaE = 79.098 20.086 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.082 kT | heat = 11.346 kT | DeltaE = 11.263 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.139 kT | heat = 29.282 kT | DeltaE = 29.144 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.142 kT | heat = 59.021 kT | DeltaE = 58.879 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.106 kT | heat = 73.695 kT | DeltaE = 73.802 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.399 kT | heat = 66.579 kT | DeltaE = 66.979 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.545 kT | heat = 87.966 kT | DeltaE = 88.512 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.433 kT | heat = 61.400 kT | DeltaE = 61.832 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.293 kT | heat = 124.542 kT | DeltaE = 124.834 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.229 kT | heat = 95.998 kT | DeltaE = 97.227 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.774 kT | heat = 90.118 kT | DeltaE = 90.891 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.915 kT | heat = 63.871 kT | DeltaE = 61.956 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.796 kT | heat = 99.659 kT | DeltaE = 96.865 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.282 kT | heat = 78.855 kT | DeltaE = 78.575 20.428 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.142 kT | heat = -4.489 kT | DeltaE = -4.631 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.219 kT | heat = -7.801 kT | DeltaE = -8.019 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.285 kT | heat = -12.449 kT | DeltaE = -12.734 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.175 kT | heat = 27.834 kT | DeltaE = 27.659 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.304 kT | heat = 67.280 kT | DeltaE = 67.584 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.220 kT | heat = 143.127 kT | DeltaE = 143.346 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.404 kT | heat = 121.411 kT | DeltaE = 121.815 timestep = 2.000 fs | nsteps = 128 | pseudowork = 1.407 kT | heat = 76.066 kT | DeltaE = 77.476 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.080 kT | heat = 163.254 kT | DeltaE = 164.336 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.520 kT | heat = 154.606 kT | DeltaE = 156.131 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.161 kT | heat = 80.170 kT | DeltaE = 79.019 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.658 kT | heat = 107.086 kT | DeltaE = 108.753 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 2.897 kT | heat = 108.041 kT | DeltaE = 110.948 20.085 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.242 kT | heat = 14.326 kT | DeltaE = 14.084 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.204 kT | heat = 40.908 kT | DeltaE = 40.704 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.090 kT | heat = 71.935 kT | DeltaE = 71.845 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.147 kT | heat = 39.442 kT | DeltaE = 39.589 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.287 kT | heat = 24.928 kT | DeltaE = 25.215 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.310 kT | heat = 31.111 kT | DeltaE = 30.801 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.970 kT | heat = 99.923 kT | DeltaE = 100.893 timestep = 2.500 fs | nsteps = 128 | pseudowork = 2.174 kT | heat = 91.100 kT | DeltaE = 93.273 timestep = 2.500 fs | nsteps = 256 | pseudowork = 2.843 kT | heat = 129.168 kT | DeltaE = 132.009 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.943 kT | heat = 97.701 kT | DeltaE = 99.641 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.724 kT | heat = 75.263 kT | DeltaE = 76.982 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 3.695 kT | heat = 128.623 kT | DeltaE = 132.311 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 9.139 kT | heat = 125.184 kT | DeltaE = 134.314 20.084 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.571 kT | heat = -5.078 kT | DeltaE = -5.650 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.993 kT | heat = -8.497 kT | DeltaE = -9.491 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.631 kT | heat = 34.212 kT | DeltaE = 33.582 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.176 kT | heat = 63.676 kT | DeltaE = 63.500 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.151 kT | heat = 85.626 kT | DeltaE = 85.777 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.354 kT | heat = 70.675 kT | DeltaE = 71.028 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.091 kT | heat = 75.756 kT | DeltaE = 76.845 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.522 kT | heat = 49.677 kT | DeltaE = 50.199 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.095 kT | heat = 140.325 kT | DeltaE = 140.230 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.109 kT | heat = 85.438 kT | DeltaE = 86.546 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.286 kT | heat = 69.319 kT | DeltaE = 69.030 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 3.954 kT | heat = 122.092 kT | DeltaE = 126.046 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -0.764 kT | heat = 45.753 kT | DeltaE = 44.986 20.454 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.915 kT | heat = 41.225 kT | DeltaE = 40.310 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.581 kT | heat = 42.346 kT | DeltaE = 41.765 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.902 kT | heat = 53.625 kT | DeltaE = 54.527 timestep = 4.000 fs | nsteps = 8 | pseudowork = 3.084 kT | heat = 74.265 kT | DeltaE = 77.349 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.348 kT | heat = 42.504 kT | DeltaE = 44.853 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.417 kT | heat = 84.117 kT | DeltaE = 85.534 timestep = 4.000 fs | nsteps = 64 | pseudowork = -0.004 kT | heat = 120.321 kT | DeltaE = 120.316 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.693 kT | heat = 130.263 kT | DeltaE = 131.956 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.366 kT | heat = 100.753 kT | DeltaE = 105.119 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.036 kT | heat = 138.288 kT | DeltaE = 147.324 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 22.367 kT | heat = 68.219 kT | DeltaE = 90.586 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 29.129 kT | heat = 114.161 kT | DeltaE = 143.294 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 64.405 kT | heat = 55.707 kT | DeltaE = 120.111 20.085 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.714 kT | heat = 28.897 kT | DeltaE = 28.182 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.396 kT | heat = 60.745 kT | DeltaE = 61.141 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.831 kT | heat = 68.795 kT | DeltaE = 70.626 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.952 kT | heat = -2.851 kT | DeltaE = 0.100 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.178 kT | heat = 96.585 kT | DeltaE = 99.764 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.946 kT | heat = 105.509 kT | DeltaE = 112.456 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.412 kT | heat = 56.031 kT | DeltaE = 60.441 timestep = 5.000 fs | nsteps = 128 | pseudowork = 4.175 kT | heat = 102.446 kT | DeltaE = 106.621 timestep = 5.000 fs | nsteps = 256 | pseudowork = 14.682 kT | heat = 167.784 kT | DeltaE = 182.466 timestep = 5.000 fs | nsteps = 512 | pseudowork = 31.331 kT | heat = 143.137 kT | DeltaE = 174.468 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 55.497 kT | heat = 63.162 kT | DeltaE = 118.660 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 117.235 kT | heat = 11.201 kT | DeltaE = 128.439 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 219.896 kT | heat = -111.402 kT | DeltaE = 108.494 20.082 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.988 kT | heat = 30.519 kT | DeltaE = 32.506 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.633 kT | heat = 65.089 kT | DeltaE = 69.722 timestep = 6.000 fs | nsteps = 4 | pseudowork = 1.812 kT | heat = 66.176 kT | DeltaE = 67.988 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.274 kT | heat = 101.514 kT | DeltaE = 108.788 timestep = 6.000 fs | nsteps = 16 | pseudowork = 7.541 kT | heat = 154.163 kT | DeltaE = 161.704 timestep = 6.000 fs | nsteps = 32 | pseudowork = 8.318 kT | heat = 122.566 kT | DeltaE = 130.883 timestep = 6.000 fs | nsteps = 64 | pseudowork = 11.008 kT | heat = 158.296 kT | DeltaE = 169.303 timestep = 6.000 fs | nsteps = 128 | pseudowork = 13.445 kT | heat = 111.505 kT | DeltaE = 124.948 timestep = 6.000 fs | nsteps = 256 | pseudowork = 38.132 kT | heat = 88.726 kT | DeltaE = 126.858 timestep = 6.000 fs | nsteps = 512 | pseudowork = 68.577 kT | heat = 70.552 kT | DeltaE = 139.127 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 128.324 kT | heat = -27.361 kT | DeltaE = 100.958 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 253.838 kT | heat = -164.825 kT | DeltaE = 89.011 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 560.901 kT | heat = -456.476 kT | DeltaE = 104.422 20.434 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 4.416 kT | heat = 43.653 kT | DeltaE = 48.069 timestep = 7.000 fs | nsteps = 2 | pseudowork = 9.243 kT | heat = 47.685 kT | DeltaE = 56.928 timestep = 7.000 fs | nsteps = 4 | pseudowork = 14.093 kT | heat = 139.219 kT | DeltaE = 153.312 timestep = 7.000 fs | nsteps = 8 | pseudowork = 14.136 kT | heat = 116.556 kT | DeltaE = 130.692 timestep = 7.000 fs | nsteps = 16 | pseudowork = 19.099 kT | heat = 95.201 kT | DeltaE = 114.300 timestep = 7.000 fs | nsteps = 32 | pseudowork = 24.377 kT | heat = 145.427 kT | DeltaE = 169.803 timestep = 7.000 fs | nsteps = 64 | pseudowork = 37.794 kT | heat = 151.149 kT | DeltaE = 188.944 timestep = 7.000 fs | nsteps = 128 | pseudowork = 92.045 kT | heat = 63.044 kT | DeltaE = 155.088 timestep = 7.000 fs | nsteps = 256 | pseudowork = 134.035 kT | heat = 69.563 kT | DeltaE = 203.597 timestep = 7.000 fs | nsteps = 512 | pseudowork = 213.526 kT | heat = -55.541 kT | DeltaE = 157.985 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 398.595 kT | heat = -187.877 kT | DeltaE = 210.719 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 798.398 kT | heat = -598.545 kT | DeltaE = 199.854 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1528.203 kT | heat = -1399.006 kT | DeltaE = 129.200 20.127 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 13.281 kT | heat = 14.982 kT | DeltaE = 28.262 timestep = 8.000 fs | nsteps = 2 | pseudowork = 12.466 kT | heat = 48.332 kT | DeltaE = 60.798 timestep = 8.000 fs | nsteps = 4 | pseudowork = 26.552 kT | heat = 110.824 kT | DeltaE = 137.377 timestep = 8.000 fs | nsteps = 8 | pseudowork = 33.251 kT | heat = 107.443 kT | DeltaE = 140.694 timestep = 8.000 fs | nsteps = 16 | pseudowork = 42.021 kT | heat = 111.175 kT | DeltaE = 153.196 timestep = 8.000 fs | nsteps = 32 | pseudowork = 65.674 kT | heat = 150.117 kT | DeltaE = 215.791 timestep = 8.000 fs | nsteps = 64 | pseudowork = 95.833 kT | heat = 59.585 kT | DeltaE = 155.419 timestep = 8.000 fs | nsteps = 128 | pseudowork = 171.870 kT | heat = -0.295 kT | DeltaE = 171.576 timestep = 8.000 fs | nsteps = 256 | pseudowork = 313.395 kT | heat = -180.390 kT | DeltaE = 133.005 timestep = 8.000 fs | nsteps = 512 | pseudowork = 587.590 kT | heat = -309.938 kT | DeltaE = 277.653 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1082.829 kT | heat = -794.121 kT | DeltaE = 288.708 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2129.006 kT | heat = -1967.897 kT | DeltaE = 161.109 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4092.467 kT | heat = -3843.369 kT | DeltaE = 249.107 20.079 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 23.950 kT | heat = 60.582 kT | DeltaE = 84.532 timestep = 9.000 fs | nsteps = 2 | pseudowork = 35.175 kT | heat = 109.791 kT | DeltaE = 144.966 timestep = 9.000 fs | nsteps = 4 | pseudowork = 52.700 kT | heat = 173.855 kT | DeltaE = 226.555 timestep = 9.000 fs | nsteps = 8 | pseudowork = 67.613 kT | heat = 101.987 kT | DeltaE = 169.601 timestep = 9.000 fs | nsteps = 16 | pseudowork = 102.689 kT | heat = 122.376 kT | DeltaE = 225.065 timestep = 9.000 fs | nsteps = 32 | pseudowork = 136.471 kT | heat = 136.632 kT | DeltaE = 273.102 timestep = 9.000 fs | nsteps = 64 | pseudowork = 253.191 kT | heat = 12.470 kT | DeltaE = 265.661 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.371 s 242.653 s elapsed this iteration GHMC sample 117 / 1000 | accepted 9887 / 10000 (98.870 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.005 kT | heat = -0.547 kT | DeltaE = -0.542 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.014 kT | heat = 9.262 kT | DeltaE = 9.277 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.050 kT | heat = 5.968 kT | DeltaE = 6.018 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.147 kT | heat = 13.909 kT | DeltaE = 14.056 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.353 kT | heat = 9.475 kT | DeltaE = 9.829 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.637 kT | heat = 15.209 kT | DeltaE = 15.846 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.213 kT | heat = 8.504 kT | DeltaE = 8.718 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.555 kT | heat = 6.069 kT | DeltaE = 5.515 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.345 kT | heat = 52.617 kT | DeltaE = 53.966 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.106 kT | heat = 23.535 kT | DeltaE = 27.641 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.261 kT | heat = 40.935 kT | DeltaE = 44.195 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.710 kT | heat = 59.613 kT | DeltaE = 69.323 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 23.292 kT | heat = -7.735 kT | DeltaE = 15.557 20.071 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.001 kT | heat = 4.150 kT | DeltaE = 4.148 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.039 kT | heat = -11.348 kT | DeltaE = -11.387 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.071 kT | heat = 9.876 kT | DeltaE = 9.805 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.077 kT | heat = -2.714 kT | DeltaE = -2.791 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.150 kT | heat = -14.488 kT | DeltaE = -14.337 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.058 kT | heat = -41.089 kT | DeltaE = -41.029 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.315 kT | heat = -24.679 kT | DeltaE = -24.994 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.371 kT | heat = 8.015 kT | DeltaE = 7.645 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.028 kT | heat = 44.494 kT | DeltaE = 44.468 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.439 kT | heat = 31.331 kT | DeltaE = 29.892 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.749 kT | heat = 96.988 kT | DeltaE = 99.737 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 6.683 kT | heat = 54.322 kT | DeltaE = 61.003 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 12.285 kT | heat = 23.233 kT | DeltaE = 35.521 20.421 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.039 kT | heat = 13.625 kT | DeltaE = 13.586 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.065 kT | heat = 16.776 kT | DeltaE = 16.711 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.033 kT | heat = 28.843 kT | DeltaE = 28.810 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.118 kT | heat = 20.337 kT | DeltaE = 20.455 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.089 kT | heat = 40.177 kT | DeltaE = 40.266 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.132 kT | heat = 99.192 kT | DeltaE = 99.324 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.473 kT | heat = 18.951 kT | DeltaE = 18.478 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.109 kT | heat = 71.299 kT | DeltaE = 71.409 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.133 kT | heat = 73.021 kT | DeltaE = 72.890 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.532 kT | heat = -60.687 kT | DeltaE = -60.153 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.826 kT | heat = 26.450 kT | DeltaE = 25.629 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.065 kT | heat = 35.863 kT | DeltaE = 34.801 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.855 kT | heat = -3.630 kT | DeltaE = -4.477 20.085 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.130 kT | heat = 12.087 kT | DeltaE = 11.956 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.289 kT | heat = 10.168 kT | DeltaE = 9.879 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.452 kT | heat = -1.742 kT | DeltaE = -2.194 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.218 kT | heat = -22.018 kT | DeltaE = -22.236 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.332 kT | heat = 21.113 kT | DeltaE = 20.781 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.484 kT | heat = -32.695 kT | DeltaE = -33.179 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.341 kT | heat = -16.126 kT | DeltaE = -16.468 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.051 kT | heat = 47.434 kT | DeltaE = 47.381 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.118 kT | heat = 25.847 kT | DeltaE = 24.727 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.615 kT | heat = -19.062 kT | DeltaE = -19.679 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.217 kT | heat = 105.355 kT | DeltaE = 104.134 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.834 kT | heat = -7.634 kT | DeltaE = -12.471 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.613 kT | heat = 18.312 kT | DeltaE = 14.690 20.090 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.337 kT | heat = -6.967 kT | DeltaE = -7.304 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.749 kT | heat = -1.110 kT | DeltaE = -1.859 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.969 kT | heat = 20.513 kT | DeltaE = 19.544 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.112 kT | heat = 17.442 kT | DeltaE = 17.554 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.022 kT | heat = 27.375 kT | DeltaE = 27.398 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.303 kT | heat = 57.411 kT | DeltaE = 57.109 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.542 kT | heat = 58.167 kT | DeltaE = 57.625 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.408 kT | heat = 42.546 kT | DeltaE = 41.137 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.860 kT | heat = 64.474 kT | DeltaE = 65.333 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.201 kT | heat = 22.371 kT | DeltaE = 22.570 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.679 kT | heat = 156.380 kT | DeltaE = 155.700 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.972 kT | heat = 0.669 kT | DeltaE = -2.308 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.723 kT | heat = 164.052 kT | DeltaE = 163.324 20.457 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.437 kT | heat = -4.074 kT | DeltaE = -4.512 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.401 kT | heat = -25.931 kT | DeltaE = -26.332 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.664 kT | heat = -6.506 kT | DeltaE = -7.169 timestep = 3.000 fs | nsteps = 8 | pseudowork = -1.462 kT | heat = -15.115 kT | DeltaE = -16.577 timestep = 3.000 fs | nsteps = 16 | pseudowork = -1.358 kT | heat = 42.186 kT | DeltaE = 40.828 timestep = 3.000 fs | nsteps = 32 | pseudowork = -1.336 kT | heat = 3.501 kT | DeltaE = 2.165 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.389 kT | heat = -2.553 kT | DeltaE = -3.942 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.252 kT | heat = 31.053 kT | DeltaE = 30.802 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.681 kT | heat = 30.702 kT | DeltaE = 31.384 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.767 kT | heat = -45.041 kT | DeltaE = -45.807 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 0.625 kT | heat = 48.570 kT | DeltaE = 49.198 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -0.401 kT | heat = -11.680 kT | DeltaE = -12.081 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 1.446 kT | heat = -73.646 kT | DeltaE = -72.190 20.090 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -1.408 kT | heat = 3.886 kT | DeltaE = 2.478 timestep = 4.000 fs | nsteps = 2 | pseudowork = -1.714 kT | heat = 8.377 kT | DeltaE = 6.664 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.383 kT | heat = 5.195 kT | DeltaE = 4.812 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.941 kT | heat = -10.342 kT | DeltaE = -9.400 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.179 kT | heat = 53.158 kT | DeltaE = 52.979 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.123 kT | heat = 14.417 kT | DeltaE = 14.294 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.066 kT | heat = -1.791 kT | DeltaE = 0.275 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.839 kT | heat = -50.363 kT | DeltaE = -48.525 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.502 kT | heat = 11.590 kT | DeltaE = 15.091 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.579 kT | heat = 78.236 kT | DeltaE = 84.814 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 11.483 kT | heat = 44.824 kT | DeltaE = 56.310 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 25.432 kT | heat = -27.847 kT | DeltaE = -2.410 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 45.353 kT | heat = -82.855 kT | DeltaE = -37.503 20.083 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -1.584 kT | heat = 15.081 kT | DeltaE = 13.498 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.035 kT | heat = -8.177 kT | DeltaE = -8.212 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.822 kT | heat = 45.600 kT | DeltaE = 46.422 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.010 kT | heat = 57.312 kT | DeltaE = 58.322 timestep = 5.000 fs | nsteps = 16 | pseudowork = -0.365 kT | heat = 36.227 kT | DeltaE = 35.861 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.639 kT | heat = -0.109 kT | DeltaE = 3.529 timestep = 5.000 fs | nsteps = 64 | pseudowork = 2.362 kT | heat = -19.699 kT | DeltaE = -17.339 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.497 kT | heat = 7.499 kT | DeltaE = 15.995 timestep = 5.000 fs | nsteps = 256 | pseudowork = 14.028 kT | heat = 55.829 kT | DeltaE = 69.854 timestep = 5.000 fs | nsteps = 512 | pseudowork = 27.411 kT | heat = 31.740 kT | DeltaE = 59.146 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 51.239 kT | heat = -43.102 kT | DeltaE = 8.132 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 89.639 kT | heat = -65.886 kT | DeltaE = 23.749 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 197.363 kT | heat = -111.817 kT | DeltaE = 85.538 20.435 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.870 kT | heat = 41.485 kT | DeltaE = 44.355 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.815 kT | heat = 66.794 kT | DeltaE = 72.609 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.052 kT | heat = 81.091 kT | DeltaE = 83.144 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.454 kT | heat = 30.980 kT | DeltaE = 36.434 timestep = 6.000 fs | nsteps = 16 | pseudowork = 5.801 kT | heat = 21.324 kT | DeltaE = 27.126 timestep = 6.000 fs | nsteps = 32 | pseudowork = 12.692 kT | heat = 81.920 kT | DeltaE = 94.612 timestep = 6.000 fs | nsteps = 64 | pseudowork = 16.507 kT | heat = 45.289 kT | DeltaE = 61.797 timestep = 6.000 fs | nsteps = 128 | pseudowork = 20.968 kT | heat = 52.879 kT | DeltaE = 73.848 timestep = 6.000 fs | nsteps = 256 | pseudowork = 33.872 kT | heat = -23.988 kT | DeltaE = 9.886 timestep = 6.000 fs | nsteps = 512 | pseudowork = 78.459 kT | heat = 32.291 kT | DeltaE = 110.754 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 129.218 kT | heat = -92.567 kT | DeltaE = 36.654 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 262.354 kT | heat = -115.389 kT | DeltaE = 146.970 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 542.453 kT | heat = -500.940 kT | DeltaE = 41.527 20.084 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 4.463 kT | heat = -0.859 kT | DeltaE = 3.604 timestep = 7.000 fs | nsteps = 2 | pseudowork = -0.287 kT | heat = 12.301 kT | DeltaE = 12.014 timestep = 7.000 fs | nsteps = 4 | pseudowork = 16.737 kT | heat = 69.721 kT | DeltaE = 86.458 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.535 kT | heat = -14.861 kT | DeltaE = -1.326 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.390 kT | heat = 63.949 kT | DeltaE = 82.340 timestep = 7.000 fs | nsteps = 32 | pseudowork = 16.694 kT | heat = 26.430 kT | DeltaE = 43.125 timestep = 7.000 fs | nsteps = 64 | pseudowork = 38.514 kT | heat = 111.800 kT | DeltaE = 150.315 timestep = 7.000 fs | nsteps = 128 | pseudowork = 52.438 kT | heat = 12.622 kT | DeltaE = 65.060 timestep = 7.000 fs | nsteps = 256 | pseudowork = 102.574 kT | heat = -91.312 kT | DeltaE = 11.261 timestep = 7.000 fs | nsteps = 512 | pseudowork = 194.872 kT | heat = -213.812 kT | DeltaE = -18.940 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 355.045 kT | heat = -293.609 kT | DeltaE = 61.435 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 656.797 kT | heat = -572.836 kT | DeltaE = 83.964 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1445.678 kT | heat = -1344.415 kT | DeltaE = 101.265 20.080 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.008 kT | heat = -6.234 kT | DeltaE = 9.774 timestep = 8.000 fs | nsteps = 2 | pseudowork = 10.719 kT | heat = 13.722 kT | DeltaE = 24.441 timestep = 8.000 fs | nsteps = 4 | pseudowork = 8.949 kT | heat = 79.840 kT | DeltaE = 88.789 timestep = 8.000 fs | nsteps = 8 | pseudowork = 16.099 kT | heat = 20.520 kT | DeltaE = 36.620 timestep = 8.000 fs | nsteps = 16 | pseudowork = 26.485 kT | heat = 61.908 kT | DeltaE = 88.393 timestep = 8.000 fs | nsteps = 32 | pseudowork = 33.084 kT | heat = 87.367 kT | DeltaE = 120.451 timestep = 8.000 fs | nsteps = 64 | pseudowork = 83.467 kT | heat = 67.101 kT | DeltaE = 150.568 timestep = 8.000 fs | nsteps = 128 | pseudowork = 144.432 kT | heat = -40.944 kT | DeltaE = 103.488 timestep = 8.000 fs | nsteps = 256 | pseudowork = 269.028 kT | heat = -181.945 kT | DeltaE = 87.081 timestep = 8.000 fs | nsteps = 512 | pseudowork = 510.066 kT | heat = -378.524 kT | DeltaE = 131.537 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1002.101 kT | heat = -769.225 kT | DeltaE = 232.874 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2016.964 kT | heat = -1859.880 kT | DeltaE = 157.088 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4149.097 kT | heat = -4007.682 kT | DeltaE = 141.422 20.457 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 36.890 kT | heat = 79.251 kT | DeltaE = 116.140 timestep = 9.000 fs | nsteps = 2 | pseudowork = 49.661 kT | heat = 133.801 kT | DeltaE = 183.462 timestep = 9.000 fs | nsteps = 4 | pseudowork = 43.267 kT | heat = 77.983 kT | DeltaE = 121.250 timestep = 9.000 fs | nsteps = 8 | pseudowork = 68.473 kT | heat = 108.032 kT | DeltaE = 176.505 timestep = 9.000 fs | nsteps = 16 | pseudowork = 87.490 kT | heat = 45.778 kT | DeltaE = 133.267 timestep = 9.000 fs | nsteps = 32 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.023 s 242.618 s elapsed this iteration GHMC sample 118 / 1000 | accepted 9862 / 10000 (98.620 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.011 kT | heat = 9.183 kT | DeltaE = 9.172 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.037 kT | heat = 7.345 kT | DeltaE = 7.308 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.105 kT | heat = 10.495 kT | DeltaE = 10.390 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.161 kT | heat = 10.452 kT | DeltaE = 10.291 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.095 kT | heat = -15.389 kT | DeltaE = -15.484 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.070 kT | heat = -43.796 kT | DeltaE = -43.726 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.188 kT | heat = -0.859 kT | DeltaE = -0.671 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.154 kT | heat = -44.165 kT | DeltaE = -43.011 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.380 kT | heat = -14.066 kT | DeltaE = -11.686 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.537 kT | heat = -29.149 kT | DeltaE = -23.615 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.263 kT | heat = -16.846 kT | DeltaE = -9.586 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.084 kT | heat = -56.390 kT | DeltaE = -42.310 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 25.314 kT | heat = -78.475 kT | DeltaE = -53.169 20.078 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.021 kT | heat = -7.263 kT | DeltaE = -7.284 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.015 kT | heat = -20.009 kT | DeltaE = -19.993 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.050 kT | heat = -22.957 kT | DeltaE = -22.907 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.103 kT | heat = 1.806 kT | DeltaE = 1.910 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.273 kT | heat = -1.710 kT | DeltaE = -1.982 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.190 kT | heat = -35.914 kT | DeltaE = -36.103 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.581 kT | heat = -33.877 kT | DeltaE = -34.457 timestep = 1.000 fs | nsteps = 128 | pseudowork = -1.255 kT | heat = -13.944 kT | DeltaE = -15.199 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.876 kT | heat = 15.651 kT | DeltaE = 13.777 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.909 kT | heat = -21.888 kT | DeltaE = -23.793 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -1.651 kT | heat = -1.128 kT | DeltaE = -2.774 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.479 kT | heat = 6.284 kT | DeltaE = 7.763 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.161 kT | heat = 27.475 kT | DeltaE = 33.630 20.452 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.008 kT | heat = 1.717 kT | DeltaE = 1.709 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.004 kT | heat = 15.224 kT | DeltaE = 15.219 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.098 kT | heat = -0.294 kT | DeltaE = -0.196 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.116 kT | heat = -30.958 kT | DeltaE = -30.842 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.059 kT | heat = -34.821 kT | DeltaE = -34.762 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.423 kT | heat = -25.098 kT | DeltaE = -24.675 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.103 kT | heat = -22.239 kT | DeltaE = -22.343 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.394 kT | heat = -0.040 kT | DeltaE = -0.434 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.803 kT | heat = 47.416 kT | DeltaE = 48.218 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.363 kT | heat = -29.466 kT | DeltaE = -28.103 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.949 kT | heat = -114.597 kT | DeltaE = -115.549 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.761 kT | heat = -24.749 kT | DeltaE = -25.510 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.174 kT | heat = -2.859 kT | DeltaE = -5.034 20.044 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.080 kT | heat = 1.329 kT | DeltaE = 1.408 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.257 kT | heat = 0.082 kT | DeltaE = 0.339 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.608 kT | heat = 25.550 kT | DeltaE = 26.158 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.586 kT | heat = -11.335 kT | DeltaE = -10.748 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.402 kT | heat = 14.303 kT | DeltaE = 14.706 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.116 kT | heat = -4.390 kT | DeltaE = -4.274 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.620 kT | heat = -39.275 kT | DeltaE = -39.894 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.185 kT | heat = -57.065 kT | DeltaE = -57.251 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.479 kT | heat = 5.148 kT | DeltaE = 5.627 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.610 kT | heat = -1.946 kT | DeltaE = -1.337 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.967 kT | heat = -94.256 kT | DeltaE = -96.224 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.167 kT | heat = -110.155 kT | DeltaE = -111.326 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 0.281 kT | heat = -42.621 kT | DeltaE = -42.343 20.068 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.065 kT | heat = 27.258 kT | DeltaE = 27.323 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.427 kT | heat = 17.643 kT | DeltaE = 18.070 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.828 kT | heat = 19.295 kT | DeltaE = 20.123 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.364 kT | heat = 10.219 kT | DeltaE = 9.854 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.268 kT | heat = -31.875 kT | DeltaE = -32.143 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.696 kT | heat = 13.132 kT | DeltaE = 12.436 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.528 kT | heat = 29.611 kT | DeltaE = 29.082 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.355 kT | heat = 10.788 kT | DeltaE = 10.432 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.980 kT | heat = -42.300 kT | DeltaE = -44.282 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.873 kT | heat = -70.854 kT | DeltaE = -73.729 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.191 kT | heat = -19.329 kT | DeltaE = -20.522 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.940 kT | heat = -68.211 kT | DeltaE = -70.153 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.311 kT | heat = -71.627 kT | DeltaE = -71.937 20.474 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.179 kT | heat = -23.183 kT | DeltaE = -23.003 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.798 kT | heat = -48.610 kT | DeltaE = -47.812 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.177 kT | heat = 8.093 kT | DeltaE = 9.270 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.098 kT | heat = -78.718 kT | DeltaE = -78.620 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.189 kT | heat = -30.503 kT | DeltaE = -30.315 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.389 kT | heat = -37.717 kT | DeltaE = -37.327 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.574 kT | heat = -32.091 kT | DeltaE = -31.516 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.673 kT | heat = 42.103 kT | DeltaE = 42.775 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.287 kT | heat = -56.631 kT | DeltaE = -55.344 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.517 kT | heat = -97.998 kT | DeltaE = -94.479 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.715 kT | heat = -6.521 kT | DeltaE = -1.804 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.850 kT | heat = -46.377 kT | DeltaE = -38.525 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 9.548 kT | heat = -33.819 kT | DeltaE = -24.269 20.124 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.214 kT | heat = 1.972 kT | DeltaE = 3.187 timestep = 4.000 fs | nsteps = 2 | pseudowork = 3.788 kT | heat = -0.052 kT | DeltaE = 3.737 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.792 kT | heat = -8.860 kT | DeltaE = -6.068 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.286 kT | heat = -13.205 kT | DeltaE = -10.918 timestep = 4.000 fs | nsteps = 16 | pseudowork = 4.711 kT | heat = 62.770 kT | DeltaE = 67.481 timestep = 4.000 fs | nsteps = 32 | pseudowork = 7.116 kT | heat = 57.210 kT | DeltaE = 64.327 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.316 kT | heat = 28.226 kT | DeltaE = 32.541 timestep = 4.000 fs | nsteps = 128 | pseudowork = 7.210 kT | heat = -46.236 kT | DeltaE = -39.026 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.859 kT | heat = -12.958 kT | DeltaE = -6.101 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.847 kT | heat = -97.930 kT | DeltaE = -92.084 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 18.459 kT | heat = 15.407 kT | DeltaE = 33.867 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 28.605 kT | heat = -82.090 kT | DeltaE = -53.483 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 37.510 kT | heat = -56.576 kT | DeltaE = -19.069 20.112 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 3.640 kT | heat = 8.943 kT | DeltaE = 12.584 timestep = 5.000 fs | nsteps = 2 | pseudowork = 6.633 kT | heat = 27.204 kT | DeltaE = 33.837 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.020 kT | heat = 2.958 kT | DeltaE = 4.978 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.006 kT | heat = -8.144 kT | DeltaE = -5.138 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.792 kT | heat = 5.027 kT | DeltaE = 10.819 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.926 kT | heat = -6.441 kT | DeltaE = -2.515 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.429 kT | heat = -11.281 kT | DeltaE = -4.852 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.893 kT | heat = 76.591 kT | DeltaE = 88.485 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.461 kT | heat = -15.139 kT | DeltaE = -1.677 timestep = 5.000 fs | nsteps = 512 | pseudowork = 33.421 kT | heat = -15.708 kT | DeltaE = 17.714 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 49.233 kT | heat = -14.935 kT | DeltaE = 34.300 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 90.533 kT | heat = -85.215 kT | DeltaE = 5.323 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 160.803 kT | heat = -197.194 kT | DeltaE = -36.383 20.478 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 8.372 kT | heat = -0.412 kT | DeltaE = 7.960 timestep = 6.000 fs | nsteps = 2 | pseudowork = 13.456 kT | heat = -16.148 kT | DeltaE = -2.692 timestep = 6.000 fs | nsteps = 4 | pseudowork = 9.026 kT | heat = 54.027 kT | DeltaE = 63.053 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.250 kT | heat = 65.776 kT | DeltaE = 76.027 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.784 kT | heat = 14.015 kT | DeltaE = 22.799 timestep = 6.000 fs | nsteps = 32 | pseudowork = 17.374 kT | heat = 47.783 kT | DeltaE = 65.156 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.715 kT | heat = -43.067 kT | DeltaE = -25.353 timestep = 6.000 fs | nsteps = 128 | pseudowork = 29.092 kT | heat = 91.511 kT | DeltaE = 120.602 timestep = 6.000 fs | nsteps = 256 | pseudowork = 43.284 kT | heat = -59.624 kT | DeltaE = -16.342 timestep = 6.000 fs | nsteps = 512 | pseudowork = 78.581 kT | heat = -158.213 kT | DeltaE = -79.635 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 181.110 kT | heat = -233.840 kT | DeltaE = -52.731 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 327.455 kT | heat = -279.440 kT | DeltaE = 48.019 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 588.901 kT | heat = -574.708 kT | DeltaE = 14.195 20.156 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.768 kT | heat = -42.630 kT | DeltaE = -30.863 timestep = 7.000 fs | nsteps = 2 | pseudowork = 11.324 kT | heat = 22.987 kT | DeltaE = 34.311 timestep = 7.000 fs | nsteps = 4 | pseudowork = 21.027 kT | heat = 41.182 kT | DeltaE = 62.209 timestep = 7.000 fs | nsteps = 8 | pseudowork = 20.264 kT | heat = 40.762 kT | DeltaE = 61.026 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.688 kT | heat = 3.976 kT | DeltaE = 22.663 timestep = 7.000 fs | nsteps = 32 | pseudowork = 25.586 kT | heat = 17.062 kT | DeltaE = 42.648 timestep = 7.000 fs | nsteps = 64 | pseudowork = 29.793 kT | heat = -0.474 kT | DeltaE = 29.319 timestep = 7.000 fs | nsteps = 128 | pseudowork = 58.291 kT | heat = 115.921 kT | DeltaE = 174.211 timestep = 7.000 fs | nsteps = 256 | pseudowork = 89.379 kT | heat = 49.682 kT | DeltaE = 139.061 timestep = 7.000 fs | nsteps = 512 | pseudowork = 162.222 kT | heat = -110.142 kT | DeltaE = 52.080 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 354.581 kT | heat = -157.805 kT | DeltaE = 196.776 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 701.765 kT | heat = -709.571 kT | DeltaE = -7.804 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1436.774 kT | heat = -1344.010 kT | DeltaE = 92.766 20.112 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 33.036 kT | heat = 4.724 kT | DeltaE = 37.760 timestep = 8.000 fs | nsteps = 2 | pseudowork = 27.008 kT | heat = 34.002 kT | DeltaE = 61.010 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.315 kT | heat = -40.692 kT | DeltaE = -17.376 timestep = 8.000 fs | nsteps = 8 | pseudowork = 33.014 kT | heat = -22.875 kT | DeltaE = 10.140 timestep = 8.000 fs | nsteps = 16 | pseudowork = 52.699 kT | heat = 62.341 kT | DeltaE = 115.040 timestep = 8.000 fs | nsteps = 32 | pseudowork = 59.504 kT | heat = 48.465 kT | DeltaE = 107.969 timestep = 8.000 fs | nsteps = 64 | pseudowork = 93.516 kT | heat = 41.755 kT | DeltaE = 135.272 timestep = 8.000 fs | nsteps = 128 | pseudowork = 134.071 kT | heat = -100.023 kT | DeltaE = 34.050 timestep = 8.000 fs | nsteps = 256 | pseudowork = 264.395 kT | heat = -241.641 kT | DeltaE = 22.754 timestep = 8.000 fs | nsteps = 512 | pseudowork = 481.651 kT | heat = -420.146 kT | DeltaE = 61.505 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 955.670 kT | heat = -895.809 kT | DeltaE = 59.861 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2032.249 kT | heat = -2018.068 kT | DeltaE = 14.185 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3982.619 kT | heat = -3867.892 kT | DeltaE = 114.743 20.472 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 46.665 kT | heat = 26.042 kT | DeltaE = 72.707 timestep = 9.000 fs | nsteps = 2 | pseudowork = 27.908 kT | heat = -24.067 kT | DeltaE = 3.841 timestep = 9.000 fs | nsteps = 4 | pseudowork = 39.969 kT | heat = 14.938 kT | DeltaE = 54.907 timestep = 9.000 fs | nsteps = 8 | pseudowork = 81.030 kT | heat = 85.252 kT | DeltaE = 166.282 timestep = 9.000 fs | nsteps = 16 | pseudowork = 102.016 kT | heat = -40.998 kT | DeltaE = 61.018 timestep = 9.000 fs | nsteps = 32 | pseudowork = 148.145 kT | heat = -52.194 kT | DeltaE = 95.952 timestep = 9.000 fs | nsteps = 64 | pseudowork = 264.125 kT | heat = -158.806 kT | DeltaE = 105.320 timestep = 9.000 fs | nsteps = 128 | pseudowork = 444.589 kT | heat = -350.475 kT | DeltaE = 94.114 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.052 s 242.861 s elapsed this iteration GHMC sample 119 / 1000 | accepted 9907 / 10000 (99.070 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.050 kT | heat = -2.957 kT | DeltaE = -2.907 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.076 kT | heat = -6.799 kT | DeltaE = -6.723 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.141 kT | heat = -12.605 kT | DeltaE = -12.464 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.309 kT | heat = -27.340 kT | DeltaE = -27.031 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.651 kT | heat = -27.478 kT | DeltaE = -26.827 timestep = 0.500 fs | nsteps = 32 | pseudowork = 1.144 kT | heat = 15.487 kT | DeltaE = 16.630 timestep = 0.500 fs | nsteps = 64 | pseudowork = 2.016 kT | heat = 2.587 kT | DeltaE = 4.602 timestep = 0.500 fs | nsteps = 128 | pseudowork = 4.141 kT | heat = -48.474 kT | DeltaE = -44.333 timestep = 0.500 fs | nsteps = 256 | pseudowork = 5.232 kT | heat = -57.894 kT | DeltaE = -52.661 timestep = 0.500 fs | nsteps = 512 | pseudowork = 6.959 kT | heat = -94.830 kT | DeltaE = -87.875 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 9.475 kT | heat = -55.893 kT | DeltaE = -46.423 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.563 kT | heat = -38.604 kT | DeltaE = -29.045 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 25.161 kT | heat = -13.253 kT | DeltaE = 11.905 20.450 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.070 kT | heat = -10.620 kT | DeltaE = -10.550 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.127 kT | heat = -8.525 kT | DeltaE = -8.398 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.272 kT | heat = -4.448 kT | DeltaE = -4.176 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.391 kT | heat = 1.981 kT | DeltaE = 2.372 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.194 kT | heat = -45.706 kT | DeltaE = -45.512 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.025 kT | heat = 14.133 kT | DeltaE = 14.158 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.273 kT | heat = -54.836 kT | DeltaE = -55.109 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.611 kT | heat = -40.629 kT | DeltaE = -41.240 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.090 kT | heat = -27.493 kT | DeltaE = -27.583 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.570 kT | heat = 19.109 kT | DeltaE = 18.539 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.245 kT | heat = -3.718 kT | DeltaE = -3.963 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 4.837 kT | heat = -57.658 kT | DeltaE = -52.820 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 10.066 kT | heat = -82.809 kT | DeltaE = -72.737 20.104 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.111 kT | heat = -1.112 kT | DeltaE = -1.001 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.204 kT | heat = -25.148 kT | DeltaE = -24.944 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.395 kT | heat = -38.547 kT | DeltaE = -38.152 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.343 kT | heat = -5.368 kT | DeltaE = -5.025 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.147 kT | heat = -16.537 kT | DeltaE = -16.389 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.303 kT | heat = -54.307 kT | DeltaE = -54.610 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.061 kT | heat = -77.056 kT | DeltaE = -77.116 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.502 kT | heat = -23.188 kT | DeltaE = -22.686 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.369 kT | heat = 51.219 kT | DeltaE = 51.586 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.545 kT | heat = -78.500 kT | DeltaE = -77.954 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.223 kT | heat = -109.840 kT | DeltaE = -110.061 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.252 kT | heat = -94.448 kT | DeltaE = -94.695 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.553 kT | heat = 7.643 kT | DeltaE = 8.205 20.104 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.196 kT | heat = 16.353 kT | DeltaE = 16.549 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.283 kT | heat = -7.031 kT | DeltaE = -6.749 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.371 kT | heat = -14.220 kT | DeltaE = -13.849 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.189 kT | heat = -4.643 kT | DeltaE = -4.454 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.391 kT | heat = -30.348 kT | DeltaE = -29.957 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.096 kT | heat = -99.067 kT | DeltaE = -99.162 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.063 kT | heat = -75.837 kT | DeltaE = -75.900 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.324 kT | heat = -53.651 kT | DeltaE = -53.326 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.359 kT | heat = -34.351 kT | DeltaE = -34.708 timestep = 2.000 fs | nsteps = 512 | pseudowork = 2.036 kT | heat = -3.467 kT | DeltaE = -1.429 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 1.469 kT | heat = -7.122 kT | DeltaE = -5.651 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 2.393 kT | heat = -62.014 kT | DeltaE = -59.616 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.035 kT | heat = 9.372 kT | DeltaE = 6.341 20.358 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.369 kT | heat = -6.491 kT | DeltaE = -6.122 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.698 kT | heat = -13.863 kT | DeltaE = -13.165 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.665 kT | heat = -45.963 kT | DeltaE = -45.298 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.338 kT | heat = -26.549 kT | DeltaE = -26.211 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.459 kT | heat = -27.595 kT | DeltaE = -27.136 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.222 kT | heat = -29.444 kT | DeltaE = -28.223 timestep = 2.500 fs | nsteps = 64 | pseudowork = 1.275 kT | heat = -23.108 kT | DeltaE = -21.833 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.100 kT | heat = -104.330 kT | DeltaE = -103.230 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.135 kT | heat = -18.108 kT | DeltaE = -16.971 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.605 kT | heat = -70.921 kT | DeltaE = -68.313 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 2.908 kT | heat = 14.729 kT | DeltaE = 17.641 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.384 kT | heat = -41.674 kT | DeltaE = -39.287 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 4.695 kT | heat = 37.663 kT | DeltaE = 42.361 20.112 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.663 kT | heat = 15.322 kT | DeltaE = 15.986 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.415 kT | heat = 19.844 kT | DeltaE = 21.259 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.843 kT | heat = -23.746 kT | DeltaE = -21.903 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.041 kT | heat = -39.572 kT | DeltaE = -39.531 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.804 kT | heat = -24.397 kT | DeltaE = -22.592 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.779 kT | heat = -125.597 kT | DeltaE = -124.819 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.160 kT | heat = -50.626 kT | DeltaE = -50.465 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.526 kT | heat = -32.974 kT | DeltaE = -33.500 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.721 kT | heat = -19.265 kT | DeltaE = -18.544 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.195 kT | heat = 7.020 kT | DeltaE = 6.825 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.636 kT | heat = -34.544 kT | DeltaE = -30.905 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 9.583 kT | heat = 55.108 kT | DeltaE = 64.695 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 15.584 kT | heat = 30.169 kT | DeltaE = 45.755 20.077 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.574 kT | heat = -3.840 kT | DeltaE = -2.266 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.618 kT | heat = 44.638 kT | DeltaE = 46.256 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.809 kT | heat = -8.911 kT | DeltaE = -6.102 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.604 kT | heat = -37.747 kT | DeltaE = -35.143 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.455 kT | heat = 72.997 kT | DeltaE = 73.452 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.044 kT | heat = -27.508 kT | DeltaE = -26.463 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.115 kT | heat = -36.386 kT | DeltaE = -33.270 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.480 kT | heat = -85.220 kT | DeltaE = -84.738 timestep = 4.000 fs | nsteps = 256 | pseudowork = 0.981 kT | heat = -56.258 kT | DeltaE = -55.275 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.960 kT | heat = -64.154 kT | DeltaE = -58.192 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 15.683 kT | heat = 27.023 kT | DeltaE = 42.712 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 12.029 kT | heat = 28.961 kT | DeltaE = 41.001 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 38.125 kT | heat = -77.834 kT | DeltaE = -39.700 20.095 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 5.206 kT | heat = 8.939 kT | DeltaE = 14.145 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.981 kT | heat = 17.178 kT | DeltaE = 23.159 timestep = 5.000 fs | nsteps = 4 | pseudowork = 6.611 kT | heat = 5.997 kT | DeltaE = 12.608 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.170 kT | heat = -4.681 kT | DeltaE = 0.489 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.678 kT | heat = -22.025 kT | DeltaE = -16.347 timestep = 5.000 fs | nsteps = 32 | pseudowork = 7.342 kT | heat = 2.043 kT | DeltaE = 9.385 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.470 kT | heat = -102.609 kT | DeltaE = -99.139 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.286 kT | heat = -46.724 kT | DeltaE = -35.437 timestep = 5.000 fs | nsteps = 256 | pseudowork = 26.189 kT | heat = 37.505 kT | DeltaE = 63.695 timestep = 5.000 fs | nsteps = 512 | pseudowork = 39.108 kT | heat = 42.482 kT | DeltaE = 81.591 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 60.011 kT | heat = 2.041 kT | DeltaE = 62.055 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 104.386 kT | heat = -114.089 kT | DeltaE = -9.705 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 190.571 kT | heat = -162.264 kT | DeltaE = 28.308 20.094 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.922 kT | heat = 7.950 kT | DeltaE = 13.873 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.315 kT | heat = 17.485 kT | DeltaE = 24.800 timestep = 6.000 fs | nsteps = 4 | pseudowork = 8.073 kT | heat = -51.261 kT | DeltaE = -43.189 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.113 kT | heat = -55.319 kT | DeltaE = -48.206 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.592 kT | heat = -56.775 kT | DeltaE = -46.183 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.867 kT | heat = -48.819 kT | DeltaE = -37.952 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.854 kT | heat = -12.881 kT | DeltaE = 2.973 timestep = 6.000 fs | nsteps = 128 | pseudowork = 21.160 kT | heat = 20.061 kT | DeltaE = 41.220 timestep = 6.000 fs | nsteps = 256 | pseudowork = 46.983 kT | heat = -37.904 kT | DeltaE = 9.080 timestep = 6.000 fs | nsteps = 512 | pseudowork = 56.892 kT | heat = -73.983 kT | DeltaE = -17.089 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 116.936 kT | heat = -10.969 kT | DeltaE = 105.969 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 251.678 kT | heat = -231.048 kT | DeltaE = 20.635 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 437.014 kT | heat = -354.646 kT | DeltaE = 82.364 20.091 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 19.809 kT | heat = 31.358 kT | DeltaE = 51.167 timestep = 7.000 fs | nsteps = 2 | pseudowork = 14.485 kT | heat = 21.591 kT | DeltaE = 36.076 timestep = 7.000 fs | nsteps = 4 | pseudowork = 16.649 kT | heat = -4.217 kT | DeltaE = 12.432 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.924 kT | heat = 15.439 kT | DeltaE = 31.364 timestep = 7.000 fs | nsteps = 16 | pseudowork = 17.510 kT | heat = -17.339 kT | DeltaE = 0.172 timestep = 7.000 fs | nsteps = 32 | pseudowork = 25.146 kT | heat = 10.581 kT | DeltaE = 35.727 timestep = 7.000 fs | nsteps = 64 | pseudowork = 36.684 kT | heat = -10.318 kT | DeltaE = 26.368 timestep = 7.000 fs | nsteps = 128 | pseudowork = 40.238 kT | heat = -15.305 kT | DeltaE = 24.933 timestep = 7.000 fs | nsteps = 256 | pseudowork = 93.781 kT | heat = -10.615 kT | DeltaE = 83.164 timestep = 7.000 fs | nsteps = 512 | pseudowork = 158.229 kT | heat = -172.180 kT | DeltaE = -13.951 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 315.253 kT | heat = -253.525 kT | DeltaE = 61.729 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 707.140 kT | heat = -619.261 kT | DeltaE = 87.881 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1426.951 kT | heat = -1338.246 kT | DeltaE = 88.711 20.445 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 21.986 kT | heat = -3.275 kT | DeltaE = 18.711 timestep = 8.000 fs | nsteps = 2 | pseudowork = 22.012 kT | heat = 14.417 kT | DeltaE = 36.429 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.763 kT | heat = 30.413 kT | DeltaE = 54.176 timestep = 8.000 fs | nsteps = 8 | pseudowork = 26.253 kT | heat = 3.803 kT | DeltaE = 30.056 timestep = 8.000 fs | nsteps = 16 | pseudowork = 33.124 kT | heat = 21.756 kT | DeltaE = 54.880 timestep = 8.000 fs | nsteps = 32 | pseudowork = 55.698 kT | heat = 47.983 kT | DeltaE = 103.681 timestep = 8.000 fs | nsteps = 64 | pseudowork = 75.697 kT | heat = -7.560 kT | DeltaE = 68.137 timestep = 8.000 fs | nsteps = 128 | pseudowork = 151.582 kT | heat = -60.380 kT | DeltaE = 91.204 timestep = 8.000 fs | nsteps = 256 | pseudowork = 245.361 kT | heat = -136.276 kT | DeltaE = 109.086 timestep = 8.000 fs | nsteps = 512 | pseudowork = 498.541 kT | heat = -331.239 kT | DeltaE = 167.304 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1076.331 kT | heat = -1032.564 kT | DeltaE = 43.769 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2133.577 kT | heat = -2012.121 kT | DeltaE = 121.461 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4152.506 kT | heat = -4031.402 kT | DeltaE = 121.126 20.080 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 45.570 kT | heat = -20.538 kT | DeltaE = 25.033 timestep = 9.000 fs | nsteps = 2 | pseudowork = 35.207 kT | heat = 17.680 kT | DeltaE = 52.888 timestep = 9.000 fs | nsteps = 4 | pseudowork = 72.187 kT | heat = 61.168 kT | DeltaE = 133.355 timestep = 9.000 fs | nsteps = 8 | pseudowork = 68.953 kT | heat = 24.556 kT | DeltaE = 93.509 timestep = 9.000 fs | nsteps = 16 | pseudowork = 102.489 kT | heat = 6.820 kT | DeltaE = 109.309 timestep = 9.000 fs | nsteps = 32 | pseudowork = 137.132 kT | heat = -0.957 kT | DeltaE = 136.175 timestep = 9.000 fs | nsteps = 64 | pseudowork = 197.318 kT | heat = -111.660 kT | DeltaE = 85.658 timestep = 9.000 fs | nsteps = 128 | pseudowork = 343.931 kT | heat = -201.608 kT | DeltaE = 142.323 timestep = 9.000 fs | nsteps = 256 | pseudowork = 639.349 kT | heat = -429.408 kT | DeltaE = 209.940 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1318.000 kT | heat = -1151.756 kT | DeltaE = 166.243 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.016 s 242.269 s elapsed this iteration GHMC sample 120 / 1000 | accepted 9881 / 10000 (98.810 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.011 kT | heat = -6.020 kT | DeltaE = -6.008 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.002 kT | heat = -15.559 kT | DeltaE = -15.561 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.024 kT | heat = -9.830 kT | DeltaE = -9.856 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.048 kT | heat = -13.104 kT | DeltaE = -13.152 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.113 kT | heat = 11.515 kT | DeltaE = 11.401 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.303 kT | heat = 36.396 kT | DeltaE = 36.699 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.195 kT | heat = 27.926 kT | DeltaE = 29.121 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.990 kT | heat = -41.389 kT | DeltaE = -40.399 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.603 kT | heat = 13.844 kT | DeltaE = 15.449 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.999 kT | heat = -40.716 kT | DeltaE = -37.715 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 2.260 kT | heat = -6.622 kT | DeltaE = -4.358 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.505 kT | heat = 4.968 kT | DeltaE = 14.478 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 19.653 kT | heat = 10.200 kT | DeltaE = 29.867 20.426 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.004 kT | heat = 5.180 kT | DeltaE = 5.185 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.006 kT | heat = -17.585 kT | DeltaE = -17.592 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.041 kT | heat = -32.238 kT | DeltaE = -32.197 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.100 kT | heat = 19.885 kT | DeltaE = 19.985 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.063 kT | heat = -0.929 kT | DeltaE = -0.992 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.236 kT | heat = -20.423 kT | DeltaE = -20.186 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.453 kT | heat = 10.257 kT | DeltaE = 9.804 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.168 kT | heat = -21.722 kT | DeltaE = -21.554 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.367 kT | heat = -42.227 kT | DeltaE = -42.593 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.202 kT | heat = -31.646 kT | DeltaE = -30.442 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.795 kT | heat = 70.852 kT | DeltaE = 71.646 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.297 kT | heat = 26.934 kT | DeltaE = 28.233 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 0.702 kT | heat = 80.884 kT | DeltaE = 81.585 20.076 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.048 kT | heat = 10.911 kT | DeltaE = 10.959 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.037 kT | heat = 21.378 kT | DeltaE = 21.415 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.017 kT | heat = -16.057 kT | DeltaE = -16.040 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.011 kT | heat = -11.377 kT | DeltaE = -11.366 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.266 kT | heat = -38.204 kT | DeltaE = -38.470 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.153 kT | heat = -8.106 kT | DeltaE = -8.259 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.017 kT | heat = -34.644 kT | DeltaE = -34.627 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.057 kT | heat = -20.390 kT | DeltaE = -21.448 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.650 kT | heat = -1.459 kT | DeltaE = -2.110 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.939 kT | heat = -18.871 kT | DeltaE = -19.814 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.692 kT | heat = 7.446 kT | DeltaE = 5.751 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -4.106 kT | heat = 21.863 kT | DeltaE = 17.754 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -5.776 kT | heat = 59.595 kT | DeltaE = 53.817 20.073 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.010 kT | heat = 11.652 kT | DeltaE = 11.661 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.040 kT | heat = -0.564 kT | DeltaE = -0.524 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.131 kT | heat = -6.618 kT | DeltaE = -6.487 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.396 kT | heat = 10.390 kT | DeltaE = 10.785 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.472 kT | heat = 67.712 kT | DeltaE = 68.184 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.155 kT | heat = 76.482 kT | DeltaE = 76.636 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.055 kT | heat = 54.360 kT | DeltaE = 54.304 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.121 kT | heat = 45.619 kT | DeltaE = 45.738 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.536 kT | heat = 87.376 kT | DeltaE = 86.837 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.783 kT | heat = 66.821 kT | DeltaE = 66.033 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.621 kT | heat = 34.649 kT | DeltaE = 31.023 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -6.539 kT | heat = 52.470 kT | DeltaE = 45.926 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -8.397 kT | heat = 79.787 kT | DeltaE = 71.386 20.390 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.064 kT | heat = -4.047 kT | DeltaE = -3.983 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.126 kT | heat = -3.398 kT | DeltaE = -3.273 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.355 kT | heat = 0.369 kT | DeltaE = 0.723 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.558 kT | heat = 21.231 kT | DeltaE = 21.789 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.330 kT | heat = -14.640 kT | DeltaE = -14.310 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.402 kT | heat = 3.736 kT | DeltaE = 3.334 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.038 kT | heat = 35.723 kT | DeltaE = 35.760 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.144 kT | heat = 41.981 kT | DeltaE = 43.124 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.228 kT | heat = -43.866 kT | DeltaE = -43.640 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.817 kT | heat = -61.995 kT | DeltaE = -62.815 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.611 kT | heat = 18.736 kT | DeltaE = 22.340 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 4.984 kT | heat = -1.937 kT | DeltaE = 3.037 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 1.597 kT | heat = 63.650 kT | DeltaE = 65.236 20.074 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.196 kT | heat = 21.274 kT | DeltaE = 21.470 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.310 kT | heat = 10.419 kT | DeltaE = 10.729 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.070 kT | heat = 13.036 kT | DeltaE = 13.105 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.976 kT | heat = 33.002 kT | DeltaE = 33.978 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.242 kT | heat = 68.441 kT | DeltaE = 69.683 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.787 kT | heat = 78.605 kT | DeltaE = 80.393 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.937 kT | heat = 47.903 kT | DeltaE = 49.840 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.893 kT | heat = 2.639 kT | DeltaE = 5.532 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.642 kT | heat = -13.547 kT | DeltaE = -11.907 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.726 kT | heat = 73.644 kT | DeltaE = 72.917 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.726 kT | heat = 83.544 kT | DeltaE = 82.817 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.454 kT | heat = 110.552 kT | DeltaE = 116.003 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 8.146 kT | heat = 62.958 kT | DeltaE = 71.103 20.066 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.408 kT | heat = -17.764 kT | DeltaE = -17.357 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.951 kT | heat = -7.651 kT | DeltaE = -6.700 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.783 kT | heat = -3.536 kT | DeltaE = -0.753 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.864 kT | heat = 90.735 kT | DeltaE = 93.598 timestep = 4.000 fs | nsteps = 16 | pseudowork = 4.377 kT | heat = 110.585 kT | DeltaE = 114.962 timestep = 4.000 fs | nsteps = 32 | pseudowork = 4.632 kT | heat = 80.825 kT | DeltaE = 85.457 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.547 kT | heat = -38.523 kT | DeltaE = -35.978 timestep = 4.000 fs | nsteps = 128 | pseudowork = 5.095 kT | heat = 84.936 kT | DeltaE = 90.030 timestep = 4.000 fs | nsteps = 256 | pseudowork = 3.507 kT | heat = 44.236 kT | DeltaE = 47.742 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.774 kT | heat = 53.981 kT | DeltaE = 62.754 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 11.389 kT | heat = 6.521 kT | DeltaE = 17.906 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 26.951 kT | heat = 17.249 kT | DeltaE = 44.193 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 28.249 kT | heat = 77.539 kT | DeltaE = 105.778 20.477 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.420 kT | heat = 33.718 kT | DeltaE = 35.138 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.571 kT | heat = 20.367 kT | DeltaE = 23.938 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.971 kT | heat = 42.474 kT | DeltaE = 45.445 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.829 kT | heat = 34.411 kT | DeltaE = 39.239 timestep = 5.000 fs | nsteps = 16 | pseudowork = 8.400 kT | heat = 54.421 kT | DeltaE = 62.820 timestep = 5.000 fs | nsteps = 32 | pseudowork = 8.864 kT | heat = 21.275 kT | DeltaE = 30.139 timestep = 5.000 fs | nsteps = 64 | pseudowork = 11.697 kT | heat = 79.612 kT | DeltaE = 91.309 timestep = 5.000 fs | nsteps = 128 | pseudowork = 12.878 kT | heat = -5.383 kT | DeltaE = 7.495 timestep = 5.000 fs | nsteps = 256 | pseudowork = 19.446 kT | heat = -9.014 kT | DeltaE = 10.430 timestep = 5.000 fs | nsteps = 512 | pseudowork = 35.950 kT | heat = 85.741 kT | DeltaE = 121.692 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 68.225 kT | heat = -23.359 kT | DeltaE = 44.869 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 98.576 kT | heat = -38.729 kT | DeltaE = 59.850 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 204.872 kT | heat = -156.738 kT | DeltaE = 48.138 20.124 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.334 kT | heat = -1.705 kT | DeltaE = 3.629 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.385 kT | heat = -20.075 kT | DeltaE = -12.690 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.014 kT | heat = -20.524 kT | DeltaE = -16.511 timestep = 6.000 fs | nsteps = 8 | pseudowork = 9.542 kT | heat = 80.013 kT | DeltaE = 89.555 timestep = 6.000 fs | nsteps = 16 | pseudowork = 13.606 kT | heat = 106.696 kT | DeltaE = 120.302 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.019 kT | heat = 80.092 kT | DeltaE = 91.111 timestep = 6.000 fs | nsteps = 64 | pseudowork = 12.902 kT | heat = 45.323 kT | DeltaE = 58.225 timestep = 6.000 fs | nsteps = 128 | pseudowork = 29.908 kT | heat = 80.227 kT | DeltaE = 110.134 timestep = 6.000 fs | nsteps = 256 | pseudowork = 39.711 kT | heat = 43.622 kT | DeltaE = 83.335 timestep = 6.000 fs | nsteps = 512 | pseudowork = 63.166 kT | heat = 24.766 kT | DeltaE = 87.933 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 130.422 kT | heat = 50.331 kT | DeltaE = 180.752 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 254.206 kT | heat = -137.515 kT | DeltaE = 116.690 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 513.672 kT | heat = -403.270 kT | DeltaE = 110.404 20.108 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.418 kT | heat = -35.192 kT | DeltaE = -26.775 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.001 kT | heat = -25.367 kT | DeltaE = -17.367 timestep = 7.000 fs | nsteps = 4 | pseudowork = 14.146 kT | heat = -5.692 kT | DeltaE = 8.455 timestep = 7.000 fs | nsteps = 8 | pseudowork = 17.672 kT | heat = 14.970 kT | DeltaE = 32.642 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.097 kT | heat = 49.815 kT | DeltaE = 64.912 timestep = 7.000 fs | nsteps = 32 | pseudowork = 29.045 kT | heat = 41.648 kT | DeltaE = 70.692 timestep = 7.000 fs | nsteps = 64 | pseudowork = 35.523 kT | heat = 52.159 kT | DeltaE = 87.682 timestep = 7.000 fs | nsteps = 128 | pseudowork = 54.856 kT | heat = 110.062 kT | DeltaE = 164.918 timestep = 7.000 fs | nsteps = 256 | pseudowork = 89.072 kT | heat = 21.247 kT | DeltaE = 110.319 timestep = 7.000 fs | nsteps = 512 | pseudowork = 183.647 kT | heat = -4.021 kT | DeltaE = 179.625 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 367.710 kT | heat = -229.415 kT | DeltaE = 138.297 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 748.811 kT | heat = -590.443 kT | DeltaE = 158.373 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1424.714 kT | heat = -1286.372 kT | DeltaE = 138.348 20.476 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.258 kT | heat = 4.112 kT | DeltaE = 20.370 timestep = 8.000 fs | nsteps = 2 | pseudowork = 21.721 kT | heat = 44.803 kT | DeltaE = 66.524 timestep = 8.000 fs | nsteps = 4 | pseudowork = 22.144 kT | heat = 37.981 kT | DeltaE = 60.125 timestep = 8.000 fs | nsteps = 8 | pseudowork = 33.672 kT | heat = 58.389 kT | DeltaE = 92.062 timestep = 8.000 fs | nsteps = 16 | pseudowork = 43.221 kT | heat = 65.206 kT | DeltaE = 108.427 timestep = 8.000 fs | nsteps = 32 | pseudowork = 60.850 kT | heat = 107.382 kT | DeltaE = 168.232 timestep = 8.000 fs | nsteps = 64 | pseudowork = 103.987 kT | heat = 54.910 kT | DeltaE = 158.897 timestep = 8.000 fs | nsteps = 128 | pseudowork = 172.504 kT | heat = -42.283 kT | DeltaE = 130.220 timestep = 8.000 fs | nsteps = 256 | pseudowork = 293.663 kT | heat = -71.762 kT | DeltaE = 221.900 timestep = 8.000 fs | nsteps = 512 | pseudowork = 509.886 kT | heat = -357.059 kT | DeltaE = 152.827 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1090.968 kT | heat = -926.607 kT | DeltaE = 164.359 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2081.278 kT | heat = -1858.923 kT | DeltaE = 222.354 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4114.855 kT | heat = -3891.801 kT | DeltaE = 223.056 20.148 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 34.719 kT | heat = 6.956 kT | DeltaE = 41.675 timestep = 9.000 fs | nsteps = 2 | pseudowork = 38.933 kT | heat = 46.399 kT | DeltaE = 85.333 timestep = 9.000 fs | nsteps = 4 | pseudowork = 61.130 kT | heat = 93.668 kT | DeltaE = 154.798 timestep = 9.000 fs | nsteps = 8 | pseudowork = 66.326 kT | heat = 83.179 kT | DeltaE = 149.505 timestep = 9.000 fs | nsteps = 16 | pseudowork = 87.297 kT | heat = 107.826 kT | DeltaE = 195.123 timestep = 9.000 fs | nsteps = 32 | pseudowork = 159.703 kT | heat = -50.710 kT | DeltaE = 108.993 timestep = 9.000 fs | nsteps = 64 | pseudowork = 266.389 kT | heat = -61.989 kT | DeltaE = 204.399 timestep = 9.000 fs | nsteps = 128 | pseudowork = 426.627 kT | heat = -286.858 kT | DeltaE = 139.768 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.039 s 243.168 s elapsed this iteration GHMC sample 121 / 1000 | accepted 9882 / 10000 (98.820 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.010 kT | heat = -2.158 kT | DeltaE = -2.148 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.002 kT | heat = 0.438 kT | DeltaE = 0.440 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.002 kT | heat = 4.466 kT | DeltaE = 4.465 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.012 kT | heat = 11.638 kT | DeltaE = 11.650 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.153 kT | heat = 21.541 kT | DeltaE = 21.694 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.495 kT | heat = 4.360 kT | DeltaE = 4.855 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.845 kT | heat = -2.547 kT | DeltaE = -1.701 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.068 kT | heat = 11.156 kT | DeltaE = 12.226 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.392 kT | heat = -53.403 kT | DeltaE = -52.010 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.327 kT | heat = 9.493 kT | DeltaE = 11.819 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 2.847 kT | heat = 13.181 kT | DeltaE = 16.025 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.669 kT | heat = -8.734 kT | DeltaE = 2.935 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 26.126 kT | heat = -34.566 kT | DeltaE = -8.442 20.103 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.034 kT | heat = 2.166 kT | DeltaE = 2.200 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.042 kT | heat = 9.829 kT | DeltaE = 9.872 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.054 kT | heat = 14.307 kT | DeltaE = 14.361 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.047 kT | heat = 18.406 kT | DeltaE = 18.453 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.224 kT | heat = 16.848 kT | DeltaE = 17.072 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.493 kT | heat = -8.682 kT | DeltaE = -8.190 timestep = 1.000 fs | nsteps = 64 | pseudowork = 1.430 kT | heat = 30.378 kT | DeltaE = 31.807 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.510 kT | heat = 4.153 kT | DeltaE = 4.663 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.663 kT | heat = 11.848 kT | DeltaE = 12.510 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.451 kT | heat = -16.909 kT | DeltaE = -14.461 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.871 kT | heat = 54.892 kT | DeltaE = 58.756 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 6.213 kT | heat = 21.306 kT | DeltaE = 27.511 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 11.147 kT | heat = 76.726 kT | DeltaE = 87.865 20.102 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.010 kT | heat = 11.140 kT | DeltaE = 11.130 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.055 kT | heat = -18.371 kT | DeltaE = -18.316 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.110 kT | heat = -34.732 kT | DeltaE = -34.622 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.035 kT | heat = -38.853 kT | DeltaE = -38.817 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.242 kT | heat = -15.429 kT | DeltaE = -15.186 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.239 kT | heat = -19.687 kT | DeltaE = -19.447 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.298 kT | heat = -9.387 kT | DeltaE = -9.684 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.288 kT | heat = -27.948 kT | DeltaE = -28.235 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.567 kT | heat = 36.043 kT | DeltaE = 35.478 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.535 kT | heat = 15.196 kT | DeltaE = 15.733 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.907 kT | heat = 29.783 kT | DeltaE = 30.693 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.358 kT | heat = -3.703 kT | DeltaE = -4.060 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.071 kT | heat = 81.495 kT | DeltaE = 79.419 20.114 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.031 kT | heat = -10.206 kT | DeltaE = -10.174 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.084 kT | heat = -3.633 kT | DeltaE = -3.550 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.126 kT | heat = -1.438 kT | DeltaE = -1.564 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.293 kT | heat = -16.487 kT | DeltaE = -16.780 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.058 kT | heat = 8.642 kT | DeltaE = 8.585 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.187 kT | heat = 104.212 kT | DeltaE = 104.400 timestep = 2.000 fs | nsteps = 64 | pseudowork = 1.118 kT | heat = 49.453 kT | DeltaE = 50.571 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.087 kT | heat = 12.053 kT | DeltaE = 12.141 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.070 kT | heat = 96.084 kT | DeltaE = 96.152 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.094 kT | heat = 10.179 kT | DeltaE = 9.084 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.005 kT | heat = 39.716 kT | DeltaE = 39.719 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.037 kT | heat = 99.313 kT | DeltaE = 99.351 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.197 kT | heat = 48.499 kT | DeltaE = 46.309 20.125 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.051 kT | heat = 4.310 kT | DeltaE = 4.361 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.158 kT | heat = 1.021 kT | DeltaE = 1.179 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.202 kT | heat = 24.327 kT | DeltaE = 24.530 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.160 kT | heat = -11.544 kT | DeltaE = -11.383 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.053 kT | heat = 7.291 kT | DeltaE = 7.344 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.634 kT | heat = 65.198 kT | DeltaE = 65.832 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.226 kT | heat = -3.614 kT | DeltaE = -4.840 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.130 kT | heat = 56.417 kT | DeltaE = 55.287 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.560 kT | heat = 6.873 kT | DeltaE = 5.314 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.378 kT | heat = 118.032 kT | DeltaE = 115.656 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.073 kT | heat = 37.819 kT | DeltaE = 36.746 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.055 kT | heat = 75.421 kT | DeltaE = 76.471 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 6.643 kT | heat = 73.893 kT | DeltaE = 80.531 20.111 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.120 kT | heat = 16.427 kT | DeltaE = 16.548 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.072 kT | heat = 40.877 kT | DeltaE = 40.805 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.726 kT | heat = 36.635 kT | DeltaE = 35.908 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.077 kT | heat = 22.750 kT | DeltaE = 22.672 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.545 kT | heat = -1.311 kT | DeltaE = -1.857 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.952 kT | heat = 18.732 kT | DeltaE = 17.780 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.926 kT | heat = -9.845 kT | DeltaE = -10.770 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.163 kT | heat = 24.428 kT | DeltaE = 24.265 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.828 kT | heat = 19.482 kT | DeltaE = 20.309 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.375 kT | heat = 54.811 kT | DeltaE = 54.435 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.233 kT | heat = 19.076 kT | DeltaE = 18.844 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -4.269 kT | heat = 56.908 kT | DeltaE = 52.644 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -1.554 kT | heat = 44.485 kT | DeltaE = 42.935 20.376 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.387 kT | heat = 3.658 kT | DeltaE = 4.045 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.421 kT | heat = 5.604 kT | DeltaE = 6.025 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.395 kT | heat = -25.603 kT | DeltaE = -25.997 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.429 kT | heat = -19.606 kT | DeltaE = -19.176 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.728 kT | heat = -23.907 kT | DeltaE = -22.178 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.007 kT | heat = -17.625 kT | DeltaE = -16.618 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.713 kT | heat = 73.240 kT | DeltaE = 76.952 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.410 kT | heat = 82.118 kT | DeltaE = 83.526 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.077 kT | heat = 44.183 kT | DeltaE = 48.257 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.875 kT | heat = 20.521 kT | DeltaE = 26.397 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.787 kT | heat = 13.945 kT | DeltaE = 24.735 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 30.697 kT | heat = 18.933 kT | DeltaE = 49.631 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 49.214 kT | heat = 18.429 kT | DeltaE = 67.651 20.127 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.419 kT | heat = -32.992 kT | DeltaE = -32.573 timestep = 5.000 fs | nsteps = 2 | pseudowork = -1.070 kT | heat = -23.044 kT | DeltaE = -24.113 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.265 kT | heat = -38.501 kT | DeltaE = -38.766 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.013 kT | heat = -12.575 kT | DeltaE = -12.586 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.864 kT | heat = 1.306 kT | DeltaE = 2.172 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.386 kT | heat = -1.133 kT | DeltaE = 3.255 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.904 kT | heat = 31.775 kT | DeltaE = 35.681 timestep = 5.000 fs | nsteps = 128 | pseudowork = 12.498 kT | heat = 51.428 kT | DeltaE = 63.928 timestep = 5.000 fs | nsteps = 256 | pseudowork = 18.911 kT | heat = 68.505 kT | DeltaE = 87.420 timestep = 5.000 fs | nsteps = 512 | pseudowork = 28.203 kT | heat = -2.811 kT | DeltaE = 25.397 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 56.068 kT | heat = -35.731 kT | DeltaE = 20.341 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 112.600 kT | heat = -97.591 kT | DeltaE = 15.011 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 200.155 kT | heat = -144.175 kT | DeltaE = 55.981 20.118 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.218 kT | heat = -2.777 kT | DeltaE = -1.558 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.261 kT | heat = 7.644 kT | DeltaE = 9.905 timestep = 6.000 fs | nsteps = 4 | pseudowork = 0.686 kT | heat = -3.416 kT | DeltaE = -2.729 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.029 kT | heat = 40.063 kT | DeltaE = 45.091 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.208 kT | heat = 43.571 kT | DeltaE = 51.779 timestep = 6.000 fs | nsteps = 32 | pseudowork = 8.175 kT | heat = 18.564 kT | DeltaE = 26.739 timestep = 6.000 fs | nsteps = 64 | pseudowork = 6.883 kT | heat = 51.095 kT | DeltaE = 57.978 timestep = 6.000 fs | nsteps = 128 | pseudowork = 22.098 kT | heat = 127.398 kT | DeltaE = 149.496 timestep = 6.000 fs | nsteps = 256 | pseudowork = 35.918 kT | heat = 77.472 kT | DeltaE = 113.387 timestep = 6.000 fs | nsteps = 512 | pseudowork = 81.137 kT | heat = 24.836 kT | DeltaE = 105.969 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 130.155 kT | heat = -47.908 kT | DeltaE = 82.246 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 243.688 kT | heat = -60.819 kT | DeltaE = 182.864 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 467.506 kT | heat = -428.844 kT | DeltaE = 38.660 20.358 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 3.489 kT | heat = 10.725 kT | DeltaE = 14.215 timestep = 7.000 fs | nsteps = 2 | pseudowork = 1.395 kT | heat = 29.861 kT | DeltaE = 31.256 timestep = 7.000 fs | nsteps = 4 | pseudowork = 23.154 kT | heat = 104.753 kT | DeltaE = 127.907 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.294 kT | heat = 64.459 kT | DeltaE = 79.753 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.128 kT | heat = 43.659 kT | DeltaE = 58.787 timestep = 7.000 fs | nsteps = 32 | pseudowork = 30.155 kT | heat = 97.936 kT | DeltaE = 128.092 timestep = 7.000 fs | nsteps = 64 | pseudowork = 48.703 kT | heat = 90.953 kT | DeltaE = 139.656 timestep = 7.000 fs | nsteps = 128 | pseudowork = 66.297 kT | heat = 93.762 kT | DeltaE = 160.057 timestep = 7.000 fs | nsteps = 256 | pseudowork = 102.849 kT | heat = -49.791 kT | DeltaE = 53.054 timestep = 7.000 fs | nsteps = 512 | pseudowork = 223.788 kT | heat = -154.799 kT | DeltaE = 68.984 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 421.926 kT | heat = -252.693 kT | DeltaE = 169.227 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 798.063 kT | heat = -715.834 kT | DeltaE = 82.222 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1515.283 kT | heat = -1377.849 kT | DeltaE = 137.427 20.119 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 9.863 kT | heat = -6.490 kT | DeltaE = 3.374 timestep = 8.000 fs | nsteps = 2 | pseudowork = 8.954 kT | heat = 18.008 kT | DeltaE = 26.962 timestep = 8.000 fs | nsteps = 4 | pseudowork = 17.838 kT | heat = 23.352 kT | DeltaE = 41.191 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.700 kT | heat = 36.834 kT | DeltaE = 67.534 timestep = 8.000 fs | nsteps = 16 | pseudowork = 35.307 kT | heat = 74.278 kT | DeltaE = 109.586 timestep = 8.000 fs | nsteps = 32 | pseudowork = 58.498 kT | heat = 59.441 kT | DeltaE = 117.940 timestep = 8.000 fs | nsteps = 64 | pseudowork = 104.664 kT | heat = -12.739 kT | DeltaE = 91.926 timestep = 8.000 fs | nsteps = 128 | pseudowork = 155.094 kT | heat = -35.302 kT | DeltaE = 119.793 timestep = 8.000 fs | nsteps = 256 | pseudowork = 306.492 kT | heat = -173.096 kT | DeltaE = 133.396 timestep = 8.000 fs | nsteps = 512 | pseudowork = 570.328 kT | heat = -477.775 kT | DeltaE = 92.554 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1058.297 kT | heat = -861.603 kT | DeltaE = 196.692 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2069.127 kT | heat = -1989.703 kT | DeltaE = 79.426 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3967.507 kT | heat = -3826.797 kT | DeltaE = 140.706 20.112 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 33.043 kT | heat = 22.276 kT | DeltaE = 55.319 timestep = 9.000 fs | nsteps = 2 | pseudowork = 25.434 kT | heat = 33.157 kT | DeltaE = 58.590 timestep = 9.000 fs | nsteps = 4 | pseudowork = 45.778 kT | heat = 56.226 kT | DeltaE = 102.004 timestep = 9.000 fs | nsteps = 8 | pseudowork = 59.311 kT | heat = 61.759 kT | DeltaE = 121.070 timestep = 9.000 fs | nsteps = 16 | pseudowork = 84.840 kT | heat = 25.533 kT | DeltaE = 110.373 timestep = 9.000 fs | nsteps = 32 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.265 s 242.270 s elapsed this iteration GHMC sample 122 / 1000 | accepted 9879 / 10000 (98.790 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.027 kT | heat = 9.366 kT | DeltaE = 9.339 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.037 kT | heat = -1.973 kT | DeltaE = -2.009 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.057 kT | heat = -16.025 kT | DeltaE = -16.082 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.107 kT | heat = -19.194 kT | DeltaE = -19.301 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.243 kT | heat = 7.524 kT | DeltaE = 7.280 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.298 kT | heat = 3.884 kT | DeltaE = 4.183 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.442 kT | heat = 6.366 kT | DeltaE = 7.808 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.767 kT | heat = -4.292 kT | DeltaE = -3.525 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.948 kT | heat = -81.483 kT | DeltaE = -80.536 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.094 kT | heat = -81.161 kT | DeltaE = -80.068 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.154 kT | heat = -146.834 kT | DeltaE = -141.678 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.318 kT | heat = -39.042 kT | DeltaE = -24.724 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 25.531 kT | heat = 0.667 kT | DeltaE = 26.203 20.098 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.031 kT | heat = 6.326 kT | DeltaE = 6.295 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.076 kT | heat = 12.942 kT | DeltaE = 12.866 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.121 kT | heat = 1.136 kT | DeltaE = 1.015 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.206 kT | heat = -22.111 kT | DeltaE = -22.317 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.036 kT | heat = -20.147 kT | DeltaE = -20.183 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.173 kT | heat = -12.535 kT | DeltaE = -12.708 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.091 kT | heat = 15.659 kT | DeltaE = 15.750 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.312 kT | heat = -17.213 kT | DeltaE = -17.526 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.062 kT | heat = -48.957 kT | DeltaE = -48.895 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.389 kT | heat = 40.491 kT | DeltaE = 41.880 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.325 kT | heat = -78.194 kT | DeltaE = -78.519 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.464 kT | heat = -47.482 kT | DeltaE = -47.018 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.463 kT | heat = -84.706 kT | DeltaE = -82.242 20.107 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.038 kT | heat = 21.686 kT | DeltaE = 21.648 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.134 kT | heat = 18.657 kT | DeltaE = 18.522 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.333 kT | heat = 19.566 kT | DeltaE = 19.233 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.307 kT | heat = 24.420 kT | DeltaE = 24.113 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.226 kT | heat = 30.009 kT | DeltaE = 30.237 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.006 kT | heat = 24.072 kT | DeltaE = 24.067 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.076 kT | heat = -23.481 kT | DeltaE = -23.404 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.890 kT | heat = -84.874 kT | DeltaE = -85.764 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.178 kT | heat = 2.073 kT | DeltaE = 0.896 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.596 kT | heat = -18.211 kT | DeltaE = -18.807 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.454 kT | heat = -18.777 kT | DeltaE = -18.319 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.051 kT | heat = -12.275 kT | DeltaE = -10.222 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 2.718 kT | heat = -36.031 kT | DeltaE = -33.311 20.490 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.075 kT | heat = -20.800 kT | DeltaE = -20.875 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.252 kT | heat = -44.162 kT | DeltaE = -44.414 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.494 kT | heat = -56.369 kT | DeltaE = -56.863 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.218 kT | heat = -46.858 kT | DeltaE = -47.076 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.073 kT | heat = -70.208 kT | DeltaE = -70.135 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.360 kT | heat = -38.632 kT | DeltaE = -38.271 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.943 kT | heat = -39.492 kT | DeltaE = -38.549 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.128 kT | heat = -25.657 kT | DeltaE = -25.528 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.264 kT | heat = 2.759 kT | DeltaE = 3.022 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.508 kT | heat = -75.475 kT | DeltaE = -73.966 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.822 kT | heat = -88.815 kT | DeltaE = -89.635 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.726 kT | heat = -105.117 kT | DeltaE = -106.843 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.538 kT | heat = -59.914 kT | DeltaE = -64.446 20.046 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.123 kT | heat = -13.002 kT | DeltaE = -13.125 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.361 kT | heat = -33.415 kT | DeltaE = -33.777 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.462 kT | heat = -66.426 kT | DeltaE = -66.888 timestep = 2.500 fs | nsteps = 8 | pseudowork = -1.239 kT | heat = -48.772 kT | DeltaE = -50.012 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.585 kT | heat = -44.600 kT | DeltaE = -45.186 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.359 kT | heat = 70.290 kT | DeltaE = 70.649 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.368 kT | heat = -40.810 kT | DeltaE = -41.179 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.042 kT | heat = 34.880 kT | DeltaE = 34.838 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.593 kT | heat = 70.392 kT | DeltaE = 70.984 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.343 kT | heat = 11.279 kT | DeltaE = 10.934 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.187 kT | heat = -71.189 kT | DeltaE = -70.008 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 3.253 kT | heat = -20.116 kT | DeltaE = -16.867 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 4.658 kT | heat = -50.747 kT | DeltaE = -46.097 20.081 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.532 kT | heat = -12.359 kT | DeltaE = -12.891 timestep = 3.000 fs | nsteps = 2 | pseudowork = -1.102 kT | heat = -0.695 kT | DeltaE = -1.797 timestep = 3.000 fs | nsteps = 4 | pseudowork = -1.090 kT | heat = -23.681 kT | DeltaE = -24.771 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.062 kT | heat = -0.264 kT | DeltaE = -0.202 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.792 kT | heat = 6.829 kT | DeltaE = 6.036 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.272 kT | heat = 6.521 kT | DeltaE = 6.249 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.070 kT | heat = -0.384 kT | DeltaE = -0.315 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.816 kT | heat = -85.810 kT | DeltaE = -84.993 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.123 kT | heat = -95.016 kT | DeltaE = -95.138 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.587 kT | heat = -109.087 kT | DeltaE = -109.672 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.284 kT | heat = -35.674 kT | DeltaE = -32.388 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 8.075 kT | heat = -72.566 kT | DeltaE = -64.489 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 11.827 kT | heat = -92.755 kT | DeltaE = -80.924 20.475 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.369 kT | heat = -18.881 kT | DeltaE = -19.250 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.227 kT | heat = 16.044 kT | DeltaE = 15.817 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.401 kT | heat = 28.347 kT | DeltaE = 29.749 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.760 kT | heat = 6.582 kT | DeltaE = 7.342 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.686 kT | heat = -20.243 kT | DeltaE = -19.557 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.378 kT | heat = -34.595 kT | DeltaE = -33.217 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.214 kT | heat = 38.926 kT | DeltaE = 42.140 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.629 kT | heat = 78.525 kT | DeltaE = 83.154 timestep = 4.000 fs | nsteps = 256 | pseudowork = 9.690 kT | heat = 16.637 kT | DeltaE = 26.328 timestep = 4.000 fs | nsteps = 512 | pseudowork = 14.362 kT | heat = -54.971 kT | DeltaE = -40.608 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 27.595 kT | heat = -40.581 kT | DeltaE = -12.982 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 41.952 kT | heat = -59.100 kT | DeltaE = -17.144 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 89.525 kT | heat = -156.955 kT | DeltaE = -67.422 20.120 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.004 kT | heat = -15.147 kT | DeltaE = -15.143 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.541 kT | heat = -6.663 kT | DeltaE = -6.123 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.952 kT | heat = 1.008 kT | DeltaE = 2.961 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.349 kT | heat = -24.886 kT | DeltaE = -20.538 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.688 kT | heat = -5.585 kT | DeltaE = -3.898 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.857 kT | heat = 0.761 kT | DeltaE = 7.618 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.754 kT | heat = 11.886 kT | DeltaE = 19.640 timestep = 5.000 fs | nsteps = 128 | pseudowork = 10.379 kT | heat = -29.285 kT | DeltaE = -18.906 timestep = 5.000 fs | nsteps = 256 | pseudowork = 18.865 kT | heat = 6.181 kT | DeltaE = 25.046 timestep = 5.000 fs | nsteps = 512 | pseudowork = 28.572 kT | heat = 20.515 kT | DeltaE = 49.088 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 53.464 kT | heat = -77.124 kT | DeltaE = -23.658 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 106.161 kT | heat = -132.889 kT | DeltaE = -26.724 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 216.621 kT | heat = -256.798 kT | DeltaE = -40.173 20.109 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.616 kT | heat = 13.028 kT | DeltaE = 13.643 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.913 kT | heat = -2.864 kT | DeltaE = 0.049 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.176 kT | heat = 23.282 kT | DeltaE = 30.458 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.839 kT | heat = 59.493 kT | DeltaE = 66.332 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.370 kT | heat = 10.291 kT | DeltaE = 18.661 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.966 kT | heat = -15.837 kT | DeltaE = -3.871 timestep = 6.000 fs | nsteps = 64 | pseudowork = 20.672 kT | heat = -23.297 kT | DeltaE = -2.627 timestep = 6.000 fs | nsteps = 128 | pseudowork = 30.007 kT | heat = 44.927 kT | DeltaE = 74.932 timestep = 6.000 fs | nsteps = 256 | pseudowork = 47.188 kT | heat = -117.307 kT | DeltaE = -70.119 timestep = 6.000 fs | nsteps = 512 | pseudowork = 77.485 kT | heat = -158.042 kT | DeltaE = -80.557 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 153.262 kT | heat = -141.773 kT | DeltaE = 11.486 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 290.107 kT | heat = -331.081 kT | DeltaE = -40.975 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 538.694 kT | heat = -524.014 kT | DeltaE = 14.673 20.467 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.875 kT | heat = 23.830 kT | DeltaE = 32.704 timestep = 7.000 fs | nsteps = 2 | pseudowork = 7.538 kT | heat = -2.888 kT | DeltaE = 4.650 timestep = 7.000 fs | nsteps = 4 | pseudowork = 10.842 kT | heat = 43.433 kT | DeltaE = 54.275 timestep = 7.000 fs | nsteps = 8 | pseudowork = 16.889 kT | heat = 74.184 kT | DeltaE = 91.073 timestep = 7.000 fs | nsteps = 16 | pseudowork = 14.969 kT | heat = 37.396 kT | DeltaE = 52.366 timestep = 7.000 fs | nsteps = 32 | pseudowork = 21.002 kT | heat = 43.747 kT | DeltaE = 64.749 timestep = 7.000 fs | nsteps = 64 | pseudowork = 40.965 kT | heat = 2.078 kT | DeltaE = 43.042 timestep = 7.000 fs | nsteps = 128 | pseudowork = 50.253 kT | heat = -4.559 kT | DeltaE = 45.693 timestep = 7.000 fs | nsteps = 256 | pseudowork = 103.545 kT | heat = -48.091 kT | DeltaE = 55.451 timestep = 7.000 fs | nsteps = 512 | pseudowork = 208.992 kT | heat = -117.076 kT | DeltaE = 91.912 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 390.581 kT | heat = -330.523 kT | DeltaE = 60.054 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 728.869 kT | heat = -662.014 kT | DeltaE = 66.851 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1430.381 kT | heat = -1406.551 kT | DeltaE = 23.829 20.104 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 10.378 kT | heat = 31.795 kT | DeltaE = 42.173 timestep = 8.000 fs | nsteps = 2 | pseudowork = 15.856 kT | heat = 57.413 kT | DeltaE = 73.269 timestep = 8.000 fs | nsteps = 4 | pseudowork = 14.317 kT | heat = 76.836 kT | DeltaE = 91.153 timestep = 8.000 fs | nsteps = 8 | pseudowork = 22.230 kT | heat = 61.966 kT | DeltaE = 84.196 timestep = 8.000 fs | nsteps = 16 | pseudowork = 18.531 kT | heat = 9.801 kT | DeltaE = 28.332 timestep = 8.000 fs | nsteps = 32 | pseudowork = 44.381 kT | heat = 25.403 kT | DeltaE = 69.784 timestep = 8.000 fs | nsteps = 64 | pseudowork = 65.650 kT | heat = -78.338 kT | DeltaE = -12.688 timestep = 8.000 fs | nsteps = 128 | pseudowork = 153.318 kT | heat = -23.095 kT | DeltaE = 130.222 timestep = 8.000 fs | nsteps = 256 | pseudowork = 277.767 kT | heat = -240.811 kT | DeltaE = 36.952 timestep = 8.000 fs | nsteps = 512 | pseudowork = 549.797 kT | heat = -494.478 kT | DeltaE = 55.313 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1071.890 kT | heat = -1029.923 kT | DeltaE = 41.962 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2086.978 kT | heat = -2019.257 kT | DeltaE = 67.712 timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.109 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 31.274 kT | heat = 10.534 kT | DeltaE = 41.808 timestep = 9.000 fs | nsteps = 2 | pseudowork = 35.091 kT | heat = 63.265 kT | DeltaE = 98.356 timestep = 9.000 fs | nsteps = 4 | pseudowork = 47.825 kT | heat = 40.886 kT | DeltaE = 88.711 timestep = 9.000 fs | nsteps = 8 | pseudowork = 63.111 kT | heat = 57.731 kT | DeltaE = 120.842 timestep = 9.000 fs | nsteps = 16 | pseudowork = 70.591 kT | heat = -42.386 kT | DeltaE = 28.205 timestep = 9.000 fs | nsteps = 32 | pseudowork = 138.900 kT | heat = -69.824 kT | DeltaE = 69.077 timestep = 9.000 fs | nsteps = 64 | pseudowork = 223.855 kT | heat = -99.803 kT | DeltaE = 124.052 timestep = 9.000 fs | nsteps = 128 | pseudowork = 409.898 kT | heat = -356.114 kT | DeltaE = 53.784 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.408 s 242.879 s elapsed this iteration GHMC sample 123 / 1000 | accepted 9891 / 10000 (98.910 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.046 kT | heat = -5.569 kT | DeltaE = -5.524 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.102 kT | heat = -11.698 kT | DeltaE = -11.596 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.225 kT | heat = -37.778 kT | DeltaE = -37.552 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.310 kT | heat = -32.937 kT | DeltaE = -32.626 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.370 kT | heat = 6.934 kT | DeltaE = 7.304 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.422 kT | heat = -28.225 kT | DeltaE = -27.803 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.773 kT | heat = -5.476 kT | DeltaE = -4.704 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.358 kT | heat = 53.682 kT | DeltaE = 55.039 timestep = 0.500 fs | nsteps = 256 | pseudowork = 3.970 kT | heat = -12.282 kT | DeltaE = -8.313 timestep = 0.500 fs | nsteps = 512 | pseudowork = 6.076 kT | heat = 19.313 kT | DeltaE = 25.388 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 10.171 kT | heat = 7.915 kT | DeltaE = 18.083 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.564 kT | heat = 40.144 kT | DeltaE = 55.706 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 26.862 kT | heat = -32.674 kT | DeltaE = -5.815 20.071 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.027 kT | heat = -1.126 kT | DeltaE = -1.099 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.064 kT | heat = -4.890 kT | DeltaE = -4.825 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.142 kT | heat = 11.685 kT | DeltaE = 11.829 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.220 kT | heat = 30.316 kT | DeltaE = 30.537 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.468 kT | heat = 36.322 kT | DeltaE = 36.790 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.333 kT | heat = 59.710 kT | DeltaE = 60.044 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.210 kT | heat = 98.911 kT | DeltaE = 99.123 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.434 kT | heat = 11.061 kT | DeltaE = 11.497 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.044 kT | heat = -31.083 kT | DeltaE = -31.125 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.630 kT | heat = 29.164 kT | DeltaE = 31.797 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.777 kT | heat = 93.750 kT | DeltaE = 97.528 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.307 kT | heat = 43.197 kT | DeltaE = 46.508 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.080 kT | heat = 36.199 kT | DeltaE = 42.278 20.095 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.052 kT | heat = -8.966 kT | DeltaE = -8.914 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.117 kT | heat = -21.504 kT | DeltaE = -21.387 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.253 kT | heat = 4.518 kT | DeltaE = 4.771 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.211 kT | heat = 8.813 kT | DeltaE = 9.025 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.199 kT | heat = 7.248 kT | DeltaE = 7.446 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.682 kT | heat = 49.637 kT | DeltaE = 50.320 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.721 kT | heat = -28.368 kT | DeltaE = -27.648 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.862 kT | heat = -20.010 kT | DeltaE = -19.147 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.486 kT | heat = -44.758 kT | DeltaE = -43.271 timestep = 1.500 fs | nsteps = 512 | pseudowork = 3.088 kT | heat = 78.724 kT | DeltaE = 81.815 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 2.340 kT | heat = 77.510 kT | DeltaE = 79.852 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.061 kT | heat = 9.077 kT | DeltaE = 11.142 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 2.592 kT | heat = 38.919 kT | DeltaE = 41.517 20.095 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.102 kT | heat = -0.835 kT | DeltaE = -0.734 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.199 kT | heat = 21.912 kT | DeltaE = 22.112 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.443 kT | heat = 29.675 kT | DeltaE = 30.118 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.277 kT | heat = 55.815 kT | DeltaE = 56.092 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.491 kT | heat = 36.233 kT | DeltaE = 36.725 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.675 kT | heat = 35.891 kT | DeltaE = 36.566 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.001 kT | heat = 41.371 kT | DeltaE = 41.371 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.155 kT | heat = -32.657 kT | DeltaE = -32.811 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.760 kT | heat = 45.160 kT | DeltaE = 44.400 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.002 kT | heat = 23.429 kT | DeltaE = 23.428 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.190 kT | heat = 176.234 kT | DeltaE = 174.044 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -9.179 kT | heat = -20.555 kT | DeltaE = -29.738 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -9.797 kT | heat = 73.559 kT | DeltaE = 63.759 20.096 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.018 kT | heat = -12.269 kT | DeltaE = -12.251 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.001 kT | heat = -3.807 kT | DeltaE = -3.807 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.090 kT | heat = -1.618 kT | DeltaE = -1.708 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.919 kT | heat = -5.995 kT | DeltaE = -6.913 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.471 kT | heat = -16.810 kT | DeltaE = -17.280 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.031 kT | heat = -10.957 kT | DeltaE = -10.925 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.014 kT | heat = 45.620 kT | DeltaE = 45.607 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.652 kT | heat = 54.022 kT | DeltaE = 54.675 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.092 kT | heat = 1.148 kT | DeltaE = 0.056 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.931 kT | heat = -13.303 kT | DeltaE = -12.373 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.652 kT | heat = 69.827 kT | DeltaE = 71.479 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 3.384 kT | heat = 73.865 kT | DeltaE = 77.249 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.759 kT | heat = 80.793 kT | DeltaE = 81.548 20.501 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.414 kT | heat = -0.032 kT | DeltaE = 0.382 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.876 kT | heat = 25.343 kT | DeltaE = 26.219 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.451 kT | heat = 13.146 kT | DeltaE = 13.596 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.099 kT | heat = -3.978 kT | DeltaE = -3.880 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.081 kT | heat = -58.982 kT | DeltaE = -59.063 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.480 kT | heat = 12.049 kT | DeltaE = 12.529 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.511 kT | heat = 42.297 kT | DeltaE = 41.786 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.088 kT | heat = 77.804 kT | DeltaE = 78.893 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.220 kT | heat = 116.673 kT | DeltaE = 117.897 timestep = 3.000 fs | nsteps = 512 | pseudowork = -2.426 kT | heat = 15.837 kT | DeltaE = 13.416 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -4.699 kT | heat = 37.394 kT | DeltaE = 32.698 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.530 kT | heat = 36.747 kT | DeltaE = 37.277 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 6.469 kT | heat = 112.122 kT | DeltaE = 118.591 20.108 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.500 kT | heat = -5.627 kT | DeltaE = -5.126 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.509 kT | heat = 11.661 kT | DeltaE = 12.170 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.544 kT | heat = 16.834 kT | DeltaE = 18.378 timestep = 4.000 fs | nsteps = 8 | pseudowork = -0.473 kT | heat = 19.239 kT | DeltaE = 18.766 timestep = 4.000 fs | nsteps = 16 | pseudowork = -2.729 kT | heat = -21.490 kT | DeltaE = -24.219 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.547 kT | heat = 11.191 kT | DeltaE = 10.645 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.784 kT | heat = 46.501 kT | DeltaE = 47.285 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.968 kT | heat = 16.849 kT | DeltaE = 18.816 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.495 kT | heat = 1.707 kT | DeltaE = 7.201 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.780 kT | heat = 94.471 kT | DeltaE = 106.250 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 26.708 kT | heat = 88.080 kT | DeltaE = 114.787 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 48.563 kT | heat = 35.870 kT | DeltaE = 84.436 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 70.491 kT | heat = -1.818 kT | DeltaE = 68.669 20.109 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.142 kT | heat = -42.041 kT | DeltaE = -39.898 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.468 kT | heat = -25.221 kT | DeltaE = -23.752 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.268 kT | heat = 13.628 kT | DeltaE = 13.361 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.539 kT | heat = 15.559 kT | DeltaE = 20.097 timestep = 5.000 fs | nsteps = 16 | pseudowork = 5.857 kT | heat = 23.153 kT | DeltaE = 29.010 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.789 kT | heat = 17.705 kT | DeltaE = 22.494 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.387 kT | heat = 60.245 kT | DeltaE = 67.632 timestep = 5.000 fs | nsteps = 128 | pseudowork = 12.788 kT | heat = 135.667 kT | DeltaE = 148.454 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.263 kT | heat = 55.722 kT | DeltaE = 68.985 timestep = 5.000 fs | nsteps = 512 | pseudowork = 21.431 kT | heat = 12.234 kT | DeltaE = 33.667 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 46.110 kT | heat = 73.822 kT | DeltaE = 119.930 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 101.357 kT | heat = -92.134 kT | DeltaE = 9.221 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 186.388 kT | heat = -152.331 kT | DeltaE = 34.051 20.429 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.302 kT | heat = 5.770 kT | DeltaE = 10.073 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.579 kT | heat = -20.459 kT | DeltaE = -16.879 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.323 kT | heat = 40.745 kT | DeltaE = 45.068 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.451 kT | heat = 53.572 kT | DeltaE = 62.023 timestep = 6.000 fs | nsteps = 16 | pseudowork = 11.637 kT | heat = 86.406 kT | DeltaE = 98.043 timestep = 6.000 fs | nsteps = 32 | pseudowork = 10.830 kT | heat = 108.697 kT | DeltaE = 119.528 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.363 kT | heat = 110.781 kT | DeltaE = 125.145 timestep = 6.000 fs | nsteps = 128 | pseudowork = 26.206 kT | heat = 121.454 kT | DeltaE = 147.660 timestep = 6.000 fs | nsteps = 256 | pseudowork = 48.695 kT | heat = 178.845 kT | DeltaE = 227.540 timestep = 6.000 fs | nsteps = 512 | pseudowork = 86.169 kT | heat = 39.282 kT | DeltaE = 125.450 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 177.686 kT | heat = -31.311 kT | DeltaE = 146.375 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 316.845 kT | heat = -174.720 kT | DeltaE = 142.125 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 600.061 kT | heat = -488.437 kT | DeltaE = 111.630 20.108 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.415 kT | heat = -9.879 kT | DeltaE = 1.536 timestep = 7.000 fs | nsteps = 2 | pseudowork = 11.592 kT | heat = 13.702 kT | DeltaE = 25.294 timestep = 7.000 fs | nsteps = 4 | pseudowork = 10.070 kT | heat = 6.198 kT | DeltaE = 16.268 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.150 kT | heat = 32.111 kT | DeltaE = 43.262 timestep = 7.000 fs | nsteps = 16 | pseudowork = 13.981 kT | heat = 53.191 kT | DeltaE = 67.172 timestep = 7.000 fs | nsteps = 32 | pseudowork = 13.538 kT | heat = 10.702 kT | DeltaE = 24.240 timestep = 7.000 fs | nsteps = 64 | pseudowork = 25.418 kT | heat = 53.692 kT | DeltaE = 79.111 timestep = 7.000 fs | nsteps = 128 | pseudowork = 52.797 kT | heat = 23.777 kT | DeltaE = 76.574 timestep = 7.000 fs | nsteps = 256 | pseudowork = 88.959 kT | heat = 18.227 kT | DeltaE = 107.186 timestep = 7.000 fs | nsteps = 512 | pseudowork = 206.935 kT | heat = 7.967 kT | DeltaE = 214.904 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 381.380 kT | heat = -199.479 kT | DeltaE = 181.902 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 695.945 kT | heat = -525.755 kT | DeltaE = 170.191 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1465.198 kT | heat = -1393.290 kT | DeltaE = 71.908 20.124 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 32.795 kT | heat = 62.212 kT | DeltaE = 95.008 timestep = 8.000 fs | nsteps = 2 | pseudowork = 28.762 kT | heat = 28.497 kT | DeltaE = 57.260 timestep = 8.000 fs | nsteps = 4 | pseudowork = 30.035 kT | heat = 46.590 kT | DeltaE = 76.625 timestep = 8.000 fs | nsteps = 8 | pseudowork = 24.273 kT | heat = 98.720 kT | DeltaE = 122.993 timestep = 8.000 fs | nsteps = 16 | pseudowork = 39.486 kT | heat = 102.775 kT | DeltaE = 142.262 timestep = 8.000 fs | nsteps = 32 | pseudowork = 43.384 kT | heat = 63.424 kT | DeltaE = 106.808 timestep = 8.000 fs | nsteps = 64 | pseudowork = 100.209 kT | heat = 110.860 kT | DeltaE = 211.069 timestep = 8.000 fs | nsteps = 128 | pseudowork = 136.234 kT | heat = -20.074 kT | DeltaE = 116.160 timestep = 8.000 fs | nsteps = 256 | pseudowork = 244.114 kT | heat = -134.449 kT | DeltaE = 109.666 timestep = 8.000 fs | nsteps = 512 | pseudowork = 490.187 kT | heat = -305.803 kT | DeltaE = 184.384 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1008.347 kT | heat = -823.783 kT | DeltaE = 184.564 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1982.047 kT | heat = -1840.191 kT | DeltaE = 141.859 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3966.558 kT | heat = -3748.569 kT | DeltaE = 217.986 20.309 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 39.680 kT | heat = -5.601 kT | DeltaE = 34.079 timestep = 9.000 fs | nsteps = 2 | pseudowork = 37.084 kT | heat = 33.806 kT | DeltaE = 70.890 timestep = 9.000 fs | nsteps = 4 | pseudowork = 44.134 kT | heat = 36.308 kT | DeltaE = 80.443 timestep = 9.000 fs | nsteps = 8 | pseudowork = 73.001 kT | heat = 58.099 kT | DeltaE = 131.101 timestep = 9.000 fs | nsteps = 16 | pseudowork = 107.921 kT | heat = 36.345 kT | DeltaE = 144.267 timestep = 9.000 fs | nsteps = 32 | pseudowork = 140.761 kT | heat = 22.221 kT | DeltaE = 162.984 timestep = 9.000 fs | nsteps = 64 | pseudowork = 239.980 kT | heat = -40.358 kT | DeltaE = 199.624 timestep = 9.000 fs | nsteps = 128 | pseudowork = 432.913 kT | heat = -229.469 kT | DeltaE = 203.447 timestep = 9.000 fs | nsteps = 256 | pseudowork = 823.435 kT | heat = -611.681 kT | DeltaE = 211.756 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1488.205 kT | heat = -1226.741 kT | DeltaE = 261.464 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.007 s 242.302 s elapsed this iteration GHMC sample 124 / 1000 | accepted 9883 / 10000 (98.830 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.004 kT | heat = -7.912 kT | DeltaE = -7.909 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.020 kT | heat = -0.461 kT | DeltaE = -0.442 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.012 kT | heat = 4.081 kT | DeltaE = 4.093 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.080 kT | heat = 11.250 kT | DeltaE = 11.330 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.192 kT | heat = 10.271 kT | DeltaE = 10.462 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.258 kT | heat = -3.812 kT | DeltaE = -3.554 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.261 kT | heat = -29.840 kT | DeltaE = -29.579 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.188 kT | heat = 35.752 kT | DeltaE = 35.563 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.970 kT | heat = -2.481 kT | DeltaE = -1.512 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.348 kT | heat = -54.956 kT | DeltaE = -52.607 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.436 kT | heat = 11.828 kT | DeltaE = 16.267 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.476 kT | heat = -79.413 kT | DeltaE = -67.934 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 25.740 kT | heat = -53.065 kT | DeltaE = -27.324 20.211 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.017 kT | heat = -4.660 kT | DeltaE = -4.678 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.015 kT | heat = -15.103 kT | DeltaE = -15.119 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.040 kT | heat = -19.809 kT | DeltaE = -19.769 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.090 kT | heat = -34.749 kT | DeltaE = -34.658 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.050 kT | heat = -14.671 kT | DeltaE = -14.622 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.044 kT | heat = -55.180 kT | DeltaE = -55.136 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.105 kT | heat = 18.504 kT | DeltaE = 18.608 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.576 kT | heat = -11.616 kT | DeltaE = -12.193 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.110 kT | heat = -4.473 kT | DeltaE = -4.364 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.667 kT | heat = -59.018 kT | DeltaE = -58.353 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.887 kT | heat = -11.796 kT | DeltaE = -8.911 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 4.032 kT | heat = 6.282 kT | DeltaE = 10.309 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.607 kT | heat = -28.955 kT | DeltaE = -26.354 20.483 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.073 kT | heat = 13.478 kT | DeltaE = 13.406 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.080 kT | heat = 39.313 kT | DeltaE = 39.233 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.074 kT | heat = 11.608 kT | DeltaE = 11.534 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.215 kT | heat = 18.442 kT | DeltaE = 18.228 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.510 kT | heat = 31.800 kT | DeltaE = 31.290 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.231 kT | heat = 40.751 kT | DeltaE = 40.521 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.440 kT | heat = 39.022 kT | DeltaE = 39.462 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.862 kT | heat = 43.733 kT | DeltaE = 44.595 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.479 kT | heat = -25.635 kT | DeltaE = -25.157 timestep = 1.500 fs | nsteps = 512 | pseudowork = 2.564 kT | heat = 25.868 kT | DeltaE = 28.431 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.567 kT | heat = -68.205 kT | DeltaE = -66.637 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.738 kT | heat = -32.133 kT | DeltaE = -31.397 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.506 kT | heat = -38.265 kT | DeltaE = -41.774 20.124 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.062 kT | heat = -7.980 kT | DeltaE = -8.042 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.199 kT | heat = 15.855 kT | DeltaE = 15.656 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.236 kT | heat = 61.624 kT | DeltaE = 61.388 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.043 kT | heat = 60.791 kT | DeltaE = 60.747 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.343 kT | heat = 2.716 kT | DeltaE = 2.373 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.694 kT | heat = 16.165 kT | DeltaE = 16.858 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.946 kT | heat = -23.314 kT | DeltaE = -22.369 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.007 kT | heat = -3.457 kT | DeltaE = -3.450 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.289 kT | heat = 34.315 kT | DeltaE = 34.024 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.194 kT | heat = 24.003 kT | DeltaE = 21.808 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.547 kT | heat = 34.811 kT | DeltaE = 32.265 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.170 kT | heat = -0.743 kT | DeltaE = -2.913 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 0.036 kT | heat = 20.776 kT | DeltaE = 20.820 20.130 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.199 kT | heat = 2.931 kT | DeltaE = 2.732 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.326 kT | heat = -1.237 kT | DeltaE = -1.563 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.402 kT | heat = -31.440 kT | DeltaE = -31.842 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.641 kT | heat = -13.138 kT | DeltaE = -13.780 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.645 kT | heat = -24.886 kT | DeltaE = -25.531 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.042 kT | heat = 31.652 kT | DeltaE = 31.610 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.105 kT | heat = 15.768 kT | DeltaE = 15.663 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.615 kT | heat = -61.380 kT | DeltaE = -61.995 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.276 kT | heat = -7.230 kT | DeltaE = -8.503 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.226 kT | heat = -9.836 kT | DeltaE = -8.608 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.295 kT | heat = -10.521 kT | DeltaE = -9.227 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 4.031 kT | heat = -45.595 kT | DeltaE = -41.564 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.336 kT | heat = -1.573 kT | DeltaE = 0.763 20.499 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.201 kT | heat = 18.883 kT | DeltaE = 18.682 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.393 kT | heat = 22.544 kT | DeltaE = 22.150 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.389 kT | heat = 23.072 kT | DeltaE = 22.683 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.641 kT | heat = -2.608 kT | DeltaE = -3.250 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.143 kT | heat = -7.293 kT | DeltaE = -7.436 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.762 kT | heat = 24.681 kT | DeltaE = 23.919 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.154 kT | heat = 20.311 kT | DeltaE = 19.156 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.432 kT | heat = -50.590 kT | DeltaE = -52.023 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.740 kT | heat = 35.234 kT | DeltaE = 35.974 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.670 kT | heat = 1.757 kT | DeltaE = 1.086 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.597 kT | heat = 106.219 kT | DeltaE = 109.816 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 9.555 kT | heat = 3.705 kT | DeltaE = 13.257 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 23.500 kT | heat = -68.599 kT | DeltaE = -45.101 20.119 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.640 kT | heat = -4.043 kT | DeltaE = -4.683 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.224 kT | heat = -7.553 kT | DeltaE = -7.778 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.029 kT | heat = -3.105 kT | DeltaE = -4.134 timestep = 4.000 fs | nsteps = 8 | pseudowork = -1.771 kT | heat = -2.536 kT | DeltaE = -4.306 timestep = 4.000 fs | nsteps = 16 | pseudowork = -1.528 kT | heat = -20.310 kT | DeltaE = -21.838 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.256 kT | heat = 20.874 kT | DeltaE = 21.130 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.291 kT | heat = 37.124 kT | DeltaE = 38.415 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.536 kT | heat = -5.192 kT | DeltaE = -0.655 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.783 kT | heat = 8.592 kT | DeltaE = 10.376 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.519 kT | heat = -14.081 kT | DeltaE = -9.563 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 5.050 kT | heat = -109.508 kT | DeltaE = -104.460 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 11.160 kT | heat = -6.637 kT | DeltaE = 4.522 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 52.902 kT | heat = -67.365 kT | DeltaE = -14.462 20.123 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.179 kT | heat = 0.970 kT | DeltaE = 1.149 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.481 kT | heat = -21.228 kT | DeltaE = -19.748 timestep = 5.000 fs | nsteps = 4 | pseudowork = -3.964 kT | heat = -66.954 kT | DeltaE = -70.918 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.080 kT | heat = -34.190 kT | DeltaE = -34.270 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.041 kT | heat = 1.419 kT | DeltaE = 2.459 timestep = 5.000 fs | nsteps = 32 | pseudowork = -0.908 kT | heat = -1.774 kT | DeltaE = -2.682 timestep = 5.000 fs | nsteps = 64 | pseudowork = -0.741 kT | heat = -29.356 kT | DeltaE = -30.097 timestep = 5.000 fs | nsteps = 128 | pseudowork = 3.434 kT | heat = -37.748 kT | DeltaE = -34.314 timestep = 5.000 fs | nsteps = 256 | pseudowork = 10.426 kT | heat = 3.493 kT | DeltaE = 13.919 timestep = 5.000 fs | nsteps = 512 | pseudowork = 17.163 kT | heat = -67.023 kT | DeltaE = -49.859 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 52.405 kT | heat = -9.806 kT | DeltaE = 42.599 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 95.585 kT | heat = -79.319 kT | DeltaE = 16.265 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 201.155 kT | heat = -188.813 kT | DeltaE = 12.345 20.466 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.321 kT | heat = 2.138 kT | DeltaE = 2.458 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.056 kT | heat = 32.321 kT | DeltaE = 35.376 timestep = 6.000 fs | nsteps = 4 | pseudowork = -3.254 kT | heat = 67.186 kT | DeltaE = 63.932 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.599 kT | heat = 39.100 kT | DeltaE = 42.698 timestep = 6.000 fs | nsteps = 16 | pseudowork = 1.220 kT | heat = 16.261 kT | DeltaE = 17.480 timestep = 6.000 fs | nsteps = 32 | pseudowork = 1.156 kT | heat = -56.607 kT | DeltaE = -55.451 timestep = 6.000 fs | nsteps = 64 | pseudowork = 16.073 kT | heat = 24.697 kT | DeltaE = 40.771 timestep = 6.000 fs | nsteps = 128 | pseudowork = 13.882 kT | heat = 31.567 kT | DeltaE = 45.450 timestep = 6.000 fs | nsteps = 256 | pseudowork = 38.189 kT | heat = -11.148 kT | DeltaE = 27.045 timestep = 6.000 fs | nsteps = 512 | pseudowork = 63.356 kT | heat = -21.133 kT | DeltaE = 42.226 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 135.037 kT | heat = -52.966 kT | DeltaE = 82.072 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 272.852 kT | heat = -268.766 kT | DeltaE = 4.082 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 525.786 kT | heat = -413.319 kT | DeltaE = 112.465 20.108 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.153 kT | heat = -29.126 kT | DeltaE = -20.974 timestep = 7.000 fs | nsteps = 2 | pseudowork = 3.693 kT | heat = 29.055 kT | DeltaE = 32.748 timestep = 7.000 fs | nsteps = 4 | pseudowork = 6.615 kT | heat = 14.919 kT | DeltaE = 21.534 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.482 kT | heat = 79.126 kT | DeltaE = 92.608 timestep = 7.000 fs | nsteps = 16 | pseudowork = 11.726 kT | heat = -32.724 kT | DeltaE = -20.998 timestep = 7.000 fs | nsteps = 32 | pseudowork = 23.910 kT | heat = 9.086 kT | DeltaE = 32.995 timestep = 7.000 fs | nsteps = 64 | pseudowork = 32.249 kT | heat = 6.747 kT | DeltaE = 38.996 timestep = 7.000 fs | nsteps = 128 | pseudowork = 64.703 kT | heat = -10.735 kT | DeltaE = 53.968 timestep = 7.000 fs | nsteps = 256 | pseudowork = 116.953 kT | heat = -23.481 kT | DeltaE = 93.472 timestep = 7.000 fs | nsteps = 512 | pseudowork = 202.387 kT | heat = -199.527 kT | DeltaE = 2.862 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 391.031 kT | heat = -307.172 kT | DeltaE = 83.861 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 717.107 kT | heat = -631.262 kT | DeltaE = 85.846 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1490.809 kT | heat = -1433.354 kT | DeltaE = 57.456 20.108 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 22.530 kT | heat = 22.321 kT | DeltaE = 44.850 timestep = 8.000 fs | nsteps = 2 | pseudowork = 13.555 kT | heat = 51.022 kT | DeltaE = 64.577 timestep = 8.000 fs | nsteps = 4 | pseudowork = 12.489 kT | heat = 33.769 kT | DeltaE = 46.259 timestep = 8.000 fs | nsteps = 8 | pseudowork = 29.637 kT | heat = 24.390 kT | DeltaE = 54.027 timestep = 8.000 fs | nsteps = 16 | pseudowork = 24.867 kT | heat = 43.411 kT | DeltaE = 68.278 timestep = 8.000 fs | nsteps = 32 | pseudowork = 51.920 kT | heat = 53.205 kT | DeltaE = 105.124 timestep = 8.000 fs | nsteps = 64 | pseudowork = 87.922 kT | heat = 41.028 kT | DeltaE = 128.950 timestep = 8.000 fs | nsteps = 128 | pseudowork = 150.506 kT | heat = -25.560 kT | DeltaE = 124.946 timestep = 8.000 fs | nsteps = 256 | pseudowork = 267.151 kT | heat = -132.250 kT | DeltaE = 134.899 timestep = 8.000 fs | nsteps = 512 | pseudowork = 511.977 kT | heat = -421.898 kT | DeltaE = 90.075 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1048.779 kT | heat = -957.126 kT | DeltaE = 91.649 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2081.300 kT | heat = -1893.120 kT | DeltaE = 188.175 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3889.871 kT | heat = -3773.100 kT | DeltaE = 116.754 20.467 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 41.570 kT | heat = 17.240 kT | DeltaE = 58.809 timestep = 9.000 fs | nsteps = 2 | pseudowork = 36.486 kT | heat = 45.243 kT | DeltaE = 81.728 timestep = 9.000 fs | nsteps = 4 | pseudowork = 46.908 kT | heat = 18.046 kT | DeltaE = 64.954 timestep = 9.000 fs | nsteps = 8 | pseudowork = 72.674 kT | heat = 74.334 kT | DeltaE = 147.008 timestep = 9.000 fs | nsteps = 16 | pseudowork = 96.205 kT | heat = -6.500 kT | DeltaE = 89.704 timestep = 9.000 fs | nsteps = 32 | pseudowork = 143.324 kT | heat = -56.451 kT | DeltaE = 86.873 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.023 s 243.103 s elapsed this iteration GHMC sample 125 / 1000 | accepted 9880 / 10000 (98.800 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = -8.590 kT | DeltaE = -8.597 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.018 kT | heat = -11.505 kT | DeltaE = -11.523 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.047 kT | heat = -42.251 kT | DeltaE = -42.299 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.126 kT | heat = -12.201 kT | DeltaE = -12.328 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.261 kT | heat = -44.862 kT | DeltaE = -45.124 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.147 kT | heat = -32.056 kT | DeltaE = -32.202 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.118 kT | heat = -58.425 kT | DeltaE = -58.306 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.790 kT | heat = -76.164 kT | DeltaE = -74.373 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.283 kT | heat = -81.333 kT | DeltaE = -79.048 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.508 kT | heat = -15.006 kT | DeltaE = -11.497 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 10.353 kT | heat = -88.353 kT | DeltaE = -78.001 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 13.930 kT | heat = -19.699 kT | DeltaE = -5.769 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 21.596 kT | heat = -45.470 kT | DeltaE = -23.873 20.568 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.035 kT | heat = -0.204 kT | DeltaE = -0.239 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.042 kT | heat = -10.039 kT | DeltaE = -10.081 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.123 kT | heat = -27.277 kT | DeltaE = -27.400 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.177 kT | heat = -14.928 kT | DeltaE = -15.106 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.177 kT | heat = -16.396 kT | DeltaE = -16.574 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.131 kT | heat = -26.693 kT | DeltaE = -26.563 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.327 kT | heat = 18.297 kT | DeltaE = 17.970 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.111 kT | heat = -30.149 kT | DeltaE = -30.261 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.141 kT | heat = 105.742 kT | DeltaE = 105.600 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.287 kT | heat = 27.612 kT | DeltaE = 27.326 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.597 kT | heat = 2.709 kT | DeltaE = 2.114 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.413 kT | heat = -62.507 kT | DeltaE = -61.089 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.118 kT | heat = 46.915 kT | DeltaE = 50.033 20.108 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.070 kT | heat = -38.364 kT | DeltaE = -38.434 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.085 kT | heat = -23.823 kT | DeltaE = -23.908 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.011 kT | heat = -24.078 kT | DeltaE = -24.067 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.036 kT | heat = -65.331 kT | DeltaE = -65.367 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.186 kT | heat = -69.637 kT | DeltaE = -69.824 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.125 kT | heat = -41.830 kT | DeltaE = -41.955 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.170 kT | heat = -45.775 kT | DeltaE = -45.946 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.051 kT | heat = -62.618 kT | DeltaE = -62.568 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.367 kT | heat = -19.860 kT | DeltaE = -21.228 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.565 kT | heat = -38.563 kT | DeltaE = -40.126 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.958 kT | heat = -90.609 kT | DeltaE = -91.565 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 3.507 kT | heat = -60.046 kT | DeltaE = -56.541 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 4.236 kT | heat = 28.508 kT | DeltaE = 32.742 20.126 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.140 kT | heat = 8.135 kT | DeltaE = 7.995 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.130 kT | heat = 21.067 kT | DeltaE = 20.938 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.151 kT | heat = -6.405 kT | DeltaE = -6.254 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.111 kT | heat = 12.893 kT | DeltaE = 12.783 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.088 kT | heat = 0.226 kT | DeltaE = 0.314 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.172 kT | heat = 21.421 kT | DeltaE = 21.594 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.009 kT | heat = -16.389 kT | DeltaE = -16.397 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.279 kT | heat = 9.562 kT | DeltaE = 9.843 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.014 kT | heat = 52.292 kT | DeltaE = 52.281 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.058 kT | heat = -59.510 kT | DeltaE = -60.564 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.410 kT | heat = 55.982 kT | DeltaE = 52.576 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.811 kT | heat = -3.590 kT | DeltaE = -8.395 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -7.439 kT | heat = 38.085 kT | DeltaE = 30.645 20.121 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.235 kT | heat = -10.781 kT | DeltaE = -11.016 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.234 kT | heat = -9.318 kT | DeltaE = -9.552 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.451 kT | heat = 14.139 kT | DeltaE = 14.589 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.871 kT | heat = -5.703 kT | DeltaE = -4.832 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.403 kT | heat = -21.025 kT | DeltaE = -20.623 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.305 kT | heat = -55.713 kT | DeltaE = -55.409 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.516 kT | heat = -10.987 kT | DeltaE = -11.504 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.202 kT | heat = -88.066 kT | DeltaE = -89.269 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.570 kT | heat = -59.276 kT | DeltaE = -59.847 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.513 kT | heat = -13.493 kT | DeltaE = -11.981 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.543 kT | heat = -21.874 kT | DeltaE = -22.417 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.549 kT | heat = 61.372 kT | DeltaE = 60.823 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -5.213 kT | heat = 68.473 kT | DeltaE = 63.267 20.121 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.137 kT | heat = 4.440 kT | DeltaE = 4.303 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.131 kT | heat = 9.189 kT | DeltaE = 9.321 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.540 kT | heat = -6.493 kT | DeltaE = -5.954 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.387 kT | heat = -50.596 kT | DeltaE = -50.210 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.507 kT | heat = 0.992 kT | DeltaE = 0.484 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.014 kT | heat = 23.459 kT | DeltaE = 24.473 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.810 kT | heat = -13.605 kT | DeltaE = -14.415 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.640 kT | heat = -41.300 kT | DeltaE = -41.940 timestep = 3.000 fs | nsteps = 256 | pseudowork = -2.693 kT | heat = -60.031 kT | DeltaE = -62.723 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.610 kT | heat = -10.670 kT | DeltaE = -11.282 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.613 kT | heat = 17.631 kT | DeltaE = 21.246 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 10.024 kT | heat = -35.290 kT | DeltaE = -25.266 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 16.641 kT | heat = 8.493 kT | DeltaE = 25.134 20.129 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.102 kT | heat = -20.075 kT | DeltaE = -20.178 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.887 kT | heat = -38.713 kT | DeltaE = -37.826 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.060 kT | heat = -56.836 kT | DeltaE = -56.896 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.172 kT | heat = -23.595 kT | DeltaE = -21.423 timestep = 4.000 fs | nsteps = 16 | pseudowork = 3.645 kT | heat = 4.044 kT | DeltaE = 7.689 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.191 kT | heat = -38.005 kT | DeltaE = -35.813 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.735 kT | heat = -19.261 kT | DeltaE = -14.527 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.861 kT | heat = -28.765 kT | DeltaE = -23.905 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.922 kT | heat = -105.850 kT | DeltaE = -102.929 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.151 kT | heat = -21.434 kT | DeltaE = -14.282 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.345 kT | heat = -71.731 kT | DeltaE = -59.386 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 38.432 kT | heat = 59.311 kT | DeltaE = 97.743 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 69.904 kT | heat = -68.607 kT | DeltaE = 1.291 20.195 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.405 kT | heat = -15.134 kT | DeltaE = -15.540 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.423 kT | heat = -5.665 kT | DeltaE = -3.243 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.038 kT | heat = 3.985 kT | DeltaE = 8.023 timestep = 5.000 fs | nsteps = 8 | pseudowork = 4.705 kT | heat = -1.061 kT | DeltaE = 3.643 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.723 kT | heat = -74.355 kT | DeltaE = -72.632 timestep = 5.000 fs | nsteps = 32 | pseudowork = 8.022 kT | heat = -39.514 kT | DeltaE = -31.492 timestep = 5.000 fs | nsteps = 64 | pseudowork = 11.284 kT | heat = 25.784 kT | DeltaE = 37.067 timestep = 5.000 fs | nsteps = 128 | pseudowork = 5.582 kT | heat = -77.830 kT | DeltaE = -72.249 timestep = 5.000 fs | nsteps = 256 | pseudowork = 9.678 kT | heat = -38.548 kT | DeltaE = -28.870 timestep = 5.000 fs | nsteps = 512 | pseudowork = 27.045 kT | heat = -47.553 kT | DeltaE = -20.509 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 54.494 kT | heat = -121.537 kT | DeltaE = -67.043 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 109.631 kT | heat = -167.340 kT | DeltaE = -57.707 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 182.942 kT | heat = -105.952 kT | DeltaE = 76.994 20.132 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.456 kT | heat = -17.278 kT | DeltaE = -14.822 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.453 kT | heat = -0.548 kT | DeltaE = 6.904 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.284 kT | heat = -17.252 kT | DeltaE = -12.968 timestep = 6.000 fs | nsteps = 8 | pseudowork = 13.738 kT | heat = -1.622 kT | DeltaE = 12.116 timestep = 6.000 fs | nsteps = 16 | pseudowork = 4.503 kT | heat = -56.017 kT | DeltaE = -51.514 timestep = 6.000 fs | nsteps = 32 | pseudowork = 16.652 kT | heat = 13.794 kT | DeltaE = 30.445 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.584 kT | heat = 25.265 kT | DeltaE = 42.848 timestep = 6.000 fs | nsteps = 128 | pseudowork = 19.170 kT | heat = -69.120 kT | DeltaE = -49.952 timestep = 6.000 fs | nsteps = 256 | pseudowork = 48.906 kT | heat = -5.111 kT | DeltaE = 43.794 timestep = 6.000 fs | nsteps = 512 | pseudowork = 87.926 kT | heat = -46.533 kT | DeltaE = 41.391 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 159.066 kT | heat = -83.287 kT | DeltaE = 75.773 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 305.350 kT | heat = -286.167 kT | DeltaE = 19.177 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 566.989 kT | heat = -520.127 kT | DeltaE = 46.856 20.124 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.259 kT | heat = -21.017 kT | DeltaE = -11.758 timestep = 7.000 fs | nsteps = 2 | pseudowork = 14.464 kT | heat = -26.793 kT | DeltaE = -12.328 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.339 kT | heat = -8.452 kT | DeltaE = -1.113 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.681 kT | heat = 53.781 kT | DeltaE = 67.462 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.320 kT | heat = 11.648 kT | DeltaE = 29.968 timestep = 7.000 fs | nsteps = 32 | pseudowork = 26.403 kT | heat = 34.150 kT | DeltaE = 60.552 timestep = 7.000 fs | nsteps = 64 | pseudowork = 39.064 kT | heat = 28.005 kT | DeltaE = 67.067 timestep = 7.000 fs | nsteps = 128 | pseudowork = 62.626 kT | heat = -14.009 kT | DeltaE = 48.615 timestep = 7.000 fs | nsteps = 256 | pseudowork = 101.047 kT | heat = -47.111 kT | DeltaE = 53.935 timestep = 7.000 fs | nsteps = 512 | pseudowork = 184.153 kT | heat = -49.102 kT | DeltaE = 135.051 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 395.847 kT | heat = -267.194 kT | DeltaE = 128.650 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 808.601 kT | heat = -850.845 kT | DeltaE = -42.247 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1572.606 kT | heat = -1484.704 kT | DeltaE = 87.902 21.100 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 24.294 kT | heat = -27.097 kT | DeltaE = -2.803 timestep = 8.000 fs | nsteps = 2 | pseudowork = 20.841 kT | heat = -48.098 kT | DeltaE = -27.257 timestep = 8.000 fs | nsteps = 4 | pseudowork = 35.285 kT | heat = 4.875 kT | DeltaE = 40.159 timestep = 8.000 fs | nsteps = 8 | pseudowork = 51.704 kT | heat = 56.027 kT | DeltaE = 107.731 timestep = 8.000 fs | nsteps = 16 | pseudowork = 49.489 kT | heat = 71.778 kT | DeltaE = 121.267 timestep = 8.000 fs | nsteps = 32 | pseudowork = 65.309 kT | heat = 79.950 kT | DeltaE = 145.259 timestep = 8.000 fs | nsteps = 64 | pseudowork = 94.270 kT | heat = 38.253 kT | DeltaE = 132.522 timestep = 8.000 fs | nsteps = 128 | pseudowork = 149.078 kT | heat = -72.092 kT | DeltaE = 76.985 timestep = 8.000 fs | nsteps = 256 | pseudowork = 276.625 kT | heat = -159.515 kT | DeltaE = 117.109 timestep = 8.000 fs | nsteps = 512 | pseudowork = 511.808 kT | heat = -412.928 kT | DeltaE = 98.879 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 980.762 kT | heat = -927.827 kT | DeltaE = 52.933 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2025.364 kT | heat = -1923.258 kT | DeltaE = 102.103 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4160.532 kT | heat = -4098.961 kT | DeltaE = 61.572 20.131 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 50.261 kT | heat = 31.158 kT | DeltaE = 81.419 timestep = 9.000 fs | nsteps = 2 | pseudowork = 46.928 kT | heat = 1.082 kT | DeltaE = 48.010 timestep = 9.000 fs | nsteps = 4 | pseudowork = 47.687 kT | heat = 32.320 kT | DeltaE = 80.006 timestep = 9.000 fs | nsteps = 8 | pseudowork = 63.868 kT | heat = 51.486 kT | DeltaE = 115.355 timestep = 9.000 fs | nsteps = 16 | pseudowork = 93.601 kT | heat = -18.950 kT | DeltaE = 74.650 timestep = 9.000 fs | nsteps = 32 | pseudowork = 143.995 kT | heat = -39.319 kT | DeltaE = 104.675 timestep = 9.000 fs | nsteps = 64 | pseudowork = 276.816 kT | heat = -73.340 kT | DeltaE = 203.473 timestep = 9.000 fs | nsteps = 128 | pseudowork = 476.088 kT | heat = -319.263 kT | DeltaE = 156.824 timestep = 9.000 fs | nsteps = 256 | pseudowork = 806.824 kT | heat = -659.565 kT | DeltaE = 147.258 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1551.672 kT | heat = -1392.178 kT | DeltaE = 159.494 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.059 s 243.157 s elapsed this iteration GHMC sample 126 / 1000 | accepted 9872 / 10000 (98.720 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.006 kT | heat = -14.390 kT | DeltaE = -14.395 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.021 kT | heat = -10.460 kT | DeltaE = -10.481 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.032 kT | heat = -1.145 kT | DeltaE = -1.178 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.082 kT | heat = 6.298 kT | DeltaE = 6.216 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.142 kT | heat = 51.019 kT | DeltaE = 50.876 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.087 kT | heat = 50.935 kT | DeltaE = 51.023 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.282 kT | heat = 35.839 kT | DeltaE = 36.122 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.210 kT | heat = -2.934 kT | DeltaE = -1.724 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.359 kT | heat = 52.443 kT | DeltaE = 54.803 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.058 kT | heat = -15.544 kT | DeltaE = -10.485 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.785 kT | heat = -51.459 kT | DeltaE = -46.677 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.828 kT | heat = -47.508 kT | DeltaE = -36.680 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 20.431 kT | heat = 44.074 kT | DeltaE = 64.506 20.537 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.005 kT | heat = -2.524 kT | DeltaE = -2.529 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.000 kT | heat = -7.415 kT | DeltaE = -7.415 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.006 kT | heat = -18.044 kT | DeltaE = -18.050 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.186 kT | heat = 1.971 kT | DeltaE = 2.157 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.618 kT | heat = 17.345 kT | DeltaE = 17.963 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.532 kT | heat = 45.218 kT | DeltaE = 45.750 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.302 kT | heat = 19.243 kT | DeltaE = 19.546 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.006 kT | heat = -4.963 kT | DeltaE = -4.955 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.311 kT | heat = -1.175 kT | DeltaE = 0.140 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.072 kT | heat = -53.534 kT | DeltaE = -51.459 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.259 kT | heat = 57.506 kT | DeltaE = 60.767 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.491 kT | heat = 57.618 kT | DeltaE = 63.113 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.813 kT | heat = 9.338 kT | DeltaE = 15.155 20.120 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.009 kT | heat = 5.599 kT | DeltaE = 5.608 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.020 kT | heat = 3.843 kT | DeltaE = 3.863 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.010 kT | heat = 14.593 kT | DeltaE = 14.583 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.048 kT | heat = 35.041 kT | DeltaE = 35.089 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.183 kT | heat = 3.208 kT | DeltaE = 3.391 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.083 kT | heat = -1.654 kT | DeltaE = -1.570 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.085 kT | heat = -50.063 kT | DeltaE = -49.978 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.824 kT | heat = 24.152 kT | DeltaE = 24.977 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.139 kT | heat = -130.656 kT | DeltaE = -129.517 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.228 kT | heat = -67.340 kT | DeltaE = -66.110 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.601 kT | heat = -12.912 kT | DeltaE = -11.309 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.348 kT | heat = -61.037 kT | DeltaE = -59.686 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -4.260 kT | heat = 56.928 kT | DeltaE = 52.683 20.126 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.001 kT | heat = 32.700 kT | DeltaE = 32.699 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.082 kT | heat = 33.244 kT | DeltaE = 33.326 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.198 kT | heat = 6.377 kT | DeltaE = 6.575 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.056 kT | heat = -17.556 kT | DeltaE = -17.501 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.186 kT | heat = -51.253 kT | DeltaE = -51.440 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.515 kT | heat = -78.931 kT | DeltaE = -79.447 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.156 kT | heat = 7.284 kT | DeltaE = 7.127 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.478 kT | heat = -6.727 kT | DeltaE = -7.204 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.984 kT | heat = -28.803 kT | DeltaE = -29.784 timestep = 2.000 fs | nsteps = 512 | pseudowork = 3.217 kT | heat = 40.914 kT | DeltaE = 44.135 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 2.520 kT | heat = -15.124 kT | DeltaE = -12.599 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.022 kT | heat = -52.243 kT | DeltaE = -52.261 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 0.535 kT | heat = -59.582 kT | DeltaE = -59.037 20.472 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.048 kT | heat = 7.915 kT | DeltaE = 7.964 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.135 kT | heat = 0.959 kT | DeltaE = 1.094 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.244 kT | heat = 0.549 kT | DeltaE = 0.793 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.551 kT | heat = 9.486 kT | DeltaE = 8.935 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.385 kT | heat = 30.111 kT | DeltaE = 30.497 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.196 kT | heat = -24.572 kT | DeltaE = -24.376 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.317 kT | heat = 36.037 kT | DeltaE = 36.355 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.188 kT | heat = 89.518 kT | DeltaE = 90.707 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.311 kT | heat = 10.495 kT | DeltaE = 11.809 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.428 kT | heat = -6.877 kT | DeltaE = -8.303 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -3.028 kT | heat = -55.019 kT | DeltaE = -58.044 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -6.832 kT | heat = -65.454 kT | DeltaE = -72.286 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -4.654 kT | heat = -45.679 kT | DeltaE = -50.338 20.100 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.392 kT | heat = -7.459 kT | DeltaE = -7.068 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.083 kT | heat = -2.562 kT | DeltaE = -1.478 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.219 kT | heat = 17.853 kT | DeltaE = 19.072 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.327 kT | heat = 14.542 kT | DeltaE = 14.869 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.899 kT | heat = 60.971 kT | DeltaE = 61.871 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.186 kT | heat = -31.001 kT | DeltaE = -29.816 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.551 kT | heat = 59.471 kT | DeltaE = 60.022 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.776 kT | heat = 15.943 kT | DeltaE = 15.165 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.239 kT | heat = 61.491 kT | DeltaE = 62.727 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.869 kT | heat = -32.106 kT | DeltaE = -31.238 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.170 kT | heat = 47.005 kT | DeltaE = 50.178 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.585 kT | heat = 1.875 kT | DeltaE = 3.458 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 4.628 kT | heat = 7.475 kT | DeltaE = 12.099 20.117 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.806 kT | heat = -6.058 kT | DeltaE = -5.252 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.392 kT | heat = 11.516 kT | DeltaE = 12.908 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.734 kT | heat = 39.918 kT | DeltaE = 41.652 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.405 kT | heat = -36.097 kT | DeltaE = -35.692 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.543 kT | heat = 29.530 kT | DeltaE = 28.988 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.004 kT | heat = 24.789 kT | DeltaE = 24.786 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.784 kT | heat = 5.138 kT | DeltaE = 7.922 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.225 kT | heat = -23.483 kT | DeltaE = -21.258 timestep = 4.000 fs | nsteps = 256 | pseudowork = 8.596 kT | heat = -17.064 kT | DeltaE = -8.467 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.338 kT | heat = -97.702 kT | DeltaE = -88.361 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 24.914 kT | heat = -112.278 kT | DeltaE = -87.363 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 38.570 kT | heat = -35.989 kT | DeltaE = 2.578 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 62.302 kT | heat = 2.835 kT | DeltaE = 65.131 20.464 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.040 kT | heat = 3.183 kT | DeltaE = 5.224 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.752 kT | heat = -4.459 kT | DeltaE = -0.707 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.304 kT | heat = 3.448 kT | DeltaE = 5.752 timestep = 5.000 fs | nsteps = 8 | pseudowork = 8.053 kT | heat = 37.313 kT | DeltaE = 45.367 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.922 kT | heat = 35.551 kT | DeltaE = 40.473 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.157 kT | heat = 4.793 kT | DeltaE = 8.950 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.376 kT | heat = -12.962 kT | DeltaE = -4.586 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.983 kT | heat = 13.579 kT | DeltaE = 21.560 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.859 kT | heat = 21.705 kT | DeltaE = 35.564 timestep = 5.000 fs | nsteps = 512 | pseudowork = 25.479 kT | heat = -33.690 kT | DeltaE = -8.213 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 53.627 kT | heat = -117.172 kT | DeltaE = -63.546 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 108.669 kT | heat = -76.196 kT | DeltaE = 32.475 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 214.154 kT | heat = -175.925 kT | DeltaE = 38.231 20.125 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.656 kT | heat = 17.832 kT | DeltaE = 23.488 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.837 kT | heat = 10.014 kT | DeltaE = 13.851 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.347 kT | heat = 6.870 kT | DeltaE = 11.217 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.041 kT | heat = 95.916 kT | DeltaE = 105.957 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.367 kT | heat = 38.860 kT | DeltaE = 45.227 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.382 kT | heat = 44.998 kT | DeltaE = 58.380 timestep = 6.000 fs | nsteps = 64 | pseudowork = 21.835 kT | heat = 61.346 kT | DeltaE = 83.182 timestep = 6.000 fs | nsteps = 128 | pseudowork = 25.550 kT | heat = 19.771 kT | DeltaE = 45.322 timestep = 6.000 fs | nsteps = 256 | pseudowork = 44.765 kT | heat = 3.426 kT | DeltaE = 48.191 timestep = 6.000 fs | nsteps = 512 | pseudowork = 79.776 kT | heat = -153.507 kT | DeltaE = -73.732 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 151.836 kT | heat = -117.017 kT | DeltaE = 34.818 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 301.503 kT | heat = -285.609 kT | DeltaE = 15.894 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 593.771 kT | heat = -453.717 kT | DeltaE = 140.054 20.109 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.824 kT | heat = 28.499 kT | DeltaE = 38.324 timestep = 7.000 fs | nsteps = 2 | pseudowork = 15.256 kT | heat = 44.331 kT | DeltaE = 59.587 timestep = 7.000 fs | nsteps = 4 | pseudowork = 18.476 kT | heat = 114.230 kT | DeltaE = 132.707 timestep = 7.000 fs | nsteps = 8 | pseudowork = 24.198 kT | heat = 104.303 kT | DeltaE = 128.501 timestep = 7.000 fs | nsteps = 16 | pseudowork = 24.672 kT | heat = 104.889 kT | DeltaE = 129.562 timestep = 7.000 fs | nsteps = 32 | pseudowork = 33.703 kT | heat = 13.338 kT | DeltaE = 47.042 timestep = 7.000 fs | nsteps = 64 | pseudowork = 45.386 kT | heat = -20.018 kT | DeltaE = 25.370 timestep = 7.000 fs | nsteps = 128 | pseudowork = 65.641 kT | heat = -40.014 kT | DeltaE = 25.629 timestep = 7.000 fs | nsteps = 256 | pseudowork = 110.020 kT | heat = -122.196 kT | DeltaE = -12.174 timestep = 7.000 fs | nsteps = 512 | pseudowork = 214.449 kT | heat = -142.770 kT | DeltaE = 71.681 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 383.109 kT | heat = -302.786 kT | DeltaE = 80.324 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 749.102 kT | heat = -687.873 kT | DeltaE = 61.227 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1486.973 kT | heat = -1427.000 kT | DeltaE = 59.978 20.462 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.923 kT | heat = 17.513 kT | DeltaE = 34.436 timestep = 8.000 fs | nsteps = 2 | pseudowork = 13.921 kT | heat = 11.233 kT | DeltaE = 25.154 timestep = 8.000 fs | nsteps = 4 | pseudowork = 6.547 kT | heat = 9.160 kT | DeltaE = 15.707 timestep = 8.000 fs | nsteps = 8 | pseudowork = 28.785 kT | heat = 34.919 kT | DeltaE = 63.704 timestep = 8.000 fs | nsteps = 16 | pseudowork = 36.511 kT | heat = 150.032 kT | DeltaE = 186.543 timestep = 8.000 fs | nsteps = 32 | pseudowork = 44.193 kT | heat = 41.297 kT | DeltaE = 85.489 timestep = 8.000 fs | nsteps = 64 | pseudowork = 80.857 kT | heat = 43.111 kT | DeltaE = 123.968 timestep = 8.000 fs | nsteps = 128 | pseudowork = 141.554 kT | heat = -84.926 kT | DeltaE = 56.629 timestep = 8.000 fs | nsteps = 256 | pseudowork = 285.936 kT | heat = -203.186 kT | DeltaE = 82.751 timestep = 8.000 fs | nsteps = 512 | pseudowork = 525.748 kT | heat = -458.260 kT | DeltaE = 67.491 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1035.487 kT | heat = -994.697 kT | DeltaE = 40.793 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2106.878 kT | heat = -2033.621 kT | DeltaE = 73.257 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4204.990 kT | heat = -4104.818 kT | DeltaE = 100.168 20.108 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 32.280 kT | heat = -2.633 kT | DeltaE = 29.647 timestep = 9.000 fs | nsteps = 2 | pseudowork = 38.362 kT | heat = 68.134 kT | DeltaE = 106.496 timestep = 9.000 fs | nsteps = 4 | pseudowork = 55.470 kT | heat = 62.928 kT | DeltaE = 118.398 timestep = 9.000 fs | nsteps = 8 | pseudowork = 55.238 kT | heat = 2.702 kT | DeltaE = 57.940 timestep = 9.000 fs | nsteps = 16 | pseudowork = 134.128 kT | heat = 60.497 kT | DeltaE = 194.625 timestep = 9.000 fs | nsteps = 32 | pseudowork = 176.319 kT | heat = -28.696 kT | DeltaE = 147.622 timestep = 9.000 fs | nsteps = 64 | pseudowork = 286.796 kT | heat = -125.938 kT | DeltaE = 160.857 timestep = 9.000 fs | nsteps = 128 | pseudowork = 439.964 kT | heat = -287.455 kT | DeltaE = 152.509 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.065 s 243.512 s elapsed this iteration GHMC sample 127 / 1000 | accepted 9896 / 10000 (98.960 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.010 kT | heat = -5.908 kT | DeltaE = -5.898 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.007 kT | heat = 0.345 kT | DeltaE = 0.352 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.002 kT | heat = -0.845 kT | DeltaE = -0.843 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.010 kT | heat = -3.577 kT | DeltaE = -3.587 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.165 kT | heat = 62.887 kT | DeltaE = 63.053 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.434 kT | heat = 77.729 kT | DeltaE = 78.164 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.048 kT | heat = 52.205 kT | DeltaE = 53.253 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.132 kT | heat = -0.594 kT | DeltaE = 0.537 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.395 kT | heat = -13.483 kT | DeltaE = -13.087 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.183 kT | heat = 52.011 kT | DeltaE = 55.198 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.255 kT | heat = -31.948 kT | DeltaE = -23.691 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 13.227 kT | heat = -35.556 kT | DeltaE = -22.325 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 21.773 kT | heat = -18.645 kT | DeltaE = 3.134 20.461 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.012 kT | heat = 7.408 kT | DeltaE = 7.421 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.046 kT | heat = 14.781 kT | DeltaE = 14.827 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.053 kT | heat = 11.982 kT | DeltaE = 12.035 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.071 kT | heat = 6.425 kT | DeltaE = 6.496 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.098 kT | heat = 9.341 kT | DeltaE = 9.243 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.100 kT | heat = 3.114 kT | DeltaE = 3.014 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.121 kT | heat = -4.771 kT | DeltaE = -4.893 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.631 kT | heat = 0.838 kT | DeltaE = 0.207 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.695 kT | heat = 7.100 kT | DeltaE = 6.403 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.381 kT | heat = 16.438 kT | DeltaE = 16.057 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.481 kT | heat = 6.316 kT | DeltaE = 7.798 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 6.256 kT | heat = 46.701 kT | DeltaE = 52.952 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 9.588 kT | heat = 93.735 kT | DeltaE = 103.321 20.173 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.009 kT | heat = 3.381 kT | DeltaE = 3.371 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.008 kT | heat = 8.432 kT | DeltaE = 8.424 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.076 kT | heat = -2.943 kT | DeltaE = -3.020 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.303 kT | heat = 8.294 kT | DeltaE = 7.992 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.017 kT | heat = 17.757 kT | DeltaE = 17.774 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.154 kT | heat = 22.125 kT | DeltaE = 22.279 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.123 kT | heat = 3.915 kT | DeltaE = 3.793 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.056 kT | heat = 36.169 kT | DeltaE = 36.116 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.146 kT | heat = -23.576 kT | DeltaE = -23.427 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.710 kT | heat = 50.067 kT | DeltaE = 49.360 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -3.178 kT | heat = 11.024 kT | DeltaE = 7.852 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.478 kT | heat = 49.033 kT | DeltaE = 45.562 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -9.595 kT | heat = 26.619 kT | DeltaE = 17.040 20.108 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.013 kT | heat = 1.002 kT | DeltaE = 1.015 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.056 kT | heat = 1.959 kT | DeltaE = 2.015 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.005 kT | heat = -16.256 kT | DeltaE = -16.250 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.148 kT | heat = 13.034 kT | DeltaE = 13.182 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.124 kT | heat = 6.684 kT | DeltaE = 6.560 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.601 kT | heat = -14.715 kT | DeltaE = -15.316 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.419 kT | heat = 39.247 kT | DeltaE = 38.830 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.378 kT | heat = -40.004 kT | DeltaE = -41.380 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.306 kT | heat = 10.989 kT | DeltaE = 9.683 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.671 kT | heat = 28.546 kT | DeltaE = 27.871 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.266 kT | heat = 41.781 kT | DeltaE = 39.515 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.589 kT | heat = 43.699 kT | DeltaE = 39.107 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -6.431 kT | heat = 1.813 kT | DeltaE = -4.625 20.475 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.026 kT | heat = 21.377 kT | DeltaE = 21.403 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.039 kT | heat = 11.537 kT | DeltaE = 11.577 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.349 kT | heat = 32.032 kT | DeltaE = 32.382 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.560 kT | heat = 11.234 kT | DeltaE = 11.794 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.671 kT | heat = -8.207 kT | DeltaE = -7.536 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.585 kT | heat = 7.868 kT | DeltaE = 8.454 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.386 kT | heat = 37.572 kT | DeltaE = 37.959 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.360 kT | heat = 105.452 kT | DeltaE = 106.812 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.463 kT | heat = 2.120 kT | DeltaE = 2.584 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.550 kT | heat = 44.923 kT | DeltaE = 45.474 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.442 kT | heat = -27.792 kT | DeltaE = -28.235 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -4.089 kT | heat = 148.269 kT | DeltaE = 144.185 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -7.975 kT | heat = 34.129 kT | DeltaE = 26.153 20.137 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.256 kT | heat = -17.047 kT | DeltaE = -16.791 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.272 kT | heat = -10.440 kT | DeltaE = -10.168 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.541 kT | heat = 4.143 kT | DeltaE = 4.683 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.756 kT | heat = -18.492 kT | DeltaE = -17.736 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.877 kT | heat = 25.242 kT | DeltaE = 27.119 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.071 kT | heat = 2.416 kT | DeltaE = 3.487 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.729 kT | heat = 1.658 kT | DeltaE = 2.387 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.091 kT | heat = 43.425 kT | DeltaE = 43.334 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.457 kT | heat = 24.013 kT | DeltaE = 24.470 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.422 kT | heat = 11.362 kT | DeltaE = 9.939 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -2.772 kT | heat = 46.830 kT | DeltaE = 44.059 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -0.718 kT | heat = 85.805 kT | DeltaE = 85.084 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 7.231 kT | heat = -22.114 kT | DeltaE = -14.880 20.102 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.448 kT | heat = 5.024 kT | DeltaE = 5.472 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.673 kT | heat = -0.133 kT | DeltaE = 0.541 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.066 kT | heat = -15.630 kT | DeltaE = -12.564 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.442 kT | heat = -1.282 kT | DeltaE = 0.160 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.041 kT | heat = 70.518 kT | DeltaE = 72.558 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.103 kT | heat = 41.210 kT | DeltaE = 42.312 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.323 kT | heat = 11.081 kT | DeltaE = 15.405 timestep = 4.000 fs | nsteps = 128 | pseudowork = 6.324 kT | heat = 55.857 kT | DeltaE = 62.180 timestep = 4.000 fs | nsteps = 256 | pseudowork = 8.914 kT | heat = 100.084 kT | DeltaE = 108.996 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.124 kT | heat = 25.670 kT | DeltaE = 33.792 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.908 kT | heat = -40.907 kT | DeltaE = -30.001 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 16.610 kT | heat = -29.726 kT | DeltaE = -13.116 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 36.505 kT | heat = 8.820 kT | DeltaE = 45.323 20.474 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.821 kT | heat = -25.731 kT | DeltaE = -24.909 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.230 kT | heat = -15.146 kT | DeltaE = -13.915 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.042 kT | heat = 34.411 kT | DeltaE = 38.453 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.835 kT | heat = 54.838 kT | DeltaE = 58.674 timestep = 5.000 fs | nsteps = 16 | pseudowork = 8.699 kT | heat = 65.734 kT | DeltaE = 74.433 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.041 kT | heat = 4.531 kT | DeltaE = 8.572 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.591 kT | heat = 53.183 kT | DeltaE = 61.774 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.748 kT | heat = -25.206 kT | DeltaE = -13.458 timestep = 5.000 fs | nsteps = 256 | pseudowork = 17.401 kT | heat = 5.968 kT | DeltaE = 23.369 timestep = 5.000 fs | nsteps = 512 | pseudowork = 39.817 kT | heat = -93.416 kT | DeltaE = -53.600 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 67.365 kT | heat = -37.046 kT | DeltaE = 30.320 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 111.490 kT | heat = -73.379 kT | DeltaE = 38.110 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 200.212 kT | heat = -97.087 kT | DeltaE = 103.129 20.150 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.129 kT | heat = 3.205 kT | DeltaE = 7.334 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.365 kT | heat = 31.622 kT | DeltaE = 34.987 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.843 kT | heat = 34.269 kT | DeltaE = 42.113 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.694 kT | heat = 11.458 kT | DeltaE = 19.153 timestep = 6.000 fs | nsteps = 16 | pseudowork = 11.501 kT | heat = 4.354 kT | DeltaE = 15.855 timestep = 6.000 fs | nsteps = 32 | pseudowork = 14.875 kT | heat = 72.673 kT | DeltaE = 87.549 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.463 kT | heat = 15.354 kT | DeltaE = 29.818 timestep = 6.000 fs | nsteps = 128 | pseudowork = 13.408 kT | heat = 51.374 kT | DeltaE = 64.783 timestep = 6.000 fs | nsteps = 256 | pseudowork = 32.003 kT | heat = 35.038 kT | DeltaE = 67.042 timestep = 6.000 fs | nsteps = 512 | pseudowork = 73.152 kT | heat = -72.795 kT | DeltaE = 0.359 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 141.513 kT | heat = -61.292 kT | DeltaE = 80.223 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 297.208 kT | heat = -219.524 kT | DeltaE = 77.693 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 553.991 kT | heat = -517.271 kT | DeltaE = 36.727 20.112 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.112 kT | heat = 11.624 kT | DeltaE = 17.737 timestep = 7.000 fs | nsteps = 2 | pseudowork = 11.551 kT | heat = 47.601 kT | DeltaE = 59.152 timestep = 7.000 fs | nsteps = 4 | pseudowork = 16.807 kT | heat = 75.223 kT | DeltaE = 92.030 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.352 kT | heat = 18.319 kT | DeltaE = 33.671 timestep = 7.000 fs | nsteps = 16 | pseudowork = 21.343 kT | heat = 72.078 kT | DeltaE = 93.422 timestep = 7.000 fs | nsteps = 32 | pseudowork = 24.143 kT | heat = -24.583 kT | DeltaE = -0.440 timestep = 7.000 fs | nsteps = 64 | pseudowork = 43.338 kT | heat = 42.910 kT | DeltaE = 86.248 timestep = 7.000 fs | nsteps = 128 | pseudowork = 58.017 kT | heat = 21.443 kT | DeltaE = 79.461 timestep = 7.000 fs | nsteps = 256 | pseudowork = 110.226 kT | heat = 34.848 kT | DeltaE = 145.075 timestep = 7.000 fs | nsteps = 512 | pseudowork = 220.170 kT | heat = -148.184 kT | DeltaE = 71.985 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 452.332 kT | heat = -373.031 kT | DeltaE = 79.299 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 813.151 kT | heat = -741.801 kT | DeltaE = 71.354 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1542.999 kT | heat = -1483.689 kT | DeltaE = 59.313 20.463 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 13.793 kT | heat = -40.834 kT | DeltaE = -27.041 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.231 kT | heat = -18.331 kT | DeltaE = -2.100 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.470 kT | heat = 17.601 kT | DeltaE = 41.071 timestep = 8.000 fs | nsteps = 8 | pseudowork = 32.123 kT | heat = 14.287 kT | DeltaE = 46.411 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.217 kT | heat = 59.011 kT | DeltaE = 97.229 timestep = 8.000 fs | nsteps = 32 | pseudowork = 58.280 kT | heat = 109.048 kT | DeltaE = 167.328 timestep = 8.000 fs | nsteps = 64 | pseudowork = 95.778 kT | heat = 36.649 kT | DeltaE = 132.428 timestep = 8.000 fs | nsteps = 128 | pseudowork = 145.549 kT | heat = -52.790 kT | DeltaE = 92.758 timestep = 8.000 fs | nsteps = 256 | pseudowork = 273.739 kT | heat = -77.922 kT | DeltaE = 195.818 timestep = 8.000 fs | nsteps = 512 | pseudowork = 540.218 kT | heat = -402.616 kT | DeltaE = 137.604 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 986.407 kT | heat = -903.971 kT | DeltaE = 82.437 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2025.437 kT | heat = -1864.954 kT | DeltaE = 160.481 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4143.625 kT | heat = -3970.489 kT | DeltaE = 173.147 20.139 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 24.493 kT | heat = -23.191 kT | DeltaE = 1.302 timestep = 9.000 fs | nsteps = 2 | pseudowork = 21.393 kT | heat = -7.171 kT | DeltaE = 14.222 timestep = 9.000 fs | nsteps = 4 | pseudowork = 42.349 kT | heat = 64.170 kT | DeltaE = 106.519 timestep = 9.000 fs | nsteps = 8 | pseudowork = 59.688 kT | heat = 38.149 kT | DeltaE = 97.837 timestep = 9.000 fs | nsteps = 16 | pseudowork = 92.176 kT | heat = 51.118 kT | DeltaE = 143.294 timestep = 9.000 fs | nsteps = 32 | pseudowork = 138.758 kT | heat = -24.049 kT | DeltaE = 114.710 timestep = 9.000 fs | nsteps = 64 | pseudowork = 283.274 kT | heat = -126.963 kT | DeltaE = 156.312 timestep = 9.000 fs | nsteps = 128 | pseudowork = 456.201 kT | heat = -333.693 kT | DeltaE = 122.508 timestep = 9.000 fs | nsteps = 256 | pseudowork = 835.205 kT | heat = -694.018 kT | DeltaE = 141.188 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.039 s 243.538 s elapsed this iteration GHMC sample 128 / 1000 | accepted 9888 / 10000 (98.880 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = -8.840 kT | DeltaE = -8.846 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.023 kT | heat = -13.068 kT | DeltaE = -13.091 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.058 kT | heat = 4.457 kT | DeltaE = 4.400 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.120 kT | heat = 0.266 kT | DeltaE = 0.145 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.227 kT | heat = -30.035 kT | DeltaE = -30.262 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.306 kT | heat = -2.579 kT | DeltaE = -2.884 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.392 kT | heat = -9.677 kT | DeltaE = -8.285 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.862 kT | heat = -21.246 kT | DeltaE = -19.383 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.887 kT | heat = -1.304 kT | DeltaE = 0.583 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.060 kT | heat = -104.398 kT | DeltaE = -101.338 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.879 kT | heat = -25.708 kT | DeltaE = -19.830 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 8.579 kT | heat = -29.843 kT | DeltaE = -21.264 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 18.020 kT | heat = -13.154 kT | DeltaE = 4.864 20.098 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.000 kT | heat = 2.893 kT | DeltaE = 2.893 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.016 kT | heat = 13.871 kT | DeltaE = 13.855 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.036 kT | heat = 17.731 kT | DeltaE = 17.695 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.036 kT | heat = -12.547 kT | DeltaE = -12.584 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.041 kT | heat = -16.123 kT | DeltaE = -16.164 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.332 kT | heat = -31.106 kT | DeltaE = -30.773 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.876 kT | heat = -43.071 kT | DeltaE = -42.195 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.067 kT | heat = 14.683 kT | DeltaE = 15.750 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.682 kT | heat = -26.167 kT | DeltaE = -24.485 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.688 kT | heat = -43.976 kT | DeltaE = -41.291 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.539 kT | heat = -23.837 kT | DeltaE = -21.304 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.411 kT | heat = 95.278 kT | DeltaE = 95.683 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.043 kT | heat = -3.967 kT | DeltaE = -2.926 20.103 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.064 kT | heat = -10.227 kT | DeltaE = -10.291 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.097 kT | heat = 11.355 kT | DeltaE = 11.258 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.012 kT | heat = 24.241 kT | DeltaE = 24.229 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.098 kT | heat = 50.605 kT | DeltaE = 50.703 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.297 kT | heat = 12.365 kT | DeltaE = 12.662 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.053 kT | heat = 36.973 kT | DeltaE = 37.026 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.042 kT | heat = -0.091 kT | DeltaE = -0.132 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.232 kT | heat = -4.696 kT | DeltaE = -4.927 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.641 kT | heat = -60.093 kT | DeltaE = -60.733 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.438 kT | heat = -23.371 kT | DeltaE = -23.808 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.083 kT | heat = 64.199 kT | DeltaE = 64.282 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.800 kT | heat = 51.470 kT | DeltaE = 52.269 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.215 kT | heat = 40.479 kT | DeltaE = 37.260 20.470 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.108 kT | heat = 28.686 kT | DeltaE = 28.578 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.213 kT | heat = 18.050 kT | DeltaE = 17.837 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.263 kT | heat = 16.808 kT | DeltaE = 16.545 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.089 kT | heat = -36.266 kT | DeltaE = -36.356 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.207 kT | heat = 43.677 kT | DeltaE = 43.469 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.095 kT | heat = -40.875 kT | DeltaE = -40.969 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.274 kT | heat = -31.786 kT | DeltaE = -32.060 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.007 kT | heat = -19.384 kT | DeltaE = -19.377 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.444 kT | heat = 47.741 kT | DeltaE = 47.297 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.823 kT | heat = -43.553 kT | DeltaE = -44.376 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.796 kT | heat = -3.015 kT | DeltaE = -5.811 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.124 kT | heat = -122.801 kT | DeltaE = -125.920 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.858 kT | heat = -25.327 kT | DeltaE = -26.178 20.114 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.179 kT | heat = -0.465 kT | DeltaE = -0.644 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.316 kT | heat = 12.363 kT | DeltaE = 12.047 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.086 kT | heat = -4.329 kT | DeltaE = -4.243 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.004 kT | heat = 20.562 kT | DeltaE = 20.566 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.539 kT | heat = -52.774 kT | DeltaE = -53.314 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.028 kT | heat = 23.438 kT | DeltaE = 23.466 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.512 kT | heat = -10.034 kT | DeltaE = -10.546 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.050 kT | heat = -9.007 kT | DeltaE = -9.056 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.093 kT | heat = 5.688 kT | DeltaE = 4.597 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.001 kT | heat = -64.768 kT | DeltaE = -64.769 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.831 kT | heat = 20.475 kT | DeltaE = 22.307 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.224 kT | heat = 20.734 kT | DeltaE = 21.957 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.287 kT | heat = 41.055 kT | DeltaE = 41.338 20.108 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.308 kT | heat = 6.849 kT | DeltaE = 6.541 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.191 kT | heat = 0.447 kT | DeltaE = 0.256 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.266 kT | heat = 7.403 kT | DeltaE = 7.669 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.509 kT | heat = 33.373 kT | DeltaE = 33.882 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.981 kT | heat = -57.239 kT | DeltaE = -58.221 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.347 kT | heat = -2.452 kT | DeltaE = -2.801 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.628 kT | heat = -72.368 kT | DeltaE = -72.998 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.357 kT | heat = -29.056 kT | DeltaE = -28.700 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.572 kT | heat = 2.184 kT | DeltaE = 1.611 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.012 kT | heat = -5.971 kT | DeltaE = -5.981 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -4.378 kT | heat = 7.561 kT | DeltaE = 3.183 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -4.975 kT | heat = 73.669 kT | DeltaE = 68.693 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -2.741 kT | heat = 8.791 kT | DeltaE = 6.048 20.556 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.701 kT | heat = 13.536 kT | DeltaE = 12.835 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.321 kT | heat = 1.714 kT | DeltaE = 2.037 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.127 kT | heat = 6.444 kT | DeltaE = 7.572 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.883 kT | heat = 15.351 kT | DeltaE = 16.234 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.360 kT | heat = 1.058 kT | DeltaE = 0.699 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.326 kT | heat = 14.866 kT | DeltaE = 16.192 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.446 kT | heat = 98.790 kT | DeltaE = 100.236 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.656 kT | heat = 90.312 kT | DeltaE = 90.967 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.116 kT | heat = 15.048 kT | DeltaE = 16.164 timestep = 4.000 fs | nsteps = 512 | pseudowork = 7.022 kT | heat = 0.548 kT | DeltaE = 7.569 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.350 kT | heat = -20.154 kT | DeltaE = -7.807 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 22.370 kT | heat = -27.035 kT | DeltaE = -4.669 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 29.079 kT | heat = 20.698 kT | DeltaE = 49.777 20.108 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.691 kT | heat = 11.654 kT | DeltaE = 10.963 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.213 kT | heat = 14.437 kT | DeltaE = 14.224 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.282 kT | heat = -0.148 kT | DeltaE = -0.430 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.682 kT | heat = 48.757 kT | DeltaE = 50.439 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.900 kT | heat = 28.888 kT | DeltaE = 32.788 timestep = 5.000 fs | nsteps = 32 | pseudowork = 1.266 kT | heat = -9.374 kT | DeltaE = -8.109 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.894 kT | heat = 5.655 kT | DeltaE = 14.549 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.026 kT | heat = 42.051 kT | DeltaE = 53.078 timestep = 5.000 fs | nsteps = 256 | pseudowork = 23.612 kT | heat = 9.270 kT | DeltaE = 32.884 timestep = 5.000 fs | nsteps = 512 | pseudowork = 34.497 kT | heat = -40.368 kT | DeltaE = -5.867 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 55.415 kT | heat = -27.302 kT | DeltaE = 28.118 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 88.019 kT | heat = -32.584 kT | DeltaE = 55.440 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 180.032 kT | heat = -118.519 kT | DeltaE = 61.514 20.116 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.475 kT | heat = 15.271 kT | DeltaE = 15.745 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.469 kT | heat = 4.341 kT | DeltaE = 6.810 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.379 kT | heat = -8.085 kT | DeltaE = -4.705 timestep = 6.000 fs | nsteps = 8 | pseudowork = 2.217 kT | heat = -0.778 kT | DeltaE = 1.439 timestep = 6.000 fs | nsteps = 16 | pseudowork = 3.716 kT | heat = -22.802 kT | DeltaE = -19.087 timestep = 6.000 fs | nsteps = 32 | pseudowork = 8.065 kT | heat = -1.513 kT | DeltaE = 6.552 timestep = 6.000 fs | nsteps = 64 | pseudowork = 9.785 kT | heat = -12.228 kT | DeltaE = -2.443 timestep = 6.000 fs | nsteps = 128 | pseudowork = 18.289 kT | heat = 11.862 kT | DeltaE = 30.150 timestep = 6.000 fs | nsteps = 256 | pseudowork = 42.508 kT | heat = 130.022 kT | DeltaE = 172.531 timestep = 6.000 fs | nsteps = 512 | pseudowork = 79.549 kT | heat = -0.677 kT | DeltaE = 78.874 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 150.908 kT | heat = -26.327 kT | DeltaE = 124.585 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 276.502 kT | heat = -230.405 kT | DeltaE = 46.093 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 542.329 kT | heat = -496.508 kT | DeltaE = 45.820 20.401 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 0.860 kT | heat = 8.948 kT | DeltaE = 9.808 timestep = 7.000 fs | nsteps = 2 | pseudowork = 9.953 kT | heat = 34.128 kT | DeltaE = 44.082 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.607 kT | heat = 43.774 kT | DeltaE = 51.382 timestep = 7.000 fs | nsteps = 8 | pseudowork = 7.929 kT | heat = 17.155 kT | DeltaE = 25.084 timestep = 7.000 fs | nsteps = 16 | pseudowork = 26.594 kT | heat = 51.511 kT | DeltaE = 78.105 timestep = 7.000 fs | nsteps = 32 | pseudowork = 26.365 kT | heat = 38.274 kT | DeltaE = 64.639 timestep = 7.000 fs | nsteps = 64 | pseudowork = 33.037 kT | heat = -6.501 kT | DeltaE = 26.536 timestep = 7.000 fs | nsteps = 128 | pseudowork = 56.333 kT | heat = 81.346 kT | DeltaE = 137.677 timestep = 7.000 fs | nsteps = 256 | pseudowork = 99.881 kT | heat = 9.219 kT | DeltaE = 109.100 timestep = 7.000 fs | nsteps = 512 | pseudowork = 199.487 kT | heat = -50.706 kT | DeltaE = 148.781 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 353.867 kT | heat = -286.993 kT | DeltaE = 66.875 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 774.904 kT | heat = -754.716 kT | DeltaE = 20.184 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1559.975 kT | heat = -1394.296 kT | DeltaE = 165.677 20.109 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 8.001 kT | heat = -37.169 kT | DeltaE = -29.168 timestep = 8.000 fs | nsteps = 2 | pseudowork = 3.565 kT | heat = -22.272 kT | DeltaE = -18.707 timestep = 8.000 fs | nsteps = 4 | pseudowork = 17.933 kT | heat = 56.432 kT | DeltaE = 74.365 timestep = 8.000 fs | nsteps = 8 | pseudowork = 33.726 kT | heat = 38.389 kT | DeltaE = 72.115 timestep = 8.000 fs | nsteps = 16 | pseudowork = 42.518 kT | heat = 13.198 kT | DeltaE = 55.715 timestep = 8.000 fs | nsteps = 32 | pseudowork = 64.373 kT | heat = 38.910 kT | DeltaE = 103.282 timestep = 8.000 fs | nsteps = 64 | pseudowork = 125.256 kT | heat = -2.788 kT | DeltaE = 122.467 timestep = 8.000 fs | nsteps = 128 | pseudowork = 187.821 kT | heat = -125.384 kT | DeltaE = 62.435 timestep = 8.000 fs | nsteps = 256 | pseudowork = 298.928 kT | heat = -191.255 kT | DeltaE = 107.670 timestep = 8.000 fs | nsteps = 512 | pseudowork = 570.247 kT | heat = -423.513 kT | DeltaE = 146.732 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1089.668 kT | heat = -1030.552 kT | DeltaE = 59.110 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2107.251 kT | heat = -1988.918 kT | DeltaE = 118.321 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4261.641 kT | heat = -4029.516 kT | DeltaE = 232.117 20.101 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 46.428 kT | heat = 41.287 kT | DeltaE = 87.715 timestep = 9.000 fs | nsteps = 2 | pseudowork = 43.813 kT | heat = 58.406 kT | DeltaE = 102.219 timestep = 9.000 fs | nsteps = 4 | pseudowork = 49.437 kT | heat = 25.192 kT | DeltaE = 74.629 timestep = 9.000 fs | nsteps = 8 | pseudowork = 79.944 kT | heat = 14.211 kT | DeltaE = 94.155 timestep = 9.000 fs | nsteps = 16 | pseudowork = 122.557 kT | heat = 70.647 kT | DeltaE = 193.205 timestep = 9.000 fs | nsteps = 32 | pseudowork = 146.332 kT | heat = -31.070 kT | DeltaE = 115.262 timestep = 9.000 fs | nsteps = 64 | pseudowork = 255.234 kT | heat = -164.376 kT | DeltaE = 90.859 timestep = 9.000 fs | nsteps = 128 | pseudowork = 457.379 kT | heat = -314.268 kT | DeltaE = 143.111 timestep = 9.000 fs | nsteps = 256 | pseudowork = 880.457 kT | heat = -705.409 kT | DeltaE = 175.045 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1582.394 kT | heat = -1477.524 kT | DeltaE = 104.869 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.371 s 242.896 s elapsed this iteration GHMC sample 129 / 1000 | accepted 9892 / 10000 (98.920 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.047 kT | heat = 9.085 kT | DeltaE = 9.133 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.027 kT | heat = 12.954 kT | DeltaE = 12.981 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.027 kT | heat = 17.026 kT | DeltaE = 16.999 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.062 kT | heat = 10.756 kT | DeltaE = 10.695 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.030 kT | heat = -8.071 kT | DeltaE = -8.040 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.004 kT | heat = -27.470 kT | DeltaE = -27.466 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.366 kT | heat = 16.742 kT | DeltaE = 17.109 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.692 kT | heat = -3.047 kT | DeltaE = -2.353 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.518 kT | heat = 18.032 kT | DeltaE = 18.550 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.673 kT | heat = -4.179 kT | DeltaE = -0.506 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.127 kT | heat = -25.201 kT | DeltaE = -20.077 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 5.117 kT | heat = -14.139 kT | DeltaE = -9.018 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 17.072 kT | heat = 20.689 kT | DeltaE = 37.772 20.125 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.001 kT | heat = 1.537 kT | DeltaE = 1.536 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.023 kT | heat = -0.862 kT | DeltaE = -0.885 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.049 kT | heat = 0.307 kT | DeltaE = 0.258 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.101 kT | heat = 2.199 kT | DeltaE = 2.099 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.214 kT | heat = 13.601 kT | DeltaE = 13.388 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.279 kT | heat = -0.274 kT | DeltaE = -0.553 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.168 kT | heat = -31.913 kT | DeltaE = -32.080 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.664 kT | heat = -47.812 kT | DeltaE = -48.476 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.484 kT | heat = -43.053 kT | DeltaE = -43.537 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.515 kT | heat = -113.467 kT | DeltaE = -112.952 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.234 kT | heat = -61.935 kT | DeltaE = -58.702 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.200 kT | heat = -53.101 kT | DeltaE = -49.904 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.082 kT | heat = 18.603 kT | DeltaE = 23.681 20.111 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.033 kT | heat = -7.109 kT | DeltaE = -7.142 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.114 kT | heat = 12.336 kT | DeltaE = 12.221 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.265 kT | heat = 10.433 kT | DeltaE = 10.168 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.242 kT | heat = -6.942 kT | DeltaE = -7.183 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.242 kT | heat = 2.585 kT | DeltaE = 2.343 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.296 kT | heat = -35.695 kT | DeltaE = -35.990 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.532 kT | heat = -58.879 kT | DeltaE = -59.411 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.264 kT | heat = -98.621 kT | DeltaE = -98.356 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.210 kT | heat = -47.960 kT | DeltaE = -47.748 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.122 kT | heat = -51.241 kT | DeltaE = -51.117 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.668 kT | heat = -31.924 kT | DeltaE = -32.589 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.727 kT | heat = -14.114 kT | DeltaE = -14.838 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.132 kT | heat = -100.809 kT | DeltaE = -100.675 20.471 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.143 kT | heat = 3.051 kT | DeltaE = 2.909 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.285 kT | heat = 3.146 kT | DeltaE = 2.861 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.421 kT | heat = 29.354 kT | DeltaE = 28.934 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.324 kT | heat = -3.958 kT | DeltaE = -3.634 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.208 kT | heat = 88.507 kT | DeltaE = 88.299 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.093 kT | heat = 28.067 kT | DeltaE = 27.974 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.314 kT | heat = -56.836 kT | DeltaE = -57.149 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.519 kT | heat = -9.665 kT | DeltaE = -11.182 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.144 kT | heat = 42.418 kT | DeltaE = 41.275 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.332 kT | heat = -33.710 kT | DeltaE = -36.043 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -4.742 kT | heat = -125.332 kT | DeltaE = -130.076 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -7.707 kT | heat = -43.801 kT | DeltaE = -51.513 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -5.580 kT | heat = 15.390 kT | DeltaE = 9.800 20.082 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.359 kT | heat = -14.384 kT | DeltaE = -14.742 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.533 kT | heat = -37.832 kT | DeltaE = -38.366 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.434 kT | heat = -37.965 kT | DeltaE = -38.399 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.568 kT | heat = -31.334 kT | DeltaE = -31.901 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.118 kT | heat = 59.998 kT | DeltaE = 59.880 timestep = 2.500 fs | nsteps = 32 | pseudowork = -1.014 kT | heat = -57.287 kT | DeltaE = -58.301 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.011 kT | heat = -44.185 kT | DeltaE = -45.197 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.961 kT | heat = -42.635 kT | DeltaE = -43.597 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.146 kT | heat = -47.480 kT | DeltaE = -47.628 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.783 kT | heat = -22.633 kT | DeltaE = -21.850 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.593 kT | heat = 22.805 kT | DeltaE = 21.212 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.251 kT | heat = -64.924 kT | DeltaE = -63.670 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.786 kT | heat = -33.877 kT | DeltaE = -34.658 20.078 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.620 kT | heat = -16.740 kT | DeltaE = -17.359 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.434 kT | heat = -29.181 kT | DeltaE = -29.615 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.389 kT | heat = -0.847 kT | DeltaE = -0.458 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.291 kT | heat = -15.679 kT | DeltaE = -15.970 timestep = 3.000 fs | nsteps = 16 | pseudowork = -1.203 kT | heat = -35.920 kT | DeltaE = -37.124 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.328 kT | heat = -10.770 kT | DeltaE = -11.098 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.126 kT | heat = -34.900 kT | DeltaE = -36.026 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.484 kT | heat = 2.108 kT | DeltaE = 2.591 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.184 kT | heat = -16.962 kT | DeltaE = -15.778 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.017 kT | heat = -63.956 kT | DeltaE = -63.974 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.505 kT | heat = -1.929 kT | DeltaE = 2.575 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.808 kT | heat = -60.285 kT | DeltaE = -59.480 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 2.821 kT | heat = 11.338 kT | DeltaE = 14.153 20.412 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.210 kT | heat = -8.444 kT | DeltaE = -8.653 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.284 kT | heat = 5.786 kT | DeltaE = 6.071 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.049 kT | heat = -60.495 kT | DeltaE = -59.445 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.850 kT | heat = -50.528 kT | DeltaE = -49.677 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.925 kT | heat = 1.900 kT | DeltaE = 3.826 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.371 kT | heat = -13.862 kT | DeltaE = -12.491 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.705 kT | heat = -27.114 kT | DeltaE = -25.409 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.725 kT | heat = 72.831 kT | DeltaE = 76.555 timestep = 4.000 fs | nsteps = 256 | pseudowork = 7.335 kT | heat = -56.899 kT | DeltaE = -49.564 timestep = 4.000 fs | nsteps = 512 | pseudowork = 12.306 kT | heat = -26.821 kT | DeltaE = -14.516 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 18.616 kT | heat = 44.034 kT | DeltaE = 62.645 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 36.952 kT | heat = -115.006 kT | DeltaE = -78.061 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 64.391 kT | heat = 16.774 kT | DeltaE = 81.160 20.122 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.617 kT | heat = 0.198 kT | DeltaE = 0.816 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.818 kT | heat = 3.844 kT | DeltaE = 5.662 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.916 kT | heat = 62.718 kT | DeltaE = 65.635 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.567 kT | heat = 28.544 kT | DeltaE = 31.112 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.097 kT | heat = -20.749 kT | DeltaE = -18.650 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.270 kT | heat = -22.607 kT | DeltaE = -19.336 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.218 kT | heat = -28.242 kT | DeltaE = -24.022 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.526 kT | heat = 50.844 kT | DeltaE = 58.374 timestep = 5.000 fs | nsteps = 256 | pseudowork = 12.424 kT | heat = -59.522 kT | DeltaE = -47.095 timestep = 5.000 fs | nsteps = 512 | pseudowork = 30.458 kT | heat = -39.801 kT | DeltaE = -9.341 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 54.277 kT | heat = -59.898 kT | DeltaE = -5.620 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 89.513 kT | heat = 17.028 kT | DeltaE = 106.545 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 187.726 kT | heat = -40.814 kT | DeltaE = 146.908 20.071 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.069 kT | heat = -27.249 kT | DeltaE = -24.179 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.349 kT | heat = -33.092 kT | DeltaE = -26.743 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.778 kT | heat = -44.359 kT | DeltaE = -41.580 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.887 kT | heat = -31.272 kT | DeltaE = -20.383 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.542 kT | heat = -9.335 kT | DeltaE = -2.791 timestep = 6.000 fs | nsteps = 32 | pseudowork = 12.832 kT | heat = 38.975 kT | DeltaE = 51.809 timestep = 6.000 fs | nsteps = 64 | pseudowork = 20.983 kT | heat = 13.415 kT | DeltaE = 34.399 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.214 kT | heat = -14.248 kT | DeltaE = 12.966 timestep = 6.000 fs | nsteps = 256 | pseudowork = 48.667 kT | heat = 78.430 kT | DeltaE = 127.098 timestep = 6.000 fs | nsteps = 512 | pseudowork = 76.077 kT | heat = -24.349 kT | DeltaE = 51.730 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 138.547 kT | heat = -100.918 kT | DeltaE = 37.629 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 293.885 kT | heat = -343.119 kT | DeltaE = -49.233 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 518.414 kT | heat = -465.643 kT | DeltaE = 52.771 20.411 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 3.227 kT | heat = -6.431 kT | DeltaE = -3.204 timestep = 7.000 fs | nsteps = 2 | pseudowork = 13.701 kT | heat = 67.878 kT | DeltaE = 81.580 timestep = 7.000 fs | nsteps = 4 | pseudowork = 9.560 kT | heat = 38.350 kT | DeltaE = 47.910 timestep = 7.000 fs | nsteps = 8 | pseudowork = 16.283 kT | heat = 44.844 kT | DeltaE = 61.127 timestep = 7.000 fs | nsteps = 16 | pseudowork = 9.895 kT | heat = 11.143 kT | DeltaE = 21.038 timestep = 7.000 fs | nsteps = 32 | pseudowork = 16.680 kT | heat = -54.701 kT | DeltaE = -38.020 timestep = 7.000 fs | nsteps = 64 | pseudowork = 33.064 kT | heat = 78.659 kT | DeltaE = 111.723 timestep = 7.000 fs | nsteps = 128 | pseudowork = 57.709 kT | heat = -10.331 kT | DeltaE = 47.378 timestep = 7.000 fs | nsteps = 256 | pseudowork = 91.408 kT | heat = -77.669 kT | DeltaE = 13.740 timestep = 7.000 fs | nsteps = 512 | pseudowork = 168.680 kT | heat = -68.441 kT | DeltaE = 100.238 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 320.016 kT | heat = -275.321 kT | DeltaE = 44.692 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 679.250 kT | heat = -596.680 kT | DeltaE = 82.564 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1278.333 kT | heat = -1288.297 kT | DeltaE = -9.970 20.073 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 10.728 kT | heat = -28.792 kT | DeltaE = -18.063 timestep = 8.000 fs | nsteps = 2 | pseudowork = 11.775 kT | heat = 3.890 kT | DeltaE = 15.666 timestep = 8.000 fs | nsteps = 4 | pseudowork = 24.612 kT | heat = 14.750 kT | DeltaE = 39.362 timestep = 8.000 fs | nsteps = 8 | pseudowork = 14.402 kT | heat = 15.284 kT | DeltaE = 29.686 timestep = 8.000 fs | nsteps = 16 | pseudowork = 19.317 kT | heat = 46.092 kT | DeltaE = 65.410 timestep = 8.000 fs | nsteps = 32 | pseudowork = 45.865 kT | heat = 80.592 kT | DeltaE = 126.457 timestep = 8.000 fs | nsteps = 64 | pseudowork = 86.571 kT | heat = -33.950 kT | DeltaE = 52.621 timestep = 8.000 fs | nsteps = 128 | pseudowork = 153.704 kT | heat = -97.282 kT | DeltaE = 56.423 timestep = 8.000 fs | nsteps = 256 | pseudowork = 284.060 kT | heat = -169.715 kT | DeltaE = 114.344 timestep = 8.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.010 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 29.850 kT | heat = 5.306 kT | DeltaE = 35.156 timestep = 9.000 fs | nsteps = 2 | pseudowork = 25.362 kT | heat = 60.106 kT | DeltaE = 85.469 timestep = 9.000 fs | nsteps = 4 | pseudowork = 50.639 kT | heat = 72.303 kT | DeltaE = 122.942 timestep = 9.000 fs | nsteps = 8 | pseudowork = 39.008 kT | heat = 27.308 kT | DeltaE = 66.317 timestep = 9.000 fs | nsteps = 16 | pseudowork = 78.513 kT | heat = 60.545 kT | DeltaE = 139.058 timestep = 9.000 fs | nsteps = 32 | pseudowork = 114.476 kT | heat = -2.325 kT | DeltaE = 112.151 timestep = 9.000 fs | nsteps = 64 | pseudowork = 213.771 kT | heat = -102.746 kT | DeltaE = 111.025 timestep = 9.000 fs | nsteps = 128 | pseudowork = 396.414 kT | heat = -195.038 kT | DeltaE = 201.377 timestep = 9.000 fs | nsteps = 256 | pseudowork = 786.570 kT | heat = -616.164 kT | DeltaE = 170.407 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1546.952 kT | heat = -1322.270 kT | DeltaE = 224.683 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.336 s 242.543 s elapsed this iteration GHMC sample 130 / 1000 | accepted 9897 / 10000 (98.970 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.029 kT | heat = -4.172 kT | DeltaE = -4.202 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.024 kT | heat = -2.407 kT | DeltaE = -2.430 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.058 kT | heat = 17.210 kT | DeltaE = 17.151 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.125 kT | heat = 31.441 kT | DeltaE = 31.316 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.093 kT | heat = 25.660 kT | DeltaE = 25.567 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.188 kT | heat = 57.455 kT | DeltaE = 57.643 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.163 kT | heat = 43.203 kT | DeltaE = 43.040 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.651 kT | heat = 77.710 kT | DeltaE = 78.360 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.875 kT | heat = 83.960 kT | DeltaE = 84.834 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.569 kT | heat = 21.887 kT | DeltaE = 25.453 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.867 kT | heat = -46.876 kT | DeltaE = -40.010 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 9.234 kT | heat = 41.753 kT | DeltaE = 50.991 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 20.996 kT | heat = 29.298 kT | DeltaE = 50.296 20.110 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.009 kT | heat = 7.863 kT | DeltaE = 7.854 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.004 kT | heat = 28.837 kT | DeltaE = 28.841 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.003 kT | heat = 8.788 kT | DeltaE = 8.785 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.028 kT | heat = 25.576 kT | DeltaE = 25.549 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.010 kT | heat = 14.959 kT | DeltaE = 14.949 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.198 kT | heat = 24.724 kT | DeltaE = 24.921 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.215 kT | heat = -10.466 kT | DeltaE = -10.681 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.247 kT | heat = -8.695 kT | DeltaE = -8.448 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.085 kT | heat = 70.252 kT | DeltaE = 70.167 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.055 kT | heat = -13.966 kT | DeltaE = -15.022 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.516 kT | heat = -12.462 kT | DeltaE = -12.977 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -2.319 kT | heat = 42.623 kT | DeltaE = 40.300 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.168 kT | heat = 23.962 kT | DeltaE = 27.125 20.512 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.010 kT | heat = -4.385 kT | DeltaE = -4.376 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.004 kT | heat = 4.361 kT | DeltaE = 4.365 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.061 kT | heat = 14.793 kT | DeltaE = 14.731 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.057 kT | heat = 30.116 kT | DeltaE = 30.058 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.234 kT | heat = 61.127 kT | DeltaE = 60.893 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.039 kT | heat = 49.687 kT | DeltaE = 49.646 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.007 kT | heat = 76.599 kT | DeltaE = 76.592 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.697 kT | heat = 18.113 kT | DeltaE = 17.416 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.103 kT | heat = -5.946 kT | DeltaE = -6.049 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.371 kT | heat = 50.326 kT | DeltaE = 48.956 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.048 kT | heat = 3.605 kT | DeltaE = 2.558 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.334 kT | heat = -60.206 kT | DeltaE = -57.869 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.376 kT | heat = 35.401 kT | DeltaE = 35.776 20.059 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.006 kT | heat = 12.042 kT | DeltaE = 12.036 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.129 kT | heat = 7.988 kT | DeltaE = 7.860 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.465 kT | heat = 35.562 kT | DeltaE = 35.097 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.569 kT | heat = 31.764 kT | DeltaE = 31.196 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.610 kT | heat = 44.045 kT | DeltaE = 43.435 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.204 kT | heat = 9.652 kT | DeltaE = 9.450 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.377 kT | heat = 25.431 kT | DeltaE = 25.807 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.343 kT | heat = 12.309 kT | DeltaE = 11.966 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.591 kT | heat = 10.633 kT | DeltaE = 10.043 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.417 kT | heat = -6.202 kT | DeltaE = -5.783 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.417 kT | heat = 88.284 kT | DeltaE = 87.865 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 0.392 kT | heat = 36.627 kT | DeltaE = 37.020 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.872 kT | heat = 41.979 kT | DeltaE = 38.110 20.061 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.026 kT | heat = 10.668 kT | DeltaE = 10.641 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.330 kT | heat = 25.936 kT | DeltaE = 25.606 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.905 kT | heat = 60.310 kT | DeltaE = 59.405 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.020 kT | heat = 37.115 kT | DeltaE = 37.134 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.093 kT | heat = 61.336 kT | DeltaE = 61.243 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.683 kT | heat = 43.417 kT | DeltaE = 42.733 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.395 kT | heat = 77.291 kT | DeltaE = 76.896 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.296 kT | heat = 3.102 kT | DeltaE = 3.398 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.726 kT | heat = -4.574 kT | DeltaE = -5.300 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.244 kT | heat = -12.536 kT | DeltaE = -12.292 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.399 kT | heat = 3.646 kT | DeltaE = 4.042 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.760 kT | heat = 23.940 kT | DeltaE = 22.183 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.023 kT | heat = 22.020 kT | DeltaE = 22.047 20.471 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.199 kT | heat = 13.249 kT | DeltaE = 13.050 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.528 kT | heat = -5.789 kT | DeltaE = -6.318 timestep = 3.000 fs | nsteps = 4 | pseudowork = -1.219 kT | heat = 5.901 kT | DeltaE = 4.682 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.416 kT | heat = -9.397 kT | DeltaE = -9.813 timestep = 3.000 fs | nsteps = 16 | pseudowork = -1.467 kT | heat = 14.193 kT | DeltaE = 12.726 timestep = 3.000 fs | nsteps = 32 | pseudowork = -1.311 kT | heat = 3.584 kT | DeltaE = 2.273 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.714 kT | heat = -20.029 kT | DeltaE = -20.744 timestep = 3.000 fs | nsteps = 128 | pseudowork = -2.159 kT | heat = -32.618 kT | DeltaE = -34.777 timestep = 3.000 fs | nsteps = 256 | pseudowork = -3.754 kT | heat = 52.140 kT | DeltaE = 48.381 timestep = 3.000 fs | nsteps = 512 | pseudowork = -3.532 kT | heat = 60.817 kT | DeltaE = 57.281 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 0.025 kT | heat = 72.350 kT | DeltaE = 72.372 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -1.380 kT | heat = 99.852 kT | DeltaE = 98.471 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 2.887 kT | heat = 30.155 kT | DeltaE = 33.043 20.057 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.143 kT | heat = 13.926 kT | DeltaE = 14.069 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.607 kT | heat = 9.640 kT | DeltaE = 9.033 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.778 kT | heat = 36.694 kT | DeltaE = 37.472 timestep = 4.000 fs | nsteps = 8 | pseudowork = -2.116 kT | heat = 75.958 kT | DeltaE = 73.843 timestep = 4.000 fs | nsteps = 16 | pseudowork = -1.875 kT | heat = 57.058 kT | DeltaE = 55.184 timestep = 4.000 fs | nsteps = 32 | pseudowork = -1.451 kT | heat = -21.558 kT | DeltaE = -23.008 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.476 kT | heat = 37.589 kT | DeltaE = 39.066 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.298 kT | heat = 64.407 kT | DeltaE = 67.704 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.709 kT | heat = 64.223 kT | DeltaE = 65.931 timestep = 4.000 fs | nsteps = 512 | pseudowork = 0.003 kT | heat = 76.365 kT | DeltaE = 76.367 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 8.500 kT | heat = 72.559 kT | DeltaE = 81.056 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 20.549 kT | heat = 83.016 kT | DeltaE = 103.566 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 57.699 kT | heat = 19.261 kT | DeltaE = 76.958 20.073 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -0.486 kT | heat = 5.562 kT | DeltaE = 5.076 timestep = 5.000 fs | nsteps = 2 | pseudowork = -2.258 kT | heat = -5.023 kT | DeltaE = -7.281 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.346 kT | heat = 18.815 kT | DeltaE = 18.469 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.416 kT | heat = 51.370 kT | DeltaE = 50.954 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.016 kT | heat = 85.028 kT | DeltaE = 86.043 timestep = 5.000 fs | nsteps = 32 | pseudowork = 1.343 kT | heat = 32.176 kT | DeltaE = 33.519 timestep = 5.000 fs | nsteps = 64 | pseudowork = 1.457 kT | heat = 72.667 kT | DeltaE = 74.124 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.956 kT | heat = 62.610 kT | DeltaE = 70.565 timestep = 5.000 fs | nsteps = 256 | pseudowork = 8.550 kT | heat = 42.875 kT | DeltaE = 51.426 timestep = 5.000 fs | nsteps = 512 | pseudowork = 20.583 kT | heat = 50.246 kT | DeltaE = 70.829 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 43.813 kT | heat = 57.634 kT | DeltaE = 101.448 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 60.952 kT | heat = -53.212 kT | DeltaE = 7.740 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 154.834 kT | heat = -131.246 kT | DeltaE = 23.586 20.495 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.937 kT | heat = 39.180 kT | DeltaE = 41.117 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.171 kT | heat = 42.227 kT | DeltaE = 44.398 timestep = 6.000 fs | nsteps = 4 | pseudowork = 0.943 kT | heat = 86.683 kT | DeltaE = 87.625 timestep = 6.000 fs | nsteps = 8 | pseudowork = -1.604 kT | heat = 7.718 kT | DeltaE = 6.112 timestep = 6.000 fs | nsteps = 16 | pseudowork = 5.749 kT | heat = 109.919 kT | DeltaE = 115.667 timestep = 6.000 fs | nsteps = 32 | pseudowork = 8.270 kT | heat = 105.101 kT | DeltaE = 113.370 timestep = 6.000 fs | nsteps = 64 | pseudowork = 10.169 kT | heat = 27.129 kT | DeltaE = 37.297 timestep = 6.000 fs | nsteps = 128 | pseudowork = 21.338 kT | heat = 103.997 kT | DeltaE = 125.334 timestep = 6.000 fs | nsteps = 256 | pseudowork = 29.728 kT | heat = 117.307 kT | DeltaE = 147.033 timestep = 6.000 fs | nsteps = 512 | pseudowork = 71.733 kT | heat = 35.891 kT | DeltaE = 107.621 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 132.189 kT | heat = -16.306 kT | DeltaE = 115.879 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 261.957 kT | heat = -129.476 kT | DeltaE = 132.476 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 486.743 kT | heat = -409.218 kT | DeltaE = 77.518 20.066 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.357 kT | heat = 53.956 kT | DeltaE = 60.313 timestep = 7.000 fs | nsteps = 2 | pseudowork = 10.227 kT | heat = 80.633 kT | DeltaE = 90.859 timestep = 7.000 fs | nsteps = 4 | pseudowork = 6.965 kT | heat = 81.396 kT | DeltaE = 88.360 timestep = 7.000 fs | nsteps = 8 | pseudowork = 5.401 kT | heat = 103.632 kT | DeltaE = 109.033 timestep = 7.000 fs | nsteps = 16 | pseudowork = 10.044 kT | heat = 111.482 kT | DeltaE = 121.525 timestep = 7.000 fs | nsteps = 32 | pseudowork = 26.307 kT | heat = 108.110 kT | DeltaE = 134.417 timestep = 7.000 fs | nsteps = 64 | pseudowork = 39.606 kT | heat = 93.120 kT | DeltaE = 132.726 timestep = 7.000 fs | nsteps = 128 | pseudowork = 50.526 kT | heat = 41.356 kT | DeltaE = 91.881 timestep = 7.000 fs | nsteps = 256 | pseudowork = 94.720 kT | heat = -41.622 kT | DeltaE = 53.098 timestep = 7.000 fs | nsteps = 512 | pseudowork = 177.676 kT | heat = -101.144 kT | DeltaE = 76.533 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 360.122 kT | heat = -287.812 kT | DeltaE = 72.310 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 689.484 kT | heat = -567.000 kT | DeltaE = 122.485 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1415.970 kT | heat = -1268.076 kT | DeltaE = 147.891 20.065 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 15.909 kT | heat = 51.556 kT | DeltaE = 67.465 timestep = 8.000 fs | nsteps = 2 | pseudowork = 23.186 kT | heat = 85.394 kT | DeltaE = 108.579 timestep = 8.000 fs | nsteps = 4 | pseudowork = 22.532 kT | heat = 34.906 kT | DeltaE = 57.437 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.526 kT | heat = 77.703 kT | DeltaE = 108.229 timestep = 8.000 fs | nsteps = 16 | pseudowork = 46.965 kT | heat = 102.927 kT | DeltaE = 149.892 timestep = 8.000 fs | nsteps = 32 | pseudowork = 63.232 kT | heat = 46.718 kT | DeltaE = 109.949 timestep = 8.000 fs | nsteps = 64 | pseudowork = 108.743 kT | heat = -47.583 kT | DeltaE = 61.159 timestep = 8.000 fs | nsteps = 128 | pseudowork = 186.052 kT | heat = -2.651 kT | DeltaE = 183.400 timestep = 8.000 fs | nsteps = 256 | pseudowork = 280.935 kT | heat = -149.675 kT | DeltaE = 131.260 timestep = 8.000 fs | nsteps = 512 | pseudowork = 515.409 kT | heat = -420.494 kT | DeltaE = 94.914 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1012.570 kT | heat = -853.652 kT | DeltaE = 158.915 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2082.486 kT | heat = -1928.639 kT | DeltaE = 153.845 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4034.572 kT | heat = -3855.899 kT | DeltaE = 178.675 20.422 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 24.848 kT | heat = 41.734 kT | DeltaE = 66.582 timestep = 9.000 fs | nsteps = 2 | pseudowork = 22.864 kT | heat = 81.676 kT | DeltaE = 104.540 timestep = 9.000 fs | nsteps = 4 | pseudowork = 50.766 kT | heat = 112.748 kT | DeltaE = 163.514 timestep = 9.000 fs | nsteps = 8 | pseudowork = 39.698 kT | heat = 25.838 kT | DeltaE = 65.535 timestep = 9.000 fs | nsteps = 16 | pseudowork = 86.305 kT | heat = 70.832 kT | DeltaE = 157.136 timestep = 9.000 fs | nsteps = 32 | pseudowork = 138.470 kT | heat = 19.962 kT | DeltaE = 158.432 timestep = 9.000 fs | nsteps = 64 | pseudowork = 233.358 kT | heat = -71.763 kT | DeltaE = 161.595 timestep = 9.000 fs | nsteps = 128 | pseudowork = 408.630 kT | heat = -158.871 kT | DeltaE = 249.759 timestep = 9.000 fs | nsteps = 256 | pseudowork = 746.445 kT | heat = -638.579 kT | DeltaE = 107.867 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.992 s 242.624 s elapsed this iteration GHMC sample 131 / 1000 | accepted 9898 / 10000 (98.980 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.005 kT | heat = 6.166 kT | DeltaE = 6.161 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.005 kT | heat = 14.318 kT | DeltaE = 14.312 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.000 kT | heat = 11.799 kT | DeltaE = 11.799 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.051 kT | heat = 30.167 kT | DeltaE = 30.115 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.146 kT | heat = 13.415 kT | DeltaE = 13.268 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.151 kT | heat = 26.343 kT | DeltaE = 26.192 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.555 kT | heat = 58.118 kT | DeltaE = 58.674 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.403 kT | heat = 41.676 kT | DeltaE = 43.079 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.452 kT | heat = 45.170 kT | DeltaE = 47.621 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.908 kT | heat = -12.432 kT | DeltaE = -8.526 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.490 kT | heat = 25.830 kT | DeltaE = 29.316 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.672 kT | heat = 52.298 kT | DeltaE = 62.967 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.715 kT | heat = -27.822 kT | DeltaE = -3.108 20.043 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.011 kT | heat = 1.603 kT | DeltaE = 1.593 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.009 kT | heat = 6.413 kT | DeltaE = 6.404 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.048 kT | heat = 2.990 kT | DeltaE = 2.942 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.062 kT | heat = 12.401 kT | DeltaE = 12.339 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.065 kT | heat = -5.788 kT | DeltaE = -5.853 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.108 kT | heat = -2.812 kT | DeltaE = -2.921 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.420 kT | heat = -1.085 kT | DeltaE = -0.665 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.304 kT | heat = 71.234 kT | DeltaE = 72.538 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.718 kT | heat = -5.434 kT | DeltaE = -4.715 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.357 kT | heat = 81.276 kT | DeltaE = 81.636 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.679 kT | heat = -0.162 kT | DeltaE = -0.839 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.065 kT | heat = -3.317 kT | DeltaE = -3.384 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 10.103 kT | heat = 10.144 kT | DeltaE = 20.249 20.426 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.003 kT | heat = -1.508 kT | DeltaE = -1.511 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.032 kT | heat = 8.585 kT | DeltaE = 8.552 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.070 kT | heat = 18.852 kT | DeltaE = 18.781 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.227 kT | heat = 26.920 kT | DeltaE = 26.693 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.119 kT | heat = 28.752 kT | DeltaE = 28.632 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.740 kT | heat = -26.029 kT | DeltaE = -26.769 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.698 kT | heat = -15.659 kT | DeltaE = -16.358 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.099 kT | heat = 38.478 kT | DeltaE = 37.377 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.103 kT | heat = 31.300 kT | DeltaE = 30.194 timestep = 1.500 fs | nsteps = 512 | pseudowork = -2.451 kT | heat = 19.575 kT | DeltaE = 17.120 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.386 kT | heat = 71.485 kT | DeltaE = 69.100 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.529 kT | heat = 52.646 kT | DeltaE = 50.118 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.169 kT | heat = 55.491 kT | DeltaE = 54.322 20.123 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.070 kT | heat = -2.140 kT | DeltaE = -2.210 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.209 kT | heat = 7.621 kT | DeltaE = 7.412 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.398 kT | heat = 16.841 kT | DeltaE = 16.442 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.335 kT | heat = -8.230 kT | DeltaE = -8.565 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.452 kT | heat = -24.859 kT | DeltaE = -25.311 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.256 kT | heat = 23.244 kT | DeltaE = 22.987 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.068 kT | heat = -12.107 kT | DeltaE = -12.040 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.144 kT | heat = 53.378 kT | DeltaE = 53.235 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.516 kT | heat = 71.411 kT | DeltaE = 71.929 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.402 kT | heat = -15.207 kT | DeltaE = -15.609 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.872 kT | heat = 74.822 kT | DeltaE = 73.948 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.893 kT | heat = 23.761 kT | DeltaE = 19.865 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.720 kT | heat = 81.299 kT | DeltaE = 77.573 20.102 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.091 kT | heat = -10.748 kT | DeltaE = -10.840 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.145 kT | heat = -14.801 kT | DeltaE = -14.947 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.114 kT | heat = -2.542 kT | DeltaE = -2.656 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.668 kT | heat = 53.739 kT | DeltaE = 53.071 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.333 kT | heat = 54.586 kT | DeltaE = 54.919 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.846 kT | heat = -6.065 kT | DeltaE = -6.911 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.300 kT | heat = 21.184 kT | DeltaE = 20.884 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.479 kT | heat = 19.843 kT | DeltaE = 20.322 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.221 kT | heat = 21.812 kT | DeltaE = 21.589 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.356 kT | heat = 19.450 kT | DeltaE = 19.092 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.196 kT | heat = -5.555 kT | DeltaE = -5.364 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -2.485 kT | heat = 62.264 kT | DeltaE = 59.776 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -6.089 kT | heat = 83.342 kT | DeltaE = 77.251 20.437 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.019 kT | heat = 12.044 kT | DeltaE = 12.062 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.042 kT | heat = 20.148 kT | DeltaE = 20.106 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.179 kT | heat = 38.807 kT | DeltaE = 38.986 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.353 kT | heat = 27.119 kT | DeltaE = 27.471 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.746 kT | heat = 58.336 kT | DeltaE = 57.590 timestep = 3.000 fs | nsteps = 32 | pseudowork = -1.526 kT | heat = -9.594 kT | DeltaE = -11.119 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.465 kT | heat = -31.971 kT | DeltaE = -33.436 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.826 kT | heat = -10.223 kT | DeltaE = -12.049 timestep = 3.000 fs | nsteps = 256 | pseudowork = -2.105 kT | heat = 38.510 kT | DeltaE = 36.404 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.086 kT | heat = 79.377 kT | DeltaE = 78.291 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -1.072 kT | heat = -22.530 kT | DeltaE = -23.600 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.829 kT | heat = 7.650 kT | DeltaE = 8.483 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 8.000 kT | heat = 10.393 kT | DeltaE = 18.399 20.058 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.426 kT | heat = 19.463 kT | DeltaE = 19.037 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.351 kT | heat = 12.433 kT | DeltaE = 12.082 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.238 kT | heat = 17.093 kT | DeltaE = 17.331 timestep = 4.000 fs | nsteps = 8 | pseudowork = -0.182 kT | heat = 97.144 kT | DeltaE = 96.961 timestep = 4.000 fs | nsteps = 16 | pseudowork = -4.573 kT | heat = 59.967 kT | DeltaE = 55.394 timestep = 4.000 fs | nsteps = 32 | pseudowork = -1.323 kT | heat = 37.292 kT | DeltaE = 35.970 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.906 kT | heat = 7.391 kT | DeltaE = 8.296 timestep = 4.000 fs | nsteps = 128 | pseudowork = -3.704 kT | heat = 38.925 kT | DeltaE = 35.221 timestep = 4.000 fs | nsteps = 256 | pseudowork = -0.382 kT | heat = 64.770 kT | DeltaE = 64.388 timestep = 4.000 fs | nsteps = 512 | pseudowork = 3.340 kT | heat = 24.193 kT | DeltaE = 27.535 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 11.611 kT | heat = 63.066 kT | DeltaE = 74.680 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 26.074 kT | heat = 0.631 kT | DeltaE = 26.711 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 58.464 kT | heat = -88.152 kT | DeltaE = -29.673 20.023 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.762 kT | heat = -17.886 kT | DeltaE = -17.124 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.066 kT | heat = -6.788 kT | DeltaE = -6.722 timestep = 5.000 fs | nsteps = 4 | pseudowork = -1.364 kT | heat = 42.464 kT | DeltaE = 41.100 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.757 kT | heat = 70.180 kT | DeltaE = 70.937 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.588 kT | heat = 71.721 kT | DeltaE = 73.310 timestep = 5.000 fs | nsteps = 32 | pseudowork = -0.305 kT | heat = 45.013 kT | DeltaE = 44.707 timestep = 5.000 fs | nsteps = 64 | pseudowork = -1.422 kT | heat = 20.264 kT | DeltaE = 18.843 timestep = 5.000 fs | nsteps = 128 | pseudowork = 1.010 kT | heat = -4.793 kT | DeltaE = -3.783 timestep = 5.000 fs | nsteps = 256 | pseudowork = 7.460 kT | heat = 71.686 kT | DeltaE = 79.148 timestep = 5.000 fs | nsteps = 512 | pseudowork = 12.683 kT | heat = 121.694 kT | DeltaE = 134.378 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 30.036 kT | heat = 7.625 kT | DeltaE = 37.664 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 69.865 kT | heat = 43.567 kT | DeltaE = 113.440 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 168.062 kT | heat = -55.663 kT | DeltaE = 112.404 20.394 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.819 kT | heat = -3.525 kT | DeltaE = -1.707 timestep = 6.000 fs | nsteps = 2 | pseudowork = -0.637 kT | heat = 3.329 kT | DeltaE = 2.692 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.113 kT | heat = 38.887 kT | DeltaE = 42.000 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.739 kT | heat = 65.034 kT | DeltaE = 70.773 timestep = 6.000 fs | nsteps = 16 | pseudowork = 2.410 kT | heat = 19.740 kT | DeltaE = 22.150 timestep = 6.000 fs | nsteps = 32 | pseudowork = 6.295 kT | heat = 129.199 kT | DeltaE = 135.494 timestep = 6.000 fs | nsteps = 64 | pseudowork = 11.694 kT | heat = 38.362 kT | DeltaE = 50.055 timestep = 6.000 fs | nsteps = 128 | pseudowork = 15.521 kT | heat = 62.231 kT | DeltaE = 77.752 timestep = 6.000 fs | nsteps = 256 | pseudowork = 30.788 kT | heat = 19.178 kT | DeltaE = 49.967 timestep = 6.000 fs | nsteps = 512 | pseudowork = 57.403 kT | heat = -35.121 kT | DeltaE = 22.283 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 131.296 kT | heat = -110.262 kT | DeltaE = 21.029 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 257.070 kT | heat = -164.218 kT | DeltaE = 92.845 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 548.668 kT | heat = -373.461 kT | DeltaE = 175.200 20.113 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 1.437 kT | heat = -3.483 kT | DeltaE = -2.046 timestep = 7.000 fs | nsteps = 2 | pseudowork = 5.523 kT | heat = 26.114 kT | DeltaE = 31.638 timestep = 7.000 fs | nsteps = 4 | pseudowork = 12.355 kT | heat = 67.778 kT | DeltaE = 80.133 timestep = 7.000 fs | nsteps = 8 | pseudowork = 4.512 kT | heat = 9.482 kT | DeltaE = 13.995 timestep = 7.000 fs | nsteps = 16 | pseudowork = 9.827 kT | heat = 69.563 kT | DeltaE = 79.390 timestep = 7.000 fs | nsteps = 32 | pseudowork = 13.536 kT | heat = 21.883 kT | DeltaE = 35.419 timestep = 7.000 fs | nsteps = 64 | pseudowork = 30.007 kT | heat = 39.245 kT | DeltaE = 69.251 timestep = 7.000 fs | nsteps = 128 | pseudowork = 54.496 kT | heat = 124.862 kT | DeltaE = 179.358 timestep = 7.000 fs | nsteps = 256 | pseudowork = 95.525 kT | heat = -40.438 kT | DeltaE = 55.088 timestep = 7.000 fs | nsteps = 512 | pseudowork = 198.367 kT | heat = -119.347 kT | DeltaE = 79.020 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 381.662 kT | heat = -279.903 kT | DeltaE = 101.760 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 703.125 kT | heat = -613.363 kT | DeltaE = 89.762 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1456.000 kT | heat = -1310.736 kT | DeltaE = 145.267 20.058 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 18.639 kT | heat = 66.301 kT | DeltaE = 84.940 timestep = 8.000 fs | nsteps = 2 | pseudowork = 21.271 kT | heat = 39.551 kT | DeltaE = 60.823 timestep = 8.000 fs | nsteps = 4 | pseudowork = 20.662 kT | heat = 37.060 kT | DeltaE = 57.723 timestep = 8.000 fs | nsteps = 8 | pseudowork = 20.488 kT | heat = 75.596 kT | DeltaE = 96.085 timestep = 8.000 fs | nsteps = 16 | pseudowork = 27.071 kT | heat = 44.741 kT | DeltaE = 71.812 timestep = 8.000 fs | nsteps = 32 | pseudowork = 45.084 kT | heat = 92.420 kT | DeltaE = 137.504 timestep = 8.000 fs | nsteps = 64 | pseudowork = 85.757 kT | heat = 92.103 kT | DeltaE = 177.860 timestep = 8.000 fs | nsteps = 128 | pseudowork = 138.639 kT | heat = 26.700 kT | DeltaE = 165.338 timestep = 8.000 fs | nsteps = 256 | pseudowork = 247.303 kT | heat = -99.965 kT | DeltaE = 147.338 timestep = 8.000 fs | nsteps = 512 | pseudowork = 509.511 kT | heat = -331.352 kT | DeltaE = 178.157 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 992.607 kT | heat = -840.691 kT | DeltaE = 151.914 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1982.923 kT | heat = -1778.661 kT | DeltaE = 204.263 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3998.168 kT | heat = -3844.810 kT | DeltaE = 153.349 20.428 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 27.305 kT | heat = 34.280 kT | DeltaE = 61.584 timestep = 9.000 fs | nsteps = 2 | pseudowork = 47.378 kT | heat = 47.269 kT | DeltaE = 94.647 timestep = 9.000 fs | nsteps = 4 | pseudowork = 56.130 kT | heat = 114.754 kT | DeltaE = 170.884 timestep = 9.000 fs | nsteps = 8 | pseudowork = 72.819 kT | heat = 53.875 kT | DeltaE = 126.694 timestep = 9.000 fs | nsteps = 16 | pseudowork = 87.033 kT | heat = 93.201 kT | DeltaE = 180.234 timestep = 9.000 fs | nsteps = 32 | pseudowork = 135.477 kT | heat = 21.499 kT | DeltaE = 156.977 timestep = 9.000 fs | nsteps = 64 | pseudowork = 238.747 kT | heat = -66.818 kT | DeltaE = 171.928 timestep = 9.000 fs | nsteps = 128 | pseudowork = 411.766 kT | heat = -250.163 kT | DeltaE = 161.604 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.006 s 242.452 s elapsed this iteration GHMC sample 132 / 1000 | accepted 9891 / 10000 (98.910 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.018 kT | heat = 3.807 kT | DeltaE = 3.825 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.020 kT | heat = 18.600 kT | DeltaE = 18.621 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.097 kT | heat = 21.056 kT | DeltaE = 21.153 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.205 kT | heat = 5.292 kT | DeltaE = 5.498 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.107 kT | heat = -21.422 kT | DeltaE = -21.314 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.025 kT | heat = 29.820 kT | DeltaE = 29.846 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.453 kT | heat = 52.215 kT | DeltaE = 52.669 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.198 kT | heat = 10.348 kT | DeltaE = 10.150 timestep = 0.500 fs | nsteps = 256 | pseudowork = -0.428 kT | heat = -23.620 kT | DeltaE = -24.048 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.582 kT | heat = -6.459 kT | DeltaE = -3.877 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.391 kT | heat = -41.207 kT | DeltaE = -36.811 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 8.486 kT | heat = 26.315 kT | DeltaE = 34.805 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 16.870 kT | heat = 8.630 kT | DeltaE = 25.510 20.414 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.045 kT | heat = 35.181 kT | DeltaE = 35.225 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.087 kT | heat = 47.679 kT | DeltaE = 47.765 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.086 kT | heat = 33.566 kT | DeltaE = 33.652 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.174 kT | heat = 71.671 kT | DeltaE = 71.845 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.012 kT | heat = 125.523 kT | DeltaE = 125.510 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.014 kT | heat = 33.860 kT | DeltaE = 33.873 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.077 kT | heat = -2.220 kT | DeltaE = -2.298 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.029 kT | heat = 11.254 kT | DeltaE = 11.224 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.442 kT | heat = 54.189 kT | DeltaE = 54.629 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.642 kT | heat = 23.415 kT | DeltaE = 25.055 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.526 kT | heat = -41.367 kT | DeltaE = -37.842 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.115 kT | heat = -13.741 kT | DeltaE = -8.625 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 7.924 kT | heat = -9.817 kT | DeltaE = -1.898 20.068 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.015 kT | heat = -4.509 kT | DeltaE = -4.495 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.021 kT | heat = -13.211 kT | DeltaE = -13.233 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.116 kT | heat = -25.882 kT | DeltaE = -25.999 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.334 kT | heat = -39.183 kT | DeltaE = -39.517 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.150 kT | heat = -42.538 kT | DeltaE = -42.688 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.089 kT | heat = 7.502 kT | DeltaE = 7.412 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.130 kT | heat = -11.931 kT | DeltaE = -11.801 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.432 kT | heat = -1.908 kT | DeltaE = -1.476 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.891 kT | heat = 33.713 kT | DeltaE = 34.605 timestep = 1.500 fs | nsteps = 512 | pseudowork = 3.057 kT | heat = -3.588 kT | DeltaE = -0.530 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.910 kT | heat = 42.056 kT | DeltaE = 42.964 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.118 kT | heat = -12.065 kT | DeltaE = -11.949 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.153 kT | heat = -53.790 kT | DeltaE = -53.948 20.092 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.061 kT | heat = 1.230 kT | DeltaE = 1.291 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.037 kT | heat = 36.710 kT | DeltaE = 36.747 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.165 kT | heat = 24.988 kT | DeltaE = 24.822 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.056 kT | heat = 46.813 kT | DeltaE = 46.757 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.081 kT | heat = -5.705 kT | DeltaE = -5.625 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.565 kT | heat = 5.348 kT | DeltaE = 5.912 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.353 kT | heat = 41.928 kT | DeltaE = 42.281 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.286 kT | heat = 5.592 kT | DeltaE = 5.877 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.413 kT | heat = -22.332 kT | DeltaE = -21.921 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.342 kT | heat = -37.255 kT | DeltaE = -38.599 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.606 kT | heat = 35.143 kT | DeltaE = 33.531 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.336 kT | heat = 24.046 kT | DeltaE = 20.706 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.600 kT | heat = -28.082 kT | DeltaE = -32.685 20.443 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.148 kT | heat = 20.023 kT | DeltaE = 20.170 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.081 kT | heat = -2.540 kT | DeltaE = -2.460 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.315 kT | heat = -7.287 kT | DeltaE = -7.602 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.631 kT | heat = 22.956 kT | DeltaE = 22.326 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.460 kT | heat = 19.210 kT | DeltaE = 18.749 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.326 kT | heat = 4.687 kT | DeltaE = 4.361 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.045 kT | heat = 57.926 kT | DeltaE = 57.971 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.498 kT | heat = 35.034 kT | DeltaE = 34.537 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.740 kT | heat = 14.154 kT | DeltaE = 14.897 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.549 kT | heat = 11.712 kT | DeltaE = 10.164 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.003 kT | heat = 37.950 kT | DeltaE = 38.955 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.099 kT | heat = 47.408 kT | DeltaE = 49.510 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.933 kT | heat = 15.288 kT | DeltaE = 18.226 20.077 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.134 kT | heat = 19.485 kT | DeltaE = 19.619 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.176 kT | heat = 10.809 kT | DeltaE = 10.984 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.385 kT | heat = -9.249 kT | DeltaE = -9.635 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.206 kT | heat = 2.849 kT | DeltaE = 2.643 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.470 kT | heat = -10.761 kT | DeltaE = -10.291 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.162 kT | heat = 30.941 kT | DeltaE = 31.104 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.017 kT | heat = 17.227 kT | DeltaE = 17.244 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.335 kT | heat = -6.127 kT | DeltaE = -3.791 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.524 kT | heat = -16.581 kT | DeltaE = -13.058 timestep = 3.000 fs | nsteps = 512 | pseudowork = 5.297 kT | heat = 108.988 kT | DeltaE = 114.281 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 6.036 kT | heat = -47.867 kT | DeltaE = -41.835 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 9.163 kT | heat = 44.017 kT | DeltaE = 53.183 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 13.229 kT | heat = -16.334 kT | DeltaE = -3.098 20.082 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.344 kT | heat = -21.706 kT | DeltaE = -22.050 timestep = 4.000 fs | nsteps = 2 | pseudowork = -1.129 kT | heat = -18.725 kT | DeltaE = -19.854 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.340 kT | heat = 47.785 kT | DeltaE = 47.445 timestep = 4.000 fs | nsteps = 8 | pseudowork = 2.602 kT | heat = 75.679 kT | DeltaE = 78.281 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.675 kT | heat = 11.460 kT | DeltaE = 12.134 timestep = 4.000 fs | nsteps = 32 | pseudowork = -1.120 kT | heat = -20.704 kT | DeltaE = -21.825 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.327 kT | heat = 11.254 kT | DeltaE = 15.581 timestep = 4.000 fs | nsteps = 128 | pseudowork = -0.750 kT | heat = 59.715 kT | DeltaE = 58.966 timestep = 4.000 fs | nsteps = 256 | pseudowork = -4.217 kT | heat = 19.547 kT | DeltaE = 15.330 timestep = 4.000 fs | nsteps = 512 | pseudowork = -0.730 kT | heat = 89.965 kT | DeltaE = 89.237 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 5.716 kT | heat = -1.537 kT | DeltaE = 4.183 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 16.608 kT | heat = 38.617 kT | DeltaE = 55.230 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 39.646 kT | heat = 39.284 kT | DeltaE = 78.937 20.442 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.126 kT | heat = 36.872 kT | DeltaE = 36.997 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.727 kT | heat = 20.637 kT | DeltaE = 19.910 timestep = 5.000 fs | nsteps = 4 | pseudowork = -2.122 kT | heat = -20.041 kT | DeltaE = -22.164 timestep = 5.000 fs | nsteps = 8 | pseudowork = -1.623 kT | heat = -6.838 kT | DeltaE = -8.462 timestep = 5.000 fs | nsteps = 16 | pseudowork = -0.310 kT | heat = 2.342 kT | DeltaE = 2.031 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.596 kT | heat = 32.043 kT | DeltaE = 36.639 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.027 kT | heat = 88.795 kT | DeltaE = 92.821 timestep = 5.000 fs | nsteps = 128 | pseudowork = 5.172 kT | heat = 92.398 kT | DeltaE = 97.570 timestep = 5.000 fs | nsteps = 256 | pseudowork = 11.553 kT | heat = 101.338 kT | DeltaE = 112.891 timestep = 5.000 fs | nsteps = 512 | pseudowork = 21.200 kT | heat = 73.406 kT | DeltaE = 94.607 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 32.651 kT | heat = -82.659 kT | DeltaE = -50.006 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 64.982 kT | heat = -15.473 kT | DeltaE = 49.515 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 142.265 kT | heat = -201.819 kT | DeltaE = -59.547 20.063 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.686 kT | heat = 3.946 kT | DeltaE = 7.631 timestep = 6.000 fs | nsteps = 2 | pseudowork = -1.503 kT | heat = -5.486 kT | DeltaE = -6.989 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.670 kT | heat = 38.698 kT | DeltaE = 42.367 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.630 kT | heat = 5.413 kT | DeltaE = 9.042 timestep = 6.000 fs | nsteps = 16 | pseudowork = 2.357 kT | heat = -65.297 kT | DeltaE = -62.941 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.361 kT | heat = 36.091 kT | DeltaE = 47.452 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.609 kT | heat = 55.542 kT | DeltaE = 71.151 timestep = 6.000 fs | nsteps = 128 | pseudowork = 25.037 kT | heat = 49.510 kT | DeltaE = 74.549 timestep = 6.000 fs | nsteps = 256 | pseudowork = 53.715 kT | heat = 29.859 kT | DeltaE = 83.575 timestep = 6.000 fs | nsteps = 512 | pseudowork = 98.217 kT | heat = -35.984 kT | DeltaE = 62.234 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 156.968 kT | heat = -154.351 kT | DeltaE = 2.620 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 274.904 kT | heat = -242.111 kT | DeltaE = 32.795 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 520.619 kT | heat = -440.578 kT | DeltaE = 80.046 20.080 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.270 kT | heat = 3.079 kT | DeltaE = 9.350 timestep = 7.000 fs | nsteps = 2 | pseudowork = 3.968 kT | heat = 41.302 kT | DeltaE = 45.270 timestep = 7.000 fs | nsteps = 4 | pseudowork = 11.706 kT | heat = 61.601 kT | DeltaE = 73.307 timestep = 7.000 fs | nsteps = 8 | pseudowork = 4.187 kT | heat = 39.530 kT | DeltaE = 43.717 timestep = 7.000 fs | nsteps = 16 | pseudowork = 12.084 kT | heat = 36.280 kT | DeltaE = 48.365 timestep = 7.000 fs | nsteps = 32 | pseudowork = 14.467 kT | heat = -4.439 kT | DeltaE = 10.029 timestep = 7.000 fs | nsteps = 64 | pseudowork = 27.910 kT | heat = 38.787 kT | DeltaE = 66.697 timestep = 7.000 fs | nsteps = 128 | pseudowork = 63.329 kT | heat = -25.008 kT | DeltaE = 38.321 timestep = 7.000 fs | nsteps = 256 | pseudowork = 104.237 kT | heat = 13.029 kT | DeltaE = 117.268 timestep = 7.000 fs | nsteps = 512 | pseudowork = 195.851 kT | heat = -123.343 kT | DeltaE = 72.509 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 385.547 kT | heat = -235.339 kT | DeltaE = 150.209 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 730.855 kT | heat = -683.666 kT | DeltaE = 47.194 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1473.288 kT | heat = -1371.713 kT | DeltaE = 101.583 20.493 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.065 kT | heat = 36.109 kT | DeltaE = 52.174 timestep = 8.000 fs | nsteps = 2 | pseudowork = 17.446 kT | heat = 48.266 kT | DeltaE = 65.712 timestep = 8.000 fs | nsteps = 4 | pseudowork = 16.805 kT | heat = 113.187 kT | DeltaE = 129.992 timestep = 8.000 fs | nsteps = 8 | pseudowork = 14.644 kT | heat = 65.992 kT | DeltaE = 80.636 timestep = 8.000 fs | nsteps = 16 | pseudowork = 43.026 kT | heat = 52.769 kT | DeltaE = 95.794 timestep = 8.000 fs | nsteps = 32 | pseudowork = 62.621 kT | heat = 24.467 kT | DeltaE = 87.088 timestep = 8.000 fs | nsteps = 64 | pseudowork = 105.791 kT | heat = -78.159 kT | DeltaE = 27.631 timestep = 8.000 fs | nsteps = 128 | pseudowork = 156.436 kT | heat = -79.573 kT | DeltaE = 76.863 timestep = 8.000 fs | nsteps = 256 | pseudowork = 281.646 kT | heat = -127.597 kT | DeltaE = 154.050 timestep = 8.000 fs | nsteps = 512 | pseudowork = 512.800 kT | heat = -308.273 kT | DeltaE = 204.529 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 982.264 kT | heat = -776.722 kT | DeltaE = 205.547 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1948.851 kT | heat = -1766.054 kT | DeltaE = 182.801 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3911.322 kT | heat = -3789.315 kT | DeltaE = 122.011 20.098 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 32.745 kT | heat = 53.758 kT | DeltaE = 86.503 timestep = 9.000 fs | nsteps = 2 | pseudowork = 25.332 kT | heat = 14.627 kT | DeltaE = 39.960 timestep = 9.000 fs | nsteps = 4 | pseudowork = 50.158 kT | heat = 61.241 kT | DeltaE = 111.399 timestep = 9.000 fs | nsteps = 8 | pseudowork = 62.799 kT | heat = 50.794 kT | DeltaE = 113.593 timestep = 9.000 fs | nsteps = 16 | pseudowork = 110.076 kT | heat = 129.884 kT | DeltaE = 239.960 timestep = 9.000 fs | nsteps = 32 | pseudowork = 121.518 kT | heat = 108.168 kT | DeltaE = 229.686 timestep = 9.000 fs | nsteps = 64 | pseudowork = 259.943 kT | heat = -32.522 kT | DeltaE = 227.420 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.015 s 243.050 s elapsed this iteration GHMC sample 133 / 1000 | accepted 9877 / 10000 (98.770 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.012 kT | heat = -0.161 kT | DeltaE = -0.149 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.040 kT | heat = -10.893 kT | DeltaE = -10.853 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.078 kT | heat = -28.364 kT | DeltaE = -28.287 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.122 kT | heat = -31.003 kT | DeltaE = -30.883 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.133 kT | heat = -19.963 kT | DeltaE = -19.831 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.084 kT | heat = -1.177 kT | DeltaE = -1.262 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.476 kT | heat = -28.494 kT | DeltaE = -28.020 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.742 kT | heat = 9.745 kT | DeltaE = 10.486 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.680 kT | heat = 47.336 kT | DeltaE = 48.015 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.351 kT | heat = 9.374 kT | DeltaE = 12.723 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.626 kT | heat = 3.335 kT | DeltaE = 9.960 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.863 kT | heat = -57.316 kT | DeltaE = -45.451 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 25.673 kT | heat = -109.458 kT | DeltaE = -83.781 20.051 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.007 kT | heat = -16.795 kT | DeltaE = -16.788 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.044 kT | heat = -14.175 kT | DeltaE = -14.132 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.118 kT | heat = -25.521 kT | DeltaE = -25.404 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.081 kT | heat = -2.823 kT | DeltaE = -2.743 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.004 kT | heat = 1.294 kT | DeltaE = 1.297 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.030 kT | heat = -23.598 kT | DeltaE = -23.569 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.334 kT | heat = 8.385 kT | DeltaE = 8.719 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.190 kT | heat = -17.233 kT | DeltaE = -17.044 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.706 kT | heat = 38.589 kT | DeltaE = 40.294 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.151 kT | heat = 30.351 kT | DeltaE = 32.499 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 4.326 kT | heat = 30.858 kT | DeltaE = 35.184 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 6.782 kT | heat = -46.770 kT | DeltaE = -39.989 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 10.421 kT | heat = -1.896 kT | DeltaE = 8.530 20.179 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.021 kT | heat = -17.797 kT | DeltaE = -17.777 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.057 kT | heat = 2.297 kT | DeltaE = 2.354 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.157 kT | heat = -0.978 kT | DeltaE = -0.821 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.059 kT | heat = 41.157 kT | DeltaE = 41.097 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.265 kT | heat = 13.618 kT | DeltaE = 13.883 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.153 kT | heat = 32.971 kT | DeltaE = 33.124 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.333 kT | heat = 34.689 kT | DeltaE = 35.022 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.117 kT | heat = -24.545 kT | DeltaE = -24.428 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.136 kT | heat = 53.495 kT | DeltaE = 53.631 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.342 kT | heat = -42.121 kT | DeltaE = -41.782 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.030 kT | heat = -40.004 kT | DeltaE = -41.039 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.365 kT | heat = -9.785 kT | DeltaE = -13.156 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -9.562 kT | heat = 23.272 kT | DeltaE = 13.705 20.078 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.064 kT | heat = -24.117 kT | DeltaE = -24.053 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.140 kT | heat = 1.256 kT | DeltaE = 1.396 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.099 kT | heat = 13.626 kT | DeltaE = 13.725 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.251 kT | heat = -11.811 kT | DeltaE = -12.063 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.452 kT | heat = 16.108 kT | DeltaE = 15.655 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.650 kT | heat = 20.369 kT | DeltaE = 19.718 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.528 kT | heat = 68.626 kT | DeltaE = 68.096 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.123 kT | heat = -16.759 kT | DeltaE = -16.882 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.115 kT | heat = -20.638 kT | DeltaE = -20.524 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.453 kT | heat = -61.144 kT | DeltaE = -63.596 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.006 kT | heat = 30.931 kT | DeltaE = 28.928 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.482 kT | heat = -9.498 kT | DeltaE = -12.978 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -7.298 kT | heat = -37.502 kT | DeltaE = -44.801 20.438 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.038 kT | heat = 4.500 kT | DeltaE = 4.539 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.049 kT | heat = 1.845 kT | DeltaE = 1.893 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.112 kT | heat = -13.745 kT | DeltaE = -13.634 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.537 kT | heat = 21.514 kT | DeltaE = 22.051 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.119 kT | heat = 59.533 kT | DeltaE = 59.652 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.667 kT | heat = -46.257 kT | DeltaE = -46.925 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.788 kT | heat = -87.488 kT | DeltaE = -88.277 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.851 kT | heat = -4.964 kT | DeltaE = -4.114 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.101 kT | heat = -0.513 kT | DeltaE = -0.615 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.253 kT | heat = -27.101 kT | DeltaE = -28.355 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.930 kT | heat = 47.575 kT | DeltaE = 46.641 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.212 kT | heat = -60.896 kT | DeltaE = -58.686 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.589 kT | heat = -5.630 kT | DeltaE = -3.043 20.120 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.495 kT | heat = 33.829 kT | DeltaE = 34.324 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.982 kT | heat = 10.101 kT | DeltaE = 11.082 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.289 kT | heat = 13.748 kT | DeltaE = 14.036 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.464 kT | heat = 15.660 kT | DeltaE = 16.124 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.149 kT | heat = -25.457 kT | DeltaE = -25.308 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.543 kT | heat = -5.454 kT | DeltaE = -4.913 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.534 kT | heat = 8.928 kT | DeltaE = 10.461 timestep = 3.000 fs | nsteps = 128 | pseudowork = 3.680 kT | heat = 0.522 kT | DeltaE = 4.201 timestep = 3.000 fs | nsteps = 256 | pseudowork = 4.015 kT | heat = -16.935 kT | DeltaE = -12.922 timestep = 3.000 fs | nsteps = 512 | pseudowork = 7.963 kT | heat = 33.947 kT | DeltaE = 41.910 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 5.956 kT | heat = 72.224 kT | DeltaE = 78.181 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -0.073 kT | heat = -107.081 kT | DeltaE = -107.148 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 6.881 kT | heat = 9.044 kT | DeltaE = 15.931 20.066 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.956 kT | heat = 40.024 kT | DeltaE = 40.980 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.087 kT | heat = 37.674 kT | DeltaE = 39.762 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.771 kT | heat = 51.493 kT | DeltaE = 52.264 timestep = 4.000 fs | nsteps = 8 | pseudowork = 4.483 kT | heat = 31.645 kT | DeltaE = 36.128 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.984 kT | heat = -11.975 kT | DeltaE = -9.991 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.284 kT | heat = -29.638 kT | DeltaE = -27.354 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.814 kT | heat = -12.472 kT | DeltaE = -9.657 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.688 kT | heat = 26.509 kT | DeltaE = 30.196 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.147 kT | heat = -90.187 kT | DeltaE = -86.040 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.533 kT | heat = -12.197 kT | DeltaE = -5.664 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.474 kT | heat = 4.855 kT | DeltaE = 15.330 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 15.573 kT | heat = 77.211 kT | DeltaE = 92.786 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 51.887 kT | heat = -63.912 kT | DeltaE = -12.023 20.413 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.230 kT | heat = 13.795 kT | DeltaE = 16.025 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.265 kT | heat = 5.574 kT | DeltaE = 7.839 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.185 kT | heat = -36.979 kT | DeltaE = -35.794 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.473 kT | heat = -35.476 kT | DeltaE = -32.003 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.499 kT | heat = -23.569 kT | DeltaE = -21.070 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.283 kT | heat = 42.784 kT | DeltaE = 46.068 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.088 kT | heat = -29.002 kT | DeltaE = -23.914 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.270 kT | heat = 31.980 kT | DeltaE = 43.251 timestep = 5.000 fs | nsteps = 256 | pseudowork = 18.714 kT | heat = -84.057 kT | DeltaE = -65.341 timestep = 5.000 fs | nsteps = 512 | pseudowork = 29.946 kT | heat = -16.240 kT | DeltaE = 13.707 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 58.167 kT | heat = -67.071 kT | DeltaE = -8.904 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 107.229 kT | heat = -87.232 kT | DeltaE = 19.993 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 203.466 kT | heat = -175.571 kT | DeltaE = 27.888 20.140 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 7.460 kT | heat = 24.431 kT | DeltaE = 31.890 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.833 kT | heat = 55.306 kT | DeltaE = 63.139 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.248 kT | heat = 83.589 kT | DeltaE = 89.837 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.224 kT | heat = 81.536 kT | DeltaE = 86.761 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.634 kT | heat = 63.786 kT | DeltaE = 72.420 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.351 kT | heat = 56.132 kT | DeltaE = 67.483 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.096 kT | heat = -2.864 kT | DeltaE = 10.233 timestep = 6.000 fs | nsteps = 128 | pseudowork = 18.547 kT | heat = 10.269 kT | DeltaE = 28.817 timestep = 6.000 fs | nsteps = 256 | pseudowork = 29.560 kT | heat = 85.509 kT | DeltaE = 115.071 timestep = 6.000 fs | nsteps = 512 | pseudowork = 56.978 kT | heat = -63.448 kT | DeltaE = -6.467 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 139.949 kT | heat = -127.297 kT | DeltaE = 12.653 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 284.271 kT | heat = -285.011 kT | DeltaE = -0.746 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 526.032 kT | heat = -524.016 kT | DeltaE = 2.010 20.083 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.600 kT | heat = 14.804 kT | DeltaE = 23.403 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.338 kT | heat = -25.393 kT | DeltaE = -17.055 timestep = 7.000 fs | nsteps = 4 | pseudowork = 11.355 kT | heat = 37.347 kT | DeltaE = 48.702 timestep = 7.000 fs | nsteps = 8 | pseudowork = 20.561 kT | heat = 51.214 kT | DeltaE = 71.775 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.443 kT | heat = 59.461 kT | DeltaE = 77.904 timestep = 7.000 fs | nsteps = 32 | pseudowork = 33.875 kT | heat = 28.983 kT | DeltaE = 62.858 timestep = 7.000 fs | nsteps = 64 | pseudowork = 32.108 kT | heat = -26.373 kT | DeltaE = 5.734 timestep = 7.000 fs | nsteps = 128 | pseudowork = 57.078 kT | heat = 2.853 kT | DeltaE = 59.930 timestep = 7.000 fs | nsteps = 256 | pseudowork = 92.622 kT | heat = -81.764 kT | DeltaE = 10.858 timestep = 7.000 fs | nsteps = 512 | pseudowork = 173.737 kT | heat = -121.002 kT | DeltaE = 52.733 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 341.634 kT | heat = -298.502 kT | DeltaE = 43.129 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 725.500 kT | heat = -668.514 kT | DeltaE = 56.985 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1504.836 kT | heat = -1433.637 kT | DeltaE = 71.199 20.435 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.544 kT | heat = 13.880 kT | DeltaE = 30.423 timestep = 8.000 fs | nsteps = 2 | pseudowork = 17.619 kT | heat = 56.107 kT | DeltaE = 73.725 timestep = 8.000 fs | nsteps = 4 | pseudowork = 36.477 kT | heat = 96.081 kT | DeltaE = 132.558 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.406 kT | heat = 38.656 kT | DeltaE = 69.062 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.216 kT | heat = 51.720 kT | DeltaE = 89.936 timestep = 8.000 fs | nsteps = 32 | pseudowork = 65.700 kT | heat = 51.348 kT | DeltaE = 117.047 timestep = 8.000 fs | nsteps = 64 | pseudowork = 109.149 kT | heat = -26.875 kT | DeltaE = 82.273 timestep = 8.000 fs | nsteps = 128 | pseudowork = 130.715 kT | heat = 1.895 kT | DeltaE = 132.610 timestep = 8.000 fs | nsteps = 256 | pseudowork = 269.677 kT | heat = -208.812 kT | DeltaE = 60.866 timestep = 8.000 fs | nsteps = 512 | pseudowork = 582.786 kT | heat = -514.236 kT | DeltaE = 68.552 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1085.634 kT | heat = -988.424 kT | DeltaE = 97.214 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2036.570 kT | heat = -1947.012 kT | DeltaE = 89.562 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4009.279 kT | heat = -3923.672 kT | DeltaE = 85.619 20.116 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 46.025 kT | heat = 82.154 kT | DeltaE = 128.178 timestep = 9.000 fs | nsteps = 2 | pseudowork = 44.320 kT | heat = 75.684 kT | DeltaE = 120.004 timestep = 9.000 fs | nsteps = 4 | pseudowork = 54.316 kT | heat = 162.964 kT | DeltaE = 217.279 timestep = 9.000 fs | nsteps = 8 | pseudowork = 62.006 kT | heat = 121.119 kT | DeltaE = 183.125 timestep = 9.000 fs | nsteps = 16 | pseudowork = 74.521 kT | heat = -8.468 kT | DeltaE = 66.052 timestep = 9.000 fs | nsteps = 32 | pseudowork = 136.453 kT | heat = 46.935 kT | DeltaE = 183.386 timestep = 9.000 fs | nsteps = 64 | pseudowork = 215.612 kT | heat = -67.347 kT | DeltaE = 148.263 timestep = 9.000 fs | nsteps = 128 | pseudowork = 391.008 kT | heat = -190.565 kT | DeltaE = 200.443 timestep = 9.000 fs | nsteps = 256 | pseudowork = 775.662 kT | heat = -645.286 kT | DeltaE = 130.375 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.985 s 242.666 s elapsed this iteration GHMC sample 134 / 1000 | accepted 9880 / 10000 (98.800 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.023 kT | heat = 15.723 kT | DeltaE = 15.746 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.044 kT | heat = 16.548 kT | DeltaE = 16.592 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.082 kT | heat = 12.823 kT | DeltaE = 12.905 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.150 kT | heat = -13.148 kT | DeltaE = -12.998 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.347 kT | heat = -6.542 kT | DeltaE = -6.195 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.777 kT | heat = 33.374 kT | DeltaE = 34.151 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.512 kT | heat = 47.942 kT | DeltaE = 49.453 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.442 kT | heat = 6.591 kT | DeltaE = 8.033 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.796 kT | heat = 11.326 kT | DeltaE = 14.121 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.083 kT | heat = -38.517 kT | DeltaE = -33.433 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.042 kT | heat = -70.214 kT | DeltaE = -63.171 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 16.820 kT | heat = -52.094 kT | DeltaE = -35.271 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 29.504 kT | heat = -9.302 kT | DeltaE = 20.204 20.013 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.026 kT | heat = 3.814 kT | DeltaE = 3.839 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.054 kT | heat = -11.555 kT | DeltaE = -11.500 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.094 kT | heat = -6.636 kT | DeltaE = -6.542 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.165 kT | heat = -4.578 kT | DeltaE = -4.412 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.227 kT | heat = -6.753 kT | DeltaE = -6.525 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.231 kT | heat = 9.901 kT | DeltaE = 10.132 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.176 kT | heat = 32.030 kT | DeltaE = 32.207 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.294 kT | heat = 12.661 kT | DeltaE = 12.368 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.587 kT | heat = -13.126 kT | DeltaE = -12.537 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.367 kT | heat = 33.148 kT | DeltaE = 33.518 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.764 kT | heat = -48.691 kT | DeltaE = -46.927 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.060 kT | heat = -17.164 kT | DeltaE = -17.104 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -2.075 kT | heat = 83.984 kT | DeltaE = 81.902 20.025 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.043 kT | heat = 20.412 kT | DeltaE = 20.456 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.072 kT | heat = 8.095 kT | DeltaE = 8.167 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.158 kT | heat = -4.200 kT | DeltaE = -4.042 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.060 kT | heat = 21.788 kT | DeltaE = 21.848 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.545 kT | heat = 79.918 kT | DeltaE = 80.463 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.140 kT | heat = 13.637 kT | DeltaE = 13.777 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.208 kT | heat = 42.080 kT | DeltaE = 42.289 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.567 kT | heat = 40.794 kT | DeltaE = 41.362 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.136 kT | heat = 36.878 kT | DeltaE = 36.745 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.649 kT | heat = 131.102 kT | DeltaE = 131.755 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.382 kT | heat = 15.260 kT | DeltaE = 15.647 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.087 kT | heat = 0.558 kT | DeltaE = -0.528 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.727 kT | heat = -14.996 kT | DeltaE = -16.707 20.424 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.089 kT | heat = 0.185 kT | DeltaE = 0.274 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.130 kT | heat = 5.245 kT | DeltaE = 5.376 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.197 kT | heat = 7.042 kT | DeltaE = 7.239 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.022 kT | heat = 6.467 kT | DeltaE = 6.445 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.746 kT | heat = 5.073 kT | DeltaE = 5.819 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.162 kT | heat = 66.538 kT | DeltaE = 66.700 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.421 kT | heat = 75.269 kT | DeltaE = 75.689 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.187 kT | heat = 103.650 kT | DeltaE = 103.462 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.756 kT | heat = 64.602 kT | DeltaE = 65.359 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.274 kT | heat = 74.852 kT | DeltaE = 75.127 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 1.332 kT | heat = 21.469 kT | DeltaE = 22.798 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.495 kT | heat = 5.602 kT | DeltaE = 5.109 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 0.888 kT | heat = 76.370 kT | DeltaE = 77.262 20.060 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.121 kT | heat = 15.007 kT | DeltaE = 15.129 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.085 kT | heat = 33.248 kT | DeltaE = 33.332 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.116 kT | heat = 10.576 kT | DeltaE = 10.692 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.111 kT | heat = 17.830 kT | DeltaE = 17.941 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.389 kT | heat = 36.709 kT | DeltaE = 37.099 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.366 kT | heat = 57.262 kT | DeltaE = 57.628 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.853 kT | heat = 2.034 kT | DeltaE = 1.181 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.896 kT | heat = -71.761 kT | DeltaE = -73.657 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.451 kT | heat = 61.789 kT | DeltaE = 61.338 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.309 kT | heat = 33.520 kT | DeltaE = 33.207 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.981 kT | heat = 32.996 kT | DeltaE = 31.012 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -4.748 kT | heat = 22.989 kT | DeltaE = 18.238 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -1.417 kT | heat = 30.811 kT | DeltaE = 29.392 20.061 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.235 kT | heat = -17.959 kT | DeltaE = -17.723 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.505 kT | heat = -11.613 kT | DeltaE = -11.107 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.263 kT | heat = -28.117 kT | DeltaE = -27.853 timestep = 3.000 fs | nsteps = 8 | pseudowork = 2.176 kT | heat = 69.389 kT | DeltaE = 71.566 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.222 kT | heat = 41.918 kT | DeltaE = 43.141 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.297 kT | heat = 53.720 kT | DeltaE = 55.017 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.261 kT | heat = 19.742 kT | DeltaE = 19.482 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.642 kT | heat = 26.330 kT | DeltaE = 26.974 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.322 kT | heat = 2.415 kT | DeltaE = 3.741 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.246 kT | heat = 19.928 kT | DeltaE = 23.178 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.600 kT | heat = 83.920 kT | DeltaE = 88.524 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.816 kT | heat = 52.599 kT | DeltaE = 60.421 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 11.221 kT | heat = 21.393 kT | DeltaE = 32.614 20.420 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.187 kT | heat = 5.670 kT | DeltaE = 5.857 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.239 kT | heat = 19.327 kT | DeltaE = 19.566 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.789 kT | heat = 7.700 kT | DeltaE = 9.489 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.722 kT | heat = 64.590 kT | DeltaE = 66.313 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.596 kT | heat = -21.453 kT | DeltaE = -22.049 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.741 kT | heat = 14.849 kT | DeltaE = 14.109 timestep = 4.000 fs | nsteps = 64 | pseudowork = -0.343 kT | heat = 29.834 kT | DeltaE = 29.492 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.309 kT | heat = -25.089 kT | DeltaE = -23.779 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.682 kT | heat = 52.634 kT | DeltaE = 55.318 timestep = 4.000 fs | nsteps = 512 | pseudowork = 1.824 kT | heat = -46.033 kT | DeltaE = -44.207 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 0.184 kT | heat = -49.648 kT | DeltaE = -49.466 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 15.802 kT | heat = 40.441 kT | DeltaE = 56.245 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 44.315 kT | heat = 15.937 kT | DeltaE = 60.258 20.082 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.748 kT | heat = 39.096 kT | DeltaE = 39.844 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.920 kT | heat = 39.388 kT | DeltaE = 41.309 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.594 kT | heat = 45.833 kT | DeltaE = 49.426 timestep = 5.000 fs | nsteps = 8 | pseudowork = 6.290 kT | heat = 79.631 kT | DeltaE = 85.922 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.784 kT | heat = 48.653 kT | DeltaE = 52.437 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.699 kT | heat = 70.282 kT | DeltaE = 75.982 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.882 kT | heat = 91.536 kT | DeltaE = 99.420 timestep = 5.000 fs | nsteps = 128 | pseudowork = 14.270 kT | heat = 24.705 kT | DeltaE = 38.976 timestep = 5.000 fs | nsteps = 256 | pseudowork = 17.572 kT | heat = 91.262 kT | DeltaE = 108.835 timestep = 5.000 fs | nsteps = 512 | pseudowork = 27.915 kT | heat = 107.338 kT | DeltaE = 135.254 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 53.429 kT | heat = 29.290 kT | DeltaE = 82.719 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 89.486 kT | heat = -91.433 kT | DeltaE = -1.950 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 180.521 kT | heat = -162.997 kT | DeltaE = 17.520 20.095 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.067 kT | heat = -13.653 kT | DeltaE = -8.586 timestep = 6.000 fs | nsteps = 2 | pseudowork = 1.167 kT | heat = -8.076 kT | DeltaE = -6.908 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.841 kT | heat = 48.603 kT | DeltaE = 54.444 timestep = 6.000 fs | nsteps = 8 | pseudowork = 2.453 kT | heat = 20.850 kT | DeltaE = 23.304 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.682 kT | heat = 81.687 kT | DeltaE = 91.370 timestep = 6.000 fs | nsteps = 32 | pseudowork = 8.213 kT | heat = 55.768 kT | DeltaE = 63.982 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.489 kT | heat = 134.294 kT | DeltaE = 148.784 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.845 kT | heat = 26.276 kT | DeltaE = 54.122 timestep = 6.000 fs | nsteps = 256 | pseudowork = 55.363 kT | heat = 49.618 kT | DeltaE = 104.983 timestep = 6.000 fs | nsteps = 512 | pseudowork = 84.137 kT | heat = 23.181 kT | DeltaE = 107.320 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 161.187 kT | heat = -84.431 kT | DeltaE = 76.756 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 296.449 kT | heat = -148.053 kT | DeltaE = 148.397 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 579.974 kT | heat = -520.947 kT | DeltaE = 59.028 20.455 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 13.882 kT | heat = 48.131 kT | DeltaE = 62.014 timestep = 7.000 fs | nsteps = 2 | pseudowork = 16.840 kT | heat = 69.338 kT | DeltaE = 86.178 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.978 kT | heat = 51.116 kT | DeltaE = 65.094 timestep = 7.000 fs | nsteps = 8 | pseudowork = 14.531 kT | heat = 131.881 kT | DeltaE = 146.413 timestep = 7.000 fs | nsteps = 16 | pseudowork = 22.117 kT | heat = 117.367 kT | DeltaE = 139.484 timestep = 7.000 fs | nsteps = 32 | pseudowork = 33.143 kT | heat = 150.661 kT | DeltaE = 183.804 timestep = 7.000 fs | nsteps = 64 | pseudowork = 36.363 kT | heat = 157.666 kT | DeltaE = 194.030 timestep = 7.000 fs | nsteps = 128 | pseudowork = 63.337 kT | heat = 185.819 kT | DeltaE = 249.156 timestep = 7.000 fs | nsteps = 256 | pseudowork = 89.869 kT | heat = 39.776 kT | DeltaE = 129.645 timestep = 7.000 fs | nsteps = 512 | pseudowork = 169.092 kT | heat = -48.610 kT | DeltaE = 120.482 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 334.701 kT | heat = -188.225 kT | DeltaE = 146.475 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 653.759 kT | heat = -486.871 kT | DeltaE = 166.887 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1313.995 kT | heat = -1208.359 kT | DeltaE = 105.638 20.086 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 14.232 kT | heat = 31.268 kT | DeltaE = 45.500 timestep = 8.000 fs | nsteps = 2 | pseudowork = 17.256 kT | heat = 99.758 kT | DeltaE = 117.014 timestep = 8.000 fs | nsteps = 4 | pseudowork = 19.474 kT | heat = 55.029 kT | DeltaE = 74.503 timestep = 8.000 fs | nsteps = 8 | pseudowork = 21.250 kT | heat = 121.120 kT | DeltaE = 142.370 timestep = 8.000 fs | nsteps = 16 | pseudowork = 32.132 kT | heat = 114.360 kT | DeltaE = 146.491 timestep = 8.000 fs | nsteps = 32 | pseudowork = 54.572 kT | heat = 89.456 kT | DeltaE = 144.029 timestep = 8.000 fs | nsteps = 64 | pseudowork = 76.082 kT | heat = 42.060 kT | DeltaE = 118.142 timestep = 8.000 fs | nsteps = 128 | pseudowork = 139.737 kT | heat = -24.565 kT | DeltaE = 115.172 timestep = 8.000 fs | nsteps = 256 | pseudowork = 240.418 kT | heat = -86.810 kT | DeltaE = 153.610 timestep = 8.000 fs | nsteps = 512 | pseudowork = 490.653 kT | heat = -357.117 kT | DeltaE = 133.538 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 979.076 kT | heat = -844.403 kT | DeltaE = 134.673 timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.085 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 37.895 kT | heat = 44.039 kT | DeltaE = 81.935 timestep = 9.000 fs | nsteps = 2 | pseudowork = 27.656 kT | heat = 59.992 kT | DeltaE = 87.648 timestep = 9.000 fs | nsteps = 4 | pseudowork = 47.947 kT | heat = 48.493 kT | DeltaE = 96.440 timestep = 9.000 fs | nsteps = 8 | pseudowork = 73.115 kT | heat = 134.735 kT | DeltaE = 207.850 timestep = 9.000 fs | nsteps = 16 | pseudowork = 86.794 kT | heat = 109.439 kT | DeltaE = 196.233 timestep = 9.000 fs | nsteps = 32 | pseudowork = 159.002 kT | heat = 112.589 kT | DeltaE = 271.591 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.324 s 242.390 s elapsed this iteration GHMC sample 135 / 1000 | accepted 9886 / 10000 (98.860 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.048 kT | heat = -5.114 kT | DeltaE = -5.066 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.090 kT | heat = -10.634 kT | DeltaE = -10.545 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.164 kT | heat = -17.779 kT | DeltaE = -17.615 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.295 kT | heat = -6.949 kT | DeltaE = -6.655 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.560 kT | heat = -3.444 kT | DeltaE = -2.884 timestep = 0.500 fs | nsteps = 32 | pseudowork = 1.080 kT | heat = -1.560 kT | DeltaE = -0.479 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.457 kT | heat = -50.769 kT | DeltaE = -49.312 timestep = 0.500 fs | nsteps = 128 | pseudowork = 2.214 kT | heat = -1.243 kT | DeltaE = 0.973 timestep = 0.500 fs | nsteps = 256 | pseudowork = 3.739 kT | heat = 8.680 kT | DeltaE = 12.418 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.012 kT | heat = 31.078 kT | DeltaE = 35.088 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.345 kT | heat = -2.076 kT | DeltaE = 6.268 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.938 kT | heat = -10.058 kT | DeltaE = 5.880 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 29.631 kT | heat = 9.549 kT | DeltaE = 39.178 20.094 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.063 kT | heat = 3.647 kT | DeltaE = 3.710 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.118 kT | heat = 0.209 kT | DeltaE = 0.326 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.260 kT | heat = 4.930 kT | DeltaE = 5.190 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.444 kT | heat = 10.548 kT | DeltaE = 10.992 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.484 kT | heat = -23.387 kT | DeltaE = -22.904 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.429 kT | heat = 19.523 kT | DeltaE = 19.952 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.058 kT | heat = 82.466 kT | DeltaE = 82.407 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.185 kT | heat = 28.135 kT | DeltaE = 29.320 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.704 kT | heat = -2.163 kT | DeltaE = -0.458 timestep = 1.000 fs | nsteps = 512 | pseudowork = 3.030 kT | heat = -8.335 kT | DeltaE = -5.305 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.978 kT | heat = -34.071 kT | DeltaE = -30.096 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.829 kT | heat = -69.549 kT | DeltaE = -63.730 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.914 kT | heat = 8.821 kT | DeltaE = 15.733 20.077 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.075 kT | heat = 27.025 kT | DeltaE = 27.100 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.169 kT | heat = 7.329 kT | DeltaE = 7.497 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.252 kT | heat = -16.346 kT | DeltaE = -16.095 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.122 kT | heat = -4.091 kT | DeltaE = -3.970 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.310 kT | heat = -77.298 kT | DeltaE = -76.988 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.280 kT | heat = -56.972 kT | DeltaE = -57.253 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.200 kT | heat = -3.438 kT | DeltaE = -3.638 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.367 kT | heat = -50.503 kT | DeltaE = -50.869 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.244 kT | heat = -15.416 kT | DeltaE = -15.660 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.094 kT | heat = -51.831 kT | DeltaE = -51.923 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.534 kT | heat = -15.064 kT | DeltaE = -14.528 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.763 kT | heat = -8.078 kT | DeltaE = -9.831 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.952 kT | heat = -47.259 kT | DeltaE = -51.197 20.438 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.162 kT | heat = -17.965 kT | DeltaE = -17.803 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.318 kT | heat = -2.985 kT | DeltaE = -2.666 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.261 kT | heat = 15.797 kT | DeltaE = 16.058 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.052 kT | heat = 19.457 kT | DeltaE = 19.405 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.263 kT | heat = 5.683 kT | DeltaE = 5.420 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.153 kT | heat = -30.937 kT | DeltaE = -31.090 timestep = 2.000 fs | nsteps = 64 | pseudowork = -1.376 kT | heat = -76.844 kT | DeltaE = -78.220 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.464 kT | heat = -12.262 kT | DeltaE = -13.728 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.427 kT | heat = 6.099 kT | DeltaE = 5.671 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.138 kT | heat = 1.201 kT | DeltaE = 0.063 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.426 kT | heat = -47.479 kT | DeltaE = -49.906 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.127 kT | heat = -22.705 kT | DeltaE = -24.840 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -7.128 kT | heat = -31.953 kT | DeltaE = -39.085 20.097 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.351 kT | heat = 3.303 kT | DeltaE = 3.654 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.840 kT | heat = 28.712 kT | DeltaE = 29.553 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.744 kT | heat = 14.690 kT | DeltaE = 15.435 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.202 kT | heat = 4.545 kT | DeltaE = 4.344 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.710 kT | heat = -51.162 kT | DeltaE = -51.871 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.255 kT | heat = -18.536 kT | DeltaE = -18.281 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.319 kT | heat = -55.213 kT | DeltaE = -55.532 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.477 kT | heat = 74.176 kT | DeltaE = 74.653 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.630 kT | heat = -5.054 kT | DeltaE = -4.425 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.303 kT | heat = -4.513 kT | DeltaE = -4.816 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.391 kT | heat = 47.660 kT | DeltaE = 48.052 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.473 kT | heat = -17.516 kT | DeltaE = -17.987 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.033 kT | heat = -28.424 kT | DeltaE = -30.452 20.080 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.475 kT | heat = -10.588 kT | DeltaE = -10.114 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.534 kT | heat = -12.001 kT | DeltaE = -11.467 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.027 kT | heat = -16.797 kT | DeltaE = -16.825 timestep = 3.000 fs | nsteps = 8 | pseudowork = -1.128 kT | heat = -13.440 kT | DeltaE = -14.568 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.492 kT | heat = 40.690 kT | DeltaE = 41.182 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.447 kT | heat = -30.745 kT | DeltaE = -31.192 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.274 kT | heat = -50.188 kT | DeltaE = -49.914 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.172 kT | heat = 50.047 kT | DeltaE = 52.218 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.195 kT | heat = -15.111 kT | DeltaE = -13.916 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.915 kT | heat = -5.822 kT | DeltaE = -1.907 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.553 kT | heat = 70.072 kT | DeltaE = 74.626 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 6.364 kT | heat = 21.785 kT | DeltaE = 28.146 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 10.583 kT | heat = 59.810 kT | DeltaE = 70.392 20.448 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.236 kT | heat = -2.607 kT | DeltaE = -1.371 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.773 kT | heat = -39.234 kT | DeltaE = -37.461 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.762 kT | heat = -19.221 kT | DeltaE = -18.459 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.002 kT | heat = 2.757 kT | DeltaE = 3.759 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.295 kT | heat = 28.039 kT | DeltaE = 29.334 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.122 kT | heat = -33.641 kT | DeltaE = -33.762 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.858 kT | heat = 28.364 kT | DeltaE = 30.222 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.881 kT | heat = -27.420 kT | DeltaE = -26.539 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.309 kT | heat = 25.415 kT | DeltaE = 26.723 timestep = 4.000 fs | nsteps = 512 | pseudowork = 8.241 kT | heat = -17.078 kT | DeltaE = -8.838 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 18.759 kT | heat = 3.275 kT | DeltaE = 22.033 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 33.131 kT | heat = -55.311 kT | DeltaE = -22.185 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 56.209 kT | heat = -34.452 kT | DeltaE = 21.747 20.063 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.063 kT | heat = -39.942 kT | DeltaE = -37.879 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.527 kT | heat = -12.158 kT | DeltaE = -9.630 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.830 kT | heat = -12.311 kT | DeltaE = -11.481 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.647 kT | heat = 12.365 kT | DeltaE = 14.012 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.794 kT | heat = -2.778 kT | DeltaE = -0.983 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.078 kT | heat = 13.327 kT | DeltaE = 15.405 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.803 kT | heat = 91.612 kT | DeltaE = 99.415 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.728 kT | heat = 107.975 kT | DeltaE = 114.704 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.000 kT | heat = -7.759 kT | DeltaE = 5.241 timestep = 5.000 fs | nsteps = 512 | pseudowork = 22.031 kT | heat = 17.283 kT | DeltaE = 39.314 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 40.691 kT | heat = 26.492 kT | DeltaE = 67.185 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 73.878 kT | heat = -97.774 kT | DeltaE = -23.892 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 159.844 kT | heat = -177.751 kT | DeltaE = -17.907 20.056 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 6.365 kT | heat = 13.750 kT | DeltaE = 20.115 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.776 kT | heat = 5.692 kT | DeltaE = 12.468 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.765 kT | heat = 27.234 kT | DeltaE = 31.998 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.556 kT | heat = 13.051 kT | DeltaE = 16.606 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.881 kT | heat = 54.763 kT | DeltaE = 61.644 timestep = 6.000 fs | nsteps = 32 | pseudowork = 13.462 kT | heat = 24.081 kT | DeltaE = 37.543 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.271 kT | heat = -8.263 kT | DeltaE = 6.006 timestep = 6.000 fs | nsteps = 128 | pseudowork = 20.519 kT | heat = 60.116 kT | DeltaE = 80.633 timestep = 6.000 fs | nsteps = 256 | pseudowork = 46.965 kT | heat = 30.647 kT | DeltaE = 77.611 timestep = 6.000 fs | nsteps = 512 | pseudowork = 66.309 kT | heat = -90.891 kT | DeltaE = -24.583 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 133.352 kT | heat = -91.651 kT | DeltaE = 41.697 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 239.490 kT | heat = -204.200 kT | DeltaE = 35.289 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 497.427 kT | heat = -503.311 kT | DeltaE = -5.886 20.421 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 17.002 kT | heat = 2.196 kT | DeltaE = 19.199 timestep = 7.000 fs | nsteps = 2 | pseudowork = 15.647 kT | heat = 15.997 kT | DeltaE = 31.644 timestep = 7.000 fs | nsteps = 4 | pseudowork = 10.653 kT | heat = 22.297 kT | DeltaE = 32.950 timestep = 7.000 fs | nsteps = 8 | pseudowork = 9.577 kT | heat = -16.711 kT | DeltaE = -7.135 timestep = 7.000 fs | nsteps = 16 | pseudowork = 7.681 kT | heat = 16.292 kT | DeltaE = 23.973 timestep = 7.000 fs | nsteps = 32 | pseudowork = 18.761 kT | heat = 19.132 kT | DeltaE = 37.892 timestep = 7.000 fs | nsteps = 64 | pseudowork = 27.051 kT | heat = 40.393 kT | DeltaE = 67.443 timestep = 7.000 fs | nsteps = 128 | pseudowork = 43.997 kT | heat = -44.991 kT | DeltaE = -0.996 timestep = 7.000 fs | nsteps = 256 | pseudowork = 93.384 kT | heat = -38.854 kT | DeltaE = 54.526 timestep = 7.000 fs | nsteps = 512 | pseudowork = 179.035 kT | heat = -70.103 kT | DeltaE = 108.926 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 323.679 kT | heat = -281.631 kT | DeltaE = 42.043 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 687.751 kT | heat = -594.252 kT | DeltaE = 93.493 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1373.296 kT | heat = -1229.987 kT | DeltaE = 143.308 20.067 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 15.638 kT | heat = 20.817 kT | DeltaE = 36.456 timestep = 8.000 fs | nsteps = 2 | pseudowork = 11.310 kT | heat = 18.638 kT | DeltaE = 29.948 timestep = 8.000 fs | nsteps = 4 | pseudowork = 29.919 kT | heat = 37.283 kT | DeltaE = 67.202 timestep = 8.000 fs | nsteps = 8 | pseudowork = 31.362 kT | heat = 13.841 kT | DeltaE = 45.203 timestep = 8.000 fs | nsteps = 16 | pseudowork = 37.123 kT | heat = 26.741 kT | DeltaE = 63.864 timestep = 8.000 fs | nsteps = 32 | pseudowork = 34.030 kT | heat = 54.083 kT | DeltaE = 88.113 timestep = 8.000 fs | nsteps = 64 | pseudowork = 73.848 kT | heat = 47.962 kT | DeltaE = 121.809 timestep = 8.000 fs | nsteps = 128 | pseudowork = 138.647 kT | heat = 6.676 kT | DeltaE = 145.322 timestep = 8.000 fs | nsteps = 256 | pseudowork = 283.152 kT | heat = -157.119 kT | DeltaE = 126.033 timestep = 8.000 fs | nsteps = 512 | pseudowork = 559.548 kT | heat = -452.433 kT | DeltaE = 107.116 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1024.435 kT | heat = -836.076 kT | DeltaE = 188.359 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2040.963 kT | heat = -1927.476 kT | DeltaE = 113.482 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4057.545 kT | heat = -3914.585 kT | DeltaE = 142.945 20.056 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 48.111 kT | heat = 21.023 kT | DeltaE = 69.134 timestep = 9.000 fs | nsteps = 2 | pseudowork = 40.896 kT | heat = 31.456 kT | DeltaE = 72.352 timestep = 9.000 fs | nsteps = 4 | pseudowork = 61.364 kT | heat = 69.988 kT | DeltaE = 131.353 timestep = 9.000 fs | nsteps = 8 | pseudowork = 67.019 kT | heat = 84.571 kT | DeltaE = 151.590 timestep = 9.000 fs | nsteps = 16 | pseudowork = 68.520 kT | heat = 36.946 kT | DeltaE = 105.466 timestep = 9.000 fs | nsteps = 32 | pseudowork = 116.812 kT | heat = -18.565 kT | DeltaE = 98.248 timestep = 9.000 fs | nsteps = 64 | pseudowork = 212.934 kT | heat = -64.411 kT | DeltaE = 148.523 timestep = 9.000 fs | nsteps = 128 | pseudowork = 414.629 kT | heat = -297.431 kT | DeltaE = 117.198 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.316 s 242.456 s elapsed this iteration GHMC sample 136 / 1000 | accepted 9870 / 10000 (98.700 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.007 kT | heat = 5.248 kT | DeltaE = 5.256 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.023 kT | heat = -5.170 kT | DeltaE = -5.147 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.032 kT | heat = 2.155 kT | DeltaE = 2.186 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.201 kT | heat = -5.088 kT | DeltaE = -4.887 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.324 kT | heat = 22.139 kT | DeltaE = 22.464 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.943 kT | heat = 9.097 kT | DeltaE = 10.040 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.895 kT | heat = -40.913 kT | DeltaE = -40.018 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.200 kT | heat = -76.698 kT | DeltaE = -76.498 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.798 kT | heat = -26.234 kT | DeltaE = -24.436 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.617 kT | heat = -51.467 kT | DeltaE = -47.850 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.771 kT | heat = -90.486 kT | DeltaE = -82.717 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 18.831 kT | heat = -77.010 kT | DeltaE = -58.184 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 28.281 kT | heat = -91.096 kT | DeltaE = -62.824 20.102 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.018 kT | heat = 13.708 kT | DeltaE = 13.691 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.011 kT | heat = 7.158 kT | DeltaE = 7.146 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.018 kT | heat = -29.254 kT | DeltaE = -29.272 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.038 kT | heat = -22.742 kT | DeltaE = -22.705 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.171 kT | heat = 7.396 kT | DeltaE = 7.566 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.169 kT | heat = -53.189 kT | DeltaE = -53.021 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.570 kT | heat = -15.793 kT | DeltaE = -15.223 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.382 kT | heat = -39.974 kT | DeltaE = -40.356 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.521 kT | heat = -14.813 kT | DeltaE = -15.334 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.150 kT | heat = 23.571 kT | DeltaE = 24.720 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.788 kT | heat = 41.840 kT | DeltaE = 43.630 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.417 kT | heat = -45.759 kT | DeltaE = -40.337 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 11.475 kT | heat = -48.982 kT | DeltaE = -37.501 20.451 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.012 kT | heat = -3.943 kT | DeltaE = -3.954 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.016 kT | heat = 31.632 kT | DeltaE = 31.615 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.017 kT | heat = 61.034 kT | DeltaE = 61.017 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.067 kT | heat = 26.473 kT | DeltaE = 26.406 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.123 kT | heat = 64.473 kT | DeltaE = 64.596 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.101 kT | heat = 18.881 kT | DeltaE = 18.983 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.041 kT | heat = -20.192 kT | DeltaE = -20.150 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.802 kT | heat = -36.210 kT | DeltaE = -35.408 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.556 kT | heat = -5.513 kT | DeltaE = -4.959 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.171 kT | heat = 16.261 kT | DeltaE = 16.090 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.107 kT | heat = 11.466 kT | DeltaE = 11.574 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.407 kT | heat = -36.735 kT | DeltaE = -35.331 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 3.392 kT | heat = -76.108 kT | DeltaE = -72.720 20.089 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.051 kT | heat = -17.430 kT | DeltaE = -17.379 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.025 kT | heat = -17.873 kT | DeltaE = -17.847 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.035 kT | heat = -3.469 kT | DeltaE = -3.434 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.365 kT | heat = -35.864 kT | DeltaE = -35.499 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.004 kT | heat = -14.936 kT | DeltaE = -14.940 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.144 kT | heat = -16.182 kT | DeltaE = -16.038 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.276 kT | heat = -48.768 kT | DeltaE = -49.043 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.854 kT | heat = 6.562 kT | DeltaE = 5.707 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.895 kT | heat = 41.278 kT | DeltaE = 40.383 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.240 kT | heat = 48.671 kT | DeltaE = 49.913 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 1.060 kT | heat = 1.992 kT | DeltaE = 3.057 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 2.315 kT | heat = -10.002 kT | DeltaE = -7.684 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 1.279 kT | heat = -0.418 kT | DeltaE = 0.865 20.083 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.034 kT | heat = -3.905 kT | DeltaE = -3.871 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.057 kT | heat = -18.453 kT | DeltaE = -18.396 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.105 kT | heat = -17.419 kT | DeltaE = -17.315 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.459 kT | heat = 15.731 kT | DeltaE = 16.190 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.307 kT | heat = -41.482 kT | DeltaE = -41.789 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.576 kT | heat = -1.759 kT | DeltaE = -2.334 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.053 kT | heat = 36.133 kT | DeltaE = 35.081 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.435 kT | heat = -104.715 kT | DeltaE = -106.152 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.549 kT | heat = -17.437 kT | DeltaE = -17.985 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.832 kT | heat = -64.890 kT | DeltaE = -66.721 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.842 kT | heat = -33.994 kT | DeltaE = -35.836 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.041 kT | heat = -54.900 kT | DeltaE = -54.858 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -2.611 kT | heat = -6.281 kT | DeltaE = -8.893 20.447 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.082 kT | heat = -6.066 kT | DeltaE = -5.985 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.138 kT | heat = -20.610 kT | DeltaE = -20.472 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.548 kT | heat = 16.817 kT | DeltaE = 17.365 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.408 kT | heat = -18.367 kT | DeltaE = -18.775 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.026 kT | heat = 7.907 kT | DeltaE = 7.931 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.458 kT | heat = -5.499 kT | DeltaE = -5.958 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.328 kT | heat = -2.804 kT | DeltaE = -3.134 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.666 kT | heat = 4.156 kT | DeltaE = 3.489 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.438 kT | heat = 43.504 kT | DeltaE = 44.943 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.453 kT | heat = 73.669 kT | DeltaE = 73.217 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.005 kT | heat = 17.439 kT | DeltaE = 17.432 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.524 kT | heat = -30.335 kT | DeltaE = -27.815 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -3.678 kT | heat = -26.791 kT | DeltaE = -30.475 20.085 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.254 kT | heat = 36.699 kT | DeltaE = 36.954 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.792 kT | heat = 41.435 kT | DeltaE = 42.227 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.964 kT | heat = 83.102 kT | DeltaE = 87.066 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.587 kT | heat = -7.420 kT | DeltaE = -6.833 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.877 kT | heat = 12.580 kT | DeltaE = 13.458 timestep = 4.000 fs | nsteps = 32 | pseudowork = -1.323 kT | heat = -48.837 kT | DeltaE = -50.160 timestep = 4.000 fs | nsteps = 64 | pseudowork = -0.987 kT | heat = -45.911 kT | DeltaE = -46.896 timestep = 4.000 fs | nsteps = 128 | pseudowork = -0.412 kT | heat = 3.561 kT | DeltaE = 3.148 timestep = 4.000 fs | nsteps = 256 | pseudowork = 0.759 kT | heat = -16.705 kT | DeltaE = -15.944 timestep = 4.000 fs | nsteps = 512 | pseudowork = -1.413 kT | heat = -81.472 kT | DeltaE = -82.883 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 4.301 kT | heat = 42.388 kT | DeltaE = 46.693 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 16.472 kT | heat = -5.283 kT | DeltaE = 11.193 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 39.704 kT | heat = -44.406 kT | DeltaE = -4.703 20.080 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.028 kT | heat = 21.268 kT | DeltaE = 23.296 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.121 kT | heat = -5.527 kT | DeltaE = -3.405 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.561 kT | heat = 70.028 kT | DeltaE = 71.589 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.980 kT | heat = 17.212 kT | DeltaE = 20.192 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.652 kT | heat = 17.678 kT | DeltaE = 18.330 timestep = 5.000 fs | nsteps = 32 | pseudowork = 1.488 kT | heat = 64.722 kT | DeltaE = 66.210 timestep = 5.000 fs | nsteps = 64 | pseudowork = -6.085 kT | heat = -79.620 kT | DeltaE = -85.705 timestep = 5.000 fs | nsteps = 128 | pseudowork = 1.209 kT | heat = 28.296 kT | DeltaE = 29.505 timestep = 5.000 fs | nsteps = 256 | pseudowork = 5.279 kT | heat = 10.326 kT | DeltaE = 15.606 timestep = 5.000 fs | nsteps = 512 | pseudowork = 22.273 kT | heat = -79.408 kT | DeltaE = -57.135 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 35.832 kT | heat = 11.533 kT | DeltaE = 47.367 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 69.876 kT | heat = -119.575 kT | DeltaE = -49.698 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 162.482 kT | heat = -147.280 kT | DeltaE = 15.200 20.431 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.022 kT | heat = -11.105 kT | DeltaE = -8.083 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.530 kT | heat = -1.956 kT | DeltaE = 0.574 timestep = 6.000 fs | nsteps = 4 | pseudowork = 1.932 kT | heat = -5.426 kT | DeltaE = -3.494 timestep = 6.000 fs | nsteps = 8 | pseudowork = 2.173 kT | heat = 25.062 kT | DeltaE = 27.235 timestep = 6.000 fs | nsteps = 16 | pseudowork = 6.242 kT | heat = 20.449 kT | DeltaE = 26.691 timestep = 6.000 fs | nsteps = 32 | pseudowork = 8.803 kT | heat = 54.152 kT | DeltaE = 62.955 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.896 kT | heat = 30.139 kT | DeltaE = 44.034 timestep = 6.000 fs | nsteps = 128 | pseudowork = 12.399 kT | heat = 46.936 kT | DeltaE = 59.333 timestep = 6.000 fs | nsteps = 256 | pseudowork = 31.390 kT | heat = 77.635 kT | DeltaE = 109.025 timestep = 6.000 fs | nsteps = 512 | pseudowork = 44.764 kT | heat = -78.892 kT | DeltaE = -34.128 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 94.710 kT | heat = -65.357 kT | DeltaE = 29.350 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 235.113 kT | heat = -186.232 kT | DeltaE = 48.872 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 465.734 kT | heat = -490.344 kT | DeltaE = -24.621 20.097 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 5.952 kT | heat = 0.809 kT | DeltaE = 6.761 timestep = 7.000 fs | nsteps = 2 | pseudowork = 13.624 kT | heat = 33.117 kT | DeltaE = 46.741 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.813 kT | heat = 52.797 kT | DeltaE = 61.610 timestep = 7.000 fs | nsteps = 8 | pseudowork = 20.479 kT | heat = 99.717 kT | DeltaE = 120.196 timestep = 7.000 fs | nsteps = 16 | pseudowork = 21.542 kT | heat = 56.738 kT | DeltaE = 78.279 timestep = 7.000 fs | nsteps = 32 | pseudowork = 19.767 kT | heat = -19.969 kT | DeltaE = -0.203 timestep = 7.000 fs | nsteps = 64 | pseudowork = 32.129 kT | heat = 31.235 kT | DeltaE = 63.364 timestep = 7.000 fs | nsteps = 128 | pseudowork = 63.565 kT | heat = 11.992 kT | DeltaE = 75.557 timestep = 7.000 fs | nsteps = 256 | pseudowork = 91.427 kT | heat = -6.310 kT | DeltaE = 85.117 timestep = 7.000 fs | nsteps = 512 | pseudowork = 186.337 kT | heat = -122.273 kT | DeltaE = 64.064 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 370.807 kT | heat = -326.098 kT | DeltaE = 44.710 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 699.891 kT | heat = -632.228 kT | DeltaE = 67.664 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1402.506 kT | heat = -1375.514 kT | DeltaE = 26.997 20.442 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 16.365 kT | heat = -38.687 kT | DeltaE = -22.322 timestep = 8.000 fs | nsteps = 2 | pseudowork = 25.848 kT | heat = -1.109 kT | DeltaE = 24.738 timestep = 8.000 fs | nsteps = 4 | pseudowork = 21.947 kT | heat = 38.462 kT | DeltaE = 60.409 timestep = 8.000 fs | nsteps = 8 | pseudowork = 32.706 kT | heat = 56.423 kT | DeltaE = 89.129 timestep = 8.000 fs | nsteps = 16 | pseudowork = 28.529 kT | heat = 96.291 kT | DeltaE = 124.820 timestep = 8.000 fs | nsteps = 32 | pseudowork = 51.017 kT | heat = 47.628 kT | DeltaE = 98.646 timestep = 8.000 fs | nsteps = 64 | pseudowork = 85.509 kT | heat = 11.344 kT | DeltaE = 96.853 timestep = 8.000 fs | nsteps = 128 | pseudowork = 164.091 kT | heat = -55.891 kT | DeltaE = 108.201 timestep = 8.000 fs | nsteps = 256 | pseudowork = 280.053 kT | heat = -198.216 kT | DeltaE = 81.838 timestep = 8.000 fs | nsteps = 512 | pseudowork = 538.248 kT | heat = -419.993 kT | DeltaE = 118.258 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1049.750 kT | heat = -829.953 kT | DeltaE = 219.802 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2051.100 kT | heat = -1962.808 kT | DeltaE = 88.298 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4129.109 kT | heat = -4051.286 kT | DeltaE = 77.824 20.278 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 38.645 kT | heat = 2.491 kT | DeltaE = 41.136 timestep = 9.000 fs | nsteps = 2 | pseudowork = 32.374 kT | heat = 26.293 kT | DeltaE = 58.667 timestep = 9.000 fs | nsteps = 4 | pseudowork = 44.847 kT | heat = 52.134 kT | DeltaE = 96.982 timestep = 9.000 fs | nsteps = 8 | pseudowork = 67.527 kT | heat = 70.577 kT | DeltaE = 138.105 timestep = 9.000 fs | nsteps = 16 | pseudowork = 91.134 kT | heat = 0.167 kT | DeltaE = 91.301 timestep = 9.000 fs | nsteps = 32 | pseudowork = 129.924 kT | heat = 14.383 kT | DeltaE = 144.307 timestep = 9.000 fs | nsteps = 64 | pseudowork = 216.061 kT | heat = -37.981 kT | DeltaE = 178.080 timestep = 9.000 fs | nsteps = 128 | pseudowork = 459.963 kT | heat = -322.146 kT | DeltaE = 137.817 timestep = 9.000 fs | nsteps = 256 | pseudowork = 776.523 kT | heat = -629.349 kT | DeltaE = 147.176 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.091 s 242.922 s elapsed this iteration GHMC sample 137 / 1000 | accepted 9913 / 10000 (99.130 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.011 kT | heat = 6.264 kT | DeltaE = 6.275 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.013 kT | heat = 14.135 kT | DeltaE = 14.148 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.023 kT | heat = 17.479 kT | DeltaE = 17.502 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.100 kT | heat = 11.557 kT | DeltaE = 11.658 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.279 kT | heat = -9.149 kT | DeltaE = -8.870 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.601 kT | heat = -38.554 kT | DeltaE = -37.952 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.669 kT | heat = -47.036 kT | DeltaE = -46.367 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.593 kT | heat = -20.457 kT | DeltaE = -19.865 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.475 kT | heat = -70.748 kT | DeltaE = -69.275 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.068 kT | heat = -97.943 kT | DeltaE = -95.876 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.243 kT | heat = 36.250 kT | DeltaE = 39.492 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 7.117 kT | heat = -74.559 kT | DeltaE = -67.444 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 19.495 kT | heat = -110.590 kT | DeltaE = -91.090 20.081 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.018 kT | heat = -10.967 kT | DeltaE = -10.948 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.059 kT | heat = -12.615 kT | DeltaE = -12.557 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.102 kT | heat = -11.116 kT | DeltaE = -11.013 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.236 kT | heat = -41.844 kT | DeltaE = -41.608 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.228 kT | heat = -27.947 kT | DeltaE = -27.719 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.101 kT | heat = -60.496 kT | DeltaE = -60.597 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.146 kT | heat = -121.449 kT | DeltaE = -121.594 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.201 kT | heat = -128.608 kT | DeltaE = -128.407 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.099 kT | heat = -40.016 kT | DeltaE = -40.116 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.119 kT | heat = -72.721 kT | DeltaE = -72.841 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.832 kT | heat = -61.619 kT | DeltaE = -59.788 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.631 kT | heat = -96.361 kT | DeltaE = -90.732 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.054 kT | heat = -97.789 kT | DeltaE = -93.740 20.447 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.002 kT | heat = -49.459 kT | DeltaE = -49.456 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.310 kT | heat = -56.217 kT | DeltaE = -55.907 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.361 kT | heat = -72.853 kT | DeltaE = -72.493 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.178 kT | heat = -62.493 kT | DeltaE = -62.315 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.031 kT | heat = -115.157 kT | DeltaE = -115.188 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.153 kT | heat = -80.915 kT | DeltaE = -81.068 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.486 kT | heat = -97.326 kT | DeltaE = -97.813 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.819 kT | heat = -13.320 kT | DeltaE = -14.139 timestep = 1.500 fs | nsteps = 256 | pseudowork = -2.038 kT | heat = -75.625 kT | DeltaE = -77.665 timestep = 1.500 fs | nsteps = 512 | pseudowork = -2.827 kT | heat = -37.198 kT | DeltaE = -40.023 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -5.385 kT | heat = -39.106 kT | DeltaE = -44.487 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -5.757 kT | heat = -85.252 kT | DeltaE = -91.004 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -7.607 kT | heat = -49.216 kT | DeltaE = -56.827 20.081 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.108 kT | heat = -4.436 kT | DeltaE = -4.328 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.261 kT | heat = -27.308 kT | DeltaE = -27.047 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.480 kT | heat = -40.096 kT | DeltaE = -39.616 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.040 kT | heat = -21.100 kT | DeltaE = -21.140 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.161 kT | heat = -30.401 kT | DeltaE = -30.240 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.614 kT | heat = -44.546 kT | DeltaE = -45.161 timestep = 2.000 fs | nsteps = 64 | pseudowork = -1.003 kT | heat = -75.305 kT | DeltaE = -76.308 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.194 kT | heat = -75.738 kT | DeltaE = -75.931 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.411 kT | heat = -11.000 kT | DeltaE = -11.411 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.103 kT | heat = -56.117 kT | DeltaE = -56.016 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.146 kT | heat = -27.631 kT | DeltaE = -27.777 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.853 kT | heat = -75.078 kT | DeltaE = -76.936 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.688 kT | heat = 0.260 kT | DeltaE = -3.432 20.085 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.265 kT | heat = 4.643 kT | DeltaE = 4.908 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.561 kT | heat = 20.474 kT | DeltaE = 21.035 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.336 kT | heat = 37.449 kT | DeltaE = 37.785 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.718 kT | heat = 71.329 kT | DeltaE = 72.047 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.307 kT | heat = -37.117 kT | DeltaE = -36.810 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.305 kT | heat = -25.606 kT | DeltaE = -25.300 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.591 kT | heat = -46.925 kT | DeltaE = -46.334 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.390 kT | heat = -63.913 kT | DeltaE = -64.303 timestep = 2.500 fs | nsteps = 256 | pseudowork = -2.322 kT | heat = -89.541 kT | DeltaE = -91.863 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.261 kT | heat = -121.253 kT | DeltaE = -123.514 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -3.417 kT | heat = -179.691 kT | DeltaE = -183.108 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.142 kT | heat = -87.977 kT | DeltaE = -88.120 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -3.514 kT | heat = 16.194 kT | DeltaE = 12.685 20.451 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.255 kT | heat = -10.187 kT | DeltaE = -9.932 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.929 kT | heat = 4.607 kT | DeltaE = 5.535 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.059 kT | heat = -9.883 kT | DeltaE = -8.824 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.416 kT | heat = -46.143 kT | DeltaE = -45.728 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.121 kT | heat = -69.783 kT | DeltaE = -69.904 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.707 kT | heat = -38.613 kT | DeltaE = -37.905 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.666 kT | heat = -7.698 kT | DeltaE = -7.031 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.920 kT | heat = -118.306 kT | DeltaE = -119.226 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.781 kT | heat = -78.680 kT | DeltaE = -77.897 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.926 kT | heat = -33.634 kT | DeltaE = -31.710 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.145 kT | heat = 57.458 kT | DeltaE = 61.601 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.475 kT | heat = -10.816 kT | DeltaE = -10.339 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 5.001 kT | heat = -28.265 kT | DeltaE = -23.260 20.091 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.073 kT | heat = -36.342 kT | DeltaE = -35.268 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.536 kT | heat = -38.124 kT | DeltaE = -37.587 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.349 kT | heat = -34.242 kT | DeltaE = -33.892 timestep = 4.000 fs | nsteps = 8 | pseudowork = -0.100 kT | heat = -7.895 kT | DeltaE = -7.994 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.387 kT | heat = -13.989 kT | DeltaE = -12.601 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.379 kT | heat = 78.287 kT | DeltaE = 79.667 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.767 kT | heat = -3.024 kT | DeltaE = -2.256 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.946 kT | heat = 37.293 kT | DeltaE = 41.241 timestep = 4.000 fs | nsteps = 256 | pseudowork = 8.048 kT | heat = 5.677 kT | DeltaE = 13.724 timestep = 4.000 fs | nsteps = 512 | pseudowork = 13.317 kT | heat = 16.562 kT | DeltaE = 29.877 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 7.271 kT | heat = 35.234 kT | DeltaE = 42.502 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 16.474 kT | heat = -25.009 kT | DeltaE = -8.536 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 30.551 kT | heat = -86.600 kT | DeltaE = -56.048 20.099 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.638 kT | heat = -44.663 kT | DeltaE = -42.024 timestep = 5.000 fs | nsteps = 2 | pseudowork = 3.245 kT | heat = -25.616 kT | DeltaE = -22.371 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.812 kT | heat = -16.980 kT | DeltaE = -12.168 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.352 kT | heat = -96.330 kT | DeltaE = -92.978 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.183 kT | heat = -15.121 kT | DeltaE = -10.938 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.303 kT | heat = -69.936 kT | DeltaE = -66.632 timestep = 5.000 fs | nsteps = 64 | pseudowork = 0.235 kT | heat = -79.855 kT | DeltaE = -79.622 timestep = 5.000 fs | nsteps = 128 | pseudowork = 4.778 kT | heat = 17.912 kT | DeltaE = 22.689 timestep = 5.000 fs | nsteps = 256 | pseudowork = 11.982 kT | heat = -0.890 kT | DeltaE = 11.091 timestep = 5.000 fs | nsteps = 512 | pseudowork = 21.998 kT | heat = -74.510 kT | DeltaE = -52.516 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 43.264 kT | heat = -36.343 kT | DeltaE = 6.920 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 95.128 kT | heat = -135.956 kT | DeltaE = -40.831 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 181.489 kT | heat = -223.527 kT | DeltaE = -42.042 20.452 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.699 kT | heat = -48.151 kT | DeltaE = -44.452 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.674 kT | heat = 12.731 kT | DeltaE = 17.406 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.408 kT | heat = 1.374 kT | DeltaE = 6.782 timestep = 6.000 fs | nsteps = 8 | pseudowork = 7.065 kT | heat = 14.370 kT | DeltaE = 21.435 timestep = 6.000 fs | nsteps = 16 | pseudowork = 5.197 kT | heat = -27.822 kT | DeltaE = -22.625 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.507 kT | heat = -1.321 kT | DeltaE = 6.186 timestep = 6.000 fs | nsteps = 64 | pseudowork = 9.622 kT | heat = -39.512 kT | DeltaE = -29.889 timestep = 6.000 fs | nsteps = 128 | pseudowork = 24.376 kT | heat = -57.233 kT | DeltaE = -32.857 timestep = 6.000 fs | nsteps = 256 | pseudowork = 30.444 kT | heat = -117.460 kT | DeltaE = -87.015 timestep = 6.000 fs | nsteps = 512 | pseudowork = 69.462 kT | heat = -30.939 kT | DeltaE = 38.522 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 112.714 kT | heat = -182.619 kT | DeltaE = -69.903 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 242.902 kT | heat = -244.066 kT | DeltaE = -1.160 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 544.742 kT | heat = -558.859 kT | DeltaE = -14.109 20.106 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 12.186 kT | heat = -6.544 kT | DeltaE = 5.643 timestep = 7.000 fs | nsteps = 2 | pseudowork = 10.867 kT | heat = -7.777 kT | DeltaE = 3.091 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.968 kT | heat = -38.258 kT | DeltaE = -29.290 timestep = 7.000 fs | nsteps = 8 | pseudowork = 14.880 kT | heat = -78.941 kT | DeltaE = -64.061 timestep = 7.000 fs | nsteps = 16 | pseudowork = 30.169 kT | heat = 28.691 kT | DeltaE = 58.861 timestep = 7.000 fs | nsteps = 32 | pseudowork = 33.111 kT | heat = 20.801 kT | DeltaE = 53.914 timestep = 7.000 fs | nsteps = 64 | pseudowork = 45.865 kT | heat = -28.740 kT | DeltaE = 17.126 timestep = 7.000 fs | nsteps = 128 | pseudowork = 56.708 kT | heat = -63.290 kT | DeltaE = -6.581 timestep = 7.000 fs | nsteps = 256 | pseudowork = 107.307 kT | heat = -94.992 kT | DeltaE = 12.316 timestep = 7.000 fs | nsteps = 512 | pseudowork = 223.160 kT | heat = -180.197 kT | DeltaE = 42.965 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 422.442 kT | heat = -429.459 kT | DeltaE = -7.016 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 801.952 kT | heat = -719.913 kT | DeltaE = 82.043 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1570.033 kT | heat = -1534.293 kT | DeltaE = 35.743 20.083 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 32.271 kT | heat = 8.970 kT | DeltaE = 41.242 timestep = 8.000 fs | nsteps = 2 | pseudowork = 24.487 kT | heat = -5.003 kT | DeltaE = 19.484 timestep = 8.000 fs | nsteps = 4 | pseudowork = 27.399 kT | heat = -9.398 kT | DeltaE = 18.000 timestep = 8.000 fs | nsteps = 8 | pseudowork = 33.130 kT | heat = -7.839 kT | DeltaE = 25.291 timestep = 8.000 fs | nsteps = 16 | pseudowork = 47.839 kT | heat = 10.714 kT | DeltaE = 58.553 timestep = 8.000 fs | nsteps = 32 | pseudowork = 47.460 kT | heat = -45.064 kT | DeltaE = 2.396 timestep = 8.000 fs | nsteps = 64 | pseudowork = 81.996 kT | heat = -57.313 kT | DeltaE = 24.682 timestep = 8.000 fs | nsteps = 128 | pseudowork = 135.014 kT | heat = -19.460 kT | DeltaE = 115.552 timestep = 8.000 fs | nsteps = 256 | pseudowork = 270.161 kT | heat = -216.412 kT | DeltaE = 53.749 timestep = 8.000 fs | nsteps = 512 | pseudowork = 514.546 kT | heat = -462.637 kT | DeltaE = 51.906 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1043.664 kT | heat = -937.243 kT | DeltaE = 106.416 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2049.106 kT | heat = -2039.735 kT | DeltaE = 9.363 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4116.195 kT | heat = -3998.585 kT | DeltaE = 117.606 20.429 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 50.766 kT | heat = 15.736 kT | DeltaE = 66.501 timestep = 9.000 fs | nsteps = 2 | pseudowork = 57.745 kT | heat = 31.895 kT | DeltaE = 89.640 timestep = 9.000 fs | nsteps = 4 | pseudowork = 57.196 kT | heat = 4.210 kT | DeltaE = 61.407 timestep = 9.000 fs | nsteps = 8 | pseudowork = 69.790 kT | heat = -29.998 kT | DeltaE = 39.792 timestep = 9.000 fs | nsteps = 16 | pseudowork = 111.221 kT | heat = 12.374 kT | DeltaE = 123.595 timestep = 9.000 fs | nsteps = 32 | pseudowork = 136.357 kT | heat = -59.159 kT | DeltaE = 77.198 timestep = 9.000 fs | nsteps = 64 | pseudowork = 249.151 kT | heat = -145.291 kT | DeltaE = 103.860 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.082 s 242.733 s elapsed this iteration GHMC sample 138 / 1000 | accepted 9893 / 10000 (98.930 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.014 kT | heat = -7.372 kT | DeltaE = -7.358 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.029 kT | heat = -18.929 kT | DeltaE = -18.900 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.032 kT | heat = -18.355 kT | DeltaE = -18.323 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.094 kT | heat = -9.845 kT | DeltaE = -9.751 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.086 kT | heat = 7.503 kT | DeltaE = 7.588 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.285 kT | heat = -17.936 kT | DeltaE = -17.651 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.671 kT | heat = -23.179 kT | DeltaE = -22.508 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.641 kT | heat = 24.074 kT | DeltaE = 25.716 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.124 kT | heat = -7.853 kT | DeltaE = -5.727 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.480 kT | heat = -49.146 kT | DeltaE = -43.666 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.676 kT | heat = -101.343 kT | DeltaE = -92.669 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 12.519 kT | heat = -63.245 kT | DeltaE = -50.730 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 17.084 kT | heat = -41.470 kT | DeltaE = -24.392 20.080 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.015 kT | heat = -0.621 kT | DeltaE = -0.605 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.030 kT | heat = 12.759 kT | DeltaE = 12.789 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.006 kT | heat = 12.051 kT | DeltaE = 12.058 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.036 kT | heat = 69.381 kT | DeltaE = 69.347 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.027 kT | heat = 36.465 kT | DeltaE = 36.439 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.085 kT | heat = -4.543 kT | DeltaE = -4.626 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.715 kT | heat = 12.637 kT | DeltaE = 13.355 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.517 kT | heat = 53.873 kT | DeltaE = 54.392 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.073 kT | heat = -63.320 kT | DeltaE = -63.242 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.392 kT | heat = 5.765 kT | DeltaE = 4.378 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -4.691 kT | heat = 17.380 kT | DeltaE = 12.696 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -3.637 kT | heat = -12.501 kT | DeltaE = -16.133 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -4.065 kT | heat = -144.421 kT | DeltaE = -148.481 20.061 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.013 kT | heat = 1.786 kT | DeltaE = 1.800 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.002 kT | heat = 26.326 kT | DeltaE = 26.329 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.067 kT | heat = 19.689 kT | DeltaE = 19.622 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.246 kT | heat = 58.269 kT | DeltaE = 58.023 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.142 kT | heat = 32.115 kT | DeltaE = 32.257 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.019 kT | heat = -11.342 kT | DeltaE = -11.323 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.256 kT | heat = 34.136 kT | DeltaE = 33.879 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.422 kT | heat = -0.828 kT | DeltaE = -1.250 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.910 kT | heat = -57.117 kT | DeltaE = -58.027 timestep = 1.500 fs | nsteps = 512 | pseudowork = -2.344 kT | heat = -78.442 kT | DeltaE = -80.785 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.567 kT | heat = 30.332 kT | DeltaE = 27.768 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.648 kT | heat = 17.012 kT | DeltaE = 14.368 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.740 kT | heat = -16.515 kT | DeltaE = -18.255 20.053 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.045 kT | heat = -7.508 kT | DeltaE = -7.553 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.105 kT | heat = 9.004 kT | DeltaE = 8.899 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.398 kT | heat = 11.429 kT | DeltaE = 11.031 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.427 kT | heat = -24.385 kT | DeltaE = -24.811 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.246 kT | heat = 7.608 kT | DeltaE = 7.362 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.105 kT | heat = 56.167 kT | DeltaE = 56.272 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.644 kT | heat = -22.247 kT | DeltaE = -22.891 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.162 kT | heat = -25.401 kT | DeltaE = -26.563 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.975 kT | heat = -37.704 kT | DeltaE = -39.679 timestep = 2.000 fs | nsteps = 512 | pseudowork = -3.849 kT | heat = 12.746 kT | DeltaE = 8.896 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.927 kT | heat = -78.907 kT | DeltaE = -82.838 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.293 kT | heat = -33.780 kT | DeltaE = -37.071 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 0.310 kT | heat = 8.937 kT | DeltaE = 9.252 20.065 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.099 kT | heat = 13.518 kT | DeltaE = 13.419 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.144 kT | heat = 17.301 kT | DeltaE = 17.157 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.307 kT | heat = 0.284 kT | DeltaE = -0.022 timestep = 2.500 fs | nsteps = 8 | pseudowork = -1.053 kT | heat = -32.434 kT | DeltaE = -33.487 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.766 kT | heat = 14.786 kT | DeltaE = 14.021 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.268 kT | heat = -2.145 kT | DeltaE = -2.414 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.094 kT | heat = -67.343 kT | DeltaE = -67.437 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.396 kT | heat = -18.809 kT | DeltaE = -19.207 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.641 kT | heat = 24.286 kT | DeltaE = 23.644 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.402 kT | heat = -63.444 kT | DeltaE = -63.846 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.089 kT | heat = 14.369 kT | DeltaE = 14.281 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 2.256 kT | heat = -19.037 kT | DeltaE = -16.777 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.655 kT | heat = -82.990 kT | DeltaE = -83.641 20.072 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.024 kT | heat = 27.654 kT | DeltaE = 27.678 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.121 kT | heat = 34.960 kT | DeltaE = 34.839 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.719 kT | heat = -3.589 kT | DeltaE = -4.309 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.750 kT | heat = 3.994 kT | DeltaE = 3.245 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.443 kT | heat = 28.168 kT | DeltaE = 27.724 timestep = 3.000 fs | nsteps = 32 | pseudowork = -2.018 kT | heat = -56.893 kT | DeltaE = -58.911 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.460 kT | heat = -24.810 kT | DeltaE = -26.269 timestep = 3.000 fs | nsteps = 128 | pseudowork = -2.332 kT | heat = -100.789 kT | DeltaE = -103.121 timestep = 3.000 fs | nsteps = 256 | pseudowork = -3.594 kT | heat = 7.094 kT | DeltaE = 3.501 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.416 kT | heat = -48.321 kT | DeltaE = -49.739 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -8.451 kT | heat = -67.921 kT | DeltaE = -76.375 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -6.417 kT | heat = -51.921 kT | DeltaE = -58.340 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 1.964 kT | heat = -41.975 kT | DeltaE = -40.009 20.062 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.382 kT | heat = -18.993 kT | DeltaE = -18.611 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.891 kT | heat = -8.029 kT | DeltaE = -7.138 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.599 kT | heat = -24.416 kT | DeltaE = -26.015 timestep = 4.000 fs | nsteps = 8 | pseudowork = -1.354 kT | heat = -4.804 kT | DeltaE = -6.158 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.004 kT | heat = 8.905 kT | DeltaE = 8.908 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.232 kT | heat = -16.027 kT | DeltaE = -14.795 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.541 kT | heat = -31.425 kT | DeltaE = -28.884 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.745 kT | heat = -14.075 kT | DeltaE = -11.331 timestep = 4.000 fs | nsteps = 256 | pseudowork = 0.664 kT | heat = -8.095 kT | DeltaE = -7.429 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.885 kT | heat = 40.422 kT | DeltaE = 47.308 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 13.870 kT | heat = -89.243 kT | DeltaE = -75.372 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 37.613 kT | heat = 0.837 kT | DeltaE = 38.455 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 64.936 kT | heat = -19.644 kT | DeltaE = 45.296 20.061 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.560 kT | heat = 22.495 kT | DeltaE = 23.056 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.939 kT | heat = 6.619 kT | DeltaE = 7.558 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.257 kT | heat = 41.970 kT | DeltaE = 41.714 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.074 kT | heat = 7.151 kT | DeltaE = 8.225 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.612 kT | heat = 34.632 kT | DeltaE = 37.245 timestep = 5.000 fs | nsteps = 32 | pseudowork = -1.667 kT | heat = -25.507 kT | DeltaE = -27.174 timestep = 5.000 fs | nsteps = 64 | pseudowork = -2.968 kT | heat = -52.234 kT | DeltaE = -55.202 timestep = 5.000 fs | nsteps = 128 | pseudowork = 0.009 kT | heat = -97.174 kT | DeltaE = -97.164 timestep = 5.000 fs | nsteps = 256 | pseudowork = 7.516 kT | heat = -35.846 kT | DeltaE = -28.329 timestep = 5.000 fs | nsteps = 512 | pseudowork = 19.441 kT | heat = 28.268 kT | DeltaE = 47.711 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 36.791 kT | heat = -56.213 kT | DeltaE = -19.420 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 75.061 kT | heat = -93.925 kT | DeltaE = -18.858 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 170.435 kT | heat = -120.467 kT | DeltaE = 49.972 20.035 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.684 kT | heat = -21.379 kT | DeltaE = -19.695 timestep = 6.000 fs | nsteps = 2 | pseudowork = -0.562 kT | heat = -1.621 kT | DeltaE = -2.183 timestep = 6.000 fs | nsteps = 4 | pseudowork = -0.015 kT | heat = -33.303 kT | DeltaE = -33.318 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.020 kT | heat = -20.587 kT | DeltaE = -17.566 timestep = 6.000 fs | nsteps = 16 | pseudowork = 0.030 kT | heat = 35.026 kT | DeltaE = 35.057 timestep = 6.000 fs | nsteps = 32 | pseudowork = 4.605 kT | heat = 10.726 kT | DeltaE = 15.331 timestep = 6.000 fs | nsteps = 64 | pseudowork = 11.392 kT | heat = 29.423 kT | DeltaE = 40.817 timestep = 6.000 fs | nsteps = 128 | pseudowork = 26.509 kT | heat = 53.064 kT | DeltaE = 79.573 timestep = 6.000 fs | nsteps = 256 | pseudowork = 44.806 kT | heat = -25.563 kT | DeltaE = 19.243 timestep = 6.000 fs | nsteps = 512 | pseudowork = 84.346 kT | heat = -53.575 kT | DeltaE = 30.770 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 146.502 kT | heat = -139.973 kT | DeltaE = 6.529 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 256.555 kT | heat = -226.283 kT | DeltaE = 30.273 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 515.667 kT | heat = -541.095 kT | DeltaE = -25.435 20.086 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 7.349 kT | heat = 49.448 kT | DeltaE = 56.796 timestep = 7.000 fs | nsteps = 2 | pseudowork = 4.378 kT | heat = 70.838 kT | DeltaE = 75.216 timestep = 7.000 fs | nsteps = 4 | pseudowork = 11.927 kT | heat = 68.303 kT | DeltaE = 80.231 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.029 kT | heat = 48.962 kT | DeltaE = 59.991 timestep = 7.000 fs | nsteps = 16 | pseudowork = 10.864 kT | heat = 10.424 kT | DeltaE = 21.289 timestep = 7.000 fs | nsteps = 32 | pseudowork = 9.042 kT | heat = 82.978 kT | DeltaE = 92.020 timestep = 7.000 fs | nsteps = 64 | pseudowork = 17.474 kT | heat = 60.966 kT | DeltaE = 78.439 timestep = 7.000 fs | nsteps = 128 | pseudowork = 33.849 kT | heat = -97.858 kT | DeltaE = -64.009 timestep = 7.000 fs | nsteps = 256 | pseudowork = 93.477 kT | heat = -91.025 kT | DeltaE = 2.450 timestep = 7.000 fs | nsteps = 512 | pseudowork = 195.029 kT | heat = -226.005 kT | DeltaE = -30.978 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 374.508 kT | heat = -328.419 kT | DeltaE = 46.086 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 742.120 kT | heat = -667.844 kT | DeltaE = 74.275 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1457.590 kT | heat = -1368.760 kT | DeltaE = 88.827 20.056 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 17.129 kT | heat = 50.471 kT | DeltaE = 67.600 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.215 kT | heat = 59.482 kT | DeltaE = 75.697 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.308 kT | heat = 82.108 kT | DeltaE = 105.416 timestep = 8.000 fs | nsteps = 8 | pseudowork = 22.619 kT | heat = 47.204 kT | DeltaE = 69.823 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.602 kT | heat = 75.441 kT | DeltaE = 114.044 timestep = 8.000 fs | nsteps = 32 | pseudowork = 67.482 kT | heat = 23.147 kT | DeltaE = 90.628 timestep = 8.000 fs | nsteps = 64 | pseudowork = 87.561 kT | heat = 4.044 kT | DeltaE = 91.606 timestep = 8.000 fs | nsteps = 128 | pseudowork = 156.134 kT | heat = -103.732 kT | DeltaE = 52.402 timestep = 8.000 fs | nsteps = 256 | pseudowork = 289.379 kT | heat = -180.495 kT | DeltaE = 108.885 timestep = 8.000 fs | nsteps = 512 | pseudowork = 508.217 kT | heat = -448.849 kT | DeltaE = 59.369 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1015.972 kT | heat = -946.325 kT | DeltaE = 69.651 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2000.985 kT | heat = -1908.255 kT | DeltaE = 92.731 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4093.460 kT | heat = -4032.629 kT | DeltaE = 60.831 20.089 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 39.140 kT | heat = 62.925 kT | DeltaE = 102.065 timestep = 9.000 fs | nsteps = 2 | pseudowork = 24.830 kT | heat = 25.628 kT | DeltaE = 50.459 timestep = 9.000 fs | nsteps = 4 | pseudowork = 51.356 kT | heat = 43.368 kT | DeltaE = 94.725 timestep = 9.000 fs | nsteps = 8 | pseudowork = 38.833 kT | heat = 79.066 kT | DeltaE = 117.899 timestep = 9.000 fs | nsteps = 16 | pseudowork = 82.052 kT | heat = 87.540 kT | DeltaE = 169.593 timestep = 9.000 fs | nsteps = 32 | pseudowork = 125.682 kT | heat = -29.992 kT | DeltaE = 95.692 timestep = 9.000 fs | nsteps = 64 | pseudowork = 205.600 kT | heat = -50.921 kT | DeltaE = 154.681 timestep = 9.000 fs | nsteps = 128 | pseudowork = 457.101 kT | heat = -330.811 kT | DeltaE = 126.292 timestep = 9.000 fs | nsteps = 256 | pseudowork = 805.148 kT | heat = -634.513 kT | DeltaE = 170.636 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1601.396 kT | heat = -1481.454 kT | DeltaE = 119.944 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.993 s 240.953 s elapsed this iteration GHMC sample 139 / 1000 | accepted 9899 / 10000 (98.990 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.001 kT | heat = 12.145 kT | DeltaE = 12.147 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.021 kT | heat = 25.331 kT | DeltaE = 25.310 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.034 kT | heat = 47.364 kT | DeltaE = 47.331 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.000 kT | heat = 28.419 kT | DeltaE = 28.419 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.012 kT | heat = 20.593 kT | DeltaE = 20.581 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.122 kT | heat = 25.189 kT | DeltaE = 25.067 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.781 kT | heat = 9.398 kT | DeltaE = 10.179 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.657 kT | heat = 13.832 kT | DeltaE = 15.489 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.123 kT | heat = -26.115 kT | DeltaE = -24.992 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.267 kT | heat = 30.447 kT | DeltaE = 31.714 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 2.362 kT | heat = -0.655 kT | DeltaE = 1.707 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 8.848 kT | heat = -15.374 kT | DeltaE = -6.526 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 20.358 kT | heat = -2.339 kT | DeltaE = 18.029 20.075 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.001 kT | heat = 11.780 kT | DeltaE = 11.779 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.020 kT | heat = 4.162 kT | DeltaE = 4.142 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.042 kT | heat = 26.625 kT | DeltaE = 26.583 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.052 kT | heat = -11.758 kT | DeltaE = -11.810 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.178 kT | heat = 30.208 kT | DeltaE = 30.030 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.067 kT | heat = -28.293 kT | DeltaE = -28.359 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.137 kT | heat = -48.720 kT | DeltaE = -48.583 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.129 kT | heat = 18.029 kT | DeltaE = 18.159 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.642 kT | heat = -81.250 kT | DeltaE = -80.605 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.095 kT | heat = -87.110 kT | DeltaE = -87.011 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.601 kT | heat = 16.527 kT | DeltaE = 18.133 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.238 kT | heat = -41.635 kT | DeltaE = -39.386 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 8.488 kT | heat = 46.257 kT | DeltaE = 54.753 20.070 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.056 kT | heat = -24.424 kT | DeltaE = -24.480 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.034 kT | heat = -23.294 kT | DeltaE = -23.327 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.005 kT | heat = -24.656 kT | DeltaE = -24.650 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.181 kT | heat = -28.466 kT | DeltaE = -28.284 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.384 kT | heat = -25.457 kT | DeltaE = -25.072 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.650 kT | heat = -75.375 kT | DeltaE = -74.725 timestep = 1.500 fs | nsteps = 64 | pseudowork = 1.189 kT | heat = 1.914 kT | DeltaE = 3.102 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.872 kT | heat = 15.941 kT | DeltaE = 16.813 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.120 kT | heat = -13.352 kT | DeltaE = -12.231 timestep = 1.500 fs | nsteps = 512 | pseudowork = 2.239 kT | heat = -35.547 kT | DeltaE = -33.307 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 2.080 kT | heat = 3.340 kT | DeltaE = 5.420 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.489 kT | heat = -33.873 kT | DeltaE = -32.385 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.212 kT | heat = -56.591 kT | DeltaE = -56.803 20.060 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.071 kT | heat = 24.215 kT | DeltaE = 24.145 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.085 kT | heat = 36.411 kT | DeltaE = 36.328 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.033 kT | heat = -18.577 kT | DeltaE = -18.610 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.041 kT | heat = 23.302 kT | DeltaE = 23.262 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.376 kT | heat = -13.861 kT | DeltaE = -13.483 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.338 kT | heat = 59.961 kT | DeltaE = 60.300 timestep = 2.000 fs | nsteps = 64 | pseudowork = 1.067 kT | heat = -103.351 kT | DeltaE = -102.281 timestep = 2.000 fs | nsteps = 128 | pseudowork = 1.405 kT | heat = -52.820 kT | DeltaE = -51.413 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.999 kT | heat = 27.302 kT | DeltaE = 29.303 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.218 kT | heat = -48.969 kT | DeltaE = -47.750 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.571 kT | heat = 14.360 kT | DeltaE = 13.791 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.257 kT | heat = -65.281 kT | DeltaE = -67.538 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -7.461 kT | heat = -62.064 kT | DeltaE = -69.521 20.423 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.140 kT | heat = -22.309 kT | DeltaE = -22.448 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.217 kT | heat = -23.233 kT | DeltaE = -23.450 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.295 kT | heat = 9.825 kT | DeltaE = 10.121 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.274 kT | heat = 19.310 kT | DeltaE = 19.585 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.005 kT | heat = -56.595 kT | DeltaE = -56.589 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.393 kT | heat = 2.898 kT | DeltaE = 3.290 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.031 kT | heat = 80.901 kT | DeltaE = 80.933 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.475 kT | heat = 6.886 kT | DeltaE = 6.413 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.550 kT | heat = 17.380 kT | DeltaE = 17.931 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.079 kT | heat = -12.043 kT | DeltaE = -12.121 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.393 kT | heat = 15.161 kT | DeltaE = 13.772 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.568 kT | heat = 52.545 kT | DeltaE = 51.982 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -4.832 kT | heat = -86.299 kT | DeltaE = -91.134 20.074 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.036 kT | heat = -24.150 kT | DeltaE = -24.185 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.400 kT | heat = 12.210 kT | DeltaE = 12.611 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.839 kT | heat = 28.771 kT | DeltaE = 29.610 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.187 kT | heat = 40.481 kT | DeltaE = 40.668 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.938 kT | heat = 10.980 kT | DeltaE = 11.918 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.273 kT | heat = -35.982 kT | DeltaE = -35.710 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.534 kT | heat = -18.869 kT | DeltaE = -18.336 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.443 kT | heat = 15.948 kT | DeltaE = 16.388 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.397 kT | heat = 67.131 kT | DeltaE = 69.527 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.502 kT | heat = -57.108 kT | DeltaE = -56.608 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.805 kT | heat = 47.020 kT | DeltaE = 49.825 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 6.595 kT | heat = -29.750 kT | DeltaE = -23.150 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 16.723 kT | heat = -8.381 kT | DeltaE = 8.346 20.070 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.796 kT | heat = 8.689 kT | DeltaE = 9.486 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.604 kT | heat = 30.051 kT | DeltaE = 32.656 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.003 kT | heat = 18.094 kT | DeltaE = 20.098 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.937 kT | heat = 31.189 kT | DeltaE = 33.127 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.888 kT | heat = 27.543 kT | DeltaE = 29.431 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.401 kT | heat = 21.241 kT | DeltaE = 21.642 timestep = 4.000 fs | nsteps = 64 | pseudowork = -0.150 kT | heat = -0.984 kT | DeltaE = -1.133 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.713 kT | heat = 12.670 kT | DeltaE = 14.384 timestep = 4.000 fs | nsteps = 256 | pseudowork = -0.437 kT | heat = -9.579 kT | DeltaE = -10.018 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.886 kT | heat = 88.557 kT | DeltaE = 95.443 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.002 kT | heat = -47.826 kT | DeltaE = -37.824 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 21.535 kT | heat = 18.595 kT | DeltaE = 40.131 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 49.863 kT | heat = 54.271 kT | DeltaE = 104.132 20.418 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.483 kT | heat = 16.991 kT | DeltaE = 18.474 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.097 kT | heat = 11.299 kT | DeltaE = 13.396 timestep = 5.000 fs | nsteps = 4 | pseudowork = 6.887 kT | heat = 48.670 kT | DeltaE = 55.558 timestep = 5.000 fs | nsteps = 8 | pseudowork = 6.504 kT | heat = 59.941 kT | DeltaE = 66.446 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.796 kT | heat = 44.976 kT | DeltaE = 49.774 timestep = 5.000 fs | nsteps = 32 | pseudowork = 9.578 kT | heat = 41.912 kT | DeltaE = 51.491 timestep = 5.000 fs | nsteps = 64 | pseudowork = 7.627 kT | heat = 45.491 kT | DeltaE = 53.120 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.728 kT | heat = 39.523 kT | DeltaE = 48.253 timestep = 5.000 fs | nsteps = 256 | pseudowork = 8.130 kT | heat = 35.623 kT | DeltaE = 43.755 timestep = 5.000 fs | nsteps = 512 | pseudowork = 29.091 kT | heat = -3.856 kT | DeltaE = 25.237 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 56.403 kT | heat = 7.155 kT | DeltaE = 63.563 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 114.420 kT | heat = -91.410 kT | DeltaE = 23.015 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 191.099 kT | heat = -224.578 kT | DeltaE = -33.476 20.111 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.246 kT | heat = 2.108 kT | DeltaE = 7.354 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.275 kT | heat = 7.884 kT | DeltaE = 12.159 timestep = 6.000 fs | nsteps = 4 | pseudowork = 8.210 kT | heat = 39.127 kT | DeltaE = 47.337 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.263 kT | heat = 52.404 kT | DeltaE = 60.668 timestep = 6.000 fs | nsteps = 16 | pseudowork = 13.098 kT | heat = 106.014 kT | DeltaE = 119.112 timestep = 6.000 fs | nsteps = 32 | pseudowork = 14.275 kT | heat = 36.995 kT | DeltaE = 51.271 timestep = 6.000 fs | nsteps = 64 | pseudowork = 16.242 kT | heat = 30.716 kT | DeltaE = 46.959 timestep = 6.000 fs | nsteps = 128 | pseudowork = 30.882 kT | heat = -3.110 kT | DeltaE = 27.772 timestep = 6.000 fs | nsteps = 256 | pseudowork = 37.784 kT | heat = -20.427 kT | DeltaE = 17.356 timestep = 6.000 fs | nsteps = 512 | pseudowork = 64.813 kT | heat = -4.156 kT | DeltaE = 60.658 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 120.023 kT | heat = -61.564 kT | DeltaE = 58.455 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 273.210 kT | heat = -232.976 kT | DeltaE = 40.229 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 554.826 kT | heat = -538.652 kT | DeltaE = 16.166 20.063 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 13.034 kT | heat = 68.744 kT | DeltaE = 81.778 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.750 kT | heat = 88.475 kT | DeltaE = 101.225 timestep = 7.000 fs | nsteps = 4 | pseudowork = 6.732 kT | heat = 66.485 kT | DeltaE = 73.217 timestep = 7.000 fs | nsteps = 8 | pseudowork = 18.023 kT | heat = 10.071 kT | DeltaE = 28.094 timestep = 7.000 fs | nsteps = 16 | pseudowork = 16.145 kT | heat = 30.623 kT | DeltaE = 46.770 timestep = 7.000 fs | nsteps = 32 | pseudowork = 14.067 kT | heat = 20.252 kT | DeltaE = 34.320 timestep = 7.000 fs | nsteps = 64 | pseudowork = 35.697 kT | heat = 38.166 kT | DeltaE = 73.864 timestep = 7.000 fs | nsteps = 128 | pseudowork = 55.699 kT | heat = 9.040 kT | DeltaE = 64.740 timestep = 7.000 fs | nsteps = 256 | pseudowork = 94.315 kT | heat = -56.892 kT | DeltaE = 37.424 timestep = 7.000 fs | nsteps = 512 | pseudowork = 194.081 kT | heat = -112.158 kT | DeltaE = 81.925 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 392.256 kT | heat = -342.189 kT | DeltaE = 50.071 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 752.886 kT | heat = -722.636 kT | DeltaE = 30.258 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1522.092 kT | heat = -1384.016 kT | DeltaE = 138.083 20.425 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 30.526 kT | heat = 40.522 kT | DeltaE = 71.049 timestep = 8.000 fs | nsteps = 2 | pseudowork = 27.558 kT | heat = 41.033 kT | DeltaE = 68.591 timestep = 8.000 fs | nsteps = 4 | pseudowork = 22.193 kT | heat = 37.908 kT | DeltaE = 60.102 timestep = 8.000 fs | nsteps = 8 | pseudowork = 48.006 kT | heat = 77.161 kT | DeltaE = 125.167 timestep = 8.000 fs | nsteps = 16 | pseudowork = 41.276 kT | heat = 60.569 kT | DeltaE = 101.846 timestep = 8.000 fs | nsteps = 32 | pseudowork = 51.965 kT | heat = -14.121 kT | DeltaE = 37.844 timestep = 8.000 fs | nsteps = 64 | pseudowork = 69.202 kT | heat = 46.021 kT | DeltaE = 115.221 timestep = 8.000 fs | nsteps = 128 | pseudowork = 150.502 kT | heat = -6.300 kT | DeltaE = 144.201 timestep = 8.000 fs | nsteps = 256 | pseudowork = 285.660 kT | heat = -167.077 kT | DeltaE = 118.581 timestep = 8.000 fs | nsteps = 512 | pseudowork = 532.033 kT | heat = -328.258 kT | DeltaE = 203.770 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 972.542 kT | heat = -876.137 kT | DeltaE = 96.403 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1960.484 kT | heat = -1823.844 kT | DeltaE = 136.636 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4023.394 kT | heat = -3853.075 kT | DeltaE = 170.323 20.111 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 33.261 kT | heat = 14.789 kT | DeltaE = 48.050 timestep = 9.000 fs | nsteps = 2 | pseudowork = 33.988 kT | heat = 9.061 kT | DeltaE = 43.050 timestep = 9.000 fs | nsteps = 4 | pseudowork = 39.554 kT | heat = 45.446 kT | DeltaE = 85.001 timestep = 9.000 fs | nsteps = 8 | pseudowork = 57.689 kT | heat = 21.475 kT | DeltaE = 79.164 timestep = 9.000 fs | nsteps = 16 | pseudowork = 92.710 kT | heat = 41.288 kT | DeltaE = 133.998 timestep = 9.000 fs | nsteps = 32 | pseudowork = 115.184 kT | heat = -22.563 kT | DeltaE = 92.621 timestep = 9.000 fs | nsteps = 64 | pseudowork = 236.409 kT | heat = -26.717 kT | DeltaE = 209.692 timestep = 9.000 fs | nsteps = 128 | pseudowork = 409.940 kT | heat = -249.149 kT | DeltaE = 160.792 timestep = 9.000 fs | nsteps = 256 | pseudowork = 789.066 kT | heat = -624.640 kT | DeltaE = 164.427 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1437.251 kT | heat = -1308.229 kT | DeltaE = 129.025 timestep = 9.000 fs | nsteps = 1024 | pseudowork = 2878.084 kT | heat = -2803.786 kT | DeltaE = 74.301 timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.097 s 242.689 s elapsed this iteration GHMC sample 140 / 1000 | accepted 9889 / 10000 (98.890 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.011 kT | heat = -3.078 kT | DeltaE = -3.068 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.021 kT | heat = -16.868 kT | DeltaE = -16.847 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.042 kT | heat = -21.960 kT | DeltaE = -21.919 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.118 kT | heat = -6.406 kT | DeltaE = -6.288 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.323 kT | heat = -27.989 kT | DeltaE = -27.666 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.415 kT | heat = -3.696 kT | DeltaE = -3.282 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.458 kT | heat = -21.720 kT | DeltaE = -22.180 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.096 kT | heat = 41.220 kT | DeltaE = 41.314 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.380 kT | heat = 2.879 kT | DeltaE = 3.261 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.761 kT | heat = -51.444 kT | DeltaE = -49.681 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.791 kT | heat = 26.490 kT | DeltaE = 30.281 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.908 kT | heat = 78.007 kT | DeltaE = 89.913 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 26.268 kT | heat = 22.153 kT | DeltaE = 48.417 20.116 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.065 kT | heat = -8.482 kT | DeltaE = -8.417 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.100 kT | heat = -17.288 kT | DeltaE = -17.188 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.128 kT | heat = -14.292 kT | DeltaE = -14.164 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.177 kT | heat = -6.261 kT | DeltaE = -6.084 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.548 kT | heat = 33.372 kT | DeltaE = 33.920 timestep = 1.000 fs | nsteps = 32 | pseudowork = 1.186 kT | heat = 23.518 kT | DeltaE = 24.703 timestep = 1.000 fs | nsteps = 64 | pseudowork = 1.123 kT | heat = -21.768 kT | DeltaE = -20.646 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.652 kT | heat = -45.544 kT | DeltaE = -44.894 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.585 kT | heat = 33.382 kT | DeltaE = 33.965 timestep = 1.000 fs | nsteps = 512 | pseudowork = 2.213 kT | heat = -55.206 kT | DeltaE = -52.996 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.363 kT | heat = 28.683 kT | DeltaE = 31.045 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.240 kT | heat = -44.122 kT | DeltaE = -41.879 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 10.740 kT | heat = 12.624 kT | DeltaE = 23.370 20.123 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.091 kT | heat = -0.036 kT | DeltaE = 0.054 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.119 kT | heat = 7.734 kT | DeltaE = 7.853 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.185 kT | heat = 3.741 kT | DeltaE = 3.926 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.204 kT | heat = -0.219 kT | DeltaE = -0.015 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.212 kT | heat = -33.852 kT | DeltaE = -33.641 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.087 kT | heat = 9.996 kT | DeltaE = 10.082 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.310 kT | heat = 17.802 kT | DeltaE = 17.490 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.134 kT | heat = 33.363 kT | DeltaE = 33.495 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.148 kT | heat = 22.833 kT | DeltaE = 22.683 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.610 kT | heat = 51.055 kT | DeltaE = 51.665 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.689 kT | heat = -37.904 kT | DeltaE = -37.213 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.996 kT | heat = 15.739 kT | DeltaE = 18.739 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.176 kT | heat = 69.305 kT | DeltaE = 69.487 20.125 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.111 kT | heat = 15.093 kT | DeltaE = 15.204 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.176 kT | heat = 40.378 kT | DeltaE = 40.553 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.238 kT | heat = 11.743 kT | DeltaE = 11.981 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.187 kT | heat = 25.898 kT | DeltaE = 26.084 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.395 kT | heat = 6.389 kT | DeltaE = 6.784 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.735 kT | heat = 31.759 kT | DeltaE = 32.495 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.070 kT | heat = 105.938 kT | DeltaE = 106.008 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.206 kT | heat = 41.875 kT | DeltaE = 42.079 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.085 kT | heat = 25.730 kT | DeltaE = 25.814 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.112 kT | heat = 27.192 kT | DeltaE = 27.080 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 2.127 kT | heat = -58.188 kT | DeltaE = -56.060 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 2.093 kT | heat = -54.703 kT | DeltaE = -52.605 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.444 kT | heat = 55.174 kT | DeltaE = 53.730 20.128 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.125 kT | heat = -11.038 kT | DeltaE = -10.913 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.274 kT | heat = 3.780 kT | DeltaE = 4.054 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.045 kT | heat = 6.125 kT | DeltaE = 6.080 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.224 kT | heat = 25.613 kT | DeltaE = 25.838 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.169 kT | heat = 24.521 kT | DeltaE = 24.690 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.449 kT | heat = -43.730 kT | DeltaE = -44.179 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.478 kT | heat = -40.070 kT | DeltaE = -40.547 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.383 kT | heat = -7.947 kT | DeltaE = -8.329 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.369 kT | heat = 84.277 kT | DeltaE = 83.909 timestep = 2.500 fs | nsteps = 512 | pseudowork = -3.096 kT | heat = 35.910 kT | DeltaE = 32.816 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -2.026 kT | heat = 85.967 kT | DeltaE = 83.942 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.719 kT | heat = 36.382 kT | DeltaE = 37.102 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.214 kT | heat = 105.888 kT | DeltaE = 108.108 20.120 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.471 kT | heat = 37.179 kT | DeltaE = 37.650 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.477 kT | heat = 27.257 kT | DeltaE = 27.733 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.741 kT | heat = 20.306 kT | DeltaE = 21.047 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.146 kT | heat = 54.669 kT | DeltaE = 55.815 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.056 kT | heat = 24.481 kT | DeltaE = 24.425 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.642 kT | heat = -13.469 kT | DeltaE = -12.827 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.346 kT | heat = -55.007 kT | DeltaE = -54.659 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.158 kT | heat = 36.422 kT | DeltaE = 36.264 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.214 kT | heat = 23.376 kT | DeltaE = 24.589 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.959 kT | heat = 45.031 kT | DeltaE = 47.990 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.451 kT | heat = 135.308 kT | DeltaE = 138.754 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.801 kT | heat = 84.940 kT | DeltaE = 90.740 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 13.567 kT | heat = 48.462 kT | DeltaE = 62.024 20.256 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.882 kT | heat = -17.117 kT | DeltaE = -16.235 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.289 kT | heat = 30.210 kT | DeltaE = 31.499 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.292 kT | heat = -12.530 kT | DeltaE = -12.822 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.701 kT | heat = 27.377 kT | DeltaE = 29.077 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.207 kT | heat = 37.625 kT | DeltaE = 39.833 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.114 kT | heat = 24.067 kT | DeltaE = 25.180 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.914 kT | heat = 50.234 kT | DeltaE = 53.148 timestep = 4.000 fs | nsteps = 128 | pseudowork = 5.956 kT | heat = 168.142 kT | DeltaE = 174.097 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.079 kT | heat = 46.071 kT | DeltaE = 51.148 timestep = 4.000 fs | nsteps = 512 | pseudowork = 10.055 kT | heat = 59.868 kT | DeltaE = 69.922 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.727 kT | heat = 89.072 kT | DeltaE = 101.796 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 20.142 kT | heat = 9.872 kT | DeltaE = 30.011 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 41.137 kT | heat = 44.869 kT | DeltaE = 86.001 20.101 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.407 kT | heat = 28.226 kT | DeltaE = 30.633 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.030 kT | heat = 25.891 kT | DeltaE = 29.921 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.089 kT | heat = -4.018 kT | DeltaE = -2.929 timestep = 5.000 fs | nsteps = 8 | pseudowork = -0.045 kT | heat = -42.003 kT | DeltaE = -42.047 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.932 kT | heat = 47.406 kT | DeltaE = 50.339 timestep = 5.000 fs | nsteps = 32 | pseudowork = -0.658 kT | heat = 46.319 kT | DeltaE = 45.662 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.976 kT | heat = 49.121 kT | DeltaE = 54.098 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.169 kT | heat = 23.530 kT | DeltaE = 29.701 timestep = 5.000 fs | nsteps = 256 | pseudowork = 9.002 kT | heat = 39.948 kT | DeltaE = 48.952 timestep = 5.000 fs | nsteps = 512 | pseudowork = 15.195 kT | heat = 56.831 kT | DeltaE = 72.028 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 40.884 kT | heat = 36.923 kT | DeltaE = 77.808 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 102.085 kT | heat = -45.958 kT | DeltaE = 56.126 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 197.163 kT | heat = -98.261 kT | DeltaE = 98.899 20.125 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.595 kT | heat = 3.096 kT | DeltaE = 8.691 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.071 kT | heat = 32.070 kT | DeltaE = 37.141 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.507 kT | heat = 12.474 kT | DeltaE = 15.981 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.418 kT | heat = 54.856 kT | DeltaE = 63.274 timestep = 6.000 fs | nsteps = 16 | pseudowork = 3.924 kT | heat = 47.505 kT | DeltaE = 51.429 timestep = 6.000 fs | nsteps = 32 | pseudowork = 6.753 kT | heat = 33.638 kT | DeltaE = 40.391 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.345 kT | heat = 45.413 kT | DeltaE = 58.757 timestep = 6.000 fs | nsteps = 128 | pseudowork = 16.888 kT | heat = 53.447 kT | DeltaE = 70.335 timestep = 6.000 fs | nsteps = 256 | pseudowork = 43.258 kT | heat = 43.145 kT | DeltaE = 86.401 timestep = 6.000 fs | nsteps = 512 | pseudowork = 58.326 kT | heat = 24.445 kT | DeltaE = 82.770 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 119.790 kT | heat = -4.974 kT | DeltaE = 114.813 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 269.304 kT | heat = -225.180 kT | DeltaE = 44.116 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 500.285 kT | heat = -338.440 kT | DeltaE = 161.834 20.404 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 10.368 kT | heat = 23.120 kT | DeltaE = 33.489 timestep = 7.000 fs | nsteps = 2 | pseudowork = 16.703 kT | heat = 39.309 kT | DeltaE = 56.012 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.921 kT | heat = -9.727 kT | DeltaE = -0.807 timestep = 7.000 fs | nsteps = 8 | pseudowork = 7.721 kT | heat = 10.542 kT | DeltaE = 18.264 timestep = 7.000 fs | nsteps = 16 | pseudowork = 10.274 kT | heat = 73.933 kT | DeltaE = 84.208 timestep = 7.000 fs | nsteps = 32 | pseudowork = 19.209 kT | heat = 72.430 kT | DeltaE = 91.639 timestep = 7.000 fs | nsteps = 64 | pseudowork = 42.562 kT | heat = 40.191 kT | DeltaE = 82.753 timestep = 7.000 fs | nsteps = 128 | pseudowork = 58.007 kT | heat = 16.315 kT | DeltaE = 74.323 timestep = 7.000 fs | nsteps = 256 | pseudowork = 106.947 kT | heat = 55.642 kT | DeltaE = 162.590 timestep = 7.000 fs | nsteps = 512 | pseudowork = 194.772 kT | heat = -6.156 kT | DeltaE = 188.614 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 380.173 kT | heat = -224.880 kT | DeltaE = 155.291 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 775.869 kT | heat = -632.499 kT | DeltaE = 143.367 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1462.208 kT | heat = -1305.096 kT | DeltaE = 157.109 20.078 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 20.523 kT | heat = 21.039 kT | DeltaE = 41.562 timestep = 8.000 fs | nsteps = 2 | pseudowork = 26.842 kT | heat = 25.120 kT | DeltaE = 51.963 timestep = 8.000 fs | nsteps = 4 | pseudowork = 30.165 kT | heat = 90.036 kT | DeltaE = 120.201 timestep = 8.000 fs | nsteps = 8 | pseudowork = 37.058 kT | heat = 54.128 kT | DeltaE = 91.187 timestep = 8.000 fs | nsteps = 16 | pseudowork = 35.226 kT | heat = 122.350 kT | DeltaE = 157.575 timestep = 8.000 fs | nsteps = 32 | pseudowork = 36.979 kT | heat = 69.254 kT | DeltaE = 106.232 timestep = 8.000 fs | nsteps = 64 | pseudowork = 44.276 kT | heat = 115.222 kT | DeltaE = 159.499 timestep = 8.000 fs | nsteps = 128 | pseudowork = 111.839 kT | heat = 51.966 kT | DeltaE = 163.805 timestep = 8.000 fs | nsteps = 256 | pseudowork = 256.938 kT | heat = -106.641 kT | DeltaE = 150.297 timestep = 8.000 fs | nsteps = 512 | pseudowork = 529.378 kT | heat = -295.966 kT | DeltaE = 233.413 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1059.658 kT | heat = -901.877 kT | DeltaE = 157.784 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2065.796 kT | heat = -1806.843 kT | DeltaE = 258.956 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4073.503 kT | heat = -3898.107 kT | DeltaE = 175.386 20.030 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 41.387 kT | heat = 16.194 kT | DeltaE = 57.582 timestep = 9.000 fs | nsteps = 2 | pseudowork = 47.367 kT | heat = 42.610 kT | DeltaE = 89.977 timestep = 9.000 fs | nsteps = 4 | pseudowork = 54.926 kT | heat = -14.766 kT | DeltaE = 40.161 timestep = 9.000 fs | nsteps = 8 | pseudowork = 63.416 kT | heat = 65.251 kT | DeltaE = 128.668 timestep = 9.000 fs | nsteps = 16 | pseudowork = 103.626 kT | heat = 36.237 kT | DeltaE = 139.863 timestep = 9.000 fs | nsteps = 32 | pseudowork = 163.697 kT | heat = -68.306 kT | DeltaE = 95.391 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.315 s 242.172 s elapsed this iteration GHMC sample 141 / 1000 | accepted 9901 / 10000 (99.010 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.064 kT | heat = 1.071 kT | DeltaE = 1.007 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.110 kT | heat = 0.190 kT | DeltaE = 0.080 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.164 kT | heat = -17.309 kT | DeltaE = -17.473 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.188 kT | heat = -42.487 kT | DeltaE = -42.676 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.224 kT | heat = -37.789 kT | DeltaE = -38.013 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.291 kT | heat = -25.079 kT | DeltaE = -25.369 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.356 kT | heat = -23.211 kT | DeltaE = -23.566 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.968 kT | heat = -50.124 kT | DeltaE = -49.156 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.216 kT | heat = -60.120 kT | DeltaE = -58.903 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.074 kT | heat = -28.175 kT | DeltaE = -23.101 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.500 kT | heat = -18.690 kT | DeltaE = -11.188 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.416 kT | heat = -12.254 kT | DeltaE = -1.837 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 22.236 kT | heat = -27.675 kT | DeltaE = -5.438 20.089 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.060 kT | heat = 1.614 kT | DeltaE = 1.554 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.096 kT | heat = -7.078 kT | DeltaE = -7.174 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.180 kT | heat = -32.238 kT | DeltaE = -32.418 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.210 kT | heat = -34.862 kT | DeltaE = -35.072 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.144 kT | heat = -2.907 kT | DeltaE = -3.050 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.026 kT | heat = -14.608 kT | DeltaE = -14.582 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.500 kT | heat = -21.955 kT | DeltaE = -21.455 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.700 kT | heat = -68.190 kT | DeltaE = -67.490 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.512 kT | heat = -37.153 kT | DeltaE = -35.643 timestep = 1.000 fs | nsteps = 512 | pseudowork = 3.122 kT | heat = 64.980 kT | DeltaE = 68.098 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 3.841 kT | heat = 37.873 kT | DeltaE = 41.715 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.423 kT | heat = -61.001 kT | DeltaE = -58.577 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 7.559 kT | heat = -63.091 kT | DeltaE = -55.527 20.065 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.085 kT | heat = 1.786 kT | DeltaE = 1.702 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.109 kT | heat = -13.732 kT | DeltaE = -13.841 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.210 kT | heat = -27.551 kT | DeltaE = -27.761 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.193 kT | heat = -7.190 kT | DeltaE = -7.383 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.151 kT | heat = -22.089 kT | DeltaE = -21.939 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.274 kT | heat = -4.788 kT | DeltaE = -5.063 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.607 kT | heat = 13.034 kT | DeltaE = 12.426 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.485 kT | heat = -42.436 kT | DeltaE = -43.922 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.653 kT | heat = -78.588 kT | DeltaE = -80.243 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.348 kT | heat = -41.962 kT | DeltaE = -41.615 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.582 kT | heat = 13.254 kT | DeltaE = 12.666 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.305 kT | heat = -84.380 kT | DeltaE = -84.689 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -2.160 kT | heat = -51.245 kT | DeltaE = -53.405 20.413 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.127 kT | heat = -10.576 kT | DeltaE = -10.703 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.212 kT | heat = -6.798 kT | DeltaE = -7.010 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.697 kT | heat = -55.206 kT | DeltaE = -55.902 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.527 kT | heat = -66.020 kT | DeltaE = -66.547 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.265 kT | heat = -48.753 kT | DeltaE = -49.017 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.168 kT | heat = -74.456 kT | DeltaE = -74.624 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.901 kT | heat = -51.883 kT | DeltaE = -52.784 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.065 kT | heat = -41.618 kT | DeltaE = -41.554 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.872 kT | heat = -35.943 kT | DeltaE = -35.072 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.512 kT | heat = -60.812 kT | DeltaE = -59.299 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.010 kT | heat = -34.594 kT | DeltaE = -34.585 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.131 kT | heat = -55.198 kT | DeltaE = -55.328 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.479 kT | heat = -21.178 kT | DeltaE = -22.652 20.088 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.027 kT | heat = -27.107 kT | DeltaE = -27.134 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.001 kT | heat = -8.422 kT | DeltaE = -8.421 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.220 kT | heat = 4.781 kT | DeltaE = 5.001 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.483 kT | heat = -21.782 kT | DeltaE = -22.266 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.221 kT | heat = -12.761 kT | DeltaE = -12.540 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.143 kT | heat = 13.562 kT | DeltaE = 13.418 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.519 kT | heat = -44.484 kT | DeltaE = -45.004 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.766 kT | heat = -34.303 kT | DeltaE = -35.072 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.983 kT | heat = -100.163 kT | DeltaE = -102.148 timestep = 2.500 fs | nsteps = 512 | pseudowork = -4.467 kT | heat = -109.876 kT | DeltaE = -114.345 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -5.807 kT | heat = -19.014 kT | DeltaE = -24.823 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -10.967 kT | heat = -107.379 kT | DeltaE = -118.349 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -8.831 kT | heat = 40.169 kT | DeltaE = 31.342 20.058 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.580 kT | heat = -10.818 kT | DeltaE = -11.397 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.912 kT | heat = -20.811 kT | DeltaE = -21.722 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.733 kT | heat = 9.449 kT | DeltaE = 8.717 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.097 kT | heat = -25.090 kT | DeltaE = -24.992 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.641 kT | heat = -50.282 kT | DeltaE = -50.922 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.815 kT | heat = -21.265 kT | DeltaE = -20.449 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.827 kT | heat = -59.437 kT | DeltaE = -58.608 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.160 kT | heat = -59.044 kT | DeltaE = -59.202 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.615 kT | heat = -53.090 kT | DeltaE = -50.473 timestep = 3.000 fs | nsteps = 512 | pseudowork = 4.691 kT | heat = -22.112 kT | DeltaE = -17.417 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.324 kT | heat = 5.510 kT | DeltaE = 9.837 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.110 kT | heat = 43.431 kT | DeltaE = 44.544 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 4.582 kT | heat = -12.086 kT | DeltaE = -7.498 20.459 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.346 kT | heat = -17.954 kT | DeltaE = -18.300 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.217 kT | heat = 15.726 kT | DeltaE = 15.510 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.573 kT | heat = -11.464 kT | DeltaE = -12.036 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.185 kT | heat = -5.731 kT | DeltaE = -5.547 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.590 kT | heat = 21.626 kT | DeltaE = 21.035 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.821 kT | heat = 39.951 kT | DeltaE = 41.771 timestep = 4.000 fs | nsteps = 64 | pseudowork = -1.752 kT | heat = -55.511 kT | DeltaE = -57.263 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.302 kT | heat = -57.548 kT | DeltaE = -57.245 timestep = 4.000 fs | nsteps = 256 | pseudowork = 0.964 kT | heat = -19.312 kT | DeltaE = -18.347 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.845 kT | heat = 15.206 kT | DeltaE = 22.051 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 16.520 kT | heat = -47.576 kT | DeltaE = -31.055 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 18.049 kT | heat = 7.188 kT | DeltaE = 25.236 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 44.836 kT | heat = 11.642 kT | DeltaE = 56.483 20.189 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.045 kT | heat = -7.288 kT | DeltaE = -7.243 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.693 kT | heat = -59.336 kT | DeltaE = -60.029 timestep = 5.000 fs | nsteps = 4 | pseudowork = -1.716 kT | heat = -51.507 kT | DeltaE = -53.223 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.342 kT | heat = -34.562 kT | DeltaE = -34.220 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.879 kT | heat = -5.168 kT | DeltaE = -3.290 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.244 kT | heat = -67.014 kT | DeltaE = -64.771 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.818 kT | heat = -61.282 kT | DeltaE = -54.464 timestep = 5.000 fs | nsteps = 128 | pseudowork = 11.710 kT | heat = -22.696 kT | DeltaE = -10.987 timestep = 5.000 fs | nsteps = 256 | pseudowork = 22.342 kT | heat = 69.522 kT | DeltaE = 91.862 timestep = 5.000 fs | nsteps = 512 | pseudowork = 36.851 kT | heat = 16.697 kT | DeltaE = 53.546 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 50.826 kT | heat = 3.778 kT | DeltaE = 54.606 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 80.519 kT | heat = -134.038 kT | DeltaE = -53.514 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 178.631 kT | heat = -237.274 kT | DeltaE = -58.641 20.104 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.675 kT | heat = 6.535 kT | DeltaE = 8.210 timestep = 6.000 fs | nsteps = 2 | pseudowork = 1.814 kT | heat = 25.785 kT | DeltaE = 27.599 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.250 kT | heat = -33.840 kT | DeltaE = -26.589 timestep = 6.000 fs | nsteps = 8 | pseudowork = 4.533 kT | heat = -27.793 kT | DeltaE = -23.259 timestep = 6.000 fs | nsteps = 16 | pseudowork = 10.312 kT | heat = 83.056 kT | DeltaE = 93.367 timestep = 6.000 fs | nsteps = 32 | pseudowork = 15.118 kT | heat = 36.478 kT | DeltaE = 51.596 timestep = 6.000 fs | nsteps = 64 | pseudowork = 17.117 kT | heat = -70.554 kT | DeltaE = -53.437 timestep = 6.000 fs | nsteps = 128 | pseudowork = 20.643 kT | heat = -67.969 kT | DeltaE = -47.325 timestep = 6.000 fs | nsteps = 256 | pseudowork = 43.090 kT | heat = -25.640 kT | DeltaE = 17.451 timestep = 6.000 fs | nsteps = 512 | pseudowork = 78.684 kT | heat = -4.537 kT | DeltaE = 74.146 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 160.046 kT | heat = -153.157 kT | DeltaE = 6.886 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 294.189 kT | heat = -274.977 kT | DeltaE = 19.210 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 527.594 kT | heat = -515.747 kT | DeltaE = 11.844 20.509 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 9.419 kT | heat = 38.472 kT | DeltaE = 47.891 timestep = 7.000 fs | nsteps = 2 | pseudowork = 14.862 kT | heat = 36.079 kT | DeltaE = 50.942 timestep = 7.000 fs | nsteps = 4 | pseudowork = 10.460 kT | heat = -16.602 kT | DeltaE = -6.142 timestep = 7.000 fs | nsteps = 8 | pseudowork = 12.827 kT | heat = 19.103 kT | DeltaE = 31.931 timestep = 7.000 fs | nsteps = 16 | pseudowork = 19.954 kT | heat = 24.732 kT | DeltaE = 44.687 timestep = 7.000 fs | nsteps = 32 | pseudowork = 13.545 kT | heat = 12.581 kT | DeltaE = 26.126 timestep = 7.000 fs | nsteps = 64 | pseudowork = 19.910 kT | heat = -30.742 kT | DeltaE = -10.832 timestep = 7.000 fs | nsteps = 128 | pseudowork = 41.042 kT | heat = -7.872 kT | DeltaE = 33.170 timestep = 7.000 fs | nsteps = 256 | pseudowork = 77.888 kT | heat = -74.222 kT | DeltaE = 3.665 timestep = 7.000 fs | nsteps = 512 | pseudowork = 172.403 kT | heat = -75.606 kT | DeltaE = 96.796 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 378.179 kT | heat = -319.740 kT | DeltaE = 58.435 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 743.477 kT | heat = -643.119 kT | DeltaE = 100.354 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1412.662 kT | heat = -1304.017 kT | DeltaE = 108.644 20.101 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 13.971 kT | heat = 7.285 kT | DeltaE = 21.256 timestep = 8.000 fs | nsteps = 2 | pseudowork = 14.491 kT | heat = 19.890 kT | DeltaE = 34.381 timestep = 8.000 fs | nsteps = 4 | pseudowork = 19.745 kT | heat = 8.329 kT | DeltaE = 28.073 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.012 kT | heat = 24.083 kT | DeltaE = 54.095 timestep = 8.000 fs | nsteps = 16 | pseudowork = 39.938 kT | heat = 41.509 kT | DeltaE = 81.447 timestep = 8.000 fs | nsteps = 32 | pseudowork = 43.652 kT | heat = -5.849 kT | DeltaE = 37.803 timestep = 8.000 fs | nsteps = 64 | pseudowork = 87.154 kT | heat = -41.360 kT | DeltaE = 45.794 timestep = 8.000 fs | nsteps = 128 | pseudowork = 141.049 kT | heat = -55.206 kT | DeltaE = 85.843 timestep = 8.000 fs | nsteps = 256 | pseudowork = 281.665 kT | heat = -214.242 kT | DeltaE = 67.422 timestep = 8.000 fs | nsteps = 512 | pseudowork = 523.936 kT | heat = -414.979 kT | DeltaE = 108.952 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1047.857 kT | heat = -945.011 kT | DeltaE = 102.840 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2081.347 kT | heat = -1922.968 kT | DeltaE = 158.375 timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.103 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 40.337 kT | heat = 12.282 kT | DeltaE = 52.619 timestep = 9.000 fs | nsteps = 2 | pseudowork = 35.663 kT | heat = 39.526 kT | DeltaE = 75.189 timestep = 9.000 fs | nsteps = 4 | pseudowork = 52.312 kT | heat = 8.321 kT | DeltaE = 60.634 timestep = 9.000 fs | nsteps = 8 | pseudowork = 48.608 kT | heat = 12.948 kT | DeltaE = 61.555 timestep = 9.000 fs | nsteps = 16 | pseudowork = 68.252 kT | heat = -31.417 kT | DeltaE = 36.835 timestep = 9.000 fs | nsteps = 32 | pseudowork = 89.686 kT | heat = -84.068 kT | DeltaE = 5.618 timestep = 9.000 fs | nsteps = 64 | pseudowork = 192.119 kT | heat = -56.536 kT | DeltaE = 135.583 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.388 s 242.869 s elapsed this iteration GHMC sample 142 / 1000 | accepted 9874 / 10000 (98.740 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.031 kT | heat = -2.809 kT | DeltaE = -2.778 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.034 kT | heat = 2.966 kT | DeltaE = 2.999 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.025 kT | heat = 4.833 kT | DeltaE = 4.858 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.043 kT | heat = -0.127 kT | DeltaE = -0.084 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.078 kT | heat = -8.062 kT | DeltaE = -8.139 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.412 kT | heat = 14.463 kT | DeltaE = 14.052 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.350 kT | heat = -34.277 kT | DeltaE = -34.626 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.071 kT | heat = -30.919 kT | DeltaE = -30.846 timestep = 0.500 fs | nsteps = 256 | pseudowork = -0.467 kT | heat = -29.952 kT | DeltaE = -30.418 timestep = 0.500 fs | nsteps = 512 | pseudowork = 0.371 kT | heat = -20.740 kT | DeltaE = -20.369 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 1.804 kT | heat = 44.506 kT | DeltaE = 46.312 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.203 kT | heat = 7.459 kT | DeltaE = 17.665 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 23.317 kT | heat = 17.756 kT | DeltaE = 41.073 20.030 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.023 kT | heat = 1.391 kT | DeltaE = 1.413 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.044 kT | heat = 14.287 kT | DeltaE = 14.331 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.090 kT | heat = 22.695 kT | DeltaE = 22.786 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.255 kT | heat = 25.788 kT | DeltaE = 26.044 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.237 kT | heat = -29.229 kT | DeltaE = -28.992 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.022 kT | heat = -89.664 kT | DeltaE = -89.642 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.927 kT | heat = -30.500 kT | DeltaE = -29.574 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.672 kT | heat = 32.797 kT | DeltaE = 33.467 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.625 kT | heat = -36.475 kT | DeltaE = -35.850 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.856 kT | heat = -48.303 kT | DeltaE = -47.448 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.295 kT | heat = 30.072 kT | DeltaE = 30.364 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.816 kT | heat = 18.799 kT | DeltaE = 19.613 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.748 kT | heat = -7.628 kT | DeltaE = -4.879 20.316 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.077 kT | heat = 11.213 kT | DeltaE = 11.289 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.092 kT | heat = 10.937 kT | DeltaE = 11.028 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.097 kT | heat = 3.446 kT | DeltaE = 3.543 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.001 kT | heat = -12.277 kT | DeltaE = -12.279 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.291 kT | heat = 3.914 kT | DeltaE = 3.622 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.107 kT | heat = -9.287 kT | DeltaE = -9.395 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.269 kT | heat = 4.018 kT | DeltaE = 3.749 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.043 kT | heat = -5.316 kT | DeltaE = -6.361 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.989 kT | heat = -4.854 kT | DeltaE = -5.844 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.309 kT | heat = 50.550 kT | DeltaE = 50.240 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.090 kT | heat = -36.894 kT | DeltaE = -36.979 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.414 kT | heat = 27.031 kT | DeltaE = 23.624 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -1.340 kT | heat = 119.279 kT | DeltaE = 117.941 20.042 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.110 kT | heat = -13.762 kT | DeltaE = -13.652 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.058 kT | heat = 2.026 kT | DeltaE = 2.083 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.027 kT | heat = 49.596 kT | DeltaE = 49.623 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.412 kT | heat = 39.246 kT | DeltaE = 39.659 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.908 kT | heat = 58.254 kT | DeltaE = 59.162 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.818 kT | heat = 3.721 kT | DeltaE = 4.539 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.062 kT | heat = 30.753 kT | DeltaE = 30.691 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.293 kT | heat = 19.079 kT | DeltaE = 19.372 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.679 kT | heat = -65.866 kT | DeltaE = -65.188 timestep = 2.000 fs | nsteps = 512 | pseudowork = 1.340 kT | heat = 71.912 kT | DeltaE = 73.250 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.967 kT | heat = -63.764 kT | DeltaE = -62.800 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.794 kT | heat = -0.116 kT | DeltaE = -2.909 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.015 kT | heat = 40.963 kT | DeltaE = 37.946 20.057 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.233 kT | heat = 10.798 kT | DeltaE = 11.032 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.407 kT | heat = 5.625 kT | DeltaE = 6.032 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.739 kT | heat = -3.807 kT | DeltaE = -3.068 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.404 kT | heat = 3.418 kT | DeltaE = 3.822 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.511 kT | heat = -65.332 kT | DeltaE = -65.843 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.191 kT | heat = -44.554 kT | DeltaE = -44.363 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.303 kT | heat = -26.152 kT | DeltaE = -25.849 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.194 kT | heat = 33.052 kT | DeltaE = 33.245 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.325 kT | heat = -20.397 kT | DeltaE = -19.070 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.570 kT | heat = -6.036 kT | DeltaE = -3.465 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.314 kT | heat = -26.597 kT | DeltaE = -27.908 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -6.884 kT | heat = -24.539 kT | DeltaE = -31.421 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -12.231 kT | heat = 10.324 kT | DeltaE = -1.901 20.485 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.352 kT | heat = -13.697 kT | DeltaE = -13.346 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.451 kT | heat = 20.764 kT | DeltaE = 21.215 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.525 kT | heat = -5.671 kT | DeltaE = -5.146 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.415 kT | heat = 41.449 kT | DeltaE = 41.863 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.465 kT | heat = 58.088 kT | DeltaE = 58.554 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.045 kT | heat = 73.972 kT | DeltaE = 73.927 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.654 kT | heat = 56.482 kT | DeltaE = 55.829 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.875 kT | heat = 6.843 kT | DeltaE = 5.967 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.053 kT | heat = -7.717 kT | DeltaE = -7.771 timestep = 3.000 fs | nsteps = 512 | pseudowork = -0.151 kT | heat = -39.996 kT | DeltaE = -40.147 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.046 kT | heat = 105.048 kT | DeltaE = 106.090 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.650 kT | heat = 36.601 kT | DeltaE = 38.246 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 0.840 kT | heat = 3.112 kT | DeltaE = 3.953 20.109 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.431 kT | heat = 44.462 kT | DeltaE = 45.893 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.175 kT | heat = 28.173 kT | DeltaE = 30.348 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.581 kT | heat = 66.516 kT | DeltaE = 70.098 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.762 kT | heat = 22.399 kT | DeltaE = 24.161 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.678 kT | heat = 64.407 kT | DeltaE = 66.085 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.149 kT | heat = 55.198 kT | DeltaE = 55.348 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.775 kT | heat = 63.936 kT | DeltaE = 68.710 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.739 kT | heat = 105.370 kT | DeltaE = 109.109 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.574 kT | heat = 20.175 kT | DeltaE = 26.751 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.282 kT | heat = 38.865 kT | DeltaE = 50.148 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 19.465 kT | heat = 14.492 kT | DeltaE = 33.960 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 34.871 kT | heat = -28.740 kT | DeltaE = 6.136 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 46.721 kT | heat = -84.005 kT | DeltaE = -37.274 20.077 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 3.530 kT | heat = 5.774 kT | DeltaE = 9.304 timestep = 5.000 fs | nsteps = 2 | pseudowork = 6.503 kT | heat = 35.104 kT | DeltaE = 41.608 timestep = 5.000 fs | nsteps = 4 | pseudowork = 8.725 kT | heat = 60.166 kT | DeltaE = 68.890 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.571 kT | heat = 1.703 kT | DeltaE = 5.274 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.811 kT | heat = 44.294 kT | DeltaE = 49.104 timestep = 5.000 fs | nsteps = 32 | pseudowork = 5.865 kT | heat = 82.787 kT | DeltaE = 88.651 timestep = 5.000 fs | nsteps = 64 | pseudowork = 12.222 kT | heat = 56.303 kT | DeltaE = 68.525 timestep = 5.000 fs | nsteps = 128 | pseudowork = 13.204 kT | heat = 16.492 kT | DeltaE = 29.696 timestep = 5.000 fs | nsteps = 256 | pseudowork = 22.357 kT | heat = -13.320 kT | DeltaE = 9.038 timestep = 5.000 fs | nsteps = 512 | pseudowork = 33.468 kT | heat = 4.239 kT | DeltaE = 37.709 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 64.795 kT | heat = -3.655 kT | DeltaE = 61.144 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 92.267 kT | heat = -12.026 kT | DeltaE = 80.246 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 197.251 kT | heat = -150.555 kT | DeltaE = 46.703 20.508 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 7.182 kT | heat = 10.676 kT | DeltaE = 17.859 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.813 kT | heat = 31.393 kT | DeltaE = 39.206 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.505 kT | heat = 18.829 kT | DeltaE = 24.334 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.749 kT | heat = 50.574 kT | DeltaE = 61.323 timestep = 6.000 fs | nsteps = 16 | pseudowork = 15.895 kT | heat = 111.096 kT | DeltaE = 126.991 timestep = 6.000 fs | nsteps = 32 | pseudowork = 16.972 kT | heat = 79.634 kT | DeltaE = 96.607 timestep = 6.000 fs | nsteps = 64 | pseudowork = 16.851 kT | heat = 78.866 kT | DeltaE = 95.717 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.136 kT | heat = 3.195 kT | DeltaE = 30.331 timestep = 6.000 fs | nsteps = 256 | pseudowork = 44.857 kT | heat = 26.004 kT | DeltaE = 70.863 timestep = 6.000 fs | nsteps = 512 | pseudowork = 83.771 kT | heat = -21.536 kT | DeltaE = 62.238 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 170.026 kT | heat = -66.445 kT | DeltaE = 103.586 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 290.199 kT | heat = -204.505 kT | DeltaE = 85.698 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 577.629 kT | heat = -464.388 kT | DeltaE = 113.246 20.086 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.225 kT | heat = -0.960 kT | DeltaE = 5.265 timestep = 7.000 fs | nsteps = 2 | pseudowork = 9.625 kT | heat = -1.814 kT | DeltaE = 7.811 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.358 kT | heat = 2.824 kT | DeltaE = 10.182 timestep = 7.000 fs | nsteps = 8 | pseudowork = 16.269 kT | heat = 40.392 kT | DeltaE = 56.661 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.803 kT | heat = 17.122 kT | DeltaE = 35.925 timestep = 7.000 fs | nsteps = 32 | pseudowork = 34.300 kT | heat = 69.094 kT | DeltaE = 103.394 timestep = 7.000 fs | nsteps = 64 | pseudowork = 29.857 kT | heat = -57.569 kT | DeltaE = -27.711 timestep = 7.000 fs | nsteps = 128 | pseudowork = 54.279 kT | heat = -18.000 kT | DeltaE = 36.280 timestep = 7.000 fs | nsteps = 256 | pseudowork = 120.398 kT | heat = 28.241 kT | DeltaE = 148.641 timestep = 7.000 fs | nsteps = 512 | pseudowork = 212.219 kT | heat = -104.211 kT | DeltaE = 108.008 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 401.304 kT | heat = -228.544 kT | DeltaE = 172.758 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 758.684 kT | heat = -647.487 kT | DeltaE = 111.196 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1418.536 kT | heat = -1242.698 kT | DeltaE = 175.840 20.084 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 23.196 kT | heat = -3.294 kT | DeltaE = 19.902 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.032 kT | heat = 4.545 kT | DeltaE = 20.577 timestep = 8.000 fs | nsteps = 4 | pseudowork = 30.160 kT | heat = 9.457 kT | DeltaE = 39.618 timestep = 8.000 fs | nsteps = 8 | pseudowork = 29.994 kT | heat = 79.350 kT | DeltaE = 109.345 timestep = 8.000 fs | nsteps = 16 | pseudowork = 36.899 kT | heat = 71.860 kT | DeltaE = 108.759 timestep = 8.000 fs | nsteps = 32 | pseudowork = 58.590 kT | heat = 93.000 kT | DeltaE = 151.591 timestep = 8.000 fs | nsteps = 64 | pseudowork = 97.436 kT | heat = 35.685 kT | DeltaE = 133.123 timestep = 8.000 fs | nsteps = 128 | pseudowork = 157.154 kT | heat = 4.258 kT | DeltaE = 161.414 timestep = 8.000 fs | nsteps = 256 | pseudowork = 270.932 kT | heat = -207.234 kT | DeltaE = 63.700 timestep = 8.000 fs | nsteps = 512 | pseudowork = 503.473 kT | heat = -433.499 kT | DeltaE = 69.975 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 959.200 kT | heat = -910.217 kT | DeltaE = 48.980 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1984.312 kT | heat = -1786.780 kT | DeltaE = 197.529 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3900.095 kT | heat = -3699.882 kT | DeltaE = 200.204 20.527 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 57.013 kT | heat = 27.615 kT | DeltaE = 84.628 timestep = 9.000 fs | nsteps = 2 | pseudowork = 51.770 kT | heat = 73.455 kT | DeltaE = 125.225 timestep = 9.000 fs | nsteps = 4 | pseudowork = 58.704 kT | heat = 77.268 kT | DeltaE = 135.972 timestep = 9.000 fs | nsteps = 8 | pseudowork = 78.076 kT | heat = 70.941 kT | DeltaE = 149.017 timestep = 9.000 fs | nsteps = 16 | pseudowork = 124.944 kT | heat = 88.395 kT | DeltaE = 213.338 timestep = 9.000 fs | nsteps = 32 | pseudowork = 137.115 kT | heat = 1.721 kT | DeltaE = 138.835 timestep = 9.000 fs | nsteps = 64 | pseudowork = 243.943 kT | heat = -124.034 kT | DeltaE = 119.910 timestep = 9.000 fs | nsteps = 128 | pseudowork = 431.295 kT | heat = -301.037 kT | DeltaE = 130.260 timestep = 9.000 fs | nsteps = 256 | pseudowork = 764.258 kT | heat = -536.490 kT | DeltaE = 227.770 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1465.333 kT | heat = -1301.441 kT | DeltaE = 163.896 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.984 s 242.551 s elapsed this iteration GHMC sample 143 / 1000 | accepted 9878 / 10000 (98.780 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.033 kT | heat = -3.486 kT | DeltaE = -3.519 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.059 kT | heat = -8.961 kT | DeltaE = -9.020 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.118 kT | heat = -12.827 kT | DeltaE = -12.946 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.195 kT | heat = -23.883 kT | DeltaE = -24.078 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.430 kT | heat = 1.251 kT | DeltaE = 0.821 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.589 kT | heat = -5.799 kT | DeltaE = -6.388 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.635 kT | heat = 27.833 kT | DeltaE = 28.467 timestep = 0.500 fs | nsteps = 128 | pseudowork = 2.541 kT | heat = 48.599 kT | DeltaE = 51.138 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.966 kT | heat = 22.226 kT | DeltaE = 24.188 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.354 kT | heat = 0.254 kT | DeltaE = 4.605 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 9.292 kT | heat = -66.146 kT | DeltaE = -56.857 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 16.454 kT | heat = -47.473 kT | DeltaE = -31.023 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 27.163 kT | heat = -80.259 kT | DeltaE = -53.106 20.081 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.059 kT | heat = 6.119 kT | DeltaE = 6.061 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.086 kT | heat = -8.731 kT | DeltaE = -8.816 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.187 kT | heat = 3.685 kT | DeltaE = 3.498 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.319 kT | heat = 18.010 kT | DeltaE = 17.691 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.203 kT | heat = -41.585 kT | DeltaE = -41.788 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.276 kT | heat = 9.610 kT | DeltaE = 9.335 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.092 kT | heat = 61.764 kT | DeltaE = 61.674 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.657 kT | heat = -35.145 kT | DeltaE = -35.801 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.724 kT | heat = -47.758 kT | DeltaE = -48.482 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.814 kT | heat = -58.574 kT | DeltaE = -57.761 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.543 kT | heat = -99.580 kT | DeltaE = -98.039 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.616 kT | heat = 10.840 kT | DeltaE = 14.453 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.106 kT | heat = -10.540 kT | DeltaE = -5.437 20.403 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.102 kT | heat = 18.164 kT | DeltaE = 18.062 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.164 kT | heat = 34.740 kT | DeltaE = 34.576 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.334 kT | heat = 28.278 kT | DeltaE = 27.944 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.146 kT | heat = 49.992 kT | DeltaE = 49.845 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.201 kT | heat = 52.980 kT | DeltaE = 53.181 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.210 kT | heat = 12.233 kT | DeltaE = 12.023 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.232 kT | heat = 9.112 kT | DeltaE = 9.342 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.290 kT | heat = 13.714 kT | DeltaE = 14.003 timestep = 1.500 fs | nsteps = 256 | pseudowork = 1.003 kT | heat = -19.683 kT | DeltaE = -18.682 timestep = 1.500 fs | nsteps = 512 | pseudowork = 1.686 kT | heat = -47.424 kT | DeltaE = -45.739 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.485 kT | heat = 0.732 kT | DeltaE = 2.214 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.029 kT | heat = 68.518 kT | DeltaE = 70.541 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.531 kT | heat = 2.726 kT | DeltaE = 2.187 20.094 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.234 kT | heat = 7.183 kT | DeltaE = 6.949 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.426 kT | heat = 8.778 kT | DeltaE = 8.352 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.286 kT | heat = 24.535 kT | DeltaE = 24.249 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.090 kT | heat = 6.617 kT | DeltaE = 6.706 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.246 kT | heat = 5.010 kT | DeltaE = 5.255 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.149 kT | heat = 0.944 kT | DeltaE = 0.796 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.743 kT | heat = 31.416 kT | DeltaE = 30.675 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.672 kT | heat = -49.672 kT | DeltaE = -50.343 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.150 kT | heat = -5.072 kT | DeltaE = -3.920 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.564 kT | heat = -77.484 kT | DeltaE = -78.047 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.410 kT | heat = -6.471 kT | DeltaE = -8.882 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.220 kT | heat = 25.257 kT | DeltaE = 24.032 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -6.048 kT | heat = 20.847 kT | DeltaE = 14.792 20.078 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.391 kT | heat = -2.080 kT | DeltaE = -2.470 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.640 kT | heat = 1.578 kT | DeltaE = 0.937 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.561 kT | heat = -0.710 kT | DeltaE = -1.272 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.042 kT | heat = 0.718 kT | DeltaE = 0.676 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.119 kT | heat = 12.444 kT | DeltaE = 12.324 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.653 kT | heat = -18.373 kT | DeltaE = -19.026 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.683 kT | heat = -70.489 kT | DeltaE = -71.172 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.491 kT | heat = -61.525 kT | DeltaE = -62.017 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.792 kT | heat = -12.557 kT | DeltaE = -14.350 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.568 kT | heat = 20.028 kT | DeltaE = 18.456 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -4.303 kT | heat = 31.998 kT | DeltaE = 27.691 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.570 kT | heat = 118.042 kT | DeltaE = 117.461 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -5.212 kT | heat = -42.640 kT | DeltaE = -47.863 20.449 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.702 kT | heat = 23.085 kT | DeltaE = 22.383 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.796 kT | heat = 26.492 kT | DeltaE = 25.696 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.097 kT | heat = 31.713 kT | DeltaE = 31.617 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.982 kT | heat = 59.290 kT | DeltaE = 60.272 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.266 kT | heat = -2.808 kT | DeltaE = -3.073 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.335 kT | heat = 15.168 kT | DeltaE = 14.834 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.595 kT | heat = -1.107 kT | DeltaE = -2.701 timestep = 3.000 fs | nsteps = 128 | pseudowork = -2.066 kT | heat = 3.754 kT | DeltaE = 1.689 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.188 kT | heat = -25.483 kT | DeltaE = -25.669 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.044 kT | heat = 56.104 kT | DeltaE = 55.062 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -2.473 kT | heat = 58.534 kT | DeltaE = 56.064 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -2.558 kT | heat = 38.267 kT | DeltaE = 35.708 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -3.359 kT | heat = -14.600 kT | DeltaE = -17.964 20.115 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.983 kT | heat = 21.158 kT | DeltaE = 20.175 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.182 kT | heat = 22.662 kT | DeltaE = 22.843 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.794 kT | heat = 15.008 kT | DeltaE = 16.802 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.710 kT | heat = 63.464 kT | DeltaE = 64.173 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.626 kT | heat = 46.785 kT | DeltaE = 48.410 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.091 kT | heat = 67.247 kT | DeltaE = 69.339 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.961 kT | heat = 34.555 kT | DeltaE = 36.517 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.515 kT | heat = -9.203 kT | DeltaE = -7.686 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.057 kT | heat = 56.710 kT | DeltaE = 57.771 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.098 kT | heat = 56.242 kT | DeltaE = 60.345 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 6.746 kT | heat = 18.137 kT | DeltaE = 24.892 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 18.733 kT | heat = -78.707 kT | DeltaE = -59.968 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 45.166 kT | heat = -24.306 kT | DeltaE = 20.871 20.085 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -2.556 kT | heat = 8.498 kT | DeltaE = 5.943 timestep = 5.000 fs | nsteps = 2 | pseudowork = -1.349 kT | heat = 2.661 kT | DeltaE = 1.313 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.254 kT | heat = 26.928 kT | DeltaE = 29.183 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.505 kT | heat = 85.531 kT | DeltaE = 87.037 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.913 kT | heat = 69.686 kT | DeltaE = 72.599 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.869 kT | heat = 48.117 kT | DeltaE = 51.987 timestep = 5.000 fs | nsteps = 64 | pseudowork = 0.738 kT | heat = 44.546 kT | DeltaE = 45.284 timestep = 5.000 fs | nsteps = 128 | pseudowork = 0.079 kT | heat = -29.016 kT | DeltaE = -28.938 timestep = 5.000 fs | nsteps = 256 | pseudowork = 7.971 kT | heat = 6.883 kT | DeltaE = 14.854 timestep = 5.000 fs | nsteps = 512 | pseudowork = 15.899 kT | heat = -81.326 kT | DeltaE = -65.427 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 36.309 kT | heat = -28.531 kT | DeltaE = 7.780 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 85.232 kT | heat = -73.040 kT | DeltaE = 12.198 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 180.319 kT | heat = -105.835 kT | DeltaE = 74.490 20.450 s timestep = 6.000 fs | nsteps = 1 | pseudowork = -1.332 kT | heat = -26.335 kT | DeltaE = -27.667 timestep = 6.000 fs | nsteps = 2 | pseudowork = 0.693 kT | heat = -70.032 kT | DeltaE = -69.339 timestep = 6.000 fs | nsteps = 4 | pseudowork = 0.534 kT | heat = 13.611 kT | DeltaE = 14.145 timestep = 6.000 fs | nsteps = 8 | pseudowork = -0.233 kT | heat = -2.324 kT | DeltaE = -2.557 timestep = 6.000 fs | nsteps = 16 | pseudowork = 2.961 kT | heat = 44.989 kT | DeltaE = 47.950 timestep = 6.000 fs | nsteps = 32 | pseudowork = 0.561 kT | heat = 57.000 kT | DeltaE = 57.562 timestep = 6.000 fs | nsteps = 64 | pseudowork = 7.545 kT | heat = 73.942 kT | DeltaE = 81.488 timestep = 6.000 fs | nsteps = 128 | pseudowork = 12.193 kT | heat = 122.381 kT | DeltaE = 134.574 timestep = 6.000 fs | nsteps = 256 | pseudowork = 34.175 kT | heat = 45.296 kT | DeltaE = 79.471 timestep = 6.000 fs | nsteps = 512 | pseudowork = 48.252 kT | heat = -24.695 kT | DeltaE = 23.557 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 115.559 kT | heat = -81.835 kT | DeltaE = 33.725 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 243.505 kT | heat = -244.655 kT | DeltaE = -1.147 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 486.332 kT | heat = -388.540 kT | DeltaE = 97.796 20.122 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 4.973 kT | heat = 10.465 kT | DeltaE = 15.438 timestep = 7.000 fs | nsteps = 2 | pseudowork = 3.083 kT | heat = 20.362 kT | DeltaE = 23.446 timestep = 7.000 fs | nsteps = 4 | pseudowork = 16.570 kT | heat = 64.329 kT | DeltaE = 80.899 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.620 kT | heat = 57.333 kT | DeltaE = 68.953 timestep = 7.000 fs | nsteps = 16 | pseudowork = 11.431 kT | heat = 54.765 kT | DeltaE = 66.197 timestep = 7.000 fs | nsteps = 32 | pseudowork = 21.592 kT | heat = 51.078 kT | DeltaE = 72.670 timestep = 7.000 fs | nsteps = 64 | pseudowork = 29.832 kT | heat = 36.409 kT | DeltaE = 66.240 timestep = 7.000 fs | nsteps = 128 | pseudowork = 69.551 kT | heat = 64.795 kT | DeltaE = 134.345 timestep = 7.000 fs | nsteps = 256 | pseudowork = 115.835 kT | heat = -48.767 kT | DeltaE = 67.067 timestep = 7.000 fs | nsteps = 512 | pseudowork = 199.903 kT | heat = -137.228 kT | DeltaE = 62.672 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 381.312 kT | heat = -306.319 kT | DeltaE = 74.987 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 761.377 kT | heat = -687.017 kT | DeltaE = 74.354 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1465.084 kT | heat = -1375.058 kT | DeltaE = 90.026 20.090 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 9.544 kT | heat = 1.899 kT | DeltaE = 11.444 timestep = 8.000 fs | nsteps = 2 | pseudowork = 12.758 kT | heat = 38.984 kT | DeltaE = 51.742 timestep = 8.000 fs | nsteps = 4 | pseudowork = 16.704 kT | heat = 14.701 kT | DeltaE = 31.405 timestep = 8.000 fs | nsteps = 8 | pseudowork = 32.239 kT | heat = 52.998 kT | DeltaE = 85.237 timestep = 8.000 fs | nsteps = 16 | pseudowork = 28.091 kT | heat = 98.350 kT | DeltaE = 126.441 timestep = 8.000 fs | nsteps = 32 | pseudowork = 54.140 kT | heat = 71.289 kT | DeltaE = 125.429 timestep = 8.000 fs | nsteps = 64 | pseudowork = 88.690 kT | heat = -48.446 kT | DeltaE = 40.244 timestep = 8.000 fs | nsteps = 128 | pseudowork = 144.817 kT | heat = -119.562 kT | DeltaE = 25.255 timestep = 8.000 fs | nsteps = 256 | pseudowork = 255.366 kT | heat = -192.970 kT | DeltaE = 62.398 timestep = 8.000 fs | nsteps = 512 | pseudowork = 530.988 kT | heat = -396.429 kT | DeltaE = 134.560 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1004.477 kT | heat = -932.817 kT | DeltaE = 71.664 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1985.929 kT | heat = -1836.838 kT | DeltaE = 149.095 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3866.456 kT | heat = -3711.242 kT | DeltaE = 155.216 20.454 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 31.420 kT | heat = 12.417 kT | DeltaE = 43.837 timestep = 9.000 fs | nsteps = 2 | pseudowork = 18.780 kT | heat = -14.492 kT | DeltaE = 4.288 timestep = 9.000 fs | nsteps = 4 | pseudowork = 46.308 kT | heat = 26.813 kT | DeltaE = 73.120 timestep = 9.000 fs | nsteps = 8 | pseudowork = 53.252 kT | heat = 59.373 kT | DeltaE = 112.626 timestep = 9.000 fs | nsteps = 16 | pseudowork = 91.549 kT | heat = 114.852 kT | DeltaE = 206.401 timestep = 9.000 fs | nsteps = 32 | pseudowork = 124.805 kT | heat = 29.392 kT | DeltaE = 154.198 timestep = 9.000 fs | nsteps = 64 | pseudowork = 190.840 kT | heat = -70.465 kT | DeltaE = 120.376 timestep = 9.000 fs | nsteps = 128 | pseudowork = 351.582 kT | heat = -238.215 kT | DeltaE = 113.367 timestep = 9.000 fs | nsteps = 256 | pseudowork = 692.988 kT | heat = -525.296 kT | DeltaE = 167.693 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1362.003 kT | heat = -1185.075 kT | DeltaE = 176.929 timestep = 9.000 fs | nsteps = 1024 | pseudowork = 2642.648 kT | heat = -2452.673 kT | DeltaE = 189.971 timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.062 s 242.724 s elapsed this iteration GHMC sample 144 / 1000 | accepted 9908 / 10000 (99.080 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.032 kT | heat = 8.532 kT | DeltaE = 8.564 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.061 kT | heat = 20.825 kT | DeltaE = 20.886 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.108 kT | heat = 5.974 kT | DeltaE = 6.083 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.144 kT | heat = 7.458 kT | DeltaE = 7.602 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.033 kT | heat = 21.646 kT | DeltaE = 21.680 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.186 kT | heat = 2.031 kT | DeltaE = 1.845 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.077 kT | heat = 42.695 kT | DeltaE = 42.618 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.073 kT | heat = -5.835 kT | DeltaE = -4.761 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.434 kT | heat = 116.030 kT | DeltaE = 118.464 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.446 kT | heat = 96.828 kT | DeltaE = 101.274 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.155 kT | heat = 91.874 kT | DeltaE = 99.028 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.305 kT | heat = 18.515 kT | DeltaE = 33.816 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 29.796 kT | heat = 82.766 kT | DeltaE = 112.564 20.436 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.040 kT | heat = -13.717 kT | DeltaE = -13.677 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.098 kT | heat = -8.943 kT | DeltaE = -8.846 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.209 kT | heat = -2.919 kT | DeltaE = -2.709 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.374 kT | heat = -8.645 kT | DeltaE = -8.271 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.468 kT | heat = 6.838 kT | DeltaE = 7.306 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.540 kT | heat = 45.237 kT | DeltaE = 45.777 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.332 kT | heat = 85.503 kT | DeltaE = 85.835 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.021 kT | heat = 40.941 kT | DeltaE = 40.962 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.096 kT | heat = 41.781 kT | DeltaE = 40.689 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.829 kT | heat = 96.810 kT | DeltaE = 97.643 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.126 kT | heat = 133.005 kT | DeltaE = 134.133 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.860 kT | heat = 123.786 kT | DeltaE = 124.647 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 2.560 kT | heat = 83.194 kT | DeltaE = 85.758 20.122 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.076 kT | heat = 5.785 kT | DeltaE = 5.861 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.158 kT | heat = 6.361 kT | DeltaE = 6.520 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.300 kT | heat = -9.582 kT | DeltaE = -9.283 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.190 kT | heat = 67.546 kT | DeltaE = 67.735 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.221 kT | heat = 81.576 kT | DeltaE = 81.797 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.058 kT | heat = 118.237 kT | DeltaE = 118.294 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.679 kT | heat = 40.597 kT | DeltaE = 39.917 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.501 kT | heat = 37.960 kT | DeltaE = 37.458 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.571 kT | heat = 50.596 kT | DeltaE = 49.024 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.546 kT | heat = 71.428 kT | DeltaE = 69.880 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -3.640 kT | heat = 39.754 kT | DeltaE = 36.116 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.801 kT | heat = 93.090 kT | DeltaE = 89.294 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.256 kT | heat = 137.091 kT | DeltaE = 133.838 20.113 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.121 kT | heat = 6.164 kT | DeltaE = 6.284 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.251 kT | heat = 7.789 kT | DeltaE = 8.040 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.568 kT | heat = -6.476 kT | DeltaE = -5.908 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.191 kT | heat = 2.306 kT | DeltaE = 2.115 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.214 kT | heat = 27.792 kT | DeltaE = 28.007 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.484 kT | heat = 16.659 kT | DeltaE = 17.143 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.045 kT | heat = 96.476 kT | DeltaE = 96.521 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.792 kT | heat = 32.380 kT | DeltaE = 33.172 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.171 kT | heat = 64.616 kT | DeltaE = 64.786 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.123 kT | heat = 110.413 kT | DeltaE = 109.290 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.406 kT | heat = 88.477 kT | DeltaE = 88.072 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.564 kT | heat = 56.365 kT | DeltaE = 57.927 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 3.097 kT | heat = 102.841 kT | DeltaE = 105.933 20.171 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.185 kT | heat = 16.712 kT | DeltaE = 16.896 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.370 kT | heat = 9.271 kT | DeltaE = 9.641 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.843 kT | heat = 20.494 kT | DeltaE = 21.337 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.084 kT | heat = 62.676 kT | DeltaE = 62.591 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.426 kT | heat = 60.042 kT | DeltaE = 59.615 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.160 kT | heat = 112.933 kT | DeltaE = 113.092 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.758 kT | heat = 86.697 kT | DeltaE = 87.454 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.666 kT | heat = 54.599 kT | DeltaE = 52.932 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.322 kT | heat = 47.572 kT | DeltaE = 46.249 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.640 kT | heat = 84.855 kT | DeltaE = 82.213 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -2.869 kT | heat = 153.489 kT | DeltaE = 150.618 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -8.036 kT | heat = 41.934 kT | DeltaE = 33.896 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -9.333 kT | heat = 59.513 kT | DeltaE = 50.171 20.098 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.787 kT | heat = 0.582 kT | DeltaE = 1.369 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.851 kT | heat = 28.973 kT | DeltaE = 30.824 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.263 kT | heat = 50.047 kT | DeltaE = 51.309 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.719 kT | heat = 11.226 kT | DeltaE = 11.945 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.522 kT | heat = 54.248 kT | DeltaE = 55.769 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.146 kT | heat = 47.047 kT | DeltaE = 48.192 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.709 kT | heat = 27.908 kT | DeltaE = 27.198 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.043 kT | heat = 46.600 kT | DeltaE = 45.557 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.819 kT | heat = 8.207 kT | DeltaE = 9.023 timestep = 3.000 fs | nsteps = 512 | pseudowork = 5.008 kT | heat = 109.117 kT | DeltaE = 114.122 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 5.275 kT | heat = 96.231 kT | DeltaE = 101.503 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 5.840 kT | heat = 103.326 kT | DeltaE = 109.161 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -1.674 kT | heat = 58.159 kT | DeltaE = 56.483 20.019 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.230 kT | heat = 25.072 kT | DeltaE = 26.303 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.548 kT | heat = 38.147 kT | DeltaE = 40.695 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.970 kT | heat = 67.279 kT | DeltaE = 70.250 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.260 kT | heat = 5.461 kT | DeltaE = 6.721 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.368 kT | heat = 47.404 kT | DeltaE = 48.772 timestep = 4.000 fs | nsteps = 32 | pseudowork = 5.566 kT | heat = 92.111 kT | DeltaE = 97.677 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.991 kT | heat = 55.700 kT | DeltaE = 60.692 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.550 kT | heat = 86.186 kT | DeltaE = 90.736 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.143 kT | heat = 108.447 kT | DeltaE = 109.591 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.425 kT | heat = 139.959 kT | DeltaE = 144.386 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 8.099 kT | heat = 8.620 kT | DeltaE = 16.719 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 14.952 kT | heat = 112.440 kT | DeltaE = 127.389 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 48.331 kT | heat = 75.564 kT | DeltaE = 123.898 20.470 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.969 kT | heat = 32.926 kT | DeltaE = 35.895 timestep = 5.000 fs | nsteps = 2 | pseudowork = 6.505 kT | heat = 37.594 kT | DeltaE = 44.098 timestep = 5.000 fs | nsteps = 4 | pseudowork = 4.452 kT | heat = 64.538 kT | DeltaE = 68.990 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.584 kT | heat = 146.014 kT | DeltaE = 149.598 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.405 kT | heat = 9.691 kT | DeltaE = 10.096 timestep = 5.000 fs | nsteps = 32 | pseudowork = -1.611 kT | heat = 55.697 kT | DeltaE = 54.086 timestep = 5.000 fs | nsteps = 64 | pseudowork = 1.810 kT | heat = 81.216 kT | DeltaE = 83.026 timestep = 5.000 fs | nsteps = 128 | pseudowork = 2.088 kT | heat = 59.424 kT | DeltaE = 61.512 timestep = 5.000 fs | nsteps = 256 | pseudowork = 8.272 kT | heat = 70.908 kT | DeltaE = 79.179 timestep = 5.000 fs | nsteps = 512 | pseudowork = 21.098 kT | heat = 118.554 kT | DeltaE = 139.653 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 56.776 kT | heat = 69.225 kT | DeltaE = 125.997 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 86.820 kT | heat = 57.939 kT | DeltaE = 144.753 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 180.819 kT | heat = 33.130 kT | DeltaE = 213.940 20.028 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 6.928 kT | heat = 16.055 kT | DeltaE = 22.984 timestep = 6.000 fs | nsteps = 2 | pseudowork = 8.876 kT | heat = 46.263 kT | DeltaE = 55.139 timestep = 6.000 fs | nsteps = 4 | pseudowork = 8.408 kT | heat = 52.351 kT | DeltaE = 60.759 timestep = 6.000 fs | nsteps = 8 | pseudowork = 14.100 kT | heat = 94.788 kT | DeltaE = 108.888 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.656 kT | heat = 69.464 kT | DeltaE = 78.120 timestep = 6.000 fs | nsteps = 32 | pseudowork = 17.017 kT | heat = 119.634 kT | DeltaE = 136.651 timestep = 6.000 fs | nsteps = 64 | pseudowork = 22.200 kT | heat = 79.228 kT | DeltaE = 101.427 timestep = 6.000 fs | nsteps = 128 | pseudowork = 32.959 kT | heat = 99.842 kT | DeltaE = 132.801 timestep = 6.000 fs | nsteps = 256 | pseudowork = 47.111 kT | heat = 98.576 kT | DeltaE = 145.687 timestep = 6.000 fs | nsteps = 512 | pseudowork = 73.181 kT | heat = 16.383 kT | DeltaE = 89.564 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 147.722 kT | heat = -90.411 kT | DeltaE = 57.313 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 313.801 kT | heat = -168.962 kT | DeltaE = 144.845 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 605.987 kT | heat = -423.917 kT | DeltaE = 182.078 20.058 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 15.822 kT | heat = 30.042 kT | DeltaE = 45.864 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.719 kT | heat = 29.849 kT | DeltaE = 42.568 timestep = 7.000 fs | nsteps = 4 | pseudowork = 6.474 kT | heat = 23.421 kT | DeltaE = 29.895 timestep = 7.000 fs | nsteps = 8 | pseudowork = 14.410 kT | heat = 15.377 kT | DeltaE = 29.786 timestep = 7.000 fs | nsteps = 16 | pseudowork = 22.718 kT | heat = 84.485 kT | DeltaE = 107.203 timestep = 7.000 fs | nsteps = 32 | pseudowork = 25.803 kT | heat = 73.546 kT | DeltaE = 99.349 timestep = 7.000 fs | nsteps = 64 | pseudowork = 43.873 kT | heat = 111.253 kT | DeltaE = 155.126 timestep = 7.000 fs | nsteps = 128 | pseudowork = 71.541 kT | heat = 87.942 kT | DeltaE = 159.485 timestep = 7.000 fs | nsteps = 256 | pseudowork = 119.512 kT | heat = 96.299 kT | DeltaE = 215.811 timestep = 7.000 fs | nsteps = 512 | pseudowork = 210.139 kT | heat = -62.483 kT | DeltaE = 147.656 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 410.016 kT | heat = -298.061 kT | DeltaE = 111.954 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 794.949 kT | heat = -628.959 kT | DeltaE = 165.988 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1530.217 kT | heat = -1308.123 kT | DeltaE = 222.085 20.414 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 24.426 kT | heat = 42.409 kT | DeltaE = 66.836 timestep = 8.000 fs | nsteps = 2 | pseudowork = 17.640 kT | heat = 66.378 kT | DeltaE = 84.017 timestep = 8.000 fs | nsteps = 4 | pseudowork = 27.843 kT | heat = 102.884 kT | DeltaE = 130.727 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.437 kT | heat = 97.600 kT | DeltaE = 128.036 timestep = 8.000 fs | nsteps = 16 | pseudowork = 55.024 kT | heat = 101.083 kT | DeltaE = 156.107 timestep = 8.000 fs | nsteps = 32 | pseudowork = 73.196 kT | heat = 64.721 kT | DeltaE = 137.917 timestep = 8.000 fs | nsteps = 64 | pseudowork = 104.076 kT | heat = 105.622 kT | DeltaE = 209.696 timestep = 8.000 fs | nsteps = 128 | pseudowork = 176.646 kT | heat = -9.998 kT | DeltaE = 166.648 timestep = 8.000 fs | nsteps = 256 | pseudowork = 297.215 kT | heat = -74.321 kT | DeltaE = 222.894 timestep = 8.000 fs | nsteps = 512 | pseudowork = 596.941 kT | heat = -392.675 kT | DeltaE = 204.266 timestep = 8.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.040 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 47.779 kT | heat = 47.344 kT | DeltaE = 95.123 timestep = 9.000 fs | nsteps = 2 | pseudowork = 56.835 kT | heat = 104.528 kT | DeltaE = 161.362 timestep = 9.000 fs | nsteps = 4 | pseudowork = 78.723 kT | heat = 93.873 kT | DeltaE = 172.596 timestep = 9.000 fs | nsteps = 8 | pseudowork = 75.118 kT | heat = 137.051 kT | DeltaE = 212.169 timestep = 9.000 fs | nsteps = 16 | pseudowork = 104.191 kT | heat = 74.051 kT | DeltaE = 178.241 timestep = 9.000 fs | nsteps = 32 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.003 s 242.658 s elapsed this iteration GHMC sample 145 / 1000 | accepted 9876 / 10000 (98.760 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.022 kT | heat = -0.835 kT | DeltaE = -0.812 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.069 kT | heat = 2.286 kT | DeltaE = 2.355 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.090 kT | heat = 18.331 kT | DeltaE = 18.421 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.219 kT | heat = 28.682 kT | DeltaE = 28.900 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.402 kT | heat = 48.386 kT | DeltaE = 48.788 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.474 kT | heat = 50.368 kT | DeltaE = 50.842 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.258 kT | heat = 111.400 kT | DeltaE = 111.658 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.409 kT | heat = 119.261 kT | DeltaE = 119.669 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.272 kT | heat = 94.790 kT | DeltaE = 95.059 timestep = 0.500 fs | nsteps = 512 | pseudowork = 0.098 kT | heat = 107.281 kT | DeltaE = 107.376 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.196 kT | heat = 101.892 kT | DeltaE = 107.084 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 12.798 kT | heat = 33.830 kT | DeltaE = 46.624 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 23.981 kT | heat = 56.658 kT | DeltaE = 80.635 20.444 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.032 kT | heat = 7.188 kT | DeltaE = 7.220 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.058 kT | heat = 10.160 kT | DeltaE = 10.218 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.079 kT | heat = 42.508 kT | DeltaE = 42.586 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.163 kT | heat = 52.225 kT | DeltaE = 52.389 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.183 kT | heat = 103.057 kT | DeltaE = 103.240 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.564 kT | heat = 86.200 kT | DeltaE = 86.764 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.330 kT | heat = 57.643 kT | DeltaE = 57.313 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.149 kT | heat = 56.663 kT | DeltaE = 56.813 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.497 kT | heat = 28.115 kT | DeltaE = 28.610 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.058 kT | heat = 45.781 kT | DeltaE = 45.722 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.796 kT | heat = 84.656 kT | DeltaE = 86.451 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.895 kT | heat = 89.883 kT | DeltaE = 95.773 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 11.102 kT | heat = 78.285 kT | DeltaE = 89.381 20.079 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.039 kT | heat = 11.061 kT | DeltaE = 11.101 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.098 kT | heat = 22.790 kT | DeltaE = 22.888 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.099 kT | heat = 45.650 kT | DeltaE = 45.749 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.257 kT | heat = 41.642 kT | DeltaE = 41.899 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.021 kT | heat = 23.953 kT | DeltaE = 23.974 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.712 kT | heat = 92.673 kT | DeltaE = 93.385 timestep = 1.500 fs | nsteps = 64 | pseudowork = 1.001 kT | heat = 100.636 kT | DeltaE = 101.637 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.079 kT | heat = 114.288 kT | DeltaE = 115.368 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.007 kT | heat = 103.198 kT | DeltaE = 103.205 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.258 kT | heat = 174.184 kT | DeltaE = 173.925 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.482 kT | heat = 77.051 kT | DeltaE = 76.564 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.319 kT | heat = 198.214 kT | DeltaE = 197.895 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.605 kT | heat = 107.642 kT | DeltaE = 107.036 20.062 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.146 kT | heat = -6.475 kT | DeltaE = -6.329 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.262 kT | heat = -3.262 kT | DeltaE = -3.000 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.231 kT | heat = 26.472 kT | DeltaE = 26.703 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.343 kT | heat = 43.196 kT | DeltaE = 43.539 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.281 kT | heat = 70.436 kT | DeltaE = 70.717 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.003 kT | heat = 101.923 kT | DeltaE = 101.920 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.583 kT | heat = 102.644 kT | DeltaE = 102.062 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.288 kT | heat = 101.253 kT | DeltaE = 100.966 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.529 kT | heat = 113.069 kT | DeltaE = 112.542 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.740 kT | heat = 80.857 kT | DeltaE = 81.596 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 0.918 kT | heat = 55.692 kT | DeltaE = 56.609 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.883 kT | heat = 113.415 kT | DeltaE = 112.532 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -5.127 kT | heat = 175.969 kT | DeltaE = 170.845 20.413 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.242 kT | heat = 16.193 kT | DeltaE = 16.435 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.521 kT | heat = 30.103 kT | DeltaE = 30.624 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.705 kT | heat = 35.322 kT | DeltaE = 36.027 timestep = 2.500 fs | nsteps = 8 | pseudowork = 1.130 kT | heat = 112.407 kT | DeltaE = 113.538 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.739 kT | heat = 74.666 kT | DeltaE = 75.405 timestep = 2.500 fs | nsteps = 32 | pseudowork = 1.111 kT | heat = 73.842 kT | DeltaE = 74.953 timestep = 2.500 fs | nsteps = 64 | pseudowork = 2.012 kT | heat = 168.654 kT | DeltaE = 170.667 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.235 kT | heat = 60.716 kT | DeltaE = 60.952 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.597 kT | heat = 67.450 kT | DeltaE = 68.049 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.420 kT | heat = 90.173 kT | DeltaE = 90.595 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 2.356 kT | heat = 59.250 kT | DeltaE = 61.607 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 6.508 kT | heat = 72.553 kT | DeltaE = 79.060 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 5.482 kT | heat = 67.349 kT | DeltaE = 72.832 20.061 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.563 kT | heat = 51.416 kT | DeltaE = 51.979 timestep = 3.000 fs | nsteps = 2 | pseudowork = 1.238 kT | heat = 62.858 kT | DeltaE = 64.097 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.885 kT | heat = 58.382 kT | DeltaE = 59.267 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.647 kT | heat = 67.768 kT | DeltaE = 68.416 timestep = 3.000 fs | nsteps = 16 | pseudowork = 1.637 kT | heat = 88.629 kT | DeltaE = 90.265 timestep = 3.000 fs | nsteps = 32 | pseudowork = 2.122 kT | heat = 68.632 kT | DeltaE = 70.754 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.100 kT | heat = 69.659 kT | DeltaE = 70.759 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.326 kT | heat = 103.153 kT | DeltaE = 105.478 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.539 kT | heat = 104.484 kT | DeltaE = 108.022 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.796 kT | heat = 180.403 kT | DeltaE = 184.199 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.714 kT | heat = 108.426 kT | DeltaE = 113.140 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.000 kT | heat = 141.214 kT | DeltaE = 148.212 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 3.300 kT | heat = 78.568 kT | DeltaE = 81.867 20.063 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.285 kT | heat = 38.260 kT | DeltaE = 39.545 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.249 kT | heat = 41.974 kT | DeltaE = 43.223 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.461 kT | heat = 53.543 kT | DeltaE = 57.004 timestep = 4.000 fs | nsteps = 8 | pseudowork = 3.011 kT | heat = 28.020 kT | DeltaE = 31.031 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.629 kT | heat = 50.100 kT | DeltaE = 52.729 timestep = 4.000 fs | nsteps = 32 | pseudowork = 5.663 kT | heat = 66.751 kT | DeltaE = 72.415 timestep = 4.000 fs | nsteps = 64 | pseudowork = 5.592 kT | heat = 97.197 kT | DeltaE = 102.790 timestep = 4.000 fs | nsteps = 128 | pseudowork = 5.605 kT | heat = 76.148 kT | DeltaE = 81.753 timestep = 4.000 fs | nsteps = 256 | pseudowork = 8.184 kT | heat = 59.097 kT | DeltaE = 67.283 timestep = 4.000 fs | nsteps = 512 | pseudowork = 6.957 kT | heat = 100.899 kT | DeltaE = 107.857 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 8.961 kT | heat = 23.859 kT | DeltaE = 32.822 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 26.908 kT | heat = 91.998 kT | DeltaE = 118.909 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 52.805 kT | heat = 150.482 kT | DeltaE = 203.301 20.415 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.904 kT | heat = 24.349 kT | DeltaE = 27.253 timestep = 5.000 fs | nsteps = 2 | pseudowork = 5.697 kT | heat = 64.701 kT | DeltaE = 70.399 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.066 kT | heat = 74.779 kT | DeltaE = 76.845 timestep = 5.000 fs | nsteps = 8 | pseudowork = 6.052 kT | heat = 117.214 kT | DeltaE = 123.266 timestep = 5.000 fs | nsteps = 16 | pseudowork = 10.159 kT | heat = 104.689 kT | DeltaE = 114.848 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.312 kT | heat = 75.861 kT | DeltaE = 82.174 timestep = 5.000 fs | nsteps = 64 | pseudowork = 8.585 kT | heat = 193.145 kT | DeltaE = 201.730 timestep = 5.000 fs | nsteps = 128 | pseudowork = 13.942 kT | heat = 163.988 kT | DeltaE = 177.931 timestep = 5.000 fs | nsteps = 256 | pseudowork = 20.989 kT | heat = 142.224 kT | DeltaE = 163.213 timestep = 5.000 fs | nsteps = 512 | pseudowork = 32.879 kT | heat = 143.341 kT | DeltaE = 176.218 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 62.815 kT | heat = 92.044 kT | DeltaE = 154.859 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 106.533 kT | heat = -26.881 kT | DeltaE = 79.659 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 193.075 kT | heat = -53.381 kT | DeltaE = 139.699 20.073 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.886 kT | heat = 48.654 kT | DeltaE = 50.539 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.866 kT | heat = 36.641 kT | DeltaE = 43.507 timestep = 6.000 fs | nsteps = 4 | pseudowork = 6.902 kT | heat = 115.028 kT | DeltaE = 121.930 timestep = 6.000 fs | nsteps = 8 | pseudowork = 12.221 kT | heat = 113.381 kT | DeltaE = 125.603 timestep = 6.000 fs | nsteps = 16 | pseudowork = 5.666 kT | heat = 132.958 kT | DeltaE = 138.624 timestep = 6.000 fs | nsteps = 32 | pseudowork = 12.805 kT | heat = 125.370 kT | DeltaE = 138.177 timestep = 6.000 fs | nsteps = 64 | pseudowork = 10.777 kT | heat = 129.929 kT | DeltaE = 140.707 timestep = 6.000 fs | nsteps = 128 | pseudowork = 20.299 kT | heat = 179.861 kT | DeltaE = 200.161 timestep = 6.000 fs | nsteps = 256 | pseudowork = 34.180 kT | heat = 153.285 kT | DeltaE = 187.469 timestep = 6.000 fs | nsteps = 512 | pseudowork = 83.905 kT | heat = 137.335 kT | DeltaE = 221.245 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 153.829 kT | heat = 80.588 kT | DeltaE = 234.424 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 281.138 kT | heat = -91.125 kT | DeltaE = 190.019 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 530.041 kT | heat = -292.313 kT | DeltaE = 237.744 20.073 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 10.104 kT | heat = 10.175 kT | DeltaE = 20.279 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.303 kT | heat = 60.606 kT | DeltaE = 72.909 timestep = 7.000 fs | nsteps = 4 | pseudowork = 10.572 kT | heat = 39.176 kT | DeltaE = 49.748 timestep = 7.000 fs | nsteps = 8 | pseudowork = 20.704 kT | heat = 132.754 kT | DeltaE = 153.458 timestep = 7.000 fs | nsteps = 16 | pseudowork = 19.400 kT | heat = 150.493 kT | DeltaE = 169.893 timestep = 7.000 fs | nsteps = 32 | pseudowork = 24.195 kT | heat = 136.820 kT | DeltaE = 161.016 timestep = 7.000 fs | nsteps = 64 | pseudowork = 41.884 kT | heat = 139.207 kT | DeltaE = 181.091 timestep = 7.000 fs | nsteps = 128 | pseudowork = 46.886 kT | heat = 107.379 kT | DeltaE = 154.267 timestep = 7.000 fs | nsteps = 256 | pseudowork = 104.717 kT | heat = 110.410 kT | DeltaE = 215.128 timestep = 7.000 fs | nsteps = 512 | pseudowork = 233.894 kT | heat = 4.674 kT | DeltaE = 238.567 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 429.912 kT | heat = -180.254 kT | DeltaE = 249.658 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 793.140 kT | heat = -583.791 kT | DeltaE = 209.345 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1472.605 kT | heat = -1294.730 kT | DeltaE = 177.869 20.456 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 24.833 kT | heat = 37.110 kT | DeltaE = 61.943 timestep = 8.000 fs | nsteps = 2 | pseudowork = 17.683 kT | heat = 98.141 kT | DeltaE = 115.824 timestep = 8.000 fs | nsteps = 4 | pseudowork = 25.294 kT | heat = 57.817 kT | DeltaE = 83.110 timestep = 8.000 fs | nsteps = 8 | pseudowork = 36.620 kT | heat = 120.124 kT | DeltaE = 156.743 timestep = 8.000 fs | nsteps = 16 | pseudowork = 43.916 kT | heat = 163.876 kT | DeltaE = 207.791 timestep = 8.000 fs | nsteps = 32 | pseudowork = 50.248 kT | heat = 156.281 kT | DeltaE = 206.528 timestep = 8.000 fs | nsteps = 64 | pseudowork = 72.679 kT | heat = 117.836 kT | DeltaE = 190.514 timestep = 8.000 fs | nsteps = 128 | pseudowork = 125.076 kT | heat = 67.984 kT | DeltaE = 193.059 timestep = 8.000 fs | nsteps = 256 | pseudowork = 260.839 kT | heat = -89.902 kT | DeltaE = 170.936 timestep = 8.000 fs | nsteps = 512 | pseudowork = 536.821 kT | heat = -293.547 kT | DeltaE = 243.274 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1046.781 kT | heat = -738.119 kT | DeltaE = 308.663 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2026.245 kT | heat = -1726.284 kT | DeltaE = 299.964 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4023.355 kT | heat = -3787.412 kT | DeltaE = 235.949 20.091 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 44.365 kT | heat = 46.203 kT | DeltaE = 90.568 timestep = 9.000 fs | nsteps = 2 | pseudowork = 46.205 kT | heat = 85.661 kT | DeltaE = 131.866 timestep = 9.000 fs | nsteps = 4 | pseudowork = 48.384 kT | heat = 134.662 kT | DeltaE = 183.047 timestep = 9.000 fs | nsteps = 8 | pseudowork = 62.943 kT | heat = 106.286 kT | DeltaE = 169.230 timestep = 9.000 fs | nsteps = 16 | pseudowork = 98.530 kT | heat = 139.296 kT | DeltaE = 237.827 timestep = 9.000 fs | nsteps = 32 | pseudowork = 158.591 kT | heat = 88.662 kT | DeltaE = 247.254 timestep = 9.000 fs | nsteps = 64 | pseudowork = 239.210 kT | heat = 6.027 kT | DeltaE = 245.238 timestep = 9.000 fs | nsteps = 128 | pseudowork = 409.222 kT | heat = -125.102 kT | DeltaE = 284.122 timestep = 9.000 fs | nsteps = 256 | pseudowork = 829.811 kT | heat = -531.736 kT | DeltaE = 298.076 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.044 s 242.959 s elapsed this iteration GHMC sample 146 / 1000 | accepted 9904 / 10000 (99.040 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.044 kT | heat = -11.903 kT | DeltaE = -11.858 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.087 kT | heat = -0.745 kT | DeltaE = -0.658 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.126 kT | heat = 2.955 kT | DeltaE = 3.081 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.246 kT | heat = -12.602 kT | DeltaE = -12.356 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.418 kT | heat = 6.348 kT | DeltaE = 6.765 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.461 kT | heat = -19.185 kT | DeltaE = -18.724 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.715 kT | heat = -10.224 kT | DeltaE = -8.509 timestep = 0.500 fs | nsteps = 128 | pseudowork = 3.317 kT | heat = -22.706 kT | DeltaE = -19.388 timestep = 0.500 fs | nsteps = 256 | pseudowork = 4.578 kT | heat = -41.025 kT | DeltaE = -36.448 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.240 kT | heat = -26.087 kT | DeltaE = -20.847 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 9.958 kT | heat = -26.203 kT | DeltaE = -16.244 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 17.587 kT | heat = 45.022 kT | DeltaE = 62.617 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.477 kT | heat = -55.641 kT | DeltaE = -31.159 20.056 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.081 kT | heat = -12.248 kT | DeltaE = -12.167 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.139 kT | heat = -20.498 kT | DeltaE = -20.359 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.208 kT | heat = -31.436 kT | DeltaE = -31.228 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.227 kT | heat = -22.582 kT | DeltaE = -22.355 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.011 kT | heat = 37.725 kT | DeltaE = 37.715 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.335 kT | heat = 7.923 kT | DeltaE = 7.587 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.627 kT | heat = 53.294 kT | DeltaE = 53.921 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.192 kT | heat = 79.314 kT | DeltaE = 79.508 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.708 kT | heat = 71.155 kT | DeltaE = 71.861 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.403 kT | heat = -26.785 kT | DeltaE = -27.187 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.478 kT | heat = -17.238 kT | DeltaE = -16.763 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.404 kT | heat = 14.320 kT | DeltaE = 12.911 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -0.619 kT | heat = 18.860 kT | DeltaE = 18.238 20.106 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.172 kT | heat = 29.966 kT | DeltaE = 30.138 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.194 kT | heat = 35.536 kT | DeltaE = 35.730 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.267 kT | heat = 48.006 kT | DeltaE = 48.274 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.075 kT | heat = 16.417 kT | DeltaE = 16.493 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.345 kT | heat = 0.280 kT | DeltaE = 0.626 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.738 kT | heat = 6.940 kT | DeltaE = 7.679 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.585 kT | heat = -0.452 kT | DeltaE = 0.134 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.633 kT | heat = 89.607 kT | DeltaE = 90.241 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.029 kT | heat = 34.662 kT | DeltaE = 34.634 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.815 kT | heat = 24.881 kT | DeltaE = 23.067 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -3.654 kT | heat = 54.686 kT | DeltaE = 51.033 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -5.998 kT | heat = 11.849 kT | DeltaE = 5.852 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -10.380 kT | heat = -52.895 kT | DeltaE = -63.269 20.108 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.170 kT | heat = 10.806 kT | DeltaE = 10.976 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.243 kT | heat = 14.093 kT | DeltaE = 14.336 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.184 kT | heat = 46.416 kT | DeltaE = 46.601 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.176 kT | heat = -30.491 kT | DeltaE = -30.667 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.286 kT | heat = -46.895 kT | DeltaE = -47.181 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.413 kT | heat = -38.351 kT | DeltaE = -38.764 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.175 kT | heat = -22.646 kT | DeltaE = -22.822 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.056 kT | heat = 23.658 kT | DeltaE = 23.713 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.227 kT | heat = -13.033 kT | DeltaE = -13.260 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.356 kT | heat = -1.391 kT | DeltaE = -1.038 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.134 kT | heat = 39.138 kT | DeltaE = 35.997 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.534 kT | heat = 4.951 kT | DeltaE = 0.409 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -10.017 kT | heat = -15.974 kT | DeltaE = -25.996 20.105 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.434 kT | heat = -14.718 kT | DeltaE = -14.284 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.737 kT | heat = -23.537 kT | DeltaE = -22.801 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.102 kT | heat = -19.726 kT | DeltaE = -19.625 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.634 kT | heat = -36.094 kT | DeltaE = -36.728 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.997 kT | heat = 15.686 kT | DeltaE = 14.690 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.016 kT | heat = 34.136 kT | DeltaE = 34.120 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.504 kT | heat = 44.326 kT | DeltaE = 43.824 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.077 kT | heat = 29.282 kT | DeltaE = 28.205 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.914 kT | heat = 51.210 kT | DeltaE = 50.298 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.478 kT | heat = 59.722 kT | DeltaE = 58.250 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.978 kT | heat = 31.170 kT | DeltaE = 30.199 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.933 kT | heat = -44.269 kT | DeltaE = -42.331 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 5.229 kT | heat = 18.552 kT | DeltaE = 23.780 20.122 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.317 kT | heat = 23.072 kT | DeltaE = 23.390 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.132 kT | heat = 35.423 kT | DeltaE = 35.555 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.190 kT | heat = 14.738 kT | DeltaE = 14.549 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.382 kT | heat = -6.370 kT | DeltaE = -6.751 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.303 kT | heat = -21.606 kT | DeltaE = -21.908 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.998 kT | heat = -24.491 kT | DeltaE = -25.489 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.523 kT | heat = -10.995 kT | DeltaE = -12.518 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.271 kT | heat = -13.717 kT | DeltaE = -13.986 timestep = 3.000 fs | nsteps = 256 | pseudowork = -1.217 kT | heat = -73.932 kT | DeltaE = -75.149 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.479 kT | heat = 18.501 kT | DeltaE = 17.021 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 3.025 kT | heat = -1.530 kT | DeltaE = 1.494 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 9.598 kT | heat = 33.543 kT | DeltaE = 43.141 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 15.431 kT | heat = -9.564 kT | DeltaE = 5.863 20.107 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.976 kT | heat = -22.794 kT | DeltaE = -21.817 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.025 kT | heat = -24.718 kT | DeltaE = -23.692 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.045 kT | heat = 0.250 kT | DeltaE = -0.794 timestep = 4.000 fs | nsteps = 8 | pseudowork = -1.067 kT | heat = 4.676 kT | DeltaE = 3.609 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.732 kT | heat = 36.265 kT | DeltaE = 35.534 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.329 kT | heat = 169.159 kT | DeltaE = 171.489 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.347 kT | heat = 17.775 kT | DeltaE = 19.123 timestep = 4.000 fs | nsteps = 128 | pseudowork = -1.017 kT | heat = 4.131 kT | DeltaE = 3.115 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.876 kT | heat = 126.408 kT | DeltaE = 129.284 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.581 kT | heat = 96.744 kT | DeltaE = 106.326 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 17.334 kT | heat = -83.968 kT | DeltaE = -66.631 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 34.817 kT | heat = -42.875 kT | DeltaE = -8.055 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 72.161 kT | heat = -84.458 kT | DeltaE = -12.292 20.055 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.537 kT | heat = 12.586 kT | DeltaE = 14.123 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.230 kT | heat = 39.141 kT | DeltaE = 40.371 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.485 kT | heat = 53.219 kT | DeltaE = 53.704 timestep = 5.000 fs | nsteps = 8 | pseudowork = -1.008 kT | heat = 25.671 kT | DeltaE = 24.663 timestep = 5.000 fs | nsteps = 16 | pseudowork = -0.567 kT | heat = 34.242 kT | DeltaE = 33.675 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.188 kT | heat = 96.937 kT | DeltaE = 100.126 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.415 kT | heat = 77.982 kT | DeltaE = 83.398 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.241 kT | heat = 73.610 kT | DeltaE = 80.851 timestep = 5.000 fs | nsteps = 256 | pseudowork = 17.845 kT | heat = 98.410 kT | DeltaE = 116.254 timestep = 5.000 fs | nsteps = 512 | pseudowork = 26.510 kT | heat = -9.039 kT | DeltaE = 17.470 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 51.431 kT | heat = 26.265 kT | DeltaE = 77.696 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 90.915 kT | heat = -82.398 kT | DeltaE = 8.515 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 171.517 kT | heat = -239.486 kT | DeltaE = -67.969 20.058 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.442 kT | heat = 5.345 kT | DeltaE = 9.787 timestep = 6.000 fs | nsteps = 2 | pseudowork = 2.406 kT | heat = 6.075 kT | DeltaE = 8.481 timestep = 6.000 fs | nsteps = 4 | pseudowork = -0.043 kT | heat = 45.005 kT | DeltaE = 44.961 timestep = 6.000 fs | nsteps = 8 | pseudowork = 4.189 kT | heat = 72.344 kT | DeltaE = 76.532 timestep = 6.000 fs | nsteps = 16 | pseudowork = 5.377 kT | heat = 104.638 kT | DeltaE = 110.015 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.074 kT | heat = 66.098 kT | DeltaE = 73.172 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.184 kT | heat = 34.495 kT | DeltaE = 47.680 timestep = 6.000 fs | nsteps = 128 | pseudowork = 15.285 kT | heat = 43.094 kT | DeltaE = 58.378 timestep = 6.000 fs | nsteps = 256 | pseudowork = 36.697 kT | heat = 16.648 kT | DeltaE = 53.344 timestep = 6.000 fs | nsteps = 512 | pseudowork = 78.130 kT | heat = 30.604 kT | DeltaE = 108.731 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 140.995 kT | heat = -161.600 kT | DeltaE = -20.609 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 274.578 kT | heat = -211.705 kT | DeltaE = 62.871 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 511.933 kT | heat = -435.802 kT | DeltaE = 76.130 20.063 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 6.571 kT | heat = 33.859 kT | DeltaE = 40.431 timestep = 7.000 fs | nsteps = 2 | pseudowork = 4.376 kT | heat = 28.103 kT | DeltaE = 32.479 timestep = 7.000 fs | nsteps = 4 | pseudowork = 1.651 kT | heat = 9.239 kT | DeltaE = 10.890 timestep = 7.000 fs | nsteps = 8 | pseudowork = 10.716 kT | heat = 84.056 kT | DeltaE = 94.772 timestep = 7.000 fs | nsteps = 16 | pseudowork = 6.877 kT | heat = 58.065 kT | DeltaE = 64.943 timestep = 7.000 fs | nsteps = 32 | pseudowork = 10.829 kT | heat = 65.191 kT | DeltaE = 76.020 timestep = 7.000 fs | nsteps = 64 | pseudowork = 27.595 kT | heat = 13.051 kT | DeltaE = 40.646 timestep = 7.000 fs | nsteps = 128 | pseudowork = 31.881 kT | heat = 10.104 kT | DeltaE = 41.985 timestep = 7.000 fs | nsteps = 256 | pseudowork = 103.299 kT | heat = -27.322 kT | DeltaE = 75.978 timestep = 7.000 fs | nsteps = 512 | pseudowork = 171.763 kT | heat = -117.561 kT | DeltaE = 54.202 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 379.229 kT | heat = -309.134 kT | DeltaE = 70.093 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 745.064 kT | heat = -719.354 kT | DeltaE = 25.712 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1491.195 kT | heat = -1417.146 kT | DeltaE = 74.053 20.070 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 23.309 kT | heat = 43.107 kT | DeltaE = 66.416 timestep = 8.000 fs | nsteps = 2 | pseudowork = 13.790 kT | heat = 90.296 kT | DeltaE = 104.086 timestep = 8.000 fs | nsteps = 4 | pseudowork = 24.484 kT | heat = 88.879 kT | DeltaE = 113.363 timestep = 8.000 fs | nsteps = 8 | pseudowork = 26.842 kT | heat = 108.053 kT | DeltaE = 134.895 timestep = 8.000 fs | nsteps = 16 | pseudowork = 37.949 kT | heat = 113.592 kT | DeltaE = 151.541 timestep = 8.000 fs | nsteps = 32 | pseudowork = 39.983 kT | heat = 30.600 kT | DeltaE = 70.583 timestep = 8.000 fs | nsteps = 64 | pseudowork = 82.096 kT | heat = -0.395 kT | DeltaE = 81.701 timestep = 8.000 fs | nsteps = 128 | pseudowork = 145.168 kT | heat = -81.219 kT | DeltaE = 63.948 timestep = 8.000 fs | nsteps = 256 | pseudowork = 275.963 kT | heat = -187.679 kT | DeltaE = 88.284 timestep = 8.000 fs | nsteps = 512 | pseudowork = 514.469 kT | heat = -523.347 kT | DeltaE = -8.877 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 993.255 kT | heat = -945.273 kT | DeltaE = 47.983 timestep = 8.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 8.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.036 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 34.355 kT | heat = 2.824 kT | DeltaE = 37.180 timestep = 9.000 fs | nsteps = 2 | pseudowork = 10.261 kT | heat = 43.205 kT | DeltaE = 53.466 timestep = 9.000 fs | nsteps = 4 | pseudowork = 48.229 kT | heat = 88.764 kT | DeltaE = 136.994 timestep = 9.000 fs | nsteps = 8 | pseudowork = 66.890 kT | heat = 56.326 kT | DeltaE = 123.216 timestep = 9.000 fs | nsteps = 16 | pseudowork = 92.088 kT | heat = 50.375 kT | DeltaE = 142.463 timestep = 9.000 fs | nsteps = 32 | pseudowork = 123.799 kT | heat = -18.298 kT | DeltaE = 105.501 timestep = 9.000 fs | nsteps = 64 | pseudowork = 250.372 kT | heat = -45.603 kT | DeltaE = 204.769 timestep = 9.000 fs | nsteps = 128 | pseudowork = 399.766 kT | heat = -276.581 kT | DeltaE = 123.185 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.052 s 241.188 s elapsed this iteration GHMC sample 147 / 1000 | accepted 9894 / 10000 (98.940 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.028 kT | heat = 9.970 kT | DeltaE = 9.942 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.062 kT | heat = 19.874 kT | DeltaE = 19.811 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.131 kT | heat = 7.808 kT | DeltaE = 7.677 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.051 kT | heat = 2.328 kT | DeltaE = 2.277 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.086 kT | heat = -23.084 kT | DeltaE = -23.170 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.140 kT | heat = -9.151 kT | DeltaE = -9.010 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.493 kT | heat = -3.721 kT | DeltaE = -3.228 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.175 kT | heat = -21.999 kT | DeltaE = -20.823 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.160 kT | heat = -27.642 kT | DeltaE = -26.479 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.692 kT | heat = -90.926 kT | DeltaE = -89.233 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 3.025 kT | heat = -39.322 kT | DeltaE = -36.295 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.935 kT | heat = -55.203 kT | DeltaE = -44.266 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 23.481 kT | heat = -32.297 kT | DeltaE = -8.811 20.049 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.029 kT | heat = -2.024 kT | DeltaE = -2.053 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.051 kT | heat = -11.714 kT | DeltaE = -11.764 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.026 kT | heat = -14.175 kT | DeltaE = -14.201 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.152 kT | heat = -16.358 kT | DeltaE = -16.207 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.551 kT | heat = -16.356 kT | DeltaE = -15.805 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.627 kT | heat = 21.747 kT | DeltaE = 22.374 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.389 kT | heat = -11.870 kT | DeltaE = -11.480 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.689 kT | heat = -22.281 kT | DeltaE = -21.592 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.761 kT | heat = -18.882 kT | DeltaE = -18.121 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.726 kT | heat = 43.561 kT | DeltaE = 45.288 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.254 kT | heat = -64.660 kT | DeltaE = -62.406 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 6.286 kT | heat = 2.334 kT | DeltaE = 8.618 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 7.432 kT | heat = 9.028 kT | DeltaE = 16.463 20.014 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.002 kT | heat = 11.903 kT | DeltaE = 11.905 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.013 kT | heat = 12.072 kT | DeltaE = 12.085 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.052 kT | heat = -6.254 kT | DeltaE = -6.306 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.034 kT | heat = -24.768 kT | DeltaE = -24.802 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.076 kT | heat = 21.405 kT | DeltaE = 21.480 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.418 kT | heat = 62.595 kT | DeltaE = 63.014 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.356 kT | heat = 29.152 kT | DeltaE = 29.509 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.619 kT | heat = -7.415 kT | DeltaE = -6.796 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.402 kT | heat = 41.285 kT | DeltaE = 41.686 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.812 kT | heat = -13.218 kT | DeltaE = -14.029 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.397 kT | heat = -62.527 kT | DeltaE = -63.923 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -3.033 kT | heat = 26.911 kT | DeltaE = 23.881 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -5.645 kT | heat = -32.988 kT | DeltaE = -38.632 20.392 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.039 kT | heat = 1.567 kT | DeltaE = 1.607 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.042 kT | heat = 6.555 kT | DeltaE = 6.597 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.016 kT | heat = 20.245 kT | DeltaE = 20.229 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.192 kT | heat = -0.402 kT | DeltaE = -0.210 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.353 kT | heat = 14.561 kT | DeltaE = 14.914 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.127 kT | heat = -45.346 kT | DeltaE = -45.472 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.361 kT | heat = 61.789 kT | DeltaE = 62.150 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.468 kT | heat = -22.452 kT | DeltaE = -21.983 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.732 kT | heat = -45.222 kT | DeltaE = -44.489 timestep = 2.000 fs | nsteps = 512 | pseudowork = 0.352 kT | heat = -13.509 kT | DeltaE = -13.156 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.204 kT | heat = 32.285 kT | DeltaE = 32.085 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.195 kT | heat = 12.744 kT | DeltaE = 13.943 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.159 kT | heat = -40.262 kT | DeltaE = -43.418 20.026 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.037 kT | heat = -15.533 kT | DeltaE = -15.570 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.164 kT | heat = -12.191 kT | DeltaE = -12.356 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.179 kT | heat = -18.294 kT | DeltaE = -18.473 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.535 kT | heat = 3.425 kT | DeltaE = 3.960 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.101 kT | heat = 26.110 kT | DeltaE = 26.211 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.887 kT | heat = 48.464 kT | DeltaE = 49.352 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.233 kT | heat = 3.436 kT | DeltaE = 3.203 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.320 kT | heat = -61.270 kT | DeltaE = -60.950 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.044 kT | heat = 44.473 kT | DeltaE = 44.518 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.172 kT | heat = 25.047 kT | DeltaE = 23.878 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.242 kT | heat = -84.276 kT | DeltaE = -83.030 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 4.267 kT | heat = 38.939 kT | DeltaE = 43.209 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 3.762 kT | heat = -45.051 kT | DeltaE = -41.288 20.045 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.303 kT | heat = -8.787 kT | DeltaE = -8.484 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.250 kT | heat = -2.640 kT | DeltaE = -2.890 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.814 kT | heat = 11.709 kT | DeltaE = 12.523 timestep = 3.000 fs | nsteps = 8 | pseudowork = 1.125 kT | heat = 16.622 kT | DeltaE = 17.748 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.136 kT | heat = -10.913 kT | DeltaE = -10.778 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.163 kT | heat = 8.164 kT | DeltaE = 8.001 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.542 kT | heat = -7.336 kT | DeltaE = -6.794 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.863 kT | heat = 74.211 kT | DeltaE = 76.075 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.483 kT | heat = 14.951 kT | DeltaE = 18.433 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.382 kT | heat = 94.626 kT | DeltaE = 98.006 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 4.738 kT | heat = 69.031 kT | DeltaE = 73.772 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.606 kT | heat = 30.350 kT | DeltaE = 37.960 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 17.305 kT | heat = 17.230 kT | DeltaE = 34.544 20.391 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.280 kT | heat = -7.110 kT | DeltaE = -7.390 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.508 kT | heat = 9.542 kT | DeltaE = 10.051 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.305 kT | heat = 34.128 kT | DeltaE = 36.434 timestep = 4.000 fs | nsteps = 8 | pseudowork = 3.389 kT | heat = 63.037 kT | DeltaE = 66.426 timestep = 4.000 fs | nsteps = 16 | pseudowork = 5.259 kT | heat = 42.221 kT | DeltaE = 47.480 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.548 kT | heat = -2.023 kT | DeltaE = 1.526 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.813 kT | heat = -66.625 kT | DeltaE = -64.811 timestep = 4.000 fs | nsteps = 128 | pseudowork = 5.429 kT | heat = 9.278 kT | DeltaE = 14.707 timestep = 4.000 fs | nsteps = 256 | pseudowork = 11.080 kT | heat = 12.542 kT | DeltaE = 23.621 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.338 kT | heat = 88.594 kT | DeltaE = 99.931 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.435 kT | heat = 19.393 kT | DeltaE = 29.829 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 29.234 kT | heat = -76.564 kT | DeltaE = -47.326 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 53.485 kT | heat = 41.489 kT | DeltaE = 94.971 20.068 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.133 kT | heat = -12.158 kT | DeltaE = -11.025 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.540 kT | heat = -29.791 kT | DeltaE = -28.252 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.047 kT | heat = -22.197 kT | DeltaE = -19.150 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.147 kT | heat = -19.248 kT | DeltaE = -16.102 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.821 kT | heat = -12.248 kT | DeltaE = -9.426 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.459 kT | heat = -39.659 kT | DeltaE = -36.200 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.646 kT | heat = -9.609 kT | DeltaE = -2.963 timestep = 5.000 fs | nsteps = 128 | pseudowork = 13.235 kT | heat = -29.951 kT | DeltaE = -16.715 timestep = 5.000 fs | nsteps = 256 | pseudowork = 20.932 kT | heat = -35.242 kT | DeltaE = -14.309 timestep = 5.000 fs | nsteps = 512 | pseudowork = 49.762 kT | heat = -84.714 kT | DeltaE = -34.952 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 65.460 kT | heat = -44.487 kT | DeltaE = 20.977 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 105.809 kT | heat = -109.974 kT | DeltaE = -4.158 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 156.154 kT | heat = -88.191 kT | DeltaE = 67.971 20.109 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 4.069 kT | heat = -21.240 kT | DeltaE = -17.171 timestep = 6.000 fs | nsteps = 2 | pseudowork = 7.971 kT | heat = -0.345 kT | DeltaE = 7.626 timestep = 6.000 fs | nsteps = 4 | pseudowork = 4.405 kT | heat = 39.127 kT | DeltaE = 43.532 timestep = 6.000 fs | nsteps = 8 | pseudowork = 10.324 kT | heat = 77.298 kT | DeltaE = 87.622 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.974 kT | heat = 22.114 kT | DeltaE = 32.088 timestep = 6.000 fs | nsteps = 32 | pseudowork = 12.308 kT | heat = 28.033 kT | DeltaE = 40.341 timestep = 6.000 fs | nsteps = 64 | pseudowork = 19.082 kT | heat = 14.729 kT | DeltaE = 33.811 timestep = 6.000 fs | nsteps = 128 | pseudowork = 23.624 kT | heat = 42.753 kT | DeltaE = 66.378 timestep = 6.000 fs | nsteps = 256 | pseudowork = 51.670 kT | heat = 74.669 kT | DeltaE = 126.341 timestep = 6.000 fs | nsteps = 512 | pseudowork = 81.709 kT | heat = 15.224 kT | DeltaE = 96.933 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 140.750 kT | heat = -137.770 kT | DeltaE = 2.980 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 258.891 kT | heat = -248.498 kT | DeltaE = 10.395 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 512.086 kT | heat = -469.128 kT | DeltaE = 42.971 20.482 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 13.873 kT | heat = 35.686 kT | DeltaE = 49.560 timestep = 7.000 fs | nsteps = 2 | pseudowork = 15.081 kT | heat = 61.216 kT | DeltaE = 76.297 timestep = 7.000 fs | nsteps = 4 | pseudowork = 18.794 kT | heat = 35.748 kT | DeltaE = 54.542 timestep = 7.000 fs | nsteps = 8 | pseudowork = 23.386 kT | heat = 53.231 kT | DeltaE = 76.617 timestep = 7.000 fs | nsteps = 16 | pseudowork = 18.013 kT | heat = -2.271 kT | DeltaE = 15.743 timestep = 7.000 fs | nsteps = 32 | pseudowork = 22.920 kT | heat = 1.186 kT | DeltaE = 24.105 timestep = 7.000 fs | nsteps = 64 | pseudowork = 44.436 kT | heat = -7.679 kT | DeltaE = 36.757 timestep = 7.000 fs | nsteps = 128 | pseudowork = 74.381 kT | heat = 8.134 kT | DeltaE = 82.516 timestep = 7.000 fs | nsteps = 256 | pseudowork = 110.450 kT | heat = -29.320 kT | DeltaE = 81.128 timestep = 7.000 fs | nsteps = 512 | pseudowork = 214.035 kT | heat = -69.755 kT | DeltaE = 144.278 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 399.290 kT | heat = -307.663 kT | DeltaE = 91.624 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 737.885 kT | heat = -666.236 kT | DeltaE = 71.645 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1468.701 kT | heat = -1420.567 kT | DeltaE = 48.132 20.042 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 12.267 kT | heat = -8.109 kT | DeltaE = 4.157 timestep = 8.000 fs | nsteps = 2 | pseudowork = 26.494 kT | heat = 21.550 kT | DeltaE = 48.044 timestep = 8.000 fs | nsteps = 4 | pseudowork = 31.195 kT | heat = 39.188 kT | DeltaE = 70.384 timestep = 8.000 fs | nsteps = 8 | pseudowork = 36.830 kT | heat = 109.751 kT | DeltaE = 146.581 timestep = 8.000 fs | nsteps = 16 | pseudowork = 51.939 kT | heat = 130.618 kT | DeltaE = 182.558 timestep = 8.000 fs | nsteps = 32 | pseudowork = 60.081 kT | heat = 74.130 kT | DeltaE = 134.211 timestep = 8.000 fs | nsteps = 64 | pseudowork = 86.434 kT | heat = 8.674 kT | DeltaE = 95.109 timestep = 8.000 fs | nsteps = 128 | pseudowork = 169.922 kT | heat = -6.369 kT | DeltaE = 163.552 timestep = 8.000 fs | nsteps = 256 | pseudowork = 276.962 kT | heat = -72.780 kT | DeltaE = 204.182 timestep = 8.000 fs | nsteps = 512 | pseudowork = 496.766 kT | heat = -405.864 kT | DeltaE = 90.902 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 949.182 kT | heat = -835.615 kT | DeltaE = 113.567 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1867.652 kT | heat = -1703.343 kT | DeltaE = 164.309 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3882.241 kT | heat = -3787.465 kT | DeltaE = 94.781 20.050 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 30.545 kT | heat = -18.168 kT | DeltaE = 12.377 timestep = 9.000 fs | nsteps = 2 | pseudowork = 39.412 kT | heat = 36.419 kT | DeltaE = 75.831 timestep = 9.000 fs | nsteps = 4 | pseudowork = 37.933 kT | heat = 10.594 kT | DeltaE = 48.527 timestep = 9.000 fs | nsteps = 8 | pseudowork = 77.150 kT | heat = 93.350 kT | DeltaE = 170.500 timestep = 9.000 fs | nsteps = 16 | pseudowork = 106.586 kT | heat = 29.149 kT | DeltaE = 135.735 timestep = 9.000 fs | nsteps = 32 | pseudowork = 138.867 kT | heat = 21.509 kT | DeltaE = 160.376 timestep = 9.000 fs | nsteps = 64 | pseudowork = 241.776 kT | heat = -102.531 kT | DeltaE = 139.245 timestep = 9.000 fs | nsteps = 128 | pseudowork = 391.238 kT | heat = -207.718 kT | DeltaE = 183.520 timestep = 9.000 fs | nsteps = 256 | pseudowork = 708.378 kT | heat = -541.708 kT | DeltaE = 166.670 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.298 s 242.196 s elapsed this iteration GHMC sample 148 / 1000 | accepted 9882 / 10000 (98.820 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.006 kT | heat = -17.450 kT | DeltaE = -17.444 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.001 kT | heat = -22.713 kT | DeltaE = -22.715 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.014 kT | heat = -15.002 kT | DeltaE = -14.987 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.069 kT | heat = -9.192 kT | DeltaE = -9.123 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.120 kT | heat = 10.494 kT | DeltaE = 10.615 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.528 kT | heat = 8.786 kT | DeltaE = 9.315 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.781 kT | heat = -67.705 kT | DeltaE = -66.923 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.969 kT | heat = 65.861 kT | DeltaE = 66.831 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.617 kT | heat = -29.989 kT | DeltaE = -29.372 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.763 kT | heat = -31.968 kT | DeltaE = -30.206 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 1.835 kT | heat = -47.278 kT | DeltaE = -45.445 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 8.524 kT | heat = -23.627 kT | DeltaE = -15.107 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 15.661 kT | heat = -70.399 kT | DeltaE = -54.739 20.191 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.013 kT | heat = -3.405 kT | DeltaE = -3.418 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.005 kT | heat = 0.293 kT | DeltaE = 0.287 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.017 kT | heat = 13.511 kT | DeltaE = 13.494 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.022 kT | heat = -16.001 kT | DeltaE = -15.979 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.127 kT | heat = -41.409 kT | DeltaE = -41.536 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.049 kT | heat = -21.385 kT | DeltaE = -21.337 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.168 kT | heat = -36.620 kT | DeltaE = -36.452 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.784 kT | heat = -59.755 kT | DeltaE = -58.971 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.842 kT | heat = -113.440 kT | DeltaE = -112.598 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.212 kT | heat = -32.401 kT | DeltaE = -31.188 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.940 kT | heat = 17.490 kT | DeltaE = 16.548 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -2.629 kT | heat = -135.913 kT | DeltaE = -138.543 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -0.398 kT | heat = -87.945 kT | DeltaE = -88.349 20.402 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.026 kT | heat = -11.436 kT | DeltaE = -11.410 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.034 kT | heat = -27.980 kT | DeltaE = -27.946 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.093 kT | heat = 1.689 kT | DeltaE = 1.782 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.119 kT | heat = -24.195 kT | DeltaE = -24.077 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.103 kT | heat = -103.689 kT | DeltaE = -103.791 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.351 kT | heat = -98.876 kT | DeltaE = -99.228 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.348 kT | heat = -79.884 kT | DeltaE = -80.234 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.485 kT | heat = 16.635 kT | DeltaE = 16.151 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.371 kT | heat = -85.785 kT | DeltaE = -86.155 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.112 kT | heat = -98.951 kT | DeltaE = -100.062 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.227 kT | heat = -26.695 kT | DeltaE = -26.920 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.721 kT | heat = -171.790 kT | DeltaE = -173.505 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -5.153 kT | heat = -89.183 kT | DeltaE = -94.331 20.672 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.084 kT | heat = -13.560 kT | DeltaE = -13.477 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.176 kT | heat = -11.858 kT | DeltaE = -11.682 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.229 kT | heat = -18.860 kT | DeltaE = -18.631 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.170 kT | heat = -30.063 kT | DeltaE = -29.894 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.527 kT | heat = 10.196 kT | DeltaE = 9.668 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.172 kT | heat = -133.866 kT | DeltaE = -134.038 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.404 kT | heat = -117.813 kT | DeltaE = -118.217 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.452 kT | heat = -70.072 kT | DeltaE = -70.524 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.523 kT | heat = -79.178 kT | DeltaE = -79.699 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.025 kT | heat = -90.753 kT | DeltaE = -91.775 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -3.074 kT | heat = -89.114 kT | DeltaE = -92.189 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -7.850 kT | heat = -100.022 kT | DeltaE = -107.872 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -11.810 kT | heat = -17.645 kT | DeltaE = -29.457 20.100 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.179 kT | heat = -2.421 kT | DeltaE = -2.242 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.472 kT | heat = 15.483 kT | DeltaE = 15.955 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.605 kT | heat = 5.633 kT | DeltaE = 6.238 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.389 kT | heat = 40.055 kT | DeltaE = 40.443 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.295 kT | heat = -20.426 kT | DeltaE = -20.721 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.397 kT | heat = -84.364 kT | DeltaE = -84.762 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.334 kT | heat = -72.469 kT | DeltaE = -72.804 timestep = 2.500 fs | nsteps = 128 | pseudowork = -1.305 kT | heat = -32.450 kT | DeltaE = -33.755 timestep = 2.500 fs | nsteps = 256 | pseudowork = -2.526 kT | heat = -94.581 kT | DeltaE = -97.107 timestep = 2.500 fs | nsteps = 512 | pseudowork = -3.010 kT | heat = -44.129 kT | DeltaE = -47.142 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -4.843 kT | heat = -100.422 kT | DeltaE = -105.266 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -5.818 kT | heat = -38.755 kT | DeltaE = -44.577 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -7.833 kT | heat = -18.676 kT | DeltaE = -26.516 20.075 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.330 kT | heat = -15.963 kT | DeltaE = -15.633 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.625 kT | heat = -50.776 kT | DeltaE = -50.151 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.825 kT | heat = -25.598 kT | DeltaE = -24.772 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.799 kT | heat = -9.166 kT | DeltaE = -8.367 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.488 kT | heat = -17.195 kT | DeltaE = -16.708 timestep = 3.000 fs | nsteps = 32 | pseudowork = -1.318 kT | heat = -50.702 kT | DeltaE = -52.020 timestep = 3.000 fs | nsteps = 64 | pseudowork = -2.314 kT | heat = -90.617 kT | DeltaE = -92.930 timestep = 3.000 fs | nsteps = 128 | pseudowork = -1.731 kT | heat = -35.798 kT | DeltaE = -37.527 timestep = 3.000 fs | nsteps = 256 | pseudowork = -2.234 kT | heat = -64.570 kT | DeltaE = -66.802 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.332 kT | heat = -95.656 kT | DeltaE = -96.989 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.741 kT | heat = -106.462 kT | DeltaE = -107.204 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 8.046 kT | heat = -101.403 kT | DeltaE = -93.354 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 12.309 kT | heat = -71.465 kT | DeltaE = -59.153 20.520 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.399 kT | heat = 2.109 kT | DeltaE = 3.507 timestep = 4.000 fs | nsteps = 2 | pseudowork = 2.577 kT | heat = -30.486 kT | DeltaE = -27.909 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.386 kT | heat = -13.199 kT | DeltaE = -11.813 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.450 kT | heat = -16.327 kT | DeltaE = -14.877 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.289 kT | heat = -105.400 kT | DeltaE = -105.111 timestep = 4.000 fs | nsteps = 32 | pseudowork = -0.002 kT | heat = -36.120 kT | DeltaE = -36.122 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.128 kT | heat = -72.746 kT | DeltaE = -71.617 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.043 kT | heat = -49.923 kT | DeltaE = -47.879 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.729 kT | heat = 7.790 kT | DeltaE = 13.520 timestep = 4.000 fs | nsteps = 512 | pseudowork = 2.874 kT | heat = -31.671 kT | DeltaE = -28.797 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 8.874 kT | heat = -78.974 kT | DeltaE = -70.099 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 25.882 kT | heat = -110.544 kT | DeltaE = -84.664 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 36.090 kT | heat = -85.422 kT | DeltaE = -49.329 20.112 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 2.971 kT | heat = -12.513 kT | DeltaE = -9.542 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.367 kT | heat = -51.817 kT | DeltaE = -47.451 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.025 kT | heat = -59.437 kT | DeltaE = -59.413 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.394 kT | heat = -80.187 kT | DeltaE = -78.793 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.194 kT | heat = -75.587 kT | DeltaE = -74.393 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.514 kT | heat = -44.473 kT | DeltaE = -40.959 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.241 kT | heat = -80.458 kT | DeltaE = -76.218 timestep = 5.000 fs | nsteps = 128 | pseudowork = 5.899 kT | heat = -37.701 kT | DeltaE = -31.801 timestep = 5.000 fs | nsteps = 256 | pseudowork = 22.713 kT | heat = 8.424 kT | DeltaE = 31.137 timestep = 5.000 fs | nsteps = 512 | pseudowork = 29.425 kT | heat = -26.195 kT | DeltaE = 3.231 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 39.373 kT | heat = -94.148 kT | DeltaE = -54.776 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 97.356 kT | heat = -121.779 kT | DeltaE = -24.427 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 182.467 kT | heat = -245.838 kT | DeltaE = -63.371 20.081 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.210 kT | heat = -19.607 kT | DeltaE = -14.397 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.954 kT | heat = -41.834 kT | DeltaE = -35.880 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.174 kT | heat = -37.231 kT | DeltaE = -35.057 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.333 kT | heat = -97.670 kT | DeltaE = -91.337 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.154 kT | heat = -20.207 kT | DeltaE = -11.054 timestep = 6.000 fs | nsteps = 32 | pseudowork = 7.815 kT | heat = -30.429 kT | DeltaE = -22.614 timestep = 6.000 fs | nsteps = 64 | pseudowork = 9.364 kT | heat = -48.042 kT | DeltaE = -38.678 timestep = 6.000 fs | nsteps = 128 | pseudowork = 21.728 kT | heat = -69.458 kT | DeltaE = -47.730 timestep = 6.000 fs | nsteps = 256 | pseudowork = 41.620 kT | heat = -124.430 kT | DeltaE = -82.809 timestep = 6.000 fs | nsteps = 512 | pseudowork = 68.425 kT | heat = -101.087 kT | DeltaE = -32.661 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 138.482 kT | heat = -215.342 kT | DeltaE = -76.862 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 291.986 kT | heat = -346.093 kT | DeltaE = -54.103 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 570.052 kT | heat = -586.971 kT | DeltaE = -16.922 20.420 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 14.183 kT | heat = -23.574 kT | DeltaE = -9.391 timestep = 7.000 fs | nsteps = 2 | pseudowork = 12.991 kT | heat = -9.393 kT | DeltaE = 3.598 timestep = 7.000 fs | nsteps = 4 | pseudowork = 21.022 kT | heat = 30.506 kT | DeltaE = 51.528 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.378 kT | heat = 63.777 kT | DeltaE = 79.154 timestep = 7.000 fs | nsteps = 16 | pseudowork = 19.500 kT | heat = -65.512 kT | DeltaE = -46.012 timestep = 7.000 fs | nsteps = 32 | pseudowork = 25.164 kT | heat = -89.747 kT | DeltaE = -64.582 timestep = 7.000 fs | nsteps = 64 | pseudowork = 40.182 kT | heat = -102.331 kT | DeltaE = -62.148 timestep = 7.000 fs | nsteps = 128 | pseudowork = 63.945 kT | heat = -127.401 kT | DeltaE = -63.456 timestep = 7.000 fs | nsteps = 256 | pseudowork = 112.046 kT | heat = -98.207 kT | DeltaE = 13.838 timestep = 7.000 fs | nsteps = 512 | pseudowork = 208.151 kT | heat = -193.585 kT | DeltaE = 14.567 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 424.365 kT | heat = -358.907 kT | DeltaE = 65.460 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 750.897 kT | heat = -781.471 kT | DeltaE = -30.574 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1487.330 kT | heat = -1558.407 kT | DeltaE = -71.073 20.096 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 17.385 kT | heat = -25.294 kT | DeltaE = -7.909 timestep = 8.000 fs | nsteps = 2 | pseudowork = 24.915 kT | heat = -11.698 kT | DeltaE = 13.217 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.226 kT | heat = -49.069 kT | DeltaE = -25.843 timestep = 8.000 fs | nsteps = 8 | pseudowork = 16.323 kT | heat = -13.568 kT | DeltaE = 2.755 timestep = 8.000 fs | nsteps = 16 | pseudowork = 42.203 kT | heat = 10.093 kT | DeltaE = 52.296 timestep = 8.000 fs | nsteps = 32 | pseudowork = 46.077 kT | heat = -6.195 kT | DeltaE = 39.882 timestep = 8.000 fs | nsteps = 64 | pseudowork = 85.774 kT | heat = -98.793 kT | DeltaE = -13.018 timestep = 8.000 fs | nsteps = 128 | pseudowork = 163.984 kT | heat = -154.780 kT | DeltaE = 9.204 timestep = 8.000 fs | nsteps = 256 | pseudowork = 282.491 kT | heat = -321.330 kT | DeltaE = -38.839 timestep = 8.000 fs | nsteps = 512 | pseudowork = 613.299 kT | heat = -498.412 kT | DeltaE = 114.888 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1115.340 kT | heat = -1082.256 kT | DeltaE = 33.083 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2076.815 kT | heat = -1906.738 kT | DeltaE = 170.077 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4040.233 kT | heat = -4035.892 kT | DeltaE = 4.334 20.061 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 52.614 kT | heat = 22.196 kT | DeltaE = 74.810 timestep = 9.000 fs | nsteps = 2 | pseudowork = 39.685 kT | heat = 15.010 kT | DeltaE = 54.695 timestep = 9.000 fs | nsteps = 4 | pseudowork = 41.930 kT | heat = 24.371 kT | DeltaE = 66.301 timestep = 9.000 fs | nsteps = 8 | pseudowork = 77.109 kT | heat = -11.654 kT | DeltaE = 65.455 timestep = 9.000 fs | nsteps = 16 | pseudowork = 115.012 kT | heat = -42.592 kT | DeltaE = 72.419 timestep = 9.000 fs | nsteps = 32 | pseudowork = 184.129 kT | heat = -79.348 kT | DeltaE = 104.780 timestep = 9.000 fs | nsteps = 64 | pseudowork = 253.757 kT | heat = -139.486 kT | DeltaE = 114.270 timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.472 s 243.446 s elapsed this iteration GHMC sample 149 / 1000 | accepted 9885 / 10000 (98.850 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.007 kT | heat = -3.084 kT | DeltaE = -3.091 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.019 kT | heat = -10.042 kT | DeltaE = -10.060 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.042 kT | heat = -5.930 kT | DeltaE = -5.971 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.107 kT | heat = -6.047 kT | DeltaE = -6.153 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.183 kT | heat = 17.571 kT | DeltaE = 17.388 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.033 kT | heat = 19.233 kT | DeltaE = 19.268 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.573 kT | heat = 52.548 kT | DeltaE = 53.122 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.133 kT | heat = 17.522 kT | DeltaE = 18.656 timestep = 0.500 fs | nsteps = 256 | pseudowork = -0.602 kT | heat = -0.092 kT | DeltaE = -0.693 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.793 kT | heat = -48.075 kT | DeltaE = -46.281 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.710 kT | heat = -18.990 kT | DeltaE = -14.281 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 12.309 kT | heat = -40.458 kT | DeltaE = -28.149 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 25.151 kT | heat = -51.114 kT | DeltaE = -25.969 20.085 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.015 kT | heat = -5.373 kT | DeltaE = -5.388 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.003 kT | heat = 6.792 kT | DeltaE = 6.795 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.026 kT | heat = 9.694 kT | DeltaE = 9.721 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.104 kT | heat = 12.647 kT | DeltaE = 12.751 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.043 kT | heat = 47.190 kT | DeltaE = 47.232 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.250 kT | heat = 35.687 kT | DeltaE = 35.937 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.250 kT | heat = 3.669 kT | DeltaE = 3.919 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.161 kT | heat = 38.818 kT | DeltaE = 38.981 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.352 kT | heat = -24.667 kT | DeltaE = -25.018 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.978 kT | heat = 4.062 kT | DeltaE = 3.088 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.934 kT | heat = -50.830 kT | DeltaE = -49.891 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.483 kT | heat = -4.399 kT | DeltaE = -2.905 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 6.815 kT | heat = 46.177 kT | DeltaE = 53.006 20.422 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.000 kT | heat = 3.331 kT | DeltaE = 3.332 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.069 kT | heat = 16.853 kT | DeltaE = 16.783 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.069 kT | heat = 20.451 kT | DeltaE = 20.382 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.079 kT | heat = 41.769 kT | DeltaE = 41.848 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.571 kT | heat = 59.760 kT | DeltaE = 60.330 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.565 kT | heat = 19.752 kT | DeltaE = 20.316 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.251 kT | heat = 10.698 kT | DeltaE = 10.949 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.108 kT | heat = -18.170 kT | DeltaE = -18.062 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.375 kT | heat = 52.668 kT | DeltaE = 52.296 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.902 kT | heat = -37.891 kT | DeltaE = -38.794 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.325 kT | heat = 91.593 kT | DeltaE = 90.263 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.755 kT | heat = 37.011 kT | DeltaE = 34.249 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.270 kT | heat = 47.662 kT | DeltaE = 44.387 20.070 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.000 kT | heat = -4.513 kT | DeltaE = -4.513 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.027 kT | heat = -37.050 kT | DeltaE = -37.078 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.214 kT | heat = -6.838 kT | DeltaE = -7.053 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.197 kT | heat = 52.504 kT | DeltaE = 52.701 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.468 kT | heat = 24.877 kT | DeltaE = 24.408 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.211 kT | heat = 24.592 kT | DeltaE = 24.381 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.655 kT | heat = 46.926 kT | DeltaE = 46.271 timestep = 2.000 fs | nsteps = 128 | pseudowork = -1.325 kT | heat = 56.190 kT | DeltaE = 54.866 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.737 kT | heat = 43.397 kT | DeltaE = 41.660 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.416 kT | heat = 36.739 kT | DeltaE = 34.324 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.371 kT | heat = 22.635 kT | DeltaE = 21.263 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.959 kT | heat = 16.014 kT | DeltaE = 12.056 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -9.340 kT | heat = 14.842 kT | DeltaE = 5.503 20.103 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.017 kT | heat = 23.626 kT | DeltaE = 23.609 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.035 kT | heat = 21.703 kT | DeltaE = 21.738 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.318 kT | heat = -1.795 kT | DeltaE = -1.477 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.245 kT | heat = 8.427 kT | DeltaE = 8.181 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.154 kT | heat = 47.173 kT | DeltaE = 47.018 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.023 kT | heat = 50.337 kT | DeltaE = 50.361 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.605 kT | heat = 51.159 kT | DeltaE = 50.554 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.225 kT | heat = -32.271 kT | DeltaE = -32.497 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.368 kT | heat = -19.939 kT | DeltaE = -19.571 timestep = 2.500 fs | nsteps = 512 | pseudowork = 1.170 kT | heat = 46.508 kT | DeltaE = 47.677 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.574 kT | heat = 36.416 kT | DeltaE = 36.991 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.070 kT | heat = -19.758 kT | DeltaE = -18.688 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.571 kT | heat = 2.874 kT | DeltaE = 3.449 20.458 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.248 kT | heat = 27.917 kT | DeltaE = 27.669 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.432 kT | heat = 15.737 kT | DeltaE = 15.306 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.224 kT | heat = -5.408 kT | DeltaE = -5.632 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.533 kT | heat = 10.366 kT | DeltaE = 9.833 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.760 kT | heat = -6.169 kT | DeltaE = -6.928 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.154 kT | heat = 50.273 kT | DeltaE = 50.118 timestep = 3.000 fs | nsteps = 64 | pseudowork = -1.701 kT | heat = 34.192 kT | DeltaE = 32.491 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.070 kT | heat = 75.735 kT | DeltaE = 75.804 timestep = 3.000 fs | nsteps = 256 | pseudowork = -1.332 kT | heat = 30.019 kT | DeltaE = 28.686 timestep = 3.000 fs | nsteps = 512 | pseudowork = -4.621 kT | heat = -39.658 kT | DeltaE = -44.280 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -1.359 kT | heat = -38.806 kT | DeltaE = -40.165 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.315 kT | heat = 6.593 kT | DeltaE = 7.912 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 13.214 kT | heat = -1.624 kT | DeltaE = 11.591 20.096 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.051 kT | heat = -0.025 kT | DeltaE = -0.076 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.190 kT | heat = 4.344 kT | DeltaE = 4.534 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.413 kT | heat = 38.260 kT | DeltaE = 39.673 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.330 kT | heat = 37.460 kT | DeltaE = 37.791 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.755 kT | heat = 67.918 kT | DeltaE = 69.673 timestep = 4.000 fs | nsteps = 32 | pseudowork = 1.082 kT | heat = 15.858 kT | DeltaE = 16.941 timestep = 4.000 fs | nsteps = 64 | pseudowork = 1.653 kT | heat = 16.185 kT | DeltaE = 17.839 timestep = 4.000 fs | nsteps = 128 | pseudowork = 1.185 kT | heat = -36.638 kT | DeltaE = -35.451 timestep = 4.000 fs | nsteps = 256 | pseudowork = -1.775 kT | heat = 38.003 kT | DeltaE = 36.231 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.421 kT | heat = -71.619 kT | DeltaE = -66.195 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 15.065 kT | heat = -5.328 kT | DeltaE = 9.740 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 24.280 kT | heat = 3.014 kT | DeltaE = 27.298 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 51.175 kT | heat = -55.883 kT | DeltaE = -4.704 20.084 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.413 kT | heat = 28.032 kT | DeltaE = 29.445 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.915 kT | heat = 37.522 kT | DeltaE = 39.437 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.716 kT | heat = 31.678 kT | DeltaE = 32.395 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.588 kT | heat = 39.752 kT | DeltaE = 41.339 timestep = 5.000 fs | nsteps = 16 | pseudowork = -0.952 kT | heat = 52.923 kT | DeltaE = 51.971 timestep = 5.000 fs | nsteps = 32 | pseudowork = -1.178 kT | heat = 3.749 kT | DeltaE = 2.571 timestep = 5.000 fs | nsteps = 64 | pseudowork = 0.303 kT | heat = 49.947 kT | DeltaE = 50.249 timestep = 5.000 fs | nsteps = 128 | pseudowork = 7.382 kT | heat = 107.513 kT | DeltaE = 114.894 timestep = 5.000 fs | nsteps = 256 | pseudowork = 16.213 kT | heat = 108.287 kT | DeltaE = 124.498 timestep = 5.000 fs | nsteps = 512 | pseudowork = 29.595 kT | heat = 24.447 kT | DeltaE = 54.041 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 52.443 kT | heat = -9.125 kT | DeltaE = 43.318 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 83.373 kT | heat = -31.200 kT | DeltaE = 52.173 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 180.340 kT | heat = -184.432 kT | DeltaE = -4.096 20.466 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.608 kT | heat = 28.281 kT | DeltaE = 29.889 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.206 kT | heat = 19.933 kT | DeltaE = 26.139 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.737 kT | heat = 49.957 kT | DeltaE = 55.694 timestep = 6.000 fs | nsteps = 8 | pseudowork = 2.123 kT | heat = 54.882 kT | DeltaE = 57.005 timestep = 6.000 fs | nsteps = 16 | pseudowork = 13.721 kT | heat = 114.177 kT | DeltaE = 127.898 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.537 kT | heat = 112.983 kT | DeltaE = 124.519 timestep = 6.000 fs | nsteps = 64 | pseudowork = 9.879 kT | heat = 57.606 kT | DeltaE = 67.485 timestep = 6.000 fs | nsteps = 128 | pseudowork = 15.885 kT | heat = 50.961 kT | DeltaE = 66.844 timestep = 6.000 fs | nsteps = 256 | pseudowork = 36.831 kT | heat = 111.893 kT | DeltaE = 148.723 timestep = 6.000 fs | nsteps = 512 | pseudowork = 59.042 kT | heat = 0.481 kT | DeltaE = 59.522 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 129.305 kT | heat = -29.506 kT | DeltaE = 99.795 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 273.976 kT | heat = -232.055 kT | DeltaE = 41.913 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 510.357 kT | heat = -423.336 kT | DeltaE = 87.010 20.107 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.739 kT | heat = 1.289 kT | DeltaE = 10.028 timestep = 7.000 fs | nsteps = 2 | pseudowork = 18.338 kT | heat = 67.887 kT | DeltaE = 86.225 timestep = 7.000 fs | nsteps = 4 | pseudowork = 13.635 kT | heat = 60.133 kT | DeltaE = 73.767 timestep = 7.000 fs | nsteps = 8 | pseudowork = 16.972 kT | heat = 62.539 kT | DeltaE = 79.510 timestep = 7.000 fs | nsteps = 16 | pseudowork = 17.752 kT | heat = -11.790 kT | DeltaE = 5.961 timestep = 7.000 fs | nsteps = 32 | pseudowork = 38.944 kT | heat = 84.575 kT | DeltaE = 123.519 timestep = 7.000 fs | nsteps = 64 | pseudowork = 46.184 kT | heat = 27.605 kT | DeltaE = 73.790 timestep = 7.000 fs | nsteps = 128 | pseudowork = 63.848 kT | heat = -25.011 kT | DeltaE = 38.835 timestep = 7.000 fs | nsteps = 256 | pseudowork = 101.113 kT | heat = 20.681 kT | DeltaE = 121.792 timestep = 7.000 fs | nsteps = 512 | pseudowork = 218.199 kT | heat = -25.089 kT | DeltaE = 193.110 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 393.306 kT | heat = -235.328 kT | DeltaE = 157.975 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 801.029 kT | heat = -716.592 kT | DeltaE = 84.437 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1571.771 kT | heat = -1550.849 kT | DeltaE = 20.922 20.087 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 17.698 kT | heat = 26.413 kT | DeltaE = 44.111 timestep = 8.000 fs | nsteps = 2 | pseudowork = 21.146 kT | heat = 111.515 kT | DeltaE = 132.660 timestep = 8.000 fs | nsteps = 4 | pseudowork = 27.861 kT | heat = 84.824 kT | DeltaE = 112.686 timestep = 8.000 fs | nsteps = 8 | pseudowork = 34.034 kT | heat = 72.358 kT | DeltaE = 106.392 timestep = 8.000 fs | nsteps = 16 | pseudowork = 30.363 kT | heat = 53.837 kT | DeltaE = 84.201 timestep = 8.000 fs | nsteps = 32 | pseudowork = 40.547 kT | heat = 99.177 kT | DeltaE = 139.725 timestep = 8.000 fs | nsteps = 64 | pseudowork = 75.550 kT | heat = 66.990 kT | DeltaE = 142.541 timestep = 8.000 fs | nsteps = 128 | pseudowork = 148.872 kT | heat = -15.810 kT | DeltaE = 133.064 timestep = 8.000 fs | nsteps = 256 | pseudowork = 271.146 kT | heat = -159.093 kT | DeltaE = 112.056 timestep = 8.000 fs | nsteps = 512 | pseudowork = 510.730 kT | heat = -290.830 kT | DeltaE = 219.905 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1061.285 kT | heat = -895.057 kT | DeltaE = 166.234 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2156.830 kT | heat = -2042.180 kT | DeltaE = 114.656 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4240.926 kT | heat = -4153.632 kT | DeltaE = 87.301 20.461 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 36.913 kT | heat = 43.902 kT | DeltaE = 80.815 timestep = 9.000 fs | nsteps = 2 | pseudowork = 37.929 kT | heat = 99.691 kT | DeltaE = 137.620 timestep = 9.000 fs | nsteps = 4 | pseudowork = 51.743 kT | heat = 126.161 kT | DeltaE = 177.904 timestep = 9.000 fs | nsteps = 8 | pseudowork = 54.398 kT | heat = 126.958 kT | DeltaE = 181.355 timestep = 9.000 fs | nsteps = 16 | pseudowork = 90.135 kT | heat = 91.410 kT | DeltaE = 181.545 timestep = 9.000 fs | nsteps = 32 | pseudowork = 142.877 kT | heat = 22.220 kT | DeltaE = 165.096 timestep = 9.000 fs | nsteps = 64 | pseudowork = 254.779 kT | heat = -71.718 kT | DeltaE = 183.060 timestep = 9.000 fs | nsteps = 128 | pseudowork = 482.049 kT | heat = -228.525 kT | DeltaE = 253.523 timestep = 9.000 fs | nsteps = 256 | pseudowork = 861.585 kT | heat = -743.781 kT | DeltaE = 117.804 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.046 s 243.183 s elapsed this iteration GHMC sample 150 / 1000 | accepted 9882 / 10000 (98.820 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.013 kT | heat = -7.812 kT | DeltaE = -7.799 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.024 kT | heat = 1.962 kT | DeltaE = 1.985 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.031 kT | heat = 22.190 kT | DeltaE = 22.221 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.057 kT | heat = 36.238 kT | DeltaE = 36.295 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.231 kT | heat = 20.943 kT | DeltaE = 21.173 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.612 kT | heat = 29.669 kT | DeltaE = 30.281 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.159 kT | heat = 25.608 kT | DeltaE = 25.768 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.182 kT | heat = 31.547 kT | DeltaE = 31.730 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.418 kT | heat = -58.548 kT | DeltaE = -58.130 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.491 kT | heat = 6.091 kT | DeltaE = 8.582 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.430 kT | heat = -80.474 kT | DeltaE = -74.044 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 8.423 kT | heat = -95.040 kT | DeltaE = -86.618 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 21.869 kT | heat = -90.455 kT | DeltaE = -68.585 20.136 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.086 kT | heat = -2.334 kT | DeltaE = -2.420 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.079 kT | heat = 14.645 kT | DeltaE = 14.566 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.094 kT | heat = -4.902 kT | DeltaE = -4.996 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.042 kT | heat = -8.761 kT | DeltaE = -8.803 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.110 kT | heat = -26.205 kT | DeltaE = -26.094 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.084 kT | heat = 26.640 kT | DeltaE = 26.724 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.011 kT | heat = -42.504 kT | DeltaE = -42.493 timestep = 1.000 fs | nsteps = 128 | pseudowork = -1.504 kT | heat = -54.906 kT | DeltaE = -56.410 timestep = 1.000 fs | nsteps = 256 | pseudowork = -1.451 kT | heat = -16.711 kT | DeltaE = -18.164 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.702 kT | heat = -24.628 kT | DeltaE = -26.333 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.131 kT | heat = -81.730 kT | DeltaE = -81.604 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 4.023 kT | heat = -61.657 kT | DeltaE = -57.637 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 10.171 kT | heat = -72.390 kT | DeltaE = -62.222 20.451 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.016 kT | heat = 1.816 kT | DeltaE = 1.799 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.069 kT | heat = 9.528 kT | DeltaE = 9.458 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.181 kT | heat = -14.862 kT | DeltaE = -15.043 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.298 kT | heat = -6.051 kT | DeltaE = -6.349 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.183 kT | heat = -61.529 kT | DeltaE = -61.713 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.127 kT | heat = -20.213 kT | DeltaE = -20.339 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.156 kT | heat = -29.760 kT | DeltaE = -29.917 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.168 kT | heat = -42.045 kT | DeltaE = -41.877 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.106 kT | heat = -7.665 kT | DeltaE = -7.771 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.059 kT | heat = -7.431 kT | DeltaE = -8.491 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -2.388 kT | heat = -43.562 kT | DeltaE = -45.952 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.055 kT | heat = -79.991 kT | DeltaE = -82.043 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -4.729 kT | heat = -79.411 kT | DeltaE = -84.137 20.081 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.013 kT | heat = -17.512 kT | DeltaE = -17.525 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.326 kT | heat = -33.737 kT | DeltaE = -34.063 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.501 kT | heat = -17.805 kT | DeltaE = -18.307 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.687 kT | heat = -7.022 kT | DeltaE = -7.709 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.438 kT | heat = -46.834 kT | DeltaE = -47.272 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.446 kT | heat = 36.460 kT | DeltaE = 36.013 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.231 kT | heat = -12.396 kT | DeltaE = -12.627 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.160 kT | heat = -28.280 kT | DeltaE = -28.120 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.088 kT | heat = -60.164 kT | DeltaE = -60.253 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.425 kT | heat = -109.853 kT | DeltaE = -110.281 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.824 kT | heat = -109.860 kT | DeltaE = -110.684 timestep = 2.000 fs | nsteps = 2048 | pseudowork = 1.883 kT | heat = -106.038 kT | DeltaE = -104.159 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.750 kT | heat = -72.551 kT | DeltaE = -75.296 20.078 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.008 kT | heat = -11.979 kT | DeltaE = -11.970 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.112 kT | heat = 18.952 kT | DeltaE = 18.840 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.675 kT | heat = 44.434 kT | DeltaE = 43.759 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.239 kT | heat = 43.178 kT | DeltaE = 43.417 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.374 kT | heat = -1.585 kT | DeltaE = -1.210 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.498 kT | heat = -2.444 kT | DeltaE = -2.942 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.619 kT | heat = 0.069 kT | DeltaE = -0.549 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.116 kT | heat = -57.640 kT | DeltaE = -57.755 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.420 kT | heat = -54.950 kT | DeltaE = -54.528 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.849 kT | heat = -69.480 kT | DeltaE = -71.326 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -0.538 kT | heat = -53.769 kT | DeltaE = -54.304 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -3.170 kT | heat = -75.010 kT | DeltaE = -78.180 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -6.692 kT | heat = -87.757 kT | DeltaE = -94.452 20.450 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.140 kT | heat = -20.151 kT | DeltaE = -20.290 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.113 kT | heat = 2.174 kT | DeltaE = 2.060 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.444 kT | heat = 23.833 kT | DeltaE = 23.389 timestep = 3.000 fs | nsteps = 8 | pseudowork = -1.152 kT | heat = -49.302 kT | DeltaE = -50.455 timestep = 3.000 fs | nsteps = 16 | pseudowork = -1.242 kT | heat = -21.901 kT | DeltaE = -23.143 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.978 kT | heat = -29.139 kT | DeltaE = -30.117 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.620 kT | heat = -24.438 kT | DeltaE = -25.057 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.798 kT | heat = -4.526 kT | DeltaE = -3.729 timestep = 3.000 fs | nsteps = 256 | pseudowork = 1.106 kT | heat = -41.458 kT | DeltaE = -40.356 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.088 kT | heat = -36.873 kT | DeltaE = -34.790 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 0.677 kT | heat = -67.331 kT | DeltaE = -66.658 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 3.703 kT | heat = -35.838 kT | DeltaE = -32.140 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 5.266 kT | heat = -75.463 kT | DeltaE = -70.206 20.089 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.518 kT | heat = 0.409 kT | DeltaE = -0.110 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.775 kT | heat = -5.418 kT | DeltaE = -6.193 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.953 kT | heat = -4.592 kT | DeltaE = -5.546 timestep = 4.000 fs | nsteps = 8 | pseudowork = -1.430 kT | heat = 41.114 kT | DeltaE = 39.682 timestep = 4.000 fs | nsteps = 16 | pseudowork = -0.008 kT | heat = 22.199 kT | DeltaE = 22.190 timestep = 4.000 fs | nsteps = 32 | pseudowork = -2.063 kT | heat = -34.576 kT | DeltaE = -36.640 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.345 kT | heat = 10.248 kT | DeltaE = 10.592 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.386 kT | heat = 8.690 kT | DeltaE = 9.075 timestep = 4.000 fs | nsteps = 256 | pseudowork = 1.781 kT | heat = -68.726 kT | DeltaE = -66.946 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.464 kT | heat = -56.345 kT | DeltaE = -51.882 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 16.604 kT | heat = -108.331 kT | DeltaE = -91.731 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 29.577 kT | heat = -76.189 kT | DeltaE = -46.615 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 53.698 kT | heat = -113.772 kT | DeltaE = -60.080 20.083 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.750 kT | heat = 25.882 kT | DeltaE = 26.632 timestep = 5.000 fs | nsteps = 2 | pseudowork = 0.930 kT | heat = 18.298 kT | DeltaE = 19.228 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.319 kT | heat = 22.566 kT | DeltaE = 22.885 timestep = 5.000 fs | nsteps = 8 | pseudowork = -2.540 kT | heat = -24.392 kT | DeltaE = -26.932 timestep = 5.000 fs | nsteps = 16 | pseudowork = -2.883 kT | heat = 16.716 kT | DeltaE = 13.833 timestep = 5.000 fs | nsteps = 32 | pseudowork = 0.557 kT | heat = 37.193 kT | DeltaE = 37.750 timestep = 5.000 fs | nsteps = 64 | pseudowork = -1.029 kT | heat = -7.960 kT | DeltaE = -8.989 timestep = 5.000 fs | nsteps = 128 | pseudowork = -0.199 kT | heat = 7.445 kT | DeltaE = 7.245 timestep = 5.000 fs | nsteps = 256 | pseudowork = 10.749 kT | heat = 13.245 kT | DeltaE = 23.993 timestep = 5.000 fs | nsteps = 512 | pseudowork = 19.258 kT | heat = -70.393 kT | DeltaE = -51.135 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 47.355 kT | heat = -95.890 kT | DeltaE = -48.533 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 103.654 kT | heat = -133.499 kT | DeltaE = -29.847 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 181.492 kT | heat = -210.650 kT | DeltaE = -29.161 20.449 s timestep = 6.000 fs | nsteps = 1 | pseudowork = -2.451 kT | heat = -30.686 kT | DeltaE = -33.137 timestep = 6.000 fs | nsteps = 2 | pseudowork = -3.148 kT | heat = -19.263 kT | DeltaE = -22.412 timestep = 6.000 fs | nsteps = 4 | pseudowork = 1.647 kT | heat = 4.989 kT | DeltaE = 6.635 timestep = 6.000 fs | nsteps = 8 | pseudowork = -2.661 kT | heat = 21.652 kT | DeltaE = 18.990 timestep = 6.000 fs | nsteps = 16 | pseudowork = -2.723 kT | heat = -29.935 kT | DeltaE = -32.659 timestep = 6.000 fs | nsteps = 32 | pseudowork = -0.506 kT | heat = -3.224 kT | DeltaE = -3.730 timestep = 6.000 fs | nsteps = 64 | pseudowork = 11.616 kT | heat = -9.560 kT | DeltaE = 2.057 timestep = 6.000 fs | nsteps = 128 | pseudowork = 10.219 kT | heat = -58.545 kT | DeltaE = -48.326 timestep = 6.000 fs | nsteps = 256 | pseudowork = 36.783 kT | heat = -24.439 kT | DeltaE = 12.344 timestep = 6.000 fs | nsteps = 512 | pseudowork = 56.550 kT | heat = -70.161 kT | DeltaE = -13.610 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 140.131 kT | heat = -165.195 kT | DeltaE = -25.068 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 269.873 kT | heat = -203.265 kT | DeltaE = 66.603 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 499.749 kT | heat = -516.288 kT | DeltaE = -16.548 20.106 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 8.083 kT | heat = 39.453 kT | DeltaE = 47.535 timestep = 7.000 fs | nsteps = 2 | pseudowork = 3.416 kT | heat = 86.272 kT | DeltaE = 89.687 timestep = 7.000 fs | nsteps = 4 | pseudowork = 8.732 kT | heat = 62.595 kT | DeltaE = 71.327 timestep = 7.000 fs | nsteps = 8 | pseudowork = 7.233 kT | heat = 27.101 kT | DeltaE = 34.333 timestep = 7.000 fs | nsteps = 16 | pseudowork = 12.477 kT | heat = 71.691 kT | DeltaE = 84.167 timestep = 7.000 fs | nsteps = 32 | pseudowork = 19.946 kT | heat = -13.230 kT | DeltaE = 6.716 timestep = 7.000 fs | nsteps = 64 | pseudowork = 25.541 kT | heat = 6.270 kT | DeltaE = 31.812 timestep = 7.000 fs | nsteps = 128 | pseudowork = 63.860 kT | heat = -45.884 kT | DeltaE = 17.977 timestep = 7.000 fs | nsteps = 256 | pseudowork = 107.635 kT | heat = -82.625 kT | DeltaE = 25.010 timestep = 7.000 fs | nsteps = 512 | pseudowork = 202.477 kT | heat = -189.866 kT | DeltaE = 12.614 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 398.847 kT | heat = -308.221 kT | DeltaE = 90.630 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 776.519 kT | heat = -810.017 kT | DeltaE = -33.498 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1522.789 kT | heat = -1496.432 kT | DeltaE = 26.358 20.086 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 18.505 kT | heat = 15.043 kT | DeltaE = 33.548 timestep = 8.000 fs | nsteps = 2 | pseudowork = 19.167 kT | heat = 60.097 kT | DeltaE = 79.263 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.041 kT | heat = 61.357 kT | DeltaE = 84.399 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.651 kT | heat = 27.962 kT | DeltaE = 58.613 timestep = 8.000 fs | nsteps = 16 | pseudowork = 34.994 kT | heat = 29.855 kT | DeltaE = 64.850 timestep = 8.000 fs | nsteps = 32 | pseudowork = 51.172 kT | heat = -23.897 kT | DeltaE = 27.275 timestep = 8.000 fs | nsteps = 64 | pseudowork = 87.410 kT | heat = 25.845 kT | DeltaE = 113.255 timestep = 8.000 fs | nsteps = 128 | pseudowork = 160.572 kT | heat = -124.329 kT | DeltaE = 36.243 timestep = 8.000 fs | nsteps = 256 | pseudowork = 269.256 kT | heat = -211.841 kT | DeltaE = 57.414 timestep = 8.000 fs | nsteps = 512 | pseudowork = 549.750 kT | heat = -451.553 kT | DeltaE = 98.197 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1037.406 kT | heat = -955.419 kT | DeltaE = 81.988 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2052.885 kT | heat = -2002.108 kT | DeltaE = 50.781 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4092.068 kT | heat = -4038.034 kT | DeltaE = 54.043 20.435 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 38.295 kT | heat = 23.426 kT | DeltaE = 61.720 timestep = 9.000 fs | nsteps = 2 | pseudowork = 24.641 kT | heat = 50.409 kT | DeltaE = 75.049 timestep = 9.000 fs | nsteps = 4 | pseudowork = 39.500 kT | heat = 121.122 kT | DeltaE = 160.621 timestep = 9.000 fs | nsteps = 8 | pseudowork = 81.622 kT | heat = 110.255 kT | DeltaE = 191.876 timestep = 9.000 fs | nsteps = 16 | pseudowork = 78.501 kT | heat = 32.445 kT | DeltaE = 110.945 timestep = 9.000 fs | nsteps = 32 | pseudowork = 111.471 kT | heat = -64.155 kT | DeltaE = 47.315 timestep = 9.000 fs | nsteps = 64 | pseudowork = 220.834 kT | heat = -124.571 kT | DeltaE = 96.263 timestep = 9.000 fs | nsteps = 128 | pseudowork = 426.817 kT | heat = -394.848 kT | DeltaE = 31.968 timestep = 9.000 fs | nsteps = 256 | pseudowork = 851.513 kT | heat = -708.998 kT | DeltaE = 142.514 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1505.073 kT | heat = -1271.032 kT | DeltaE = 234.043 timestep = 9.000 fs | nsteps = 1024 | pseudowork = 2988.240 kT | heat = -2917.538 kT | DeltaE = 70.702 timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.097 s 242.778 s elapsed this iteration GHMC sample 151 / 1000 | accepted 9880 / 10000 (98.800 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.021 kT | heat = -3.208 kT | DeltaE = -3.228 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.027 kT | heat = -1.820 kT | DeltaE = -1.847 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.014 kT | heat = -4.806 kT | DeltaE = -4.819 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.021 kT | heat = -3.198 kT | DeltaE = -3.176 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.142 kT | heat = -10.673 kT | DeltaE = -10.531 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.110 kT | heat = 5.266 kT | DeltaE = 5.377 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.014 kT | heat = 8.736 kT | DeltaE = 8.722 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.162 kT | heat = 61.513 kT | DeltaE = 61.677 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.935 kT | heat = 52.601 kT | DeltaE = 53.539 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.686 kT | heat = -30.504 kT | DeltaE = -27.816 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 2.693 kT | heat = -50.776 kT | DeltaE = -48.085 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 6.910 kT | heat = 41.444 kT | DeltaE = 48.352 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 18.649 kT | heat = -36.074 kT | DeltaE = -17.427 20.425 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.022 kT | heat = -5.745 kT | DeltaE = -5.766 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.056 kT | heat = -5.710 kT | DeltaE = -5.766 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.092 kT | heat = -15.216 kT | DeltaE = -15.308 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.155 kT | heat = -23.980 kT | DeltaE = -24.134 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.187 kT | heat = -5.898 kT | DeltaE = -6.084 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.139 kT | heat = -6.197 kT | DeltaE = -6.336 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.273 kT | heat = -1.328 kT | DeltaE = -1.601 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.658 kT | heat = 46.712 kT | DeltaE = 46.055 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.853 kT | heat = 41.156 kT | DeltaE = 40.305 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.195 kT | heat = 65.794 kT | DeltaE = 65.598 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.671 kT | heat = 25.665 kT | DeltaE = 26.337 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.542 kT | heat = -67.775 kT | DeltaE = -66.229 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.392 kT | heat = 20.414 kT | DeltaE = 24.808 20.071 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.013 kT | heat = -0.264 kT | DeltaE = -0.277 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.015 kT | heat = -24.412 kT | DeltaE = -24.426 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.091 kT | heat = -34.387 kT | DeltaE = -34.478 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.121 kT | heat = -45.568 kT | DeltaE = -45.689 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.098 kT | heat = -28.641 kT | DeltaE = -28.543 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.644 kT | heat = 3.385 kT | DeltaE = 2.742 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.527 kT | heat = 61.326 kT | DeltaE = 60.799 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.756 kT | heat = 16.996 kT | DeltaE = 16.242 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.259 kT | heat = 30.374 kT | DeltaE = 29.117 timestep = 1.500 fs | nsteps = 512 | pseudowork = -2.631 kT | heat = 27.719 kT | DeltaE = 25.088 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -3.497 kT | heat = 31.245 kT | DeltaE = 27.747 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -2.967 kT | heat = 24.985 kT | DeltaE = 22.013 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.259 kT | heat = -52.610 kT | DeltaE = -55.876 20.059 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.046 kT | heat = -22.995 kT | DeltaE = -23.040 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.155 kT | heat = -25.246 kT | DeltaE = -25.400 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.499 kT | heat = 11.583 kT | DeltaE = 11.085 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.432 kT | heat = -33.582 kT | DeltaE = -34.014 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.489 kT | heat = -10.165 kT | DeltaE = -10.654 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.228 kT | heat = 31.191 kT | DeltaE = 30.963 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.031 kT | heat = -1.678 kT | DeltaE = -1.648 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.605 kT | heat = -25.096 kT | DeltaE = -25.702 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.778 kT | heat = 51.096 kT | DeltaE = 50.316 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.286 kT | heat = 6.402 kT | DeltaE = 6.114 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -4.481 kT | heat = -60.338 kT | DeltaE = -64.822 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.522 kT | heat = 42.294 kT | DeltaE = 40.765 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -2.440 kT | heat = -79.867 kT | DeltaE = -82.318 20.419 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.073 kT | heat = 24.854 kT | DeltaE = 24.781 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.250 kT | heat = 35.274 kT | DeltaE = 35.023 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.046 kT | heat = 46.039 kT | DeltaE = 46.085 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.581 kT | heat = 51.793 kT | DeltaE = 52.375 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.656 kT | heat = 59.858 kT | DeltaE = 60.514 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.062 kT | heat = -15.844 kT | DeltaE = -15.906 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.727 kT | heat = -34.199 kT | DeltaE = -34.926 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.093 kT | heat = 68.885 kT | DeltaE = 68.791 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.720 kT | heat = 35.691 kT | DeltaE = 34.969 timestep = 2.500 fs | nsteps = 512 | pseudowork = -1.688 kT | heat = 30.978 kT | DeltaE = 29.288 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -4.128 kT | heat = 3.210 kT | DeltaE = -0.922 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -5.754 kT | heat = 7.317 kT | DeltaE = 1.564 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -10.323 kT | heat = 28.191 kT | DeltaE = 17.860 20.059 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.048 kT | heat = 40.119 kT | DeltaE = 40.072 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.152 kT | heat = 33.413 kT | DeltaE = 33.565 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.413 kT | heat = 8.219 kT | DeltaE = 8.633 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.032 kT | heat = -15.115 kT | DeltaE = -15.084 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.185 kT | heat = -7.333 kT | DeltaE = -7.147 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.083 kT | heat = -3.985 kT | DeltaE = -4.068 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.617 kT | heat = 45.179 kT | DeltaE = 44.563 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.854 kT | heat = -43.632 kT | DeltaE = -44.485 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.843 kT | heat = -30.875 kT | DeltaE = -30.032 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.346 kT | heat = -22.451 kT | DeltaE = -21.103 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 5.427 kT | heat = 13.983 kT | DeltaE = 19.413 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -1.348 kT | heat = -64.124 kT | DeltaE = -65.469 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 1.533 kT | heat = 42.198 kT | DeltaE = 43.737 20.075 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.207 kT | heat = 22.851 kT | DeltaE = 23.058 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.039 kT | heat = -1.747 kT | DeltaE = -1.707 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.494 kT | heat = 20.376 kT | DeltaE = 18.883 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.469 kT | heat = 23.922 kT | DeltaE = 24.391 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.140 kT | heat = 24.932 kT | DeltaE = 25.073 timestep = 4.000 fs | nsteps = 32 | pseudowork = -1.170 kT | heat = -11.099 kT | DeltaE = -12.269 timestep = 4.000 fs | nsteps = 64 | pseudowork = -0.051 kT | heat = 33.885 kT | DeltaE = 33.834 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.282 kT | heat = 12.218 kT | DeltaE = 15.499 timestep = 4.000 fs | nsteps = 256 | pseudowork = 5.177 kT | heat = 60.501 kT | DeltaE = 65.677 timestep = 4.000 fs | nsteps = 512 | pseudowork = 4.703 kT | heat = -85.808 kT | DeltaE = -81.102 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 7.216 kT | heat = 14.402 kT | DeltaE = 21.620 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 19.500 kT | heat = -15.944 kT | DeltaE = 3.557 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 58.383 kT | heat = -16.485 kT | DeltaE = 41.899 20.419 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -1.236 kT | heat = 3.960 kT | DeltaE = 2.725 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.058 kT | heat = -6.321 kT | DeltaE = -6.378 timestep = 5.000 fs | nsteps = 4 | pseudowork = 2.137 kT | heat = 11.414 kT | DeltaE = 13.551 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.479 kT | heat = 60.089 kT | DeltaE = 62.568 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.255 kT | heat = 24.719 kT | DeltaE = 27.973 timestep = 5.000 fs | nsteps = 32 | pseudowork = 4.064 kT | heat = 65.958 kT | DeltaE = 70.023 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.187 kT | heat = 0.462 kT | DeltaE = 3.649 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.007 kT | heat = 29.786 kT | DeltaE = 37.793 timestep = 5.000 fs | nsteps = 256 | pseudowork = 13.770 kT | heat = 41.966 kT | DeltaE = 55.738 timestep = 5.000 fs | nsteps = 512 | pseudowork = 18.434 kT | heat = 35.966 kT | DeltaE = 54.401 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 33.484 kT | heat = -26.040 kT | DeltaE = 7.445 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 71.351 kT | heat = 47.591 kT | DeltaE = 118.943 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 130.612 kT | heat = 28.291 kT | DeltaE = 158.899 20.089 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 1.291 kT | heat = -2.865 kT | DeltaE = -1.574 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.586 kT | heat = -0.061 kT | DeltaE = 3.526 timestep = 6.000 fs | nsteps = 4 | pseudowork = 2.681 kT | heat = 0.017 kT | DeltaE = 2.698 timestep = 6.000 fs | nsteps = 8 | pseudowork = 1.728 kT | heat = 41.132 kT | DeltaE = 42.861 timestep = 6.000 fs | nsteps = 16 | pseudowork = 7.115 kT | heat = 114.134 kT | DeltaE = 121.250 timestep = 6.000 fs | nsteps = 32 | pseudowork = 9.110 kT | heat = 60.834 kT | DeltaE = 69.945 timestep = 6.000 fs | nsteps = 64 | pseudowork = 15.133 kT | heat = 147.071 kT | DeltaE = 162.205 timestep = 6.000 fs | nsteps = 128 | pseudowork = 23.519 kT | heat = 87.489 kT | DeltaE = 111.008 timestep = 6.000 fs | nsteps = 256 | pseudowork = 34.903 kT | heat = 49.822 kT | DeltaE = 84.725 timestep = 6.000 fs | nsteps = 512 | pseudowork = 53.012 kT | heat = -69.812 kT | DeltaE = -16.800 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 110.150 kT | heat = -55.709 kT | DeltaE = 54.440 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 238.527 kT | heat = -256.366 kT | DeltaE = -17.842 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 485.705 kT | heat = -434.285 kT | DeltaE = 51.416 20.082 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 7.931 kT | heat = 46.409 kT | DeltaE = 54.340 timestep = 7.000 fs | nsteps = 2 | pseudowork = 5.308 kT | heat = 43.262 kT | DeltaE = 48.570 timestep = 7.000 fs | nsteps = 4 | pseudowork = 7.507 kT | heat = 63.541 kT | DeltaE = 71.047 timestep = 7.000 fs | nsteps = 8 | pseudowork = 6.735 kT | heat = 32.891 kT | DeltaE = 39.626 timestep = 7.000 fs | nsteps = 16 | pseudowork = 6.516 kT | heat = 44.289 kT | DeltaE = 50.805 timestep = 7.000 fs | nsteps = 32 | pseudowork = 19.048 kT | heat = 26.494 kT | DeltaE = 45.541 timestep = 7.000 fs | nsteps = 64 | pseudowork = 29.652 kT | heat = 23.519 kT | DeltaE = 53.170 timestep = 7.000 fs | nsteps = 128 | pseudowork = 53.474 kT | heat = 28.280 kT | DeltaE = 81.754 timestep = 7.000 fs | nsteps = 256 | pseudowork = 122.348 kT | heat = -7.205 kT | DeltaE = 115.143 timestep = 7.000 fs | nsteps = 512 | pseudowork = 217.464 kT | heat = -205.174 kT | DeltaE = 12.288 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 416.589 kT | heat = -392.849 kT | DeltaE = 23.738 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 807.306 kT | heat = -746.119 kT | DeltaE = 61.188 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1551.856 kT | heat = -1437.011 kT | DeltaE = 114.838 20.406 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 22.904 kT | heat = 53.164 kT | DeltaE = 76.068 timestep = 8.000 fs | nsteps = 2 | pseudowork = 18.740 kT | heat = 15.815 kT | DeltaE = 34.555 timestep = 8.000 fs | nsteps = 4 | pseudowork = 23.663 kT | heat = 53.369 kT | DeltaE = 77.032 timestep = 8.000 fs | nsteps = 8 | pseudowork = 42.955 kT | heat = 70.339 kT | DeltaE = 113.294 timestep = 8.000 fs | nsteps = 16 | pseudowork = 34.812 kT | heat = 36.733 kT | DeltaE = 71.546 timestep = 8.000 fs | nsteps = 32 | pseudowork = 57.804 kT | heat = 57.852 kT | DeltaE = 115.657 timestep = 8.000 fs | nsteps = 64 | pseudowork = 86.183 kT | heat = 84.882 kT | DeltaE = 171.066 timestep = 8.000 fs | nsteps = 128 | pseudowork = 146.825 kT | heat = -4.182 kT | DeltaE = 142.644 timestep = 8.000 fs | nsteps = 256 | pseudowork = 244.613 kT | heat = -123.763 kT | DeltaE = 120.853 timestep = 8.000 fs | nsteps = 512 | pseudowork = 490.188 kT | heat = -310.184 kT | DeltaE = 180.007 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 932.556 kT | heat = -880.255 kT | DeltaE = 52.307 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1989.074 kT | heat = -1918.078 kT | DeltaE = 71.001 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4021.790 kT | heat = -3937.901 kT | DeltaE = 83.894 20.117 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 40.746 kT | heat = 33.898 kT | DeltaE = 74.644 timestep = 9.000 fs | nsteps = 2 | pseudowork = 34.111 kT | heat = 41.842 kT | DeltaE = 75.953 timestep = 9.000 fs | nsteps = 4 | pseudowork = 50.650 kT | heat = 81.515 kT | DeltaE = 132.165 timestep = 9.000 fs | nsteps = 8 | pseudowork = 47.421 kT | heat = 131.447 kT | DeltaE = 178.869 timestep = 9.000 fs | nsteps = 16 | pseudowork = 70.618 kT | heat = 121.598 kT | DeltaE = 192.216 timestep = 9.000 fs | nsteps = 32 | pseudowork = 125.471 kT | heat = 74.419 kT | DeltaE = 199.891 timestep = 9.000 fs | nsteps = 64 | pseudowork = 203.762 kT | heat = -33.534 kT | DeltaE = 170.228 timestep = 9.000 fs | nsteps = 128 | pseudowork = 411.992 kT | heat = -228.741 kT | DeltaE = 183.252 timestep = 9.000 fs | nsteps = 256 | pseudowork = 804.617 kT | heat = -677.460 kT | DeltaE = 127.156 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1524.727 kT | heat = -1392.716 kT | DeltaE = 132.012 timestep = 9.000 fs | nsteps = 1024 | pseudowork = 3033.501 kT | heat = -2855.612 kT | DeltaE = 177.891 timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.055 s 242.968 s elapsed this iteration GHMC sample 152 / 1000 | accepted 9902 / 10000 (99.020 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.007 kT | heat = -4.442 kT | DeltaE = -4.435 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.008 kT | heat = 7.439 kT | DeltaE = 7.447 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.076 kT | heat = 1.741 kT | DeltaE = 1.817 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.249 kT | heat = 11.902 kT | DeltaE = 12.151 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.385 kT | heat = 40.434 kT | DeltaE = 40.818 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.892 kT | heat = 3.156 kT | DeltaE = 4.048 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.552 kT | heat = 38.343 kT | DeltaE = 39.894 timestep = 0.500 fs | nsteps = 128 | pseudowork = 2.483 kT | heat = -0.828 kT | DeltaE = 1.654 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.459 kT | heat = 4.196 kT | DeltaE = 6.655 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.449 kT | heat = -34.937 kT | DeltaE = -31.487 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 10.326 kT | heat = -8.010 kT | DeltaE = 2.319 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 8.998 kT | heat = -1.380 kT | DeltaE = 7.623 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 19.968 kT | heat = -57.507 kT | DeltaE = -37.533 20.459 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.013 kT | heat = -0.236 kT | DeltaE = -0.223 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.055 kT | heat = -14.673 kT | DeltaE = -14.618 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.133 kT | heat = -6.797 kT | DeltaE = -6.664 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.190 kT | heat = -6.546 kT | DeltaE = -6.357 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.248 kT | heat = -29.593 kT | DeltaE = -29.345 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.624 kT | heat = 5.836 kT | DeltaE = 6.460 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.288 kT | heat = -62.238 kT | DeltaE = -61.950 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.677 kT | heat = -44.824 kT | DeltaE = -44.148 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.434 kT | heat = -89.187 kT | DeltaE = -89.622 timestep = 1.000 fs | nsteps = 512 | pseudowork = -1.138 kT | heat = -76.220 kT | DeltaE = -77.358 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.846 kT | heat = -84.988 kT | DeltaE = -84.142 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 4.981 kT | heat = -60.005 kT | DeltaE = -55.023 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.123 kT | heat = 0.017 kT | DeltaE = 5.144 20.103 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.019 kT | heat = -11.628 kT | DeltaE = -11.609 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.064 kT | heat = 2.030 kT | DeltaE = 2.094 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.015 kT | heat = 6.525 kT | DeltaE = 6.540 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.221 kT | heat = -24.356 kT | DeltaE = -24.135 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.248 kT | heat = -10.847 kT | DeltaE = -10.600 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.545 kT | heat = -0.738 kT | DeltaE = -0.194 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.496 kT | heat = -19.336 kT | DeltaE = -18.840 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.872 kT | heat = 11.679 kT | DeltaE = 12.550 timestep = 1.500 fs | nsteps = 256 | pseudowork = 0.328 kT | heat = 5.836 kT | DeltaE = 6.164 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.950 kT | heat = -38.064 kT | DeltaE = -39.013 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.028 kT | heat = -7.827 kT | DeltaE = -8.852 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 0.080 kT | heat = -54.471 kT | DeltaE = -54.388 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.089 kT | heat = -65.837 kT | DeltaE = -68.926 20.109 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.079 kT | heat = 26.859 kT | DeltaE = 26.938 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.010 kT | heat = 15.079 kT | DeltaE = 15.089 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.042 kT | heat = 10.177 kT | DeltaE = 10.135 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.006 kT | heat = -7.840 kT | DeltaE = -7.845 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.369 kT | heat = -52.274 kT | DeltaE = -52.643 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.428 kT | heat = -42.586 kT | DeltaE = -43.013 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.100 kT | heat = -7.529 kT | DeltaE = -7.628 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.639 kT | heat = -26.916 kT | DeltaE = -26.277 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.373 kT | heat = -39.247 kT | DeltaE = -38.874 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.826 kT | heat = -59.223 kT | DeltaE = -60.047 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.044 kT | heat = -54.743 kT | DeltaE = -55.786 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -2.267 kT | heat = -22.981 kT | DeltaE = -25.248 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -1.894 kT | heat = -9.886 kT | DeltaE = -11.779 20.464 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.047 kT | heat = 45.873 kT | DeltaE = 45.920 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.122 kT | heat = 20.593 kT | DeltaE = 20.716 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.247 kT | heat = 14.281 kT | DeltaE = 14.527 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.804 kT | heat = 39.857 kT | DeltaE = 40.661 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.795 kT | heat = -51.378 kT | DeltaE = -50.584 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.603 kT | heat = -68.979 kT | DeltaE = -68.376 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.199 kT | heat = -4.315 kT | DeltaE = -4.514 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.689 kT | heat = -31.029 kT | DeltaE = -31.718 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.670 kT | heat = -42.149 kT | DeltaE = -42.817 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.073 kT | heat = 51.893 kT | DeltaE = 51.821 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -2.047 kT | heat = -56.231 kT | DeltaE = -58.277 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -4.155 kT | heat = -9.924 kT | DeltaE = -14.078 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -3.192 kT | heat = -63.865 kT | DeltaE = -67.062 20.100 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.172 kT | heat = -25.346 kT | DeltaE = -25.174 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.243 kT | heat = -17.304 kT | DeltaE = -17.060 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.323 kT | heat = -13.231 kT | DeltaE = -12.909 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.137 kT | heat = -6.826 kT | DeltaE = -6.963 timestep = 3.000 fs | nsteps = 16 | pseudowork = -1.391 kT | heat = -38.331 kT | DeltaE = -39.721 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.397 kT | heat = 29.134 kT | DeltaE = 28.738 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.326 kT | heat = -24.523 kT | DeltaE = -24.197 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.572 kT | heat = -43.477 kT | DeltaE = -42.905 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.095 kT | heat = 20.443 kT | DeltaE = 20.347 timestep = 3.000 fs | nsteps = 512 | pseudowork = 0.954 kT | heat = -7.447 kT | DeltaE = -6.495 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.474 kT | heat = 15.131 kT | DeltaE = 14.655 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -2.352 kT | heat = 47.268 kT | DeltaE = 44.915 timestep = 3.000 fs | nsteps = 4096 | pseudowork = -6.429 kT | heat = -55.620 kT | DeltaE = -62.049 20.102 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.149 kT | heat = 19.065 kT | DeltaE = 19.214 timestep = 4.000 fs | nsteps = 2 | pseudowork = -0.200 kT | heat = 16.190 kT | DeltaE = 15.990 timestep = 4.000 fs | nsteps = 4 | pseudowork = 1.324 kT | heat = 49.280 kT | DeltaE = 50.604 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.265 kT | heat = 31.639 kT | DeltaE = 32.905 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.593 kT | heat = 26.059 kT | DeltaE = 28.652 timestep = 4.000 fs | nsteps = 32 | pseudowork = 2.218 kT | heat = -14.941 kT | DeltaE = -12.723 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.807 kT | heat = 76.692 kT | DeltaE = 79.499 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.968 kT | heat = -5.649 kT | DeltaE = -1.682 timestep = 4.000 fs | nsteps = 256 | pseudowork = 8.788 kT | heat = -20.902 kT | DeltaE = -12.113 timestep = 4.000 fs | nsteps = 512 | pseudowork = 14.083 kT | heat = 14.149 kT | DeltaE = 28.230 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 17.127 kT | heat = -83.173 kT | DeltaE = -66.045 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 36.187 kT | heat = -21.362 kT | DeltaE = 14.820 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 64.887 kT | heat = -124.805 kT | DeltaE = -59.921 20.466 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.099 kT | heat = -1.482 kT | DeltaE = -1.383 timestep = 5.000 fs | nsteps = 2 | pseudowork = 1.078 kT | heat = -16.052 kT | DeltaE = -14.975 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.244 kT | heat = 16.243 kT | DeltaE = 17.487 timestep = 5.000 fs | nsteps = 8 | pseudowork = 5.351 kT | heat = 37.053 kT | DeltaE = 42.403 timestep = 5.000 fs | nsteps = 16 | pseudowork = 1.590 kT | heat = 20.015 kT | DeltaE = 21.605 timestep = 5.000 fs | nsteps = 32 | pseudowork = 1.398 kT | heat = -39.526 kT | DeltaE = -38.127 timestep = 5.000 fs | nsteps = 64 | pseudowork = -0.364 kT | heat = -19.988 kT | DeltaE = -20.351 timestep = 5.000 fs | nsteps = 128 | pseudowork = 5.763 kT | heat = -75.064 kT | DeltaE = -69.300 timestep = 5.000 fs | nsteps = 256 | pseudowork = 7.290 kT | heat = -80.531 kT | DeltaE = -73.239 timestep = 5.000 fs | nsteps = 512 | pseudowork = 13.084 kT | heat = -120.411 kT | DeltaE = -107.324 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 29.271 kT | heat = -32.089 kT | DeltaE = -2.816 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 94.734 kT | heat = -183.819 kT | DeltaE = -89.079 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 160.606 kT | heat = -182.704 kT | DeltaE = -22.097 20.114 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 3.886 kT | heat = 16.682 kT | DeltaE = 20.567 timestep = 6.000 fs | nsteps = 2 | pseudowork = 3.874 kT | heat = 35.049 kT | DeltaE = 38.923 timestep = 6.000 fs | nsteps = 4 | pseudowork = 3.306 kT | heat = 65.368 kT | DeltaE = 68.674 timestep = 6.000 fs | nsteps = 8 | pseudowork = 5.344 kT | heat = 60.684 kT | DeltaE = 66.028 timestep = 6.000 fs | nsteps = 16 | pseudowork = 3.144 kT | heat = 55.926 kT | DeltaE = 59.069 timestep = 6.000 fs | nsteps = 32 | pseudowork = 5.499 kT | heat = -31.248 kT | DeltaE = -25.751 timestep = 6.000 fs | nsteps = 64 | pseudowork = 13.445 kT | heat = 4.035 kT | DeltaE = 17.479 timestep = 6.000 fs | nsteps = 128 | pseudowork = 19.864 kT | heat = 16.871 kT | DeltaE = 36.734 timestep = 6.000 fs | nsteps = 256 | pseudowork = 30.347 kT | heat = -12.739 kT | DeltaE = 17.607 timestep = 6.000 fs | nsteps = 512 | pseudowork = 54.795 kT | heat = -98.202 kT | DeltaE = -43.409 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 101.412 kT | heat = -98.751 kT | DeltaE = 2.656 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 229.924 kT | heat = -205.116 kT | DeltaE = 24.800 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 522.748 kT | heat = -523.527 kT | DeltaE = -0.788 20.106 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 3.768 kT | heat = -37.191 kT | DeltaE = -33.423 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.430 kT | heat = 17.267 kT | DeltaE = 25.697 timestep = 7.000 fs | nsteps = 4 | pseudowork = 11.263 kT | heat = 76.929 kT | DeltaE = 88.191 timestep = 7.000 fs | nsteps = 8 | pseudowork = 9.436 kT | heat = 60.026 kT | DeltaE = 69.462 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.484 kT | heat = 66.923 kT | DeltaE = 82.407 timestep = 7.000 fs | nsteps = 32 | pseudowork = 15.082 kT | heat = 7.206 kT | DeltaE = 22.288 timestep = 7.000 fs | nsteps = 64 | pseudowork = 26.831 kT | heat = 5.515 kT | DeltaE = 32.346 timestep = 7.000 fs | nsteps = 128 | pseudowork = 53.595 kT | heat = 65.360 kT | DeltaE = 118.956 timestep = 7.000 fs | nsteps = 256 | pseudowork = 98.720 kT | heat = -62.279 kT | DeltaE = 36.440 timestep = 7.000 fs | nsteps = 512 | pseudowork = 202.929 kT | heat = -174.398 kT | DeltaE = 28.531 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 356.106 kT | heat = -343.433 kT | DeltaE = 12.672 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 714.900 kT | heat = -682.461 kT | DeltaE = 32.440 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1443.166 kT | heat = -1372.033 kT | DeltaE = 71.123 20.482 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 11.466 kT | heat = 45.576 kT | DeltaE = 57.042 timestep = 8.000 fs | nsteps = 2 | pseudowork = 21.774 kT | heat = 61.957 kT | DeltaE = 83.731 timestep = 8.000 fs | nsteps = 4 | pseudowork = 22.272 kT | heat = 65.483 kT | DeltaE = 87.754 timestep = 8.000 fs | nsteps = 8 | pseudowork = 28.341 kT | heat = 46.937 kT | DeltaE = 75.278 timestep = 8.000 fs | nsteps = 16 | pseudowork = 39.949 kT | heat = -29.854 kT | DeltaE = 10.094 timestep = 8.000 fs | nsteps = 32 | pseudowork = 51.988 kT | heat = 52.748 kT | DeltaE = 104.736 timestep = 8.000 fs | nsteps = 64 | pseudowork = 104.142 kT | heat = 0.483 kT | DeltaE = 104.625 timestep = 8.000 fs | nsteps = 128 | pseudowork = 184.789 kT | heat = -62.720 kT | DeltaE = 122.068 timestep = 8.000 fs | nsteps = 256 | pseudowork = 293.282 kT | heat = -240.263 kT | DeltaE = 53.020 timestep = 8.000 fs | nsteps = 512 | pseudowork = 553.122 kT | heat = -407.410 kT | DeltaE = 145.715 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1061.175 kT | heat = -976.314 kT | DeltaE = 84.864 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2107.521 kT | heat = -1966.821 kT | DeltaE = 140.705 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4198.209 kT | heat = -4096.686 kT | DeltaE = 101.519 20.113 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 38.879 kT | heat = -0.494 kT | DeltaE = 38.385 timestep = 9.000 fs | nsteps = 2 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 8 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 16 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 32 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.009 s 243.323 s elapsed this iteration GHMC sample 153 / 1000 | accepted 9892 / 10000 (98.920 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.005 kT | heat = 13.048 kT | DeltaE = 13.044 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.018 kT | heat = 1.348 kT | DeltaE = 1.331 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.047 kT | heat = 13.454 kT | DeltaE = 13.407 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.054 kT | heat = 3.336 kT | DeltaE = 3.281 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.022 kT | heat = -4.603 kT | DeltaE = -4.581 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.216 kT | heat = 8.674 kT | DeltaE = 8.890 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.265 kT | heat = 39.465 kT | DeltaE = 39.729 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.218 kT | heat = -19.865 kT | DeltaE = -18.648 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.382 kT | heat = -10.549 kT | DeltaE = -8.169 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.526 kT | heat = 10.933 kT | DeltaE = 14.458 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 6.728 kT | heat = -1.477 kT | DeltaE = 5.247 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 17.896 kT | heat = -24.430 kT | DeltaE = -6.534 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 27.458 kT | heat = 10.256 kT | DeltaE = 37.715 20.093 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.021 kT | heat = -35.830 kT | DeltaE = -35.851 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.054 kT | heat = -44.404 kT | DeltaE = -44.458 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.051 kT | heat = -25.302 kT | DeltaE = -25.354 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.047 kT | heat = -22.443 kT | DeltaE = -22.490 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.206 kT | heat = -29.802 kT | DeltaE = -29.596 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.111 kT | heat = -14.069 kT | DeltaE = -14.181 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.204 kT | heat = 7.926 kT | DeltaE = 8.130 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.093 kT | heat = 30.352 kT | DeltaE = 30.260 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.440 kT | heat = 31.855 kT | DeltaE = 32.295 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.103 kT | heat = 84.308 kT | DeltaE = 84.205 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.032 kT | heat = -5.569 kT | DeltaE = -4.535 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.158 kT | heat = 7.004 kT | DeltaE = 8.159 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 3.399 kT | heat = 8.209 kT | DeltaE = 11.597 20.131 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.115 kT | heat = 5.526 kT | DeltaE = 5.411 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.141 kT | heat = -13.693 kT | DeltaE = -13.833 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.187 kT | heat = -8.773 kT | DeltaE = -8.959 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.386 kT | heat = 14.636 kT | DeltaE = 14.251 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.114 kT | heat = 11.744 kT | DeltaE = 11.629 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.722 kT | heat = -34.704 kT | DeltaE = -35.427 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.449 kT | heat = -3.197 kT | DeltaE = -3.646 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.874 kT | heat = -35.874 kT | DeltaE = -36.746 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.666 kT | heat = -0.962 kT | DeltaE = -1.624 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.636 kT | heat = 51.271 kT | DeltaE = 50.637 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.046 kT | heat = 21.286 kT | DeltaE = 21.240 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.433 kT | heat = -24.324 kT | DeltaE = -25.767 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.622 kT | heat = 60.635 kT | DeltaE = 60.003 20.129 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.186 kT | heat = 4.384 kT | DeltaE = 4.198 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.323 kT | heat = 1.051 kT | DeltaE = 0.728 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.371 kT | heat = 1.734 kT | DeltaE = 1.363 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.165 kT | heat = -0.453 kT | DeltaE = -0.287 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.247 kT | heat = 13.488 kT | DeltaE = 13.242 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.157 kT | heat = -21.767 kT | DeltaE = -21.610 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.362 kT | heat = 7.604 kT | DeltaE = 7.242 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.816 kT | heat = 24.927 kT | DeltaE = 25.747 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.069 kT | heat = 67.726 kT | DeltaE = 67.797 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.662 kT | heat = 127.276 kT | DeltaE = 126.617 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -2.568 kT | heat = 16.950 kT | DeltaE = 14.386 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -3.884 kT | heat = 44.801 kT | DeltaE = 40.915 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -7.200 kT | heat = -0.677 kT | DeltaE = -7.877 20.127 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.411 kT | heat = -6.352 kT | DeltaE = -6.763 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.565 kT | heat = -8.723 kT | DeltaE = -9.287 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.561 kT | heat = 18.853 kT | DeltaE = 18.292 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.479 kT | heat = 5.337 kT | DeltaE = 5.816 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.071 kT | heat = 1.227 kT | DeltaE = 1.156 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.307 kT | heat = -8.860 kT | DeltaE = -8.553 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.131 kT | heat = 36.811 kT | DeltaE = 36.942 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.269 kT | heat = 35.773 kT | DeltaE = 36.043 timestep = 2.500 fs | nsteps = 256 | pseudowork = -1.028 kT | heat = 15.023 kT | DeltaE = 13.995 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.277 kT | heat = 21.357 kT | DeltaE = 21.633 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 0.735 kT | heat = 93.249 kT | DeltaE = 93.979 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.684 kT | heat = 13.394 kT | DeltaE = 12.705 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.547 kT | heat = 55.645 kT | DeltaE = 55.091 20.123 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.577 kT | heat = 0.486 kT | DeltaE = -0.091 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.572 kT | heat = 14.158 kT | DeltaE = 13.586 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.712 kT | heat = 14.764 kT | DeltaE = 15.476 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.718 kT | heat = -19.821 kT | DeltaE = -20.538 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.307 kT | heat = 7.958 kT | DeltaE = 8.265 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.663 kT | heat = 68.313 kT | DeltaE = 68.976 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.767 kT | heat = 99.052 kT | DeltaE = 100.818 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.533 kT | heat = 53.192 kT | DeltaE = 55.724 timestep = 3.000 fs | nsteps = 256 | pseudowork = 2.396 kT | heat = 23.929 kT | DeltaE = 26.324 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.037 kT | heat = 94.123 kT | DeltaE = 97.158 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 1.907 kT | heat = -13.745 kT | DeltaE = -11.838 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -0.311 kT | heat = -63.633 kT | DeltaE = -63.942 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 13.323 kT | heat = 60.261 kT | DeltaE = 73.589 20.392 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.975 kT | heat = -25.524 kT | DeltaE = -26.499 timestep = 4.000 fs | nsteps = 2 | pseudowork = -1.299 kT | heat = -13.666 kT | DeltaE = -14.965 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.993 kT | heat = -13.589 kT | DeltaE = -15.581 timestep = 4.000 fs | nsteps = 8 | pseudowork = -1.189 kT | heat = 4.795 kT | DeltaE = 3.606 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.057 kT | heat = 40.169 kT | DeltaE = 40.227 timestep = 4.000 fs | nsteps = 32 | pseudowork = 0.751 kT | heat = 75.952 kT | DeltaE = 76.704 timestep = 4.000 fs | nsteps = 64 | pseudowork = 0.125 kT | heat = -14.687 kT | DeltaE = -14.561 timestep = 4.000 fs | nsteps = 128 | pseudowork = 5.046 kT | heat = 62.052 kT | DeltaE = 67.098 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.871 kT | heat = 28.653 kT | DeltaE = 33.525 timestep = 4.000 fs | nsteps = 512 | pseudowork = 3.816 kT | heat = 79.392 kT | DeltaE = 83.211 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 4.393 kT | heat = 62.745 kT | DeltaE = 67.140 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 16.349 kT | heat = 119.012 kT | DeltaE = 135.363 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 31.681 kT | heat = 17.795 kT | DeltaE = 49.478 20.116 s timestep = 5.000 fs | nsteps = 1 | pseudowork = -3.234 kT | heat = -21.409 kT | DeltaE = -24.643 timestep = 5.000 fs | nsteps = 2 | pseudowork = -0.726 kT | heat = -39.066 kT | DeltaE = -39.791 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.238 kT | heat = 9.522 kT | DeltaE = 9.760 timestep = 5.000 fs | nsteps = 8 | pseudowork = 2.730 kT | heat = 86.243 kT | DeltaE = 88.972 timestep = 5.000 fs | nsteps = 16 | pseudowork = 2.995 kT | heat = 37.037 kT | DeltaE = 40.032 timestep = 5.000 fs | nsteps = 32 | pseudowork = 1.815 kT | heat = 29.187 kT | DeltaE = 31.001 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.734 kT | heat = 48.657 kT | DeltaE = 53.391 timestep = 5.000 fs | nsteps = 128 | pseudowork = 4.531 kT | heat = -30.023 kT | DeltaE = -25.492 timestep = 5.000 fs | nsteps = 256 | pseudowork = 14.320 kT | heat = 77.373 kT | DeltaE = 91.692 timestep = 5.000 fs | nsteps = 512 | pseudowork = 23.618 kT | heat = 23.318 kT | DeltaE = 46.936 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 41.531 kT | heat = 67.822 kT | DeltaE = 109.353 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 79.339 kT | heat = 58.071 kT | DeltaE = 137.409 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 156.669 kT | heat = -70.617 kT | DeltaE = 86.051 20.110 s timestep = 6.000 fs | nsteps = 1 | pseudowork = -3.028 kT | heat = 33.865 kT | DeltaE = 30.838 timestep = 6.000 fs | nsteps = 2 | pseudowork = 1.385 kT | heat = 22.088 kT | DeltaE = 23.473 timestep = 6.000 fs | nsteps = 4 | pseudowork = -2.388 kT | heat = 12.765 kT | DeltaE = 10.377 timestep = 6.000 fs | nsteps = 8 | pseudowork = 0.837 kT | heat = 118.582 kT | DeltaE = 119.419 timestep = 6.000 fs | nsteps = 16 | pseudowork = 4.719 kT | heat = 68.201 kT | DeltaE = 72.919 timestep = 6.000 fs | nsteps = 32 | pseudowork = 4.723 kT | heat = 49.419 kT | DeltaE = 54.142 timestep = 6.000 fs | nsteps = 64 | pseudowork = 14.628 kT | heat = 132.437 kT | DeltaE = 147.066 timestep = 6.000 fs | nsteps = 128 | pseudowork = 15.368 kT | heat = 145.033 kT | DeltaE = 160.402 timestep = 6.000 fs | nsteps = 256 | pseudowork = 28.429 kT | heat = 84.146 kT | DeltaE = 112.576 timestep = 6.000 fs | nsteps = 512 | pseudowork = 56.820 kT | heat = -37.589 kT | DeltaE = 19.235 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 132.969 kT | heat = 49.962 kT | DeltaE = 182.937 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 254.984 kT | heat = -149.860 kT | DeltaE = 105.129 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 536.352 kT | heat = -397.903 kT | DeltaE = 138.454 20.375 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 5.836 kT | heat = 4.406 kT | DeltaE = 10.242 timestep = 7.000 fs | nsteps = 2 | pseudowork = 6.976 kT | heat = 7.352 kT | DeltaE = 14.328 timestep = 7.000 fs | nsteps = 4 | pseudowork = 6.811 kT | heat = 5.150 kT | DeltaE = 11.961 timestep = 7.000 fs | nsteps = 8 | pseudowork = 13.910 kT | heat = 64.809 kT | DeltaE = 78.720 timestep = 7.000 fs | nsteps = 16 | pseudowork = 15.971 kT | heat = 58.903 kT | DeltaE = 74.874 timestep = 7.000 fs | nsteps = 32 | pseudowork = 21.510 kT | heat = 37.804 kT | DeltaE = 59.314 timestep = 7.000 fs | nsteps = 64 | pseudowork = 34.550 kT | heat = 106.801 kT | DeltaE = 141.350 timestep = 7.000 fs | nsteps = 128 | pseudowork = 29.466 kT | heat = 1.985 kT | DeltaE = 31.450 timestep = 7.000 fs | nsteps = 256 | pseudowork = 84.096 kT | heat = 23.420 kT | DeltaE = 107.517 timestep = 7.000 fs | nsteps = 512 | pseudowork = 174.789 kT | heat = -75.695 kT | DeltaE = 99.098 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 342.039 kT | heat = -149.525 kT | DeltaE = 192.516 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 739.342 kT | heat = -557.726 kT | DeltaE = 181.619 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1459.551 kT | heat = -1333.045 kT | DeltaE = 126.510 20.109 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 15.753 kT | heat = 33.830 kT | DeltaE = 49.583 timestep = 8.000 fs | nsteps = 2 | pseudowork = 25.338 kT | heat = 68.013 kT | DeltaE = 93.352 timestep = 8.000 fs | nsteps = 4 | pseudowork = 24.500 kT | heat = 80.096 kT | DeltaE = 104.596 timestep = 8.000 fs | nsteps = 8 | pseudowork = 28.532 kT | heat = 64.924 kT | DeltaE = 93.456 timestep = 8.000 fs | nsteps = 16 | pseudowork = 58.340 kT | heat = 85.973 kT | DeltaE = 144.314 timestep = 8.000 fs | nsteps = 32 | pseudowork = 67.218 kT | heat = 22.841 kT | DeltaE = 90.059 timestep = 8.000 fs | nsteps = 64 | pseudowork = 104.931 kT | heat = 29.345 kT | DeltaE = 134.277 timestep = 8.000 fs | nsteps = 128 | pseudowork = 185.932 kT | heat = -41.981 kT | DeltaE = 143.952 timestep = 8.000 fs | nsteps = 256 | pseudowork = 300.946 kT | heat = -133.009 kT | DeltaE = 167.937 timestep = 8.000 fs | nsteps = 512 | pseudowork = 538.609 kT | heat = -469.472 kT | DeltaE = 69.135 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1034.684 kT | heat = -824.722 kT | DeltaE = 209.959 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2019.912 kT | heat = -1851.004 kT | DeltaE = 168.904 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4077.440 kT | heat = -3926.991 kT | DeltaE = 150.440 20.097 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 24.279 kT | heat = 20.997 kT | DeltaE = 45.277 timestep = 9.000 fs | nsteps = 2 | pseudowork = 51.346 kT | heat = 65.210 kT | DeltaE = 116.556 timestep = 9.000 fs | nsteps = 4 | pseudowork = 46.089 kT | heat = 92.105 kT | DeltaE = 138.194 timestep = 9.000 fs | nsteps = 8 | pseudowork = 77.263 kT | heat = 169.560 kT | DeltaE = 246.822 timestep = 9.000 fs | nsteps = 16 | pseudowork = 97.463 kT | heat = 151.323 kT | DeltaE = 248.786 timestep = 9.000 fs | nsteps = 32 | pseudowork = 161.311 kT | heat = 72.373 kT | DeltaE = 233.684 timestep = 9.000 fs | nsteps = 64 | pseudowork = 258.217 kT | heat = -46.559 kT | DeltaE = 211.659 timestep = 9.000 fs | nsteps = 128 | pseudowork = 424.262 kT | heat = -171.446 kT | DeltaE = 252.816 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.394 s 242.438 s elapsed this iteration GHMC sample 154 / 1000 | accepted 9882 / 10000 (98.820 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.027 kT | heat = 20.772 kT | DeltaE = 20.799 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.058 kT | heat = 25.079 kT | DeltaE = 25.138 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.135 kT | heat = 16.794 kT | DeltaE = 16.928 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.169 kT | heat = -9.855 kT | DeltaE = -9.686 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.198 kT | heat = -27.413 kT | DeltaE = -27.214 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.200 kT | heat = 3.944 kT | DeltaE = 4.144 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.318 kT | heat = 22.568 kT | DeltaE = 22.250 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.905 kT | heat = -0.109 kT | DeltaE = 0.796 timestep = 0.500 fs | nsteps = 256 | pseudowork = 2.635 kT | heat = 61.590 kT | DeltaE = 64.228 timestep = 0.500 fs | nsteps = 512 | pseudowork = 6.358 kT | heat = 107.247 kT | DeltaE = 113.607 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 11.627 kT | heat = 66.760 kT | DeltaE = 78.392 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 18.299 kT | heat = 13.383 kT | DeltaE = 31.691 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 26.528 kT | heat = 33.076 kT | DeltaE = 59.611 20.213 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.011 kT | heat = -4.008 kT | DeltaE = -3.996 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.041 kT | heat = 5.826 kT | DeltaE = 5.867 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.042 kT | heat = 9.561 kT | DeltaE = 9.603 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.144 kT | heat = 24.390 kT | DeltaE = 24.534 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.247 kT | heat = 58.493 kT | DeltaE = 58.740 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.036 kT | heat = 18.354 kT | DeltaE = 18.318 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.266 kT | heat = 71.965 kT | DeltaE = 71.700 timestep = 1.000 fs | nsteps = 128 | pseudowork = -0.294 kT | heat = 49.123 kT | DeltaE = 48.832 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.596 kT | heat = 99.635 kT | DeltaE = 99.043 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.186 kT | heat = 27.382 kT | DeltaE = 27.572 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.983 kT | heat = 16.321 kT | DeltaE = 17.309 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 5.733 kT | heat = 147.938 kT | DeltaE = 153.672 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 9.455 kT | heat = 79.064 kT | DeltaE = 88.516 20.056 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.031 kT | heat = 2.609 kT | DeltaE = 2.640 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.034 kT | heat = 8.582 kT | DeltaE = 8.617 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.028 kT | heat = -0.444 kT | DeltaE = -0.417 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.172 kT | heat = 54.736 kT | DeltaE = 54.908 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.293 kT | heat = -5.821 kT | DeltaE = -5.528 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.438 kT | heat = 9.847 kT | DeltaE = 10.284 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.912 kT | heat = 44.850 kT | DeltaE = 45.763 timestep = 1.500 fs | nsteps = 128 | pseudowork = 1.137 kT | heat = 83.912 kT | DeltaE = 85.049 timestep = 1.500 fs | nsteps = 256 | pseudowork = 2.211 kT | heat = 163.826 kT | DeltaE = 166.037 timestep = 1.500 fs | nsteps = 512 | pseudowork = 2.199 kT | heat = 188.491 kT | DeltaE = 190.689 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 3.737 kT | heat = 114.549 kT | DeltaE = 118.286 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 2.469 kT | heat = 82.545 kT | DeltaE = 85.013 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.556 kT | heat = 37.041 kT | DeltaE = 36.484 20.489 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.047 kT | heat = 12.461 kT | DeltaE = 12.508 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.131 kT | heat = -2.119 kT | DeltaE = -1.987 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.277 kT | heat = 15.094 kT | DeltaE = 15.371 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.371 kT | heat = 20.644 kT | DeltaE = 21.015 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.345 kT | heat = 7.587 kT | DeltaE = 7.932 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.158 kT | heat = 12.715 kT | DeltaE = 12.557 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.501 kT | heat = 19.224 kT | DeltaE = 19.726 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.120 kT | heat = 63.534 kT | DeltaE = 63.655 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.367 kT | heat = 114.465 kT | DeltaE = 114.834 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.700 kT | heat = 49.431 kT | DeltaE = 48.735 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.973 kT | heat = 42.228 kT | DeltaE = 41.260 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -5.178 kT | heat = 85.418 kT | DeltaE = 80.249 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.333 kT | heat = 119.292 kT | DeltaE = 114.967 20.100 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.186 kT | heat = 6.523 kT | DeltaE = 6.709 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.451 kT | heat = 6.323 kT | DeltaE = 6.774 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.374 kT | heat = 14.862 kT | DeltaE = 15.236 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.658 kT | heat = 26.327 kT | DeltaE = 26.986 timestep = 2.500 fs | nsteps = 16 | pseudowork = 1.124 kT | heat = 52.127 kT | DeltaE = 53.251 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.881 kT | heat = 46.873 kT | DeltaE = 47.755 timestep = 2.500 fs | nsteps = 64 | pseudowork = -1.404 kT | heat = 52.150 kT | DeltaE = 50.746 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.780 kT | heat = 81.529 kT | DeltaE = 80.749 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.154 kT | heat = 130.094 kT | DeltaE = 129.940 timestep = 2.500 fs | nsteps = 512 | pseudowork = 0.152 kT | heat = 17.828 kT | DeltaE = 17.980 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 4.927 kT | heat = 54.366 kT | DeltaE = 59.292 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 1.792 kT | heat = 92.332 kT | DeltaE = 94.126 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.850 kT | heat = 57.718 kT | DeltaE = 56.862 20.062 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.074 kT | heat = 1.143 kT | DeltaE = 1.217 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.242 kT | heat = 15.719 kT | DeltaE = 15.962 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.353 kT | heat = 54.506 kT | DeltaE = 54.153 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.401 kT | heat = 11.848 kT | DeltaE = 11.448 timestep = 3.000 fs | nsteps = 16 | pseudowork = -0.373 kT | heat = 10.134 kT | DeltaE = 9.761 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.247 kT | heat = 101.125 kT | DeltaE = 101.372 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.290 kT | heat = 134.431 kT | DeltaE = 135.720 timestep = 3.000 fs | nsteps = 128 | pseudowork = 2.182 kT | heat = 136.180 kT | DeltaE = 138.361 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.730 kT | heat = 97.093 kT | DeltaE = 100.821 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.430 kT | heat = 78.809 kT | DeltaE = 81.235 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.202 kT | heat = 87.599 kT | DeltaE = 87.394 timestep = 3.000 fs | nsteps = 2048 | pseudowork = -0.780 kT | heat = 31.910 kT | DeltaE = 31.126 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 0.620 kT | heat = -6.211 kT | DeltaE = -5.602 20.411 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.251 kT | heat = 14.465 kT | DeltaE = 14.716 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.784 kT | heat = 73.034 kT | DeltaE = 73.818 timestep = 4.000 fs | nsteps = 4 | pseudowork = -0.060 kT | heat = 57.784 kT | DeltaE = 57.725 timestep = 4.000 fs | nsteps = 8 | pseudowork = -0.342 kT | heat = 25.430 kT | DeltaE = 25.088 timestep = 4.000 fs | nsteps = 16 | pseudowork = 3.554 kT | heat = 127.168 kT | DeltaE = 130.721 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.885 kT | heat = 114.299 kT | DeltaE = 118.184 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.068 kT | heat = 72.690 kT | DeltaE = 76.757 timestep = 4.000 fs | nsteps = 128 | pseudowork = 3.186 kT | heat = 65.676 kT | DeltaE = 68.862 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.103 kT | heat = 31.719 kT | DeltaE = 35.823 timestep = 4.000 fs | nsteps = 512 | pseudowork = 12.031 kT | heat = 67.521 kT | DeltaE = 79.555 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 15.930 kT | heat = 44.002 kT | DeltaE = 59.931 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 28.028 kT | heat = -3.677 kT | DeltaE = 24.345 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 50.722 kT | heat = 15.181 kT | DeltaE = 65.899 20.139 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.148 kT | heat = 3.143 kT | DeltaE = 4.291 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.276 kT | heat = 19.038 kT | DeltaE = 21.314 timestep = 5.000 fs | nsteps = 4 | pseudowork = -0.056 kT | heat = -5.908 kT | DeltaE = -5.964 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.256 kT | heat = 50.756 kT | DeltaE = 51.011 timestep = 5.000 fs | nsteps = 16 | pseudowork = 4.949 kT | heat = 52.115 kT | DeltaE = 57.064 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.824 kT | heat = 46.597 kT | DeltaE = 49.421 timestep = 5.000 fs | nsteps = 64 | pseudowork = 5.747 kT | heat = 108.411 kT | DeltaE = 114.157 timestep = 5.000 fs | nsteps = 128 | pseudowork = 5.171 kT | heat = 65.559 kT | DeltaE = 70.729 timestep = 5.000 fs | nsteps = 256 | pseudowork = 14.798 kT | heat = 98.801 kT | DeltaE = 113.598 timestep = 5.000 fs | nsteps = 512 | pseudowork = 15.948 kT | heat = 93.940 kT | DeltaE = 109.887 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 19.895 kT | heat = 130.726 kT | DeltaE = 150.620 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 66.581 kT | heat = 29.649 kT | DeltaE = 96.227 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 148.833 kT | heat = -55.730 kT | DeltaE = 93.095 20.077 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 5.626 kT | heat = 11.044 kT | DeltaE = 16.670 timestep = 6.000 fs | nsteps = 2 | pseudowork = 10.345 kT | heat = 22.316 kT | DeltaE = 32.662 timestep = 6.000 fs | nsteps = 4 | pseudowork = 9.301 kT | heat = 94.246 kT | DeltaE = 103.547 timestep = 6.000 fs | nsteps = 8 | pseudowork = 8.670 kT | heat = 42.904 kT | DeltaE = 51.575 timestep = 6.000 fs | nsteps = 16 | pseudowork = 9.779 kT | heat = 123.241 kT | DeltaE = 133.020 timestep = 6.000 fs | nsteps = 32 | pseudowork = 17.458 kT | heat = 49.672 kT | DeltaE = 67.129 timestep = 6.000 fs | nsteps = 64 | pseudowork = 22.530 kT | heat = 24.329 kT | DeltaE = 46.860 timestep = 6.000 fs | nsteps = 128 | pseudowork = 33.469 kT | heat = 109.990 kT | DeltaE = 143.460 timestep = 6.000 fs | nsteps = 256 | pseudowork = 49.295 kT | heat = 82.447 kT | DeltaE = 131.741 timestep = 6.000 fs | nsteps = 512 | pseudowork = 63.773 kT | heat = 126.260 kT | DeltaE = 190.031 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 142.757 kT | heat = -47.794 kT | DeltaE = 94.961 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 271.722 kT | heat = -119.751 kT | DeltaE = 151.970 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 578.288 kT | heat = -368.438 kT | DeltaE = 209.848 20.449 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 14.270 kT | heat = 55.732 kT | DeltaE = 70.003 timestep = 7.000 fs | nsteps = 2 | pseudowork = 15.012 kT | heat = 67.223 kT | DeltaE = 82.235 timestep = 7.000 fs | nsteps = 4 | pseudowork = 14.875 kT | heat = 84.811 kT | DeltaE = 99.686 timestep = 7.000 fs | nsteps = 8 | pseudowork = 15.337 kT | heat = 101.693 kT | DeltaE = 117.031 timestep = 7.000 fs | nsteps = 16 | pseudowork = 27.133 kT | heat = 129.331 kT | DeltaE = 156.463 timestep = 7.000 fs | nsteps = 32 | pseudowork = 37.389 kT | heat = 120.069 kT | DeltaE = 157.458 timestep = 7.000 fs | nsteps = 64 | pseudowork = 42.941 kT | heat = 99.855 kT | DeltaE = 142.796 timestep = 7.000 fs | nsteps = 128 | pseudowork = 59.927 kT | heat = 96.564 kT | DeltaE = 156.491 timestep = 7.000 fs | nsteps = 256 | pseudowork = 102.520 kT | heat = 46.046 kT | DeltaE = 148.566 timestep = 7.000 fs | nsteps = 512 | pseudowork = 200.011 kT | heat = 44.165 kT | DeltaE = 244.175 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 355.732 kT | heat = -223.059 kT | DeltaE = 132.671 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 723.159 kT | heat = -598.214 kT | DeltaE = 124.944 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1400.299 kT | heat = -1239.212 kT | DeltaE = 161.078 20.112 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 30.543 kT | heat = 33.872 kT | DeltaE = 64.415 timestep = 8.000 fs | nsteps = 2 | pseudowork = 23.214 kT | heat = 77.016 kT | DeltaE = 100.230 timestep = 8.000 fs | nsteps = 4 | pseudowork = 27.998 kT | heat = 62.747 kT | DeltaE = 90.746 timestep = 8.000 fs | nsteps = 8 | pseudowork = 31.131 kT | heat = 43.207 kT | DeltaE = 74.338 timestep = 8.000 fs | nsteps = 16 | pseudowork = 36.747 kT | heat = 129.766 kT | DeltaE = 166.513 timestep = 8.000 fs | nsteps = 32 | pseudowork = 61.488 kT | heat = 151.835 kT | DeltaE = 213.324 timestep = 8.000 fs | nsteps = 64 | pseudowork = 89.544 kT | heat = 43.560 kT | DeltaE = 133.104 timestep = 8.000 fs | nsteps = 128 | pseudowork = 152.234 kT | heat = 25.598 kT | DeltaE = 177.831 timestep = 8.000 fs | nsteps = 256 | pseudowork = 246.015 kT | heat = -58.881 kT | DeltaE = 187.134 timestep = 8.000 fs | nsteps = 512 | pseudowork = 455.762 kT | heat = -302.352 kT | DeltaE = 153.408 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 991.249 kT | heat = -781.812 kT | DeltaE = 209.437 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1912.276 kT | heat = -1709.851 kT | DeltaE = 202.429 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3919.729 kT | heat = -3722.277 kT | DeltaE = 197.453 20.069 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 34.679 kT | heat = 5.437 kT | DeltaE = 40.117 timestep = 9.000 fs | nsteps = 2 | pseudowork = 31.975 kT | heat = 58.969 kT | DeltaE = 90.945 timestep = 9.000 fs | nsteps = 4 | pseudowork = 42.318 kT | heat = 91.136 kT | DeltaE = 133.453 timestep = 9.000 fs | nsteps = 8 | pseudowork = 43.967 kT | heat = 125.167 kT | DeltaE = 169.134 timestep = 9.000 fs | nsteps = 16 | pseudowork = 81.231 kT | heat = 145.115 kT | DeltaE = 226.345 timestep = 9.000 fs | nsteps = 32 | pseudowork = 128.933 kT | heat = 163.489 kT | DeltaE = 292.422 timestep = 9.000 fs | nsteps = 64 | pseudowork = 220.324 kT | heat = -22.861 kT | DeltaE = 197.463 timestep = 9.000 fs | nsteps = 128 | pseudowork = 420.967 kT | heat = -216.775 kT | DeltaE = 204.193 timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.331 s 242.860 s elapsed this iteration GHMC sample 155 / 1000 | accepted 9898 / 10000 (98.980 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.010 kT | heat = 2.376 kT | DeltaE = 2.387 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.004 kT | heat = 8.186 kT | DeltaE = 8.190 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.015 kT | heat = 13.430 kT | DeltaE = 13.416 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.045 kT | heat = 7.013 kT | DeltaE = 6.968 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.043 kT | heat = 2.990 kT | DeltaE = 2.948 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.125 kT | heat = -35.176 kT | DeltaE = -35.050 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.330 kT | heat = -22.505 kT | DeltaE = -22.174 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.099 kT | heat = 44.407 kT | DeltaE = 45.507 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.907 kT | heat = 57.769 kT | DeltaE = 59.677 timestep = 0.500 fs | nsteps = 512 | pseudowork = 4.636 kT | heat = 38.593 kT | DeltaE = 43.228 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 5.651 kT | heat = 57.609 kT | DeltaE = 63.262 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 10.158 kT | heat = 35.638 kT | DeltaE = 45.800 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 24.063 kT | heat = 21.299 kT | DeltaE = 45.368 20.052 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.002 kT | heat = -6.199 kT | DeltaE = -6.198 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.008 kT | heat = -5.678 kT | DeltaE = -5.670 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.003 kT | heat = 19.686 kT | DeltaE = 19.689 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.046 kT | heat = 18.301 kT | DeltaE = 18.347 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.087 kT | heat = 16.247 kT | DeltaE = 16.160 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.019 kT | heat = -44.017 kT | DeltaE = -44.036 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.020 kT | heat = 15.927 kT | DeltaE = 15.947 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.312 kT | heat = -4.248 kT | DeltaE = -3.937 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.244 kT | heat = -7.356 kT | DeltaE = -7.600 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.423 kT | heat = -0.184 kT | DeltaE = 1.241 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.647 kT | heat = -64.489 kT | DeltaE = -63.841 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 2.717 kT | heat = -6.043 kT | DeltaE = -3.327 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 5.497 kT | heat = -2.460 kT | DeltaE = 3.040 20.195 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.039 kT | heat = -7.136 kT | DeltaE = -7.097 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.081 kT | heat = 9.652 kT | DeltaE = 9.734 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.171 kT | heat = -23.014 kT | DeltaE = -22.843 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.246 kT | heat = 1.989 kT | DeltaE = 2.236 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.058 kT | heat = -17.400 kT | DeltaE = -17.342 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.084 kT | heat = -15.666 kT | DeltaE = -15.750 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.140 kT | heat = 36.873 kT | DeltaE = 36.733 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.589 kT | heat = 31.614 kT | DeltaE = 31.026 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.844 kT | heat = 6.925 kT | DeltaE = 6.082 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.190 kT | heat = -19.995 kT | DeltaE = -21.186 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.792 kT | heat = -18.668 kT | DeltaE = -20.461 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -4.808 kT | heat = -12.578 kT | DeltaE = -17.386 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -8.179 kT | heat = 60.948 kT | DeltaE = 52.770 20.051 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.103 kT | heat = 14.512 kT | DeltaE = 14.616 timestep = 2.000 fs | nsteps = 2 | pseudowork = 0.222 kT | heat = 17.824 kT | DeltaE = 18.046 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.394 kT | heat = 0.551 kT | DeltaE = 0.945 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.195 kT | heat = -21.155 kT | DeltaE = -20.959 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.061 kT | heat = -51.171 kT | DeltaE = -51.232 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.157 kT | heat = -55.255 kT | DeltaE = -55.097 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.340 kT | heat = -33.645 kT | DeltaE = -33.984 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.673 kT | heat = 18.446 kT | DeltaE = 17.773 timestep = 2.000 fs | nsteps = 256 | pseudowork = -1.812 kT | heat = 59.286 kT | DeltaE = 57.476 timestep = 2.000 fs | nsteps = 512 | pseudowork = -2.459 kT | heat = 74.398 kT | DeltaE = 71.942 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.347 kT | heat = 4.742 kT | DeltaE = 3.394 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.802 kT | heat = 34.878 kT | DeltaE = 33.075 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -0.690 kT | heat = 175.741 kT | DeltaE = 175.054 20.071 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.198 kT | heat = 2.902 kT | DeltaE = 3.099 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.511 kT | heat = 13.344 kT | DeltaE = 13.854 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.827 kT | heat = 28.095 kT | DeltaE = 28.921 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.300 kT | heat = 33.412 kT | DeltaE = 33.711 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.019 kT | heat = 2.863 kT | DeltaE = 2.844 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.433 kT | heat = 68.076 kT | DeltaE = 68.508 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.482 kT | heat = 15.029 kT | DeltaE = 15.510 timestep = 2.500 fs | nsteps = 128 | pseudowork = 2.084 kT | heat = 1.391 kT | DeltaE = 3.474 timestep = 2.500 fs | nsteps = 256 | pseudowork = 2.360 kT | heat = 16.983 kT | DeltaE = 19.343 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.720 kT | heat = 0.665 kT | DeltaE = 3.385 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 3.227 kT | heat = 104.539 kT | DeltaE = 107.765 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 0.696 kT | heat = 44.570 kT | DeltaE = 45.267 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 0.940 kT | heat = -10.652 kT | DeltaE = -9.706 20.526 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.223 kT | heat = -21.982 kT | DeltaE = -21.760 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.390 kT | heat = -13.955 kT | DeltaE = -13.566 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.050 kT | heat = -10.020 kT | DeltaE = -10.071 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.525 kT | heat = 41.705 kT | DeltaE = 42.230 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.820 kT | heat = 13.457 kT | DeltaE = 14.276 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.085 kT | heat = -20.323 kT | DeltaE = -20.408 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.301 kT | heat = 26.935 kT | DeltaE = 28.236 timestep = 3.000 fs | nsteps = 128 | pseudowork = 1.263 kT | heat = 30.359 kT | DeltaE = 31.623 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.490 kT | heat = 77.564 kT | DeltaE = 78.055 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.031 kT | heat = 83.104 kT | DeltaE = 86.136 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 0.605 kT | heat = 60.210 kT | DeltaE = 60.816 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 3.363 kT | heat = 7.978 kT | DeltaE = 11.343 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 0.855 kT | heat = 80.210 kT | DeltaE = 81.072 20.070 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 1.432 kT | heat = 28.255 kT | DeltaE = 29.687 timestep = 4.000 fs | nsteps = 2 | pseudowork = 3.241 kT | heat = 20.143 kT | DeltaE = 23.383 timestep = 4.000 fs | nsteps = 4 | pseudowork = 3.212 kT | heat = 49.089 kT | DeltaE = 52.301 timestep = 4.000 fs | nsteps = 8 | pseudowork = 5.624 kT | heat = 66.207 kT | DeltaE = 71.832 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.926 kT | heat = 50.074 kT | DeltaE = 53.001 timestep = 4.000 fs | nsteps = 32 | pseudowork = 4.337 kT | heat = 15.998 kT | DeltaE = 20.336 timestep = 4.000 fs | nsteps = 64 | pseudowork = 4.649 kT | heat = -22.379 kT | DeltaE = -17.729 timestep = 4.000 fs | nsteps = 128 | pseudowork = 6.426 kT | heat = 50.509 kT | DeltaE = 56.935 timestep = 4.000 fs | nsteps = 256 | pseudowork = 4.074 kT | heat = -38.450 kT | DeltaE = -34.376 timestep = 4.000 fs | nsteps = 512 | pseudowork = 10.306 kT | heat = 66.807 kT | DeltaE = 77.113 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 10.946 kT | heat = 86.021 kT | DeltaE = 96.963 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 23.730 kT | heat = 61.628 kT | DeltaE = 85.357 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 42.252 kT | heat = -14.501 kT | DeltaE = 27.754 20.070 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.969 kT | heat = -13.994 kT | DeltaE = -12.025 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.641 kT | heat = 21.034 kT | DeltaE = 25.675 timestep = 5.000 fs | nsteps = 4 | pseudowork = 3.272 kT | heat = 24.492 kT | DeltaE = 27.764 timestep = 5.000 fs | nsteps = 8 | pseudowork = 8.297 kT | heat = -17.057 kT | DeltaE = -8.760 timestep = 5.000 fs | nsteps = 16 | pseudowork = 7.880 kT | heat = 18.823 kT | DeltaE = 26.703 timestep = 5.000 fs | nsteps = 32 | pseudowork = 6.088 kT | heat = 35.155 kT | DeltaE = 41.243 timestep = 5.000 fs | nsteps = 64 | pseudowork = 10.562 kT | heat = 1.794 kT | DeltaE = 12.355 timestep = 5.000 fs | nsteps = 128 | pseudowork = 17.852 kT | heat = 66.655 kT | DeltaE = 84.508 timestep = 5.000 fs | nsteps = 256 | pseudowork = 21.953 kT | heat = 127.839 kT | DeltaE = 149.793 timestep = 5.000 fs | nsteps = 512 | pseudowork = 28.131 kT | heat = 99.030 kT | DeltaE = 127.163 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 30.806 kT | heat = -0.396 kT | DeltaE = 30.416 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 80.626 kT | heat = 45.118 kT | DeltaE = 125.755 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 159.472 kT | heat = -105.679 kT | DeltaE = 53.806 20.482 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 6.485 kT | heat = -3.370 kT | DeltaE = 3.114 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.144 kT | heat = -0.054 kT | DeltaE = 6.089 timestep = 6.000 fs | nsteps = 4 | pseudowork = 7.373 kT | heat = -4.117 kT | DeltaE = 3.256 timestep = 6.000 fs | nsteps = 8 | pseudowork = 13.715 kT | heat = 31.123 kT | DeltaE = 44.837 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.423 kT | heat = -3.675 kT | DeltaE = 4.747 timestep = 6.000 fs | nsteps = 32 | pseudowork = 20.995 kT | heat = 76.394 kT | DeltaE = 97.387 timestep = 6.000 fs | nsteps = 64 | pseudowork = 24.418 kT | heat = 69.923 kT | DeltaE = 94.340 timestep = 6.000 fs | nsteps = 128 | pseudowork = 31.252 kT | heat = -2.439 kT | DeltaE = 28.811 timestep = 6.000 fs | nsteps = 256 | pseudowork = 47.752 kT | heat = 33.043 kT | DeltaE = 80.793 timestep = 6.000 fs | nsteps = 512 | pseudowork = 75.602 kT | heat = 10.651 kT | DeltaE = 86.253 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 142.798 kT | heat = -23.843 kT | DeltaE = 118.951 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 283.266 kT | heat = -200.684 kT | DeltaE = 82.575 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 540.384 kT | heat = -458.250 kT | DeltaE = 82.124 20.064 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 11.144 kT | heat = -19.979 kT | DeltaE = -8.835 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.872 kT | heat = -41.719 kT | DeltaE = -32.847 timestep = 7.000 fs | nsteps = 4 | pseudowork = 17.022 kT | heat = 22.848 kT | DeltaE = 39.869 timestep = 7.000 fs | nsteps = 8 | pseudowork = 10.890 kT | heat = -35.740 kT | DeltaE = -24.850 timestep = 7.000 fs | nsteps = 16 | pseudowork = 16.395 kT | heat = 52.961 kT | DeltaE = 69.356 timestep = 7.000 fs | nsteps = 32 | pseudowork = 35.021 kT | heat = 103.178 kT | DeltaE = 138.199 timestep = 7.000 fs | nsteps = 64 | pseudowork = 45.526 kT | heat = 18.738 kT | DeltaE = 64.264 timestep = 7.000 fs | nsteps = 128 | pseudowork = 78.020 kT | heat = 13.409 kT | DeltaE = 91.428 timestep = 7.000 fs | nsteps = 256 | pseudowork = 117.054 kT | heat = -66.767 kT | DeltaE = 50.285 timestep = 7.000 fs | nsteps = 512 | pseudowork = 211.372 kT | heat = -103.824 kT | DeltaE = 107.547 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 425.654 kT | heat = -319.645 kT | DeltaE = 106.008 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 800.847 kT | heat = -600.220 kT | DeltaE = 200.630 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1554.992 kT | heat = -1464.892 kT | DeltaE = 90.105 20.065 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 27.654 kT | heat = 9.547 kT | DeltaE = 37.202 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.023 kT | heat = 19.746 kT | DeltaE = 35.770 timestep = 8.000 fs | nsteps = 4 | pseudowork = 22.505 kT | heat = 100.676 kT | DeltaE = 123.181 timestep = 8.000 fs | nsteps = 8 | pseudowork = 32.388 kT | heat = 81.805 kT | DeltaE = 114.193 timestep = 8.000 fs | nsteps = 16 | pseudowork = 49.482 kT | heat = 81.311 kT | DeltaE = 130.793 timestep = 8.000 fs | nsteps = 32 | pseudowork = 73.968 kT | heat = 78.667 kT | DeltaE = 152.636 timestep = 8.000 fs | nsteps = 64 | pseudowork = 105.401 kT | heat = -39.251 kT | DeltaE = 66.151 timestep = 8.000 fs | nsteps = 128 | pseudowork = 180.152 kT | heat = -40.376 kT | DeltaE = 139.778 timestep = 8.000 fs | nsteps = 256 | pseudowork = 322.116 kT | heat = -143.896 kT | DeltaE = 178.221 timestep = 8.000 fs | nsteps = 512 | pseudowork = 580.520 kT | heat = -459.965 kT | DeltaE = 120.557 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1127.223 kT | heat = -930.383 kT | DeltaE = 196.842 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2236.819 kT | heat = -1969.096 kT | DeltaE = 267.727 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4425.568 kT | heat = -4293.551 kT | DeltaE = 132.028 20.474 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 48.787 kT | heat = 23.601 kT | DeltaE = 72.389 timestep = 9.000 fs | nsteps = 2 | pseudowork = 43.490 kT | heat = 33.615 kT | DeltaE = 77.105 timestep = 9.000 fs | nsteps = 4 | pseudowork = 68.332 kT | heat = 94.376 kT | DeltaE = 162.708 timestep = 9.000 fs | nsteps = 8 | pseudowork = 56.723 kT | heat = 20.230 kT | DeltaE = 76.954 timestep = 9.000 fs | nsteps = 16 | pseudowork = 111.239 kT | heat = 56.056 kT | DeltaE = 167.295 timestep = 9.000 fs | nsteps = 32 | pseudowork = 137.201 kT | heat = 72.200 kT | DeltaE = 209.402 timestep = 9.000 fs | nsteps = 64 | pseudowork = 224.006 kT | heat = -110.158 kT | DeltaE = 113.848 timestep = 9.000 fs | nsteps = 128 | pseudowork = 409.817 kT | heat = -164.593 kT | DeltaE = 245.226 timestep = 9.000 fs | nsteps = 256 | pseudowork = 734.563 kT | heat = -555.931 kT | DeltaE = 178.634 timestep = 9.000 fs | nsteps = 512 | pseudowork = 1490.099 kT | heat = -1241.358 kT | DeltaE = 248.745 timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 19.979 s 242.336 s elapsed this iteration GHMC sample 156 / 1000 | accepted 9892 / 10000 (98.920 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.004 kT | heat = -1.317 kT | DeltaE = -1.321 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.016 kT | heat = -13.910 kT | DeltaE = -13.927 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.020 kT | heat = -17.648 kT | DeltaE = -17.668 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.074 kT | heat = -19.758 kT | DeltaE = -19.683 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.309 kT | heat = -44.823 kT | DeltaE = -44.514 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.729 kT | heat = -33.729 kT | DeltaE = -33.000 timestep = 0.500 fs | nsteps = 64 | pseudowork = 1.916 kT | heat = -34.895 kT | DeltaE = -32.980 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.486 kT | heat = 3.103 kT | DeltaE = 4.588 timestep = 0.500 fs | nsteps = 256 | pseudowork = 3.145 kT | heat = 20.708 kT | DeltaE = 23.852 timestep = 0.500 fs | nsteps = 512 | pseudowork = 5.384 kT | heat = 37.216 kT | DeltaE = 42.601 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.745 kT | heat = 49.816 kT | DeltaE = 58.563 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.038 kT | heat = 63.342 kT | DeltaE = 78.387 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 27.934 kT | heat = 81.558 kT | DeltaE = 109.500 20.059 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.010 kT | heat = -13.802 kT | DeltaE = -13.812 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.032 kT | heat = -12.656 kT | DeltaE = -12.687 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.045 kT | heat = -36.046 kT | DeltaE = -36.090 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.079 kT | heat = -46.075 kT | DeltaE = -46.153 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.069 kT | heat = -33.485 kT | DeltaE = -33.554 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.178 kT | heat = 12.144 kT | DeltaE = 11.965 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.170 kT | heat = -59.537 kT | DeltaE = -59.707 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.157 kT | heat = -30.436 kT | DeltaE = -30.280 timestep = 1.000 fs | nsteps = 256 | pseudowork = -0.190 kT | heat = -58.729 kT | DeltaE = -58.919 timestep = 1.000 fs | nsteps = 512 | pseudowork = -0.035 kT | heat = -58.554 kT | DeltaE = -58.592 timestep = 1.000 fs | nsteps = 1024 | pseudowork = -0.691 kT | heat = -34.148 kT | DeltaE = -34.839 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -0.661 kT | heat = 3.049 kT | DeltaE = 2.387 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 4.888 kT | heat = -47.015 kT | DeltaE = -42.130 20.097 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.049 kT | heat = 23.163 kT | DeltaE = 23.114 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.075 kT | heat = 4.985 kT | DeltaE = 4.910 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.037 kT | heat = 10.593 kT | DeltaE = 10.556 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.189 kT | heat = 18.728 kT | DeltaE = 18.917 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.019 kT | heat = -16.590 kT | DeltaE = -16.610 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.320 kT | heat = 17.409 kT | DeltaE = 17.089 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.045 kT | heat = -9.358 kT | DeltaE = -9.312 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.382 kT | heat = -6.007 kT | DeltaE = -6.390 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.024 kT | heat = -47.674 kT | DeltaE = -47.698 timestep = 1.500 fs | nsteps = 512 | pseudowork = 0.469 kT | heat = 17.672 kT | DeltaE = 18.141 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -0.522 kT | heat = -4.134 kT | DeltaE = -4.656 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.199 kT | heat = -24.386 kT | DeltaE = -24.585 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.808 kT | heat = 28.602 kT | DeltaE = 27.796 20.164 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.070 kT | heat = -14.671 kT | DeltaE = -14.741 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.072 kT | heat = 14.133 kT | DeltaE = 14.061 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.174 kT | heat = -2.184 kT | DeltaE = -2.010 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.181 kT | heat = -17.497 kT | DeltaE = -17.316 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.361 kT | heat = -8.981 kT | DeltaE = -8.619 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.996 kT | heat = 39.662 kT | DeltaE = 40.658 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.187 kT | heat = -51.299 kT | DeltaE = -51.112 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.958 kT | heat = -16.335 kT | DeltaE = -15.377 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.272 kT | heat = -47.304 kT | DeltaE = -46.031 timestep = 2.000 fs | nsteps = 512 | pseudowork = 2.010 kT | heat = -23.362 kT | DeltaE = -21.353 timestep = 2.000 fs | nsteps = 1024 | pseudowork = 1.917 kT | heat = 22.630 kT | DeltaE = 24.546 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -1.371 kT | heat = -1.994 kT | DeltaE = -3.366 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.127 kT | heat = -48.466 kT | DeltaE = -51.594 20.104 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.030 kT | heat = -18.656 kT | DeltaE = -18.687 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.126 kT | heat = -21.810 kT | DeltaE = -21.684 timestep = 2.500 fs | nsteps = 4 | pseudowork = 0.533 kT | heat = -33.397 kT | DeltaE = -32.864 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.132 kT | heat = -6.219 kT | DeltaE = -6.351 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.202 kT | heat = -0.780 kT | DeltaE = -0.578 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.414 kT | heat = -11.946 kT | DeltaE = -11.532 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.142 kT | heat = -9.357 kT | DeltaE = -9.500 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.261 kT | heat = -22.686 kT | DeltaE = -22.948 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.849 kT | heat = 13.573 kT | DeltaE = 12.725 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.448 kT | heat = -20.286 kT | DeltaE = -20.733 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.343 kT | heat = 82.901 kT | DeltaE = 84.244 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -1.505 kT | heat = 34.188 kT | DeltaE = 32.685 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 3.977 kT | heat = 21.690 kT | DeltaE = 25.671 20.453 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.047 kT | heat = 8.259 kT | DeltaE = 8.306 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.672 kT | heat = -11.877 kT | DeltaE = -11.205 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.303 kT | heat = -8.888 kT | DeltaE = -7.585 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.860 kT | heat = 8.436 kT | DeltaE = 9.295 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.052 kT | heat = -36.523 kT | DeltaE = -36.473 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.285 kT | heat = 29.035 kT | DeltaE = 29.319 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.376 kT | heat = -18.800 kT | DeltaE = -17.427 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.418 kT | heat = -45.902 kT | DeltaE = -45.486 timestep = 3.000 fs | nsteps = 256 | pseudowork = 4.210 kT | heat = 24.758 kT | DeltaE = 28.966 timestep = 3.000 fs | nsteps = 512 | pseudowork = 3.397 kT | heat = -40.717 kT | DeltaE = -37.321 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 2.052 kT | heat = 61.925 kT | DeltaE = 63.978 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 0.204 kT | heat = -22.336 kT | DeltaE = -22.131 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 5.226 kT | heat = -30.711 kT | DeltaE = -25.483 20.099 s timestep = 4.000 fs | nsteps = 1 | pseudowork = -0.262 kT | heat = 1.966 kT | DeltaE = 1.705 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.683 kT | heat = 1.248 kT | DeltaE = 1.930 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.347 kT | heat = -26.190 kT | DeltaE = -23.843 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.900 kT | heat = 0.706 kT | DeltaE = 2.606 timestep = 4.000 fs | nsteps = 16 | pseudowork = 2.106 kT | heat = 30.728 kT | DeltaE = 32.835 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.015 kT | heat = 11.375 kT | DeltaE = 14.391 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.044 kT | heat = -68.084 kT | DeltaE = -66.039 timestep = 4.000 fs | nsteps = 128 | pseudowork = 2.888 kT | heat = -63.515 kT | DeltaE = -60.626 timestep = 4.000 fs | nsteps = 256 | pseudowork = 6.788 kT | heat = 46.353 kT | DeltaE = 53.141 timestep = 4.000 fs | nsteps = 512 | pseudowork = 5.425 kT | heat = -29.365 kT | DeltaE = -23.939 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 11.488 kT | heat = 150.688 kT | DeltaE = 162.173 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 20.345 kT | heat = 41.093 kT | DeltaE = 61.434 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 39.882 kT | heat = 28.810 kT | DeltaE = 68.688 20.077 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.417 kT | heat = -19.184 kT | DeltaE = -17.767 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.994 kT | heat = -1.183 kT | DeltaE = 1.812 timestep = 5.000 fs | nsteps = 4 | pseudowork = 1.442 kT | heat = -8.821 kT | DeltaE = -7.379 timestep = 5.000 fs | nsteps = 8 | pseudowork = 0.561 kT | heat = 8.903 kT | DeltaE = 9.465 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.275 kT | heat = 44.518 kT | DeltaE = 47.793 timestep = 5.000 fs | nsteps = 32 | pseudowork = 3.948 kT | heat = 19.369 kT | DeltaE = 23.316 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.082 kT | heat = 13.706 kT | DeltaE = 16.786 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.733 kT | heat = -62.960 kT | DeltaE = -56.229 timestep = 5.000 fs | nsteps = 256 | pseudowork = 8.356 kT | heat = 72.461 kT | DeltaE = 80.813 timestep = 5.000 fs | nsteps = 512 | pseudowork = 12.170 kT | heat = 18.398 kT | DeltaE = 30.564 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 26.008 kT | heat = 43.636 kT | DeltaE = 69.642 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 66.275 kT | heat = -69.440 kT | DeltaE = -3.167 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 153.147 kT | heat = -144.824 kT | DeltaE = 8.320 20.410 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.658 kT | heat = 1.057 kT | DeltaE = 3.716 timestep = 6.000 fs | nsteps = 2 | pseudowork = 6.589 kT | heat = 6.108 kT | DeltaE = 12.696 timestep = 6.000 fs | nsteps = 4 | pseudowork = 9.554 kT | heat = 67.729 kT | DeltaE = 77.284 timestep = 6.000 fs | nsteps = 8 | pseudowork = 15.275 kT | heat = 80.858 kT | DeltaE = 96.134 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.817 kT | heat = 24.482 kT | DeltaE = 33.300 timestep = 6.000 fs | nsteps = 32 | pseudowork = 12.409 kT | heat = 90.606 kT | DeltaE = 103.016 timestep = 6.000 fs | nsteps = 64 | pseudowork = 21.494 kT | heat = 50.721 kT | DeltaE = 72.216 timestep = 6.000 fs | nsteps = 128 | pseudowork = 26.316 kT | heat = 10.505 kT | DeltaE = 36.821 timestep = 6.000 fs | nsteps = 256 | pseudowork = 29.123 kT | heat = 69.252 kT | DeltaE = 98.376 timestep = 6.000 fs | nsteps = 512 | pseudowork = 68.547 kT | heat = -7.961 kT | DeltaE = 60.585 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 118.715 kT | heat = -71.408 kT | DeltaE = 47.308 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 249.313 kT | heat = -193.916 kT | DeltaE = 55.398 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 495.330 kT | heat = -389.661 kT | DeltaE = 105.669 20.084 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 13.407 kT | heat = 19.675 kT | DeltaE = 33.082 timestep = 7.000 fs | nsteps = 2 | pseudowork = 14.810 kT | heat = -18.870 kT | DeltaE = -4.061 timestep = 7.000 fs | nsteps = 4 | pseudowork = 21.837 kT | heat = 12.197 kT | DeltaE = 34.035 timestep = 7.000 fs | nsteps = 8 | pseudowork = 17.230 kT | heat = 59.367 kT | DeltaE = 76.597 timestep = 7.000 fs | nsteps = 16 | pseudowork = 20.879 kT | heat = 96.521 kT | DeltaE = 117.401 timestep = 7.000 fs | nsteps = 32 | pseudowork = 24.398 kT | heat = 10.224 kT | DeltaE = 34.622 timestep = 7.000 fs | nsteps = 64 | pseudowork = 42.616 kT | heat = 21.507 kT | DeltaE = 64.123 timestep = 7.000 fs | nsteps = 128 | pseudowork = 61.504 kT | heat = -56.127 kT | DeltaE = 5.377 timestep = 7.000 fs | nsteps = 256 | pseudowork = 130.208 kT | heat = -39.666 kT | DeltaE = 90.541 timestep = 7.000 fs | nsteps = 512 | pseudowork = 190.548 kT | heat = -203.173 kT | DeltaE = -12.624 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 370.639 kT | heat = -263.730 kT | DeltaE = 106.910 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 722.147 kT | heat = -635.323 kT | DeltaE = 86.826 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1434.915 kT | heat = -1346.744 kT | DeltaE = 88.161 20.082 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 24.096 kT | heat = -19.062 kT | DeltaE = 5.033 timestep = 8.000 fs | nsteps = 2 | pseudowork = 22.140 kT | heat = 1.625 kT | DeltaE = 23.765 timestep = 8.000 fs | nsteps = 4 | pseudowork = 35.351 kT | heat = 55.690 kT | DeltaE = 91.041 timestep = 8.000 fs | nsteps = 8 | pseudowork = 16.358 kT | heat = 5.065 kT | DeltaE = 21.422 timestep = 8.000 fs | nsteps = 16 | pseudowork = 16.719 kT | heat = -41.123 kT | DeltaE = -24.404 timestep = 8.000 fs | nsteps = 32 | pseudowork = 46.859 kT | heat = -18.480 kT | DeltaE = 28.379 timestep = 8.000 fs | nsteps = 64 | pseudowork = 63.648 kT | heat = 29.875 kT | DeltaE = 93.523 timestep = 8.000 fs | nsteps = 128 | pseudowork = 104.584 kT | heat = -17.235 kT | DeltaE = 87.348 timestep = 8.000 fs | nsteps = 256 | pseudowork = 248.790 kT | heat = -182.639 kT | DeltaE = 66.149 timestep = 8.000 fs | nsteps = 512 | pseudowork = 459.292 kT | heat = -325.495 kT | DeltaE = 133.795 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 904.669 kT | heat = -803.701 kT | DeltaE = 100.963 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 1879.858 kT | heat = -1782.374 kT | DeltaE = 97.476 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 3845.380 kT | heat = -3649.180 kT | DeltaE = 196.192 20.450 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 44.953 kT | heat = -5.624 kT | DeltaE = 39.329 timestep = 9.000 fs | nsteps = 2 | pseudowork = 43.214 kT | heat = 36.605 kT | DeltaE = 79.820 timestep = 9.000 fs | nsteps = 4 | pseudowork = 71.059 kT | heat = 65.902 kT | DeltaE = 136.961 timestep = 9.000 fs | nsteps = 8 | pseudowork = 86.721 kT | heat = 106.664 kT | DeltaE = 193.385 timestep = 9.000 fs | nsteps = 16 | pseudowork = 121.681 kT | heat = 21.900 kT | DeltaE = 143.582 timestep = 9.000 fs | nsteps = 32 | pseudowork = 159.631 kT | heat = -15.390 kT | DeltaE = 144.242 timestep = 9.000 fs | nsteps = 64 | pseudowork = 236.757 kT | heat = -54.317 kT | DeltaE = 182.440 timestep = 9.000 fs | nsteps = 128 | pseudowork = 406.971 kT | heat = -298.363 kT | DeltaE = 108.609 timestep = 9.000 fs | nsteps = 256 | pseudowork = 708.665 kT | heat = -491.443 kT | DeltaE = 217.225 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.038 s 242.351 s elapsed this iteration GHMC sample 157 / 1000 | accepted 9857 / 10000 (98.570 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.012 kT | heat = -10.262 kT | DeltaE = -10.274 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.036 kT | heat = -13.885 kT | DeltaE = -13.921 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.065 kT | heat = -19.991 kT | DeltaE = -20.056 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.077 kT | heat = -26.660 kT | DeltaE = -26.737 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.005 kT | heat = -72.350 kT | DeltaE = -72.354 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.001 kT | heat = -67.326 kT | DeltaE = -67.327 timestep = 0.500 fs | nsteps = 64 | pseudowork = 0.148 kT | heat = -90.978 kT | DeltaE = -90.829 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.759 kT | heat = -47.000 kT | DeltaE = -46.241 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.387 kT | heat = -84.762 kT | DeltaE = -83.375 timestep = 0.500 fs | nsteps = 512 | pseudowork = 1.464 kT | heat = -63.305 kT | DeltaE = -61.840 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 7.680 kT | heat = -57.006 kT | DeltaE = -49.324 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.729 kT | heat = -66.753 kT | DeltaE = -52.020 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 23.057 kT | heat = -43.474 kT | DeltaE = -20.406 20.272 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.013 kT | heat = -9.187 kT | DeltaE = -9.201 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.013 kT | heat = 7.473 kT | DeltaE = 7.460 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.035 kT | heat = 0.342 kT | DeltaE = 0.307 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.026 kT | heat = -6.237 kT | DeltaE = -6.212 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.080 kT | heat = 8.126 kT | DeltaE = 8.206 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.089 kT | heat = -59.258 kT | DeltaE = -59.347 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.165 kT | heat = -57.059 kT | DeltaE = -57.222 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.442 kT | heat = -56.980 kT | DeltaE = -56.537 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.245 kT | heat = -56.610 kT | DeltaE = -56.365 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.283 kT | heat = -12.239 kT | DeltaE = -10.954 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 0.996 kT | heat = -51.439 kT | DeltaE = -50.438 timestep = 1.000 fs | nsteps = 2048 | pseudowork = -1.473 kT | heat = -53.421 kT | DeltaE = -54.885 timestep = 1.000 fs | nsteps = 4096 | pseudowork = -1.450 kT | heat = -110.792 kT | DeltaE = -112.229 20.067 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.020 kT | heat = 15.671 kT | DeltaE = 15.650 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.019 kT | heat = -11.343 kT | DeltaE = -11.362 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.040 kT | heat = 20.580 kT | DeltaE = 20.540 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.076 kT | heat = -0.313 kT | DeltaE = -0.237 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.246 kT | heat = -1.334 kT | DeltaE = -1.088 timestep = 1.500 fs | nsteps = 32 | pseudowork = 0.195 kT | heat = -5.301 kT | DeltaE = -5.106 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.179 kT | heat = -34.929 kT | DeltaE = -34.750 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.041 kT | heat = -2.698 kT | DeltaE = -2.740 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.155 kT | heat = -6.616 kT | DeltaE = -6.772 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.087 kT | heat = 1.686 kT | DeltaE = 0.598 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 0.173 kT | heat = -25.107 kT | DeltaE = -24.934 timestep = 1.500 fs | nsteps = 2048 | pseudowork = 1.459 kT | heat = -44.925 kT | DeltaE = -43.466 timestep = 1.500 fs | nsteps = 4096 | pseudowork = 0.636 kT | heat = -11.599 kT | DeltaE = -10.965 20.066 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.055 kT | heat = -50.100 kT | DeltaE = -50.155 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.164 kT | heat = -51.872 kT | DeltaE = -52.037 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.276 kT | heat = -69.124 kT | DeltaE = -69.401 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.229 kT | heat = -73.364 kT | DeltaE = -73.594 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.224 kT | heat = -56.446 kT | DeltaE = -56.670 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.108 kT | heat = -10.226 kT | DeltaE = -10.334 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.002 kT | heat = -56.107 kT | DeltaE = -56.110 timestep = 2.000 fs | nsteps = 128 | pseudowork = -0.541 kT | heat = -61.245 kT | DeltaE = -61.786 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.065 kT | heat = 18.137 kT | DeltaE = 18.073 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.968 kT | heat = -2.158 kT | DeltaE = -3.122 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.561 kT | heat = 40.745 kT | DeltaE = 40.186 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.584 kT | heat = -16.268 kT | DeltaE = -16.851 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -3.730 kT | heat = -7.276 kT | DeltaE = -11.004 20.426 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.128 kT | heat = -31.567 kT | DeltaE = -31.694 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.264 kT | heat = -38.537 kT | DeltaE = -38.801 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.036 kT | heat = -85.538 kT | DeltaE = -85.574 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.607 kT | heat = -58.945 kT | DeltaE = -58.337 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.851 kT | heat = -91.464 kT | DeltaE = -90.613 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.304 kT | heat = -120.962 kT | DeltaE = -120.657 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.034 kT | heat = -73.141 kT | DeltaE = -73.105 timestep = 2.500 fs | nsteps = 128 | pseudowork = 1.441 kT | heat = -18.713 kT | DeltaE = -17.271 timestep = 2.500 fs | nsteps = 256 | pseudowork = 1.048 kT | heat = 17.852 kT | DeltaE = 18.901 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.070 kT | heat = 8.628 kT | DeltaE = 8.560 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.290 kT | heat = 47.047 kT | DeltaE = 45.759 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -6.989 kT | heat = -41.514 kT | DeltaE = -48.499 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -12.946 kT | heat = -34.005 kT | DeltaE = -46.947 20.073 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.036 kT | heat = 11.255 kT | DeltaE = 11.290 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.378 kT | heat = 3.464 kT | DeltaE = 3.842 timestep = 3.000 fs | nsteps = 4 | pseudowork = 1.692 kT | heat = 4.627 kT | DeltaE = 6.319 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.342 kT | heat = -4.654 kT | DeltaE = -4.312 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.566 kT | heat = -46.378 kT | DeltaE = -45.812 timestep = 3.000 fs | nsteps = 32 | pseudowork = 1.142 kT | heat = -81.435 kT | DeltaE = -80.292 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.554 kT | heat = -29.028 kT | DeltaE = -27.474 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.878 kT | heat = -32.000 kT | DeltaE = -31.122 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.461 kT | heat = 34.025 kT | DeltaE = 37.486 timestep = 3.000 fs | nsteps = 512 | pseudowork = 5.670 kT | heat = -30.691 kT | DeltaE = -25.021 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 8.383 kT | heat = 0.897 kT | DeltaE = 9.282 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 6.443 kT | heat = -16.093 kT | DeltaE = -9.648 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 8.197 kT | heat = 63.786 kT | DeltaE = 71.978 20.064 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.165 kT | heat = -26.129 kT | DeltaE = -25.964 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.258 kT | heat = -32.605 kT | DeltaE = -32.346 timestep = 4.000 fs | nsteps = 4 | pseudowork = 2.041 kT | heat = 4.488 kT | DeltaE = 6.529 timestep = 4.000 fs | nsteps = 8 | pseudowork = 1.455 kT | heat = -12.840 kT | DeltaE = -11.384 timestep = 4.000 fs | nsteps = 16 | pseudowork = 1.347 kT | heat = 7.633 kT | DeltaE = 8.981 timestep = 4.000 fs | nsteps = 32 | pseudowork = 4.268 kT | heat = -35.949 kT | DeltaE = -31.679 timestep = 4.000 fs | nsteps = 64 | pseudowork = 3.605 kT | heat = 20.022 kT | DeltaE = 23.628 timestep = 4.000 fs | nsteps = 128 | pseudowork = 7.558 kT | heat = 13.038 kT | DeltaE = 20.597 timestep = 4.000 fs | nsteps = 256 | pseudowork = 8.938 kT | heat = 25.845 kT | DeltaE = 34.784 timestep = 4.000 fs | nsteps = 512 | pseudowork = 11.096 kT | heat = -13.975 kT | DeltaE = -2.878 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 24.268 kT | heat = 8.761 kT | DeltaE = 33.030 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 35.289 kT | heat = -50.931 kT | DeltaE = -15.640 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 63.197 kT | heat = -32.400 kT | DeltaE = 30.796 20.520 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.742 kT | heat = -25.685 kT | DeltaE = -24.943 timestep = 5.000 fs | nsteps = 2 | pseudowork = 2.165 kT | heat = -35.882 kT | DeltaE = -33.717 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.575 kT | heat = 0.987 kT | DeltaE = 1.562 timestep = 5.000 fs | nsteps = 8 | pseudowork = 1.228 kT | heat = -66.531 kT | DeltaE = -65.303 timestep = 5.000 fs | nsteps = 16 | pseudowork = 3.974 kT | heat = -6.108 kT | DeltaE = -2.134 timestep = 5.000 fs | nsteps = 32 | pseudowork = 2.005 kT | heat = 16.126 kT | DeltaE = 18.130 timestep = 5.000 fs | nsteps = 64 | pseudowork = 6.084 kT | heat = -18.704 kT | DeltaE = -12.619 timestep = 5.000 fs | nsteps = 128 | pseudowork = 8.191 kT | heat = -4.339 kT | DeltaE = 3.852 timestep = 5.000 fs | nsteps = 256 | pseudowork = 15.516 kT | heat = 24.511 kT | DeltaE = 40.025 timestep = 5.000 fs | nsteps = 512 | pseudowork = 33.897 kT | heat = -47.947 kT | DeltaE = -14.050 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 60.247 kT | heat = -22.399 kT | DeltaE = 37.846 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 102.011 kT | heat = -92.014 kT | DeltaE = 9.996 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 182.380 kT | heat = -152.050 kT | DeltaE = 30.327 20.099 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.989 kT | heat = -31.244 kT | DeltaE = -28.255 timestep = 6.000 fs | nsteps = 2 | pseudowork = 5.304 kT | heat = -52.586 kT | DeltaE = -47.282 timestep = 6.000 fs | nsteps = 4 | pseudowork = 1.405 kT | heat = 2.721 kT | DeltaE = 4.126 timestep = 6.000 fs | nsteps = 8 | pseudowork = 3.984 kT | heat = 23.420 kT | DeltaE = 27.403 timestep = 6.000 fs | nsteps = 16 | pseudowork = 12.330 kT | heat = 9.833 kT | DeltaE = 22.163 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.072 kT | heat = -31.074 kT | DeltaE = -20.003 timestep = 6.000 fs | nsteps = 64 | pseudowork = 12.624 kT | heat = 20.338 kT | DeltaE = 32.962 timestep = 6.000 fs | nsteps = 128 | pseudowork = 20.326 kT | heat = 51.363 kT | DeltaE = 71.689 timestep = 6.000 fs | nsteps = 256 | pseudowork = 35.593 kT | heat = 47.943 kT | DeltaE = 83.536 timestep = 6.000 fs | nsteps = 512 | pseudowork = 57.574 kT | heat = -46.323 kT | DeltaE = 11.249 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 135.177 kT | heat = -81.039 kT | DeltaE = 54.138 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 259.366 kT | heat = -260.244 kT | DeltaE = -0.882 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 518.324 kT | heat = -455.442 kT | DeltaE = 62.877 20.112 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 17.470 kT | heat = 14.995 kT | DeltaE = 32.465 timestep = 7.000 fs | nsteps = 2 | pseudowork = 16.666 kT | heat = 71.924 kT | DeltaE = 88.590 timestep = 7.000 fs | nsteps = 4 | pseudowork = 14.812 kT | heat = 27.263 kT | DeltaE = 42.075 timestep = 7.000 fs | nsteps = 8 | pseudowork = 16.278 kT | heat = -21.941 kT | DeltaE = -5.664 timestep = 7.000 fs | nsteps = 16 | pseudowork = 17.999 kT | heat = -55.315 kT | DeltaE = -37.317 timestep = 7.000 fs | nsteps = 32 | pseudowork = 21.841 kT | heat = -32.193 kT | DeltaE = -10.352 timestep = 7.000 fs | nsteps = 64 | pseudowork = 44.018 kT | heat = 103.135 kT | DeltaE = 147.153 timestep = 7.000 fs | nsteps = 128 | pseudowork = 61.327 kT | heat = -3.572 kT | DeltaE = 57.756 timestep = 7.000 fs | nsteps = 256 | pseudowork = 116.064 kT | heat = -4.075 kT | DeltaE = 111.989 timestep = 7.000 fs | nsteps = 512 | pseudowork = 214.234 kT | heat = -141.153 kT | DeltaE = 73.080 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 383.987 kT | heat = -265.461 kT | DeltaE = 118.525 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 738.568 kT | heat = -735.323 kT | DeltaE = 3.247 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1509.075 kT | heat = -1439.908 kT | DeltaE = 69.163 20.460 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 27.293 kT | heat = 17.680 kT | DeltaE = 44.973 timestep = 8.000 fs | nsteps = 2 | pseudowork = 29.083 kT | heat = 63.585 kT | DeltaE = 92.667 timestep = 8.000 fs | nsteps = 4 | pseudowork = 37.270 kT | heat = 88.924 kT | DeltaE = 126.193 timestep = 8.000 fs | nsteps = 8 | pseudowork = 26.431 kT | heat = 39.835 kT | DeltaE = 66.265 timestep = 8.000 fs | nsteps = 16 | pseudowork = 55.133 kT | heat = 58.177 kT | DeltaE = 113.309 timestep = 8.000 fs | nsteps = 32 | pseudowork = 47.658 kT | heat = -13.465 kT | DeltaE = 34.194 timestep = 8.000 fs | nsteps = 64 | pseudowork = 99.474 kT | heat = -19.690 kT | DeltaE = 79.785 timestep = 8.000 fs | nsteps = 128 | pseudowork = 167.616 kT | heat = -62.400 kT | DeltaE = 105.217 timestep = 8.000 fs | nsteps = 256 | pseudowork = 291.351 kT | heat = -161.891 kT | DeltaE = 129.461 timestep = 8.000 fs | nsteps = 512 | pseudowork = 513.900 kT | heat = -475.677 kT | DeltaE = 38.225 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1051.358 kT | heat = -1000.101 kT | DeltaE = 51.261 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2032.742 kT | heat = -1914.976 kT | DeltaE = 117.774 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4121.188 kT | heat = -3939.568 kT | DeltaE = 181.639 20.112 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 47.661 kT | heat = -12.591 kT | DeltaE = 35.071 timestep = 9.000 fs | nsteps = 2 | pseudowork = 53.832 kT | heat = 8.281 kT | DeltaE = 62.113 timestep = 9.000 fs | nsteps = 4 | pseudowork = 71.936 kT | heat = 14.614 kT | DeltaE = 86.549 timestep = 9.000 fs | nsteps = 8 | pseudowork = 80.065 kT | heat = -15.069 kT | DeltaE = 64.997 timestep = 9.000 fs | nsteps = 16 | pseudowork = 112.476 kT | heat = 6.029 kT | DeltaE = 118.506 timestep = 9.000 fs | nsteps = 32 | pseudowork = 167.857 kT | heat = -78.323 kT | DeltaE = 89.535 timestep = 9.000 fs | nsteps = 64 | pseudowork = 282.218 kT | heat = -157.255 kT | DeltaE = 124.964 timestep = 9.000 fs | nsteps = 128 | pseudowork = 514.211 kT | heat = -324.066 kT | DeltaE = 190.145 timestep = 9.000 fs | nsteps = 256 | pseudowork = 844.358 kT | heat = -698.158 kT | DeltaE = 146.200 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.031 s 242.765 s elapsed this iteration GHMC sample 158 / 1000 | accepted 9895 / 10000 (98.950 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.009 kT | heat = 7.221 kT | DeltaE = 7.212 timestep = 0.500 fs | nsteps = 2 | pseudowork = -0.007 kT | heat = 3.529 kT | DeltaE = 3.522 timestep = 0.500 fs | nsteps = 4 | pseudowork = -0.015 kT | heat = 10.957 kT | DeltaE = 10.942 timestep = 0.500 fs | nsteps = 8 | pseudowork = -0.027 kT | heat = 10.132 kT | DeltaE = 10.104 timestep = 0.500 fs | nsteps = 16 | pseudowork = -0.131 kT | heat = 5.892 kT | DeltaE = 5.761 timestep = 0.500 fs | nsteps = 32 | pseudowork = -0.139 kT | heat = 51.930 kT | DeltaE = 51.790 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.056 kT | heat = 26.826 kT | DeltaE = 26.770 timestep = 0.500 fs | nsteps = 128 | pseudowork = 0.443 kT | heat = 49.119 kT | DeltaE = 49.563 timestep = 0.500 fs | nsteps = 256 | pseudowork = 0.716 kT | heat = 54.365 kT | DeltaE = 55.083 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.361 kT | heat = 95.340 kT | DeltaE = 98.702 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.403 kT | heat = 60.212 kT | DeltaE = 68.615 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 15.858 kT | heat = 68.602 kT | DeltaE = 84.462 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 27.421 kT | heat = 8.109 kT | DeltaE = 35.544 20.418 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.018 kT | heat = 19.683 kT | DeltaE = 19.665 timestep = 1.000 fs | nsteps = 2 | pseudowork = -0.023 kT | heat = 19.823 kT | DeltaE = 19.801 timestep = 1.000 fs | nsteps = 4 | pseudowork = -0.086 kT | heat = 19.450 kT | DeltaE = 19.365 timestep = 1.000 fs | nsteps = 8 | pseudowork = -0.094 kT | heat = 30.755 kT | DeltaE = 30.662 timestep = 1.000 fs | nsteps = 16 | pseudowork = -0.368 kT | heat = 32.266 kT | DeltaE = 31.898 timestep = 1.000 fs | nsteps = 32 | pseudowork = -0.782 kT | heat = 52.918 kT | DeltaE = 52.136 timestep = 1.000 fs | nsteps = 64 | pseudowork = -0.161 kT | heat = 106.123 kT | DeltaE = 105.962 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.258 kT | heat = 137.723 kT | DeltaE = 137.980 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.341 kT | heat = 8.963 kT | DeltaE = 9.304 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.291 kT | heat = -15.295 kT | DeltaE = -14.003 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.894 kT | heat = 46.424 kT | DeltaE = 48.322 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 0.677 kT | heat = 20.069 kT | DeltaE = 20.749 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.086 kT | heat = 76.841 kT | DeltaE = 77.930 20.084 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.025 kT | heat = 22.626 kT | DeltaE = 22.652 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.003 kT | heat = 36.974 kT | DeltaE = 36.972 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.096 kT | heat = 60.576 kT | DeltaE = 60.480 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.167 kT | heat = 68.865 kT | DeltaE = 68.698 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.336 kT | heat = 72.098 kT | DeltaE = 71.762 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.024 kT | heat = 60.738 kT | DeltaE = 60.713 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.203 kT | heat = 76.861 kT | DeltaE = 76.657 timestep = 1.500 fs | nsteps = 128 | pseudowork = -0.113 kT | heat = 72.960 kT | DeltaE = 72.847 timestep = 1.500 fs | nsteps = 256 | pseudowork = -1.430 kT | heat = 18.706 kT | DeltaE = 17.275 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.822 kT | heat = 23.065 kT | DeltaE = 22.243 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -1.002 kT | heat = 53.358 kT | DeltaE = 52.355 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.052 kT | heat = 95.228 kT | DeltaE = 94.174 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -5.456 kT | heat = 56.053 kT | DeltaE = 50.596 20.092 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.025 kT | heat = -2.711 kT | DeltaE = -2.687 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.015 kT | heat = 10.519 kT | DeltaE = 10.504 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.303 kT | heat = 20.195 kT | DeltaE = 19.892 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.664 kT | heat = 34.499 kT | DeltaE = 33.835 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.277 kT | heat = 62.111 kT | DeltaE = 62.388 timestep = 2.000 fs | nsteps = 32 | pseudowork = 1.231 kT | heat = 150.376 kT | DeltaE = 151.606 timestep = 2.000 fs | nsteps = 64 | pseudowork = 0.722 kT | heat = 31.109 kT | DeltaE = 31.830 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.592 kT | heat = 39.431 kT | DeltaE = 40.022 timestep = 2.000 fs | nsteps = 256 | pseudowork = 0.136 kT | heat = -2.783 kT | DeltaE = -2.649 timestep = 2.000 fs | nsteps = 512 | pseudowork = -1.176 kT | heat = 13.052 kT | DeltaE = 11.875 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -0.867 kT | heat = 20.614 kT | DeltaE = 19.746 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.557 kT | heat = 91.500 kT | DeltaE = 90.941 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -4.127 kT | heat = 95.741 kT | DeltaE = 91.608 20.449 s timestep = 2.500 fs | nsteps = 1 | pseudowork = -0.049 kT | heat = 8.408 kT | DeltaE = 8.359 timestep = 2.500 fs | nsteps = 2 | pseudowork = -0.209 kT | heat = 39.232 kT | DeltaE = 39.024 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.463 kT | heat = 62.919 kT | DeltaE = 62.456 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.248 kT | heat = 49.865 kT | DeltaE = 49.617 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.509 kT | heat = 56.384 kT | DeltaE = 56.895 timestep = 2.500 fs | nsteps = 32 | pseudowork = 0.249 kT | heat = 1.717 kT | DeltaE = 1.965 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.651 kT | heat = 49.652 kT | DeltaE = 50.303 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.213 kT | heat = 15.472 kT | DeltaE = 15.258 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.440 kT | heat = 30.420 kT | DeltaE = 30.858 timestep = 2.500 fs | nsteps = 512 | pseudowork = 2.169 kT | heat = 86.952 kT | DeltaE = 89.121 timestep = 2.500 fs | nsteps = 1024 | pseudowork = 1.194 kT | heat = 108.601 kT | DeltaE = 109.795 timestep = 2.500 fs | nsteps = 2048 | pseudowork = 3.295 kT | heat = 21.741 kT | DeltaE = 25.033 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 5.363 kT | heat = 80.464 kT | DeltaE = 85.823 20.083 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.039 kT | heat = 34.245 kT | DeltaE = 34.283 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.236 kT | heat = 33.898 kT | DeltaE = 34.134 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.917 kT | heat = 57.437 kT | DeltaE = 58.353 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.133 kT | heat = 47.585 kT | DeltaE = 47.452 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.690 kT | heat = 90.783 kT | DeltaE = 91.473 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.391 kT | heat = 57.008 kT | DeltaE = 57.399 timestep = 3.000 fs | nsteps = 64 | pseudowork = -0.277 kT | heat = 29.110 kT | DeltaE = 28.833 timestep = 3.000 fs | nsteps = 128 | pseudowork = -0.439 kT | heat = 97.932 kT | DeltaE = 97.493 timestep = 3.000 fs | nsteps = 256 | pseudowork = 0.583 kT | heat = 92.894 kT | DeltaE = 93.477 timestep = 3.000 fs | nsteps = 512 | pseudowork = 1.826 kT | heat = -44.921 kT | DeltaE = -43.095 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 0.604 kT | heat = -3.471 kT | DeltaE = -2.870 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 7.020 kT | heat = 57.605 kT | DeltaE = 64.624 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 6.379 kT | heat = 90.273 kT | DeltaE = 96.654 20.094 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.211 kT | heat = 38.467 kT | DeltaE = 38.679 timestep = 4.000 fs | nsteps = 2 | pseudowork = 0.338 kT | heat = 83.338 kT | DeltaE = 83.677 timestep = 4.000 fs | nsteps = 4 | pseudowork = 0.527 kT | heat = 45.159 kT | DeltaE = 45.686 timestep = 4.000 fs | nsteps = 8 | pseudowork = 0.365 kT | heat = 65.743 kT | DeltaE = 66.108 timestep = 4.000 fs | nsteps = 16 | pseudowork = 0.366 kT | heat = 82.979 kT | DeltaE = 83.345 timestep = 4.000 fs | nsteps = 32 | pseudowork = 3.232 kT | heat = 98.980 kT | DeltaE = 102.213 timestep = 4.000 fs | nsteps = 64 | pseudowork = 2.542 kT | heat = 56.422 kT | DeltaE = 58.964 timestep = 4.000 fs | nsteps = 128 | pseudowork = 4.088 kT | heat = 88.248 kT | DeltaE = 92.337 timestep = 4.000 fs | nsteps = 256 | pseudowork = 2.404 kT | heat = 53.444 kT | DeltaE = 55.847 timestep = 4.000 fs | nsteps = 512 | pseudowork = 9.192 kT | heat = 93.790 kT | DeltaE = 102.981 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 12.745 kT | heat = 70.283 kT | DeltaE = 83.025 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 23.024 kT | heat = 10.507 kT | DeltaE = 33.528 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 45.578 kT | heat = 28.010 kT | DeltaE = 73.578 20.445 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 1.589 kT | heat = 70.054 kT | DeltaE = 71.643 timestep = 5.000 fs | nsteps = 2 | pseudowork = 4.882 kT | heat = 97.005 kT | DeltaE = 101.888 timestep = 5.000 fs | nsteps = 4 | pseudowork = 0.147 kT | heat = 50.733 kT | DeltaE = 50.879 timestep = 5.000 fs | nsteps = 8 | pseudowork = 3.176 kT | heat = 78.746 kT | DeltaE = 81.921 timestep = 5.000 fs | nsteps = 16 | pseudowork = 0.127 kT | heat = 5.280 kT | DeltaE = 5.408 timestep = 5.000 fs | nsteps = 32 | pseudowork = -0.054 kT | heat = 3.680 kT | DeltaE = 3.628 timestep = 5.000 fs | nsteps = 64 | pseudowork = 3.810 kT | heat = 121.832 kT | DeltaE = 125.643 timestep = 5.000 fs | nsteps = 128 | pseudowork = 6.738 kT | heat = 90.864 kT | DeltaE = 97.601 timestep = 5.000 fs | nsteps = 256 | pseudowork = 9.970 kT | heat = 45.266 kT | DeltaE = 55.237 timestep = 5.000 fs | nsteps = 512 | pseudowork = 21.053 kT | heat = 42.043 kT | DeltaE = 63.098 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 34.759 kT | heat = 0.463 kT | DeltaE = 35.221 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 88.938 kT | heat = -49.267 kT | DeltaE = 39.672 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 180.501 kT | heat = -66.027 kT | DeltaE = 114.474 20.071 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 2.666 kT | heat = -6.806 kT | DeltaE = -4.140 timestep = 6.000 fs | nsteps = 2 | pseudowork = 4.597 kT | heat = 35.656 kT | DeltaE = 40.253 timestep = 6.000 fs | nsteps = 4 | pseudowork = 5.063 kT | heat = 41.403 kT | DeltaE = 46.466 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.681 kT | heat = 130.580 kT | DeltaE = 137.261 timestep = 6.000 fs | nsteps = 16 | pseudowork = 8.800 kT | heat = 125.551 kT | DeltaE = 134.351 timestep = 6.000 fs | nsteps = 32 | pseudowork = 11.422 kT | heat = 133.727 kT | DeltaE = 145.148 timestep = 6.000 fs | nsteps = 64 | pseudowork = 16.593 kT | heat = 102.466 kT | DeltaE = 119.060 timestep = 6.000 fs | nsteps = 128 | pseudowork = 27.477 kT | heat = 134.669 kT | DeltaE = 162.148 timestep = 6.000 fs | nsteps = 256 | pseudowork = 46.257 kT | heat = 47.700 kT | DeltaE = 93.958 timestep = 6.000 fs | nsteps = 512 | pseudowork = 72.470 kT | heat = -54.564 kT | DeltaE = 17.908 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 126.468 kT | heat = -50.787 kT | DeltaE = 75.684 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 257.391 kT | heat = -187.799 kT | DeltaE = 69.592 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 542.353 kT | heat = -400.655 kT | DeltaE = 141.693 20.079 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 2.403 kT | heat = 46.334 kT | DeltaE = 48.737 timestep = 7.000 fs | nsteps = 2 | pseudowork = 8.530 kT | heat = 47.592 kT | DeltaE = 56.122 timestep = 7.000 fs | nsteps = 4 | pseudowork = 6.319 kT | heat = 50.631 kT | DeltaE = 56.950 timestep = 7.000 fs | nsteps = 8 | pseudowork = 11.713 kT | heat = 110.423 kT | DeltaE = 122.137 timestep = 7.000 fs | nsteps = 16 | pseudowork = 14.579 kT | heat = 140.998 kT | DeltaE = 155.577 timestep = 7.000 fs | nsteps = 32 | pseudowork = 20.923 kT | heat = 127.359 kT | DeltaE = 148.282 timestep = 7.000 fs | nsteps = 64 | pseudowork = 28.642 kT | heat = 72.390 kT | DeltaE = 101.033 timestep = 7.000 fs | nsteps = 128 | pseudowork = 43.987 kT | heat = 118.134 kT | DeltaE = 162.121 timestep = 7.000 fs | nsteps = 256 | pseudowork = 72.606 kT | heat = 68.152 kT | DeltaE = 140.756 timestep = 7.000 fs | nsteps = 512 | pseudowork = 175.945 kT | heat = -61.253 kT | DeltaE = 114.691 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 368.166 kT | heat = -219.887 kT | DeltaE = 148.276 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 717.447 kT | heat = -532.324 kT | DeltaE = 185.122 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1399.767 kT | heat = -1228.860 kT | DeltaE = 170.909 20.455 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 11.940 kT | heat = 33.807 kT | DeltaE = 45.747 timestep = 8.000 fs | nsteps = 2 | pseudowork = 16.486 kT | heat = 65.514 kT | DeltaE = 82.000 timestep = 8.000 fs | nsteps = 4 | pseudowork = 25.529 kT | heat = 69.663 kT | DeltaE = 95.192 timestep = 8.000 fs | nsteps = 8 | pseudowork = 30.183 kT | heat = 113.296 kT | DeltaE = 143.480 timestep = 8.000 fs | nsteps = 16 | pseudowork = 38.798 kT | heat = 112.803 kT | DeltaE = 151.602 timestep = 8.000 fs | nsteps = 32 | pseudowork = 49.256 kT | heat = 165.208 kT | DeltaE = 214.464 timestep = 8.000 fs | nsteps = 64 | pseudowork = 75.395 kT | heat = 80.775 kT | DeltaE = 156.170 timestep = 8.000 fs | nsteps = 128 | pseudowork = 165.548 kT | heat = 39.472 kT | DeltaE = 205.020 timestep = 8.000 fs | nsteps = 256 | pseudowork = 296.317 kT | heat = -42.327 kT | DeltaE = 253.991 timestep = 8.000 fs | nsteps = 512 | pseudowork = 585.460 kT | heat = -383.393 kT | DeltaE = 202.068 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1070.852 kT | heat = -972.329 kT | DeltaE = 98.526 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2115.555 kT | heat = -1884.783 kT | DeltaE = 230.773 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4107.038 kT | heat = -3916.978 kT | DeltaE = 190.063 20.158 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 33.708 kT | heat = 23.989 kT | DeltaE = 57.697 timestep = 9.000 fs | nsteps = 2 | pseudowork = 39.358 kT | heat = 73.822 kT | DeltaE = 113.180 timestep = 9.000 fs | nsteps = 4 | pseudowork = 63.664 kT | heat = 181.379 kT | DeltaE = 245.042 timestep = 9.000 fs | nsteps = 8 | pseudowork = 52.421 kT | heat = 112.674 kT | DeltaE = 165.095 timestep = 9.000 fs | nsteps = 16 | pseudowork = 87.839 kT | heat = 106.720 kT | DeltaE = 194.559 timestep = 9.000 fs | nsteps = 32 | pseudowork = 164.507 kT | heat = 91.579 kT | DeltaE = 256.086 timestep = 9.000 fs | nsteps = 64 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 128 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 256 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.005 s 243.129 s elapsed this iteration GHMC sample 159 / 1000 | accepted 9906 / 10000 (99.060 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = 0.017 kT | heat = -11.752 kT | DeltaE = -11.734 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.038 kT | heat = -15.854 kT | DeltaE = -15.817 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.096 kT | heat = -23.132 kT | DeltaE = -23.036 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.238 kT | heat = -33.664 kT | DeltaE = -33.426 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.452 kT | heat = -22.210 kT | DeltaE = -21.757 timestep = 0.500 fs | nsteps = 32 | pseudowork = 1.085 kT | heat = -65.721 kT | DeltaE = -64.636 timestep = 0.500 fs | nsteps = 64 | pseudowork = 2.024 kT | heat = -106.607 kT | DeltaE = -104.583 timestep = 0.500 fs | nsteps = 128 | pseudowork = 1.580 kT | heat = -169.972 kT | DeltaE = -168.392 timestep = 0.500 fs | nsteps = 256 | pseudowork = 1.144 kT | heat = -148.211 kT | DeltaE = -147.067 timestep = 0.500 fs | nsteps = 512 | pseudowork = 3.496 kT | heat = -103.630 kT | DeltaE = -100.133 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 8.635 kT | heat = -52.850 kT | DeltaE = -44.209 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 14.883 kT | heat = -78.326 kT | DeltaE = -63.436 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 28.595 kT | heat = -110.377 kT | DeltaE = -81.771 20.455 s timestep = 1.000 fs | nsteps = 1 | pseudowork = 0.043 kT | heat = -15.150 kT | DeltaE = -15.108 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.087 kT | heat = -8.381 kT | DeltaE = -8.295 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.159 kT | heat = -19.538 kT | DeltaE = -19.380 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.373 kT | heat = 15.576 kT | DeltaE = 15.948 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.447 kT | heat = -27.045 kT | DeltaE = -26.599 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.759 kT | heat = -52.611 kT | DeltaE = -51.853 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.659 kT | heat = -129.283 kT | DeltaE = -128.624 timestep = 1.000 fs | nsteps = 128 | pseudowork = 0.702 kT | heat = -144.672 kT | DeltaE = -143.973 timestep = 1.000 fs | nsteps = 256 | pseudowork = 1.026 kT | heat = -194.641 kT | DeltaE = -193.618 timestep = 1.000 fs | nsteps = 512 | pseudowork = 1.211 kT | heat = -121.122 kT | DeltaE = -119.913 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 1.194 kT | heat = -94.714 kT | DeltaE = -93.518 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 1.466 kT | heat = -113.291 kT | DeltaE = -111.820 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 1.926 kT | heat = -51.206 kT | DeltaE = -49.273 20.140 s timestep = 1.500 fs | nsteps = 1 | pseudowork = 0.063 kT | heat = -12.716 kT | DeltaE = -12.653 timestep = 1.500 fs | nsteps = 2 | pseudowork = 0.061 kT | heat = -1.041 kT | DeltaE = -0.979 timestep = 1.500 fs | nsteps = 4 | pseudowork = -0.076 kT | heat = 12.146 kT | DeltaE = 12.070 timestep = 1.500 fs | nsteps = 8 | pseudowork = -0.235 kT | heat = -24.606 kT | DeltaE = -24.842 timestep = 1.500 fs | nsteps = 16 | pseudowork = 0.331 kT | heat = -26.578 kT | DeltaE = -26.247 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.003 kT | heat = -133.006 kT | DeltaE = -133.008 timestep = 1.500 fs | nsteps = 64 | pseudowork = 0.449 kT | heat = -12.688 kT | DeltaE = -12.240 timestep = 1.500 fs | nsteps = 128 | pseudowork = 0.148 kT | heat = -32.639 kT | DeltaE = -32.492 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.894 kT | heat = -24.011 kT | DeltaE = -24.904 timestep = 1.500 fs | nsteps = 512 | pseudowork = -1.009 kT | heat = -130.903 kT | DeltaE = -131.911 timestep = 1.500 fs | nsteps = 1024 | pseudowork = 1.476 kT | heat = -69.421 kT | DeltaE = -67.943 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -0.256 kT | heat = -130.793 kT | DeltaE = -131.045 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -0.369 kT | heat = -60.565 kT | DeltaE = -60.930 20.093 s timestep = 2.000 fs | nsteps = 1 | pseudowork = 0.027 kT | heat = 13.064 kT | DeltaE = 13.091 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.029 kT | heat = -20.807 kT | DeltaE = -20.836 timestep = 2.000 fs | nsteps = 4 | pseudowork = -0.307 kT | heat = -43.641 kT | DeltaE = -43.947 timestep = 2.000 fs | nsteps = 8 | pseudowork = -0.248 kT | heat = -25.378 kT | DeltaE = -25.625 timestep = 2.000 fs | nsteps = 16 | pseudowork = -0.746 kT | heat = -55.804 kT | DeltaE = -56.550 timestep = 2.000 fs | nsteps = 32 | pseudowork = -0.316 kT | heat = -153.463 kT | DeltaE = -153.779 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.249 kT | heat = -122.479 kT | DeltaE = -122.729 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.267 kT | heat = -152.605 kT | DeltaE = -152.339 timestep = 2.000 fs | nsteps = 256 | pseudowork = 1.024 kT | heat = -123.477 kT | DeltaE = -122.455 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.804 kT | heat = -109.596 kT | DeltaE = -110.399 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.513 kT | heat = -71.613 kT | DeltaE = -73.124 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -4.529 kT | heat = -111.657 kT | DeltaE = -116.187 timestep = 2.000 fs | nsteps = 4096 | pseudowork = -8.551 kT | heat = -92.106 kT | DeltaE = -100.657 20.447 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.306 kT | heat = -4.746 kT | DeltaE = -4.440 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.011 kT | heat = -2.931 kT | DeltaE = -2.920 timestep = 2.500 fs | nsteps = 4 | pseudowork = -0.551 kT | heat = -35.869 kT | DeltaE = -36.421 timestep = 2.500 fs | nsteps = 8 | pseudowork = -0.612 kT | heat = -84.940 kT | DeltaE = -85.553 timestep = 2.500 fs | nsteps = 16 | pseudowork = -0.127 kT | heat = -137.151 kT | DeltaE = -137.277 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.293 kT | heat = -147.665 kT | DeltaE = -147.958 timestep = 2.500 fs | nsteps = 64 | pseudowork = -0.437 kT | heat = -56.207 kT | DeltaE = -56.642 timestep = 2.500 fs | nsteps = 128 | pseudowork = -0.420 kT | heat = -52.990 kT | DeltaE = -53.408 timestep = 2.500 fs | nsteps = 256 | pseudowork = 0.692 kT | heat = -49.675 kT | DeltaE = -48.982 timestep = 2.500 fs | nsteps = 512 | pseudowork = -2.925 kT | heat = -36.708 kT | DeltaE = -39.633 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -1.260 kT | heat = -172.898 kT | DeltaE = -174.160 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -3.686 kT | heat = -95.155 kT | DeltaE = -98.844 timestep = 2.500 fs | nsteps = 4096 | pseudowork = -0.682 kT | heat = -24.682 kT | DeltaE = -25.366 20.150 s timestep = 3.000 fs | nsteps = 1 | pseudowork = 0.139 kT | heat = 4.499 kT | DeltaE = 4.638 timestep = 3.000 fs | nsteps = 2 | pseudowork = -0.165 kT | heat = -5.616 kT | DeltaE = -5.782 timestep = 3.000 fs | nsteps = 4 | pseudowork = -0.360 kT | heat = 0.858 kT | DeltaE = 0.498 timestep = 3.000 fs | nsteps = 8 | pseudowork = -0.189 kT | heat = -9.942 kT | DeltaE = -10.131 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.046 kT | heat = -37.019 kT | DeltaE = -36.973 timestep = 3.000 fs | nsteps = 32 | pseudowork = -0.942 kT | heat = -86.605 kT | DeltaE = -87.547 timestep = 3.000 fs | nsteps = 64 | pseudowork = 0.417 kT | heat = -95.949 kT | DeltaE = -95.532 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.207 kT | heat = -82.895 kT | DeltaE = -82.688 timestep = 3.000 fs | nsteps = 256 | pseudowork = -0.627 kT | heat = -94.697 kT | DeltaE = -95.321 timestep = 3.000 fs | nsteps = 512 | pseudowork = -1.918 kT | heat = -50.526 kT | DeltaE = -52.442 timestep = 3.000 fs | nsteps = 1024 | pseudowork = 0.124 kT | heat = -90.574 kT | DeltaE = -90.449 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 2.271 kT | heat = -66.031 kT | DeltaE = -63.759 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 6.183 kT | heat = -78.239 kT | DeltaE = -72.048 20.089 s timestep = 4.000 fs | nsteps = 1 | pseudowork = 0.264 kT | heat = 12.142 kT | DeltaE = 12.406 timestep = 4.000 fs | nsteps = 2 | pseudowork = 1.148 kT | heat = 3.427 kT | DeltaE = 4.575 timestep = 4.000 fs | nsteps = 4 | pseudowork = -1.012 kT | heat = -18.587 kT | DeltaE = -19.599 timestep = 4.000 fs | nsteps = 8 | pseudowork = -2.028 kT | heat = -55.129 kT | DeltaE = -57.157 timestep = 4.000 fs | nsteps = 16 | pseudowork = -1.936 kT | heat = -51.699 kT | DeltaE = -53.635 timestep = 4.000 fs | nsteps = 32 | pseudowork = -2.871 kT | heat = -86.614 kT | DeltaE = -89.484 timestep = 4.000 fs | nsteps = 64 | pseudowork = -1.781 kT | heat = -11.822 kT | DeltaE = -13.602 timestep = 4.000 fs | nsteps = 128 | pseudowork = 0.258 kT | heat = -29.952 kT | DeltaE = -29.693 timestep = 4.000 fs | nsteps = 256 | pseudowork = -0.435 kT | heat = -81.153 kT | DeltaE = -81.587 timestep = 4.000 fs | nsteps = 512 | pseudowork = -2.683 kT | heat = -42.474 kT | DeltaE = -45.155 timestep = 4.000 fs | nsteps = 1024 | pseudowork = 5.147 kT | heat = -89.650 kT | DeltaE = -84.500 timestep = 4.000 fs | nsteps = 2048 | pseudowork = 13.331 kT | heat = -59.140 kT | DeltaE = -45.806 timestep = 4.000 fs | nsteps = 4096 | pseudowork = 27.046 kT | heat = -114.805 kT | DeltaE = -87.754 20.440 s timestep = 5.000 fs | nsteps = 1 | pseudowork = 0.506 kT | heat = -11.044 kT | DeltaE = -10.537 timestep = 5.000 fs | nsteps = 2 | pseudowork = -1.244 kT | heat = -29.136 kT | DeltaE = -30.380 timestep = 5.000 fs | nsteps = 4 | pseudowork = -2.603 kT | heat = -45.079 kT | DeltaE = -47.683 timestep = 5.000 fs | nsteps = 8 | pseudowork = -5.264 kT | heat = -143.619 kT | DeltaE = -148.883 timestep = 5.000 fs | nsteps = 16 | pseudowork = -3.977 kT | heat = -95.222 kT | DeltaE = -99.198 timestep = 5.000 fs | nsteps = 32 | pseudowork = -3.074 kT | heat = -130.328 kT | DeltaE = -133.401 timestep = 5.000 fs | nsteps = 64 | pseudowork = 4.903 kT | heat = -50.047 kT | DeltaE = -45.143 timestep = 5.000 fs | nsteps = 128 | pseudowork = 5.325 kT | heat = -91.215 kT | DeltaE = -85.888 timestep = 5.000 fs | nsteps = 256 | pseudowork = 8.603 kT | heat = -75.856 kT | DeltaE = -67.251 timestep = 5.000 fs | nsteps = 512 | pseudowork = 22.387 kT | heat = -162.201 kT | DeltaE = -139.811 timestep = 5.000 fs | nsteps = 1024 | pseudowork = 34.832 kT | heat = -34.373 kT | DeltaE = 0.465 timestep = 5.000 fs | nsteps = 2048 | pseudowork = 81.151 kT | heat = -107.890 kT | DeltaE = -26.724 timestep = 5.000 fs | nsteps = 4096 | pseudowork = 197.085 kT | heat = -214.150 kT | DeltaE = -17.046 20.113 s timestep = 6.000 fs | nsteps = 1 | pseudowork = 0.451 kT | heat = -26.739 kT | DeltaE = -26.287 timestep = 6.000 fs | nsteps = 2 | pseudowork = -0.722 kT | heat = -14.605 kT | DeltaE = -15.327 timestep = 6.000 fs | nsteps = 4 | pseudowork = -0.110 kT | heat = 7.082 kT | DeltaE = 6.972 timestep = 6.000 fs | nsteps = 8 | pseudowork = 6.412 kT | heat = -4.897 kT | DeltaE = 1.514 timestep = 6.000 fs | nsteps = 16 | pseudowork = -0.769 kT | heat = -117.171 kT | DeltaE = -117.939 timestep = 6.000 fs | nsteps = 32 | pseudowork = 0.323 kT | heat = -125.824 kT | DeltaE = -125.502 timestep = 6.000 fs | nsteps = 64 | pseudowork = 11.940 kT | heat = -47.908 kT | DeltaE = -35.969 timestep = 6.000 fs | nsteps = 128 | pseudowork = 21.181 kT | heat = -105.943 kT | DeltaE = -84.762 timestep = 6.000 fs | nsteps = 256 | pseudowork = 37.645 kT | heat = -107.591 kT | DeltaE = -69.944 timestep = 6.000 fs | nsteps = 512 | pseudowork = 67.822 kT | heat = -29.808 kT | DeltaE = 38.015 timestep = 6.000 fs | nsteps = 1024 | pseudowork = 120.483 kT | heat = -164.602 kT | DeltaE = -44.118 timestep = 6.000 fs | nsteps = 2048 | pseudowork = 236.431 kT | heat = -294.994 kT | DeltaE = -58.564 timestep = 6.000 fs | nsteps = 4096 | pseudowork = 511.780 kT | heat = -538.907 kT | DeltaE = -27.125 20.062 s timestep = 7.000 fs | nsteps = 1 | pseudowork = 3.848 kT | heat = 2.698 kT | DeltaE = 6.545 timestep = 7.000 fs | nsteps = 2 | pseudowork = 1.866 kT | heat = 17.309 kT | DeltaE = 19.175 timestep = 7.000 fs | nsteps = 4 | pseudowork = -2.481 kT | heat = -65.362 kT | DeltaE = -67.843 timestep = 7.000 fs | nsteps = 8 | pseudowork = 5.848 kT | heat = -81.592 kT | DeltaE = -75.744 timestep = 7.000 fs | nsteps = 16 | pseudowork = 14.489 kT | heat = -149.698 kT | DeltaE = -135.209 timestep = 7.000 fs | nsteps = 32 | pseudowork = 13.387 kT | heat = -21.770 kT | DeltaE = -8.384 timestep = 7.000 fs | nsteps = 64 | pseudowork = 23.416 kT | heat = -85.431 kT | DeltaE = -62.015 timestep = 7.000 fs | nsteps = 128 | pseudowork = 59.161 kT | heat = -113.231 kT | DeltaE = -54.072 timestep = 7.000 fs | nsteps = 256 | pseudowork = 103.220 kT | heat = -173.318 kT | DeltaE = -70.098 timestep = 7.000 fs | nsteps = 512 | pseudowork = 197.101 kT | heat = -251.514 kT | DeltaE = -54.413 timestep = 7.000 fs | nsteps = 1024 | pseudowork = 383.591 kT | heat = -352.696 kT | DeltaE = 30.897 timestep = 7.000 fs | nsteps = 2048 | pseudowork = 789.848 kT | heat = -797.633 kT | DeltaE = -7.786 timestep = 7.000 fs | nsteps = 4096 | pseudowork = 1542.759 kT | heat = -1530.198 kT | DeltaE = 12.558 20.418 s timestep = 8.000 fs | nsteps = 1 | pseudowork = 11.575 kT | heat = 27.935 kT | DeltaE = 39.510 timestep = 8.000 fs | nsteps = 2 | pseudowork = 13.578 kT | heat = -1.547 kT | DeltaE = 12.032 timestep = 8.000 fs | nsteps = 4 | pseudowork = 18.882 kT | heat = 53.047 kT | DeltaE = 71.929 timestep = 8.000 fs | nsteps = 8 | pseudowork = 25.799 kT | heat = -49.068 kT | DeltaE = -23.269 timestep = 8.000 fs | nsteps = 16 | pseudowork = 33.034 kT | heat = -92.673 kT | DeltaE = -59.639 timestep = 8.000 fs | nsteps = 32 | pseudowork = 48.205 kT | heat = -32.898 kT | DeltaE = 15.306 timestep = 8.000 fs | nsteps = 64 | pseudowork = 91.483 kT | heat = 5.153 kT | DeltaE = 96.635 timestep = 8.000 fs | nsteps = 128 | pseudowork = 149.119 kT | heat = -120.547 kT | DeltaE = 28.571 timestep = 8.000 fs | nsteps = 256 | pseudowork = 297.283 kT | heat = -205.830 kT | DeltaE = 91.454 timestep = 8.000 fs | nsteps = 512 | pseudowork = 564.232 kT | heat = -539.999 kT | DeltaE = 24.233 timestep = 8.000 fs | nsteps = 1024 | pseudowork = 1070.059 kT | heat = -990.069 kT | DeltaE = 79.993 timestep = 8.000 fs | nsteps = 2048 | pseudowork = 2101.205 kT | heat = -2034.636 kT | DeltaE = 66.574 timestep = 8.000 fs | nsteps = 4096 | pseudowork = 4283.307 kT | heat = -4196.892 kT | DeltaE = 86.427 20.128 s timestep = 9.000 fs | nsteps = 1 | pseudowork = 42.794 kT | heat = -44.391 kT | DeltaE = -1.598 timestep = 9.000 fs | nsteps = 2 | pseudowork = 29.468 kT | heat = -68.536 kT | DeltaE = -39.068 timestep = 9.000 fs | nsteps = 4 | pseudowork = 49.879 kT | heat = -15.214 kT | DeltaE = 34.666 timestep = 9.000 fs | nsteps = 8 | pseudowork = 63.455 kT | heat = -58.252 kT | DeltaE = 5.202 timestep = 9.000 fs | nsteps = 16 | pseudowork = 66.405 kT | heat = -49.035 kT | DeltaE = 17.370 timestep = 9.000 fs | nsteps = 32 | pseudowork = 133.940 kT | heat = -83.369 kT | DeltaE = 50.570 timestep = 9.000 fs | nsteps = 64 | pseudowork = 203.310 kT | heat = -232.940 kT | DeltaE = -29.631 timestep = 9.000 fs | nsteps = 128 | pseudowork = 372.201 kT | heat = -233.452 kT | DeltaE = 138.749 timestep = 9.000 fs | nsteps = 256 | pseudowork = 805.264 kT | heat = -639.144 kT | DeltaE = 166.121 timestep = 9.000 fs | nsteps = 512 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 1024 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 2048 | pseudowork = inf kT | heat = nan kT | DeltaE = inf timestep = 9.000 fs | nsteps = 4096 | pseudowork = inf kT | heat = nan kT | DeltaE = inf 20.020 s 243.255 s elapsed this iteration GHMC sample 160 / 1000 | accepted 9898 / 10000 (98.980 %) timestep = 0.500 fs | nsteps = 1 | pseudowork = -0.001 kT | heat = -3.483 kT | DeltaE = -3.484 timestep = 0.500 fs | nsteps = 2 | pseudowork = 0.009 kT | heat = -6.597 kT | DeltaE = -6.588 timestep = 0.500 fs | nsteps = 4 | pseudowork = 0.024 kT | heat = -17.336 kT | DeltaE = -17.312 timestep = 0.500 fs | nsteps = 8 | pseudowork = 0.041 kT | heat = -25.242 kT | DeltaE = -25.202 timestep = 0.500 fs | nsteps = 16 | pseudowork = 0.280 kT | heat = 13.621 kT | DeltaE = 13.901 timestep = 0.500 fs | nsteps = 32 | pseudowork = 0.647 kT | heat = -2.308 kT | DeltaE = -1.661 timestep = 0.500 fs | nsteps = 64 | pseudowork = -0.066 kT | heat = -51.393 kT | DeltaE = -51.458 timestep = 0.500 fs | nsteps = 128 | pseudowork = -0.384 kT | heat = -59.053 kT | DeltaE = -59.436 timestep = 0.500 fs | nsteps = 256 | pseudowork = -0.208 kT | heat = -22.549 kT | DeltaE = -22.756 timestep = 0.500 fs | nsteps = 512 | pseudowork = 2.030 kT | heat = -82.178 kT | DeltaE = -80.145 timestep = 0.500 fs | nsteps = 1024 | pseudowork = 4.234 kT | heat = -52.694 kT | DeltaE = -48.457 timestep = 0.500 fs | nsteps = 2048 | pseudowork = 11.887 kT | heat = -102.918 kT | DeltaE = -91.027 timestep = 0.500 fs | nsteps = 4096 | pseudowork = 25.784 kT | heat = -71.133 kT | DeltaE = -45.343 20.050 s timestep = 1.000 fs | nsteps = 1 | pseudowork = -0.005 kT | heat = 12.443 kT | DeltaE = 12.438 timestep = 1.000 fs | nsteps = 2 | pseudowork = 0.006 kT | heat = 13.286 kT | DeltaE = 13.292 timestep = 1.000 fs | nsteps = 4 | pseudowork = 0.053 kT | heat = 3.172 kT | DeltaE = 3.226 timestep = 1.000 fs | nsteps = 8 | pseudowork = 0.330 kT | heat = -24.930 kT | DeltaE = -24.600 timestep = 1.000 fs | nsteps = 16 | pseudowork = 0.617 kT | heat = -2.753 kT | DeltaE = -2.136 timestep = 1.000 fs | nsteps = 32 | pseudowork = 0.570 kT | heat = 40.727 kT | DeltaE = 41.297 timestep = 1.000 fs | nsteps = 64 | pseudowork = 0.750 kT | heat = -1.141 kT | DeltaE = -0.390 timestep = 1.000 fs | nsteps = 128 | pseudowork = 1.003 kT | heat = -92.133 kT | DeltaE = -91.129 timestep = 1.000 fs | nsteps = 256 | pseudowork = 0.500 kT | heat = -90.930 kT | DeltaE = -90.429 timestep = 1.000 fs | nsteps = 512 | pseudowork = 0.242 kT | heat = -69.874 kT | DeltaE = -69.629 timestep = 1.000 fs | nsteps = 1024 | pseudowork = 2.342 kT | heat = -89.366 kT | DeltaE = -87.020 timestep = 1.000 fs | nsteps = 2048 | pseudowork = 3.010 kT | heat = -7.928 kT | DeltaE = -4.910 timestep = 1.000 fs | nsteps = 4096 | pseudowork = 9.618 kT | heat = -154.973 kT | DeltaE = -145.346 20.068 s timestep = 1.500 fs | nsteps = 1 | pseudowork = -0.049 kT | heat = 9.968 kT | DeltaE = 9.919 timestep = 1.500 fs | nsteps = 2 | pseudowork = -0.013 kT | heat = 8.691 kT | DeltaE = 8.678 timestep = 1.500 fs | nsteps = 4 | pseudowork = 0.107 kT | heat = 0.340 kT | DeltaE = 0.448 timestep = 1.500 fs | nsteps = 8 | pseudowork = 0.267 kT | heat = -8.938 kT | DeltaE = -8.670 timestep = 1.500 fs | nsteps = 16 | pseudowork = -0.108 kT | heat = 2.772 kT | DeltaE = 2.664 timestep = 1.500 fs | nsteps = 32 | pseudowork = -0.253 kT | heat = -23.750 kT | DeltaE = -24.003 timestep = 1.500 fs | nsteps = 64 | pseudowork = -0.224 kT | heat = -27.944 kT | DeltaE = -28.167 timestep = 1.500 fs | nsteps = 128 | pseudowork = -1.311 kT | heat = -55.682 kT | DeltaE = -56.992 timestep = 1.500 fs | nsteps = 256 | pseudowork = -0.889 kT | heat = -46.052 kT | DeltaE = -46.941 timestep = 1.500 fs | nsteps = 512 | pseudowork = -0.712 kT | heat = 0.805 kT | DeltaE = 0.095 timestep = 1.500 fs | nsteps = 1024 | pseudowork = -3.454 kT | heat = -21.539 kT | DeltaE = -24.990 timestep = 1.500 fs | nsteps = 2048 | pseudowork = -1.534 kT | heat = -6.839 kT | DeltaE = -8.371 timestep = 1.500 fs | nsteps = 4096 | pseudowork = -3.745 kT | heat = 11.901 kT | DeltaE = 8.152 20.418 s timestep = 2.000 fs | nsteps = 1 | pseudowork = -0.030 kT | heat = -28.331 kT | DeltaE = -28.360 timestep = 2.000 fs | nsteps = 2 | pseudowork = -0.025 kT | heat = -30.609 kT | DeltaE = -30.633 timestep = 2.000 fs | nsteps = 4 | pseudowork = 0.261 kT | heat = 6.292 kT | DeltaE = 6.553 timestep = 2.000 fs | nsteps = 8 | pseudowork = 0.606 kT | heat = -19.895 kT | DeltaE = -19.289 timestep = 2.000 fs | nsteps = 16 | pseudowork = 0.257 kT | heat = 19.054 kT | DeltaE = 19.311 timestep = 2.000 fs | nsteps = 32 | pseudowork = 0.414 kT | heat = 3.408 kT | DeltaE = 3.822 timestep = 2.000 fs | nsteps = 64 | pseudowork = -0.111 kT | heat = -66.190 kT | DeltaE = -66.301 timestep = 2.000 fs | nsteps = 128 | pseudowork = 0.367 kT | heat = -14.465 kT | DeltaE = -14.097 timestep = 2.000 fs | nsteps = 256 | pseudowork = -0.653 kT | heat = -45.976 kT | DeltaE = -46.631 timestep = 2.000 fs | nsteps = 512 | pseudowork = -0.179 kT | heat = 22.883 kT | DeltaE = 22.703 timestep = 2.000 fs | nsteps = 1024 | pseudowork = -1.052 kT | heat = 80.539 kT | DeltaE = 79.486 timestep = 2.000 fs | nsteps = 2048 | pseudowork = -0.673 kT | heat = 27.452 kT | DeltaE = 26.771 timestep = 2.000 fs | nsteps = 4096 | pseudowork = 1.277 kT | heat = -27.524 kT | DeltaE = -26.254 20.061 s timestep = 2.500 fs | nsteps = 1 | pseudowork = 0.019 kT | heat = -55.304 kT | DeltaE = -55.285 timestep = 2.500 fs | nsteps = 2 | pseudowork = 0.566 kT | heat = -61.297 kT | DeltaE = -60.731 timestep = 2.500 fs | nsteps = 4 | pseudowork = 1.174 kT | heat = -9.498 kT | DeltaE = -8.324 timestep = 2.500 fs | nsteps = 8 | pseudowork = 0.472 kT | heat = -44.585 kT | DeltaE = -44.112 timestep = 2.500 fs | nsteps = 16 | pseudowork = 0.460 kT | heat = -11.704 kT | DeltaE = -11.243 timestep = 2.500 fs | nsteps = 32 | pseudowork = -0.066 kT | heat = -85.268 kT | DeltaE = -85.334 timestep = 2.500 fs | nsteps = 64 | pseudowork = 0.295 kT | heat = -43.530 kT | DeltaE = -43.235 timestep = 2.500 fs | nsteps = 128 | pseudowork = 0.064 kT | heat = -30.509 kT | DeltaE = -30.444 timestep = 2.500 fs | nsteps = 256 | pseudowork = -0.311 kT | heat = -44.379 kT | DeltaE = -44.687 timestep = 2.500 fs | nsteps = 512 | pseudowork = -0.290 kT | heat = -101.013 kT | DeltaE = -101.301 timestep = 2.500 fs | nsteps = 1024 | pseudowork = -2.505 kT | heat = -165.606 kT | DeltaE = -168.109 timestep = 2.500 fs | nsteps = 2048 | pseudowork = -0.578 kT | heat = -41.653 kT | DeltaE = -42.225 timestep = 2.500 fs | nsteps = 4096 | pseudowork = 2.816 kT | heat = -108.191 kT | DeltaE = -105.367 20.030 s timestep = 3.000 fs | nsteps = 1 | pseudowork = -0.061 kT | heat = -7.872 kT | DeltaE = -7.934 timestep = 3.000 fs | nsteps = 2 | pseudowork = 0.460 kT | heat = -22.593 kT | DeltaE = -22.132 timestep = 3.000 fs | nsteps = 4 | pseudowork = 0.765 kT | heat = -11.011 kT | DeltaE = -10.245 timestep = 3.000 fs | nsteps = 8 | pseudowork = 0.505 kT | heat = 1.962 kT | DeltaE = 2.467 timestep = 3.000 fs | nsteps = 16 | pseudowork = 0.401 kT | heat = 11.943 kT | DeltaE = 12.345 timestep = 3.000 fs | nsteps = 32 | pseudowork = 0.853 kT | heat = -20.493 kT | DeltaE = -19.640 timestep = 3.000 fs | nsteps = 64 | pseudowork = 1.708 kT | heat = 24.322 kT | DeltaE = 26.031 timestep = 3.000 fs | nsteps = 128 | pseudowork = 0.424 kT | heat = -46.993 kT | DeltaE = -46.571 timestep = 3.000 fs | nsteps = 256 | pseudowork = 3.311 kT | heat = 36.135 kT | DeltaE = 39.443 timestep = 3.000 fs | nsteps = 512 | pseudowork = 2.451 kT | heat = -75.135 kT | DeltaE = -72.687 timestep = 3.000 fs | nsteps = 1024 | pseudowork = -0.095 kT | heat = -13.621 kT | DeltaE = -13.723 timestep = 3.000 fs | nsteps = 2048 | pseudowork = 1.319 kT | heat = -4.741 kT | DeltaE = -3.428 timestep = 3.000 fs | nsteps = 4096 | pseudowork = 6.719 kT | heat = -32.528 kT | DeltaE = -25.814 20.486 s OpenCL internal error: [CL_BUILD_PROGRAM_FAILURE] : OpenCL Error : clBuildProgram failed: could not build program for device 0 (0xce06da0) (-44) Traceback (most recent call last): File "vvvr_waterbox_steadystate_mpi.py", line 699, in integrator.step(additional_steps) File "/Users/yank/local/python/lib/python2.7/site-packages/simtk/openmm/openmm.py", line 6578, in step return _openmm.CustomIntegrator_step(self, *args) Exception: Error compiling kernel: