@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ @@@@@@ Biological Molecule Simulation Code @@@@@@ @@@@@@ by Nitin Rathore @@@@@@ @@@@@@ & Thomas Knotts @@@@@@ @@@@@@ University of Wisconsin, Madison @@@@@@ @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ Filename: ./OUTPUT/BOX9/simul9.output Date and Time: Tue Dec 1 11:42:32 2009 Hostname: m5-19-5.local Title: Brooks Go for 1r69 Nose Hoover Replica Exchange 1r69.param Replica Exchange MD MC simulation parameters: Nose-Hoover Chain Velocity Verlet: Lengths of Box (x,y,z) in Angstroms : 652.000000 652.000000 652.000000 Temperature : 330.000000 Number of NH Thermostats : 8 Mass of NH Thermostats(Q) : 1.00e-18 Number of NH Timesteps(Nc) : 1 Number of NH Integration Terms(Nys) : 1 Number of MD steps per MC step : 10 Number of equilibrium steps : 50000000 Number of short production steps : 20000000 Time step : 0.00100 ps Cutoff for long range interactions : 326.00 A Number of components : 1 Number of simulation boxes : 1 Random Number Seed (idum) : -1259675822 Units for quantities: Temperature [=] K, Pressure [=] kPa, Density [=] kg/m3 Energy [=] kJ/mol, Time [=] ps NHC Q [=] kg*ang^2 Options Defined When Compiled. NLIST MPI DLIST SEED BGO Number of bonds : 62 Number of bends : 61 Number of torsions : 60 Number of impropers : 0 Number of H-bond acceptors : 0 Number of H-bond donors : 0 Number of 1-4 Interactions : 60 Number of NB exclusions : 0 The Following NBFIX were used. Type 1, Type 2, epsilon, sigma 1 5 -1.272814 6.203752 1 6 -0.318204 8.617455 2 5 -0.318204 4.922990 2 6 -1.212414 5.805308 2 7 -0.318204 8.417186 2 34 -1.410809 7.498162 2 45 -1.410809 10.497851 2 48 -1.410809 10.800976 2 59 -1.410809 5.381287 2 60 -1.410809 5.612459 3 6 -0.318204 5.213045 3 7 -1.272814 6.187841 4 8 -1.272814 6.004006 5 9 -1.272814 6.201967 5 58 -0.683361 8.553607 6 10 -1.272814 6.140507 6 11 -0.318204 8.579510 6 20 -1.298586 9.790416 6 34 -1.298586 8.127889 6 35 -0.535065 6.871642 6 48 -1.298586 8.588767 6 52 -1.298586 7.717412 6 59 -1.298586 7.207082 7 10 -0.436439 5.362321 7 11 -0.603201 6.208079 7 12 -0.318204 8.711255 7 17 -0.258515 8.683296 7 35 -0.360718 6.476222 8 11 -0.318204 5.401534 8 12 -1.272814 6.397287 9 12 -0.258515 5.033673 9 13 -1.272814 6.260012 9 15 -0.318204 8.604791 9 52 -0.675345 6.203923 9 54 -0.498994 8.673268 9 58 -0.539073 11.259778 10 14 -0.318204 6.112142 10 15 -0.807608 5.004299 10 16 -0.318204 6.923828 10 17 -0.360718 8.013077 10 20 -0.807608 7.260754 10 35 -0.454906 10.726498 10 52 -0.807608 6.454235 11 14 -1.272814 4.878037 11 15 -0.318204 5.706610 13 52 -1.476941 7.593962 15 19 -0.719432 5.736761 15 20 -1.476941 6.130925 16 19 -0.302603 5.429350 16 20 -1.272814 6.387383 17 21 -1.272814 6.086369 17 28 -0.308614 6.491435 17 31 -0.735464 6.349172 17 32 -0.284567 7.244671 17 35 -0.284567 9.197747 18 22 -1.272814 6.383987 18 28 -0.378754 5.590951 19 23 -1.272814 6.248318 19 24 -0.318204 8.672081 20 23 -0.318204 5.052740 20 24 -1.298586 6.113176 20 25 -0.318204 8.309963 20 26 -0.318204 8.593520 20 31 -1.410809 7.640002 20 48 -1.476941 8.377851 20 51 -0.983959 7.427975 20 52 -1.476941 8.499633 21 24 -0.318204 5.184561 21 25 -1.591018 5.730714 21 26 -0.464926 5.064818 21 27 -0.318204 5.705902 21 31 -0.917827 6.268634 22 26 -0.318204 6.317238 23 51 -0.262523 6.378882 24 44 -1.260510 7.312409 24 47 -0.535065 5.626908 24 48 -1.298586 5.878504 24 51 -0.809612 6.561256 26 30 -0.392782 6.686694 26 31 -0.807608 7.709271 26 43 -0.380758 9.927624 26 44 -0.857708 8.111937 27 30 -0.392782 5.298487 27 31 -1.272814 6.819151 27 32 -0.318204 8.925414 28 31 -0.318204 5.357757 28 32 -0.284567 6.418648 28 33 -0.636407 8.878819 29 32 -0.636407 4.936655 29 33 -0.308614 6.142686 29 34 -0.318204 8.664852 30 33 -0.318204 5.184842 30 34 -1.272814 6.348800 30 35 -0.318204 8.742131 30 44 -0.805604 9.972320 31 34 -0.318204 5.234786 31 35 -0.655305 6.262867 31 36 -0.318204 8.656668 31 44 -1.370729 10.528269 32 35 -0.318204 5.125153 32 36 -1.272814 6.099223 32 38 -0.318204 8.472773 32 39 -0.318204 9.276370 33 37 -0.318204 6.152366 33 38 -0.576718 4.884881 33 39 -0.698962 5.854840 33 40 -0.318204 8.925329 34 37 -1.272814 5.132513 34 38 -0.318204 5.670971 34 39 -1.187935 4.928983 34 42 -0.841676 7.970220 34 44 -1.458905 11.101316 34 48 -1.476941 10.858127 41 45 -0.636407 7.141765 41 60 -0.807608 8.430072 42 45 -0.841676 5.892088 42 46 -0.636407 9.488769 43 47 -0.454906 9.030298 43 48 -0.318204 9.540223 44 47 -1.031624 5.401196 44 48 -1.458905 6.089514 44 49 -0.318204 8.753189 45 48 -0.318204 4.951972 45 49 -1.272814 6.163915 45 60 -1.476941 9.161526 46 50 -1.272814 6.359100 47 51 -1.272814 6.183851 47 52 -0.318204 8.619458 48 51 -0.318204 5.267479 48 52 -1.476941 6.215523 48 53 -0.318204 8.509130 48 59 -1.476941 8.904037 49 52 -0.318204 5.239864 49 54 -1.272814 4.939817 49 56 -0.809612 5.467132 49 59 -0.983959 7.163026 52 59 -1.476941 9.481415 54 58 -1.038067 6.851351 54 59 -1.298586 7.349097 55 58 -0.599193 5.383306 55 59 -1.272814 6.637622 55 60 -0.318204 9.013107 56 59 -0.318204 5.211745 56 60 -1.298586 6.353681 56 61 -0.636407 8.507829 57 60 -0.636407 5.386425 57 61 -0.336670 5.764613 57 62 -1.591018 7.049367 58 61 -0.318204 5.419610 58 62 -1.272814 4.445314 58 63 -0.645285 5.045262 E14FAC = 1.000000 Native Contacts 151 1 5 7.444502 1 6 10.340946 2 5 5.907588 2 6 6.966370 2 7 10.100623 2 34 8.997794 2 45 12.597421 2 48 12.961171 2 59 6.457544 2 60 6.734951 3 6 6.255654 3 7 7.425409 4 8 7.204807 5 9 7.442360 5 58 10.264328 6 10 7.368608 6 11 10.295412 6 20 11.748499 6 34 9.753467 6 35 8.245970 6 48 10.306520 6 52 9.260894 6 59 8.648498 7 10 6.434785 7 11 7.449695 7 12 10.453506 7 17 10.419955 7 35 7.771466 8 11 6.481841 8 12 7.676744 9 12 6.040408 9 13 7.512014 9 15 10.325749 9 52 7.444708 9 54 10.407922 9 58 13.511734 10 14 7.334570 10 15 6.005159 10 16 8.308594 10 17 9.615692 10 20 8.712905 10 35 12.871798 10 52 7.745082 11 14 5.853644 11 15 6.847932 13 52 9.112754 15 19 6.884113 15 20 7.357110 16 19 6.515220 16 20 7.664860 17 21 7.303643 17 28 7.789722 17 31 7.619006 17 32 8.693605 17 35 11.037296 18 22 7.660784 18 28 6.709141 19 23 7.497982 19 24 10.406497 20 23 6.063288 20 24 7.335811 20 25 9.971956 20 26 10.312224 20 31 9.168002 20 48 10.053421 20 51 8.913570 20 52 10.199560 21 24 6.221473 21 25 6.876857 21 26 6.077782 21 27 6.847082 21 31 7.522361 22 26 7.580686 23 51 7.654658 24 44 8.774891 24 47 6.752290 24 48 7.054205 24 51 7.873507 26 30 8.024033 26 31 9.251125 26 43 11.913149 26 44 9.734324 27 30 6.358184 27 31 8.182981 27 32 10.710497 28 31 6.429308 28 32 7.702378 28 33 10.654583 29 32 5.923986 29 33 7.371223 29 34 10.397822 30 33 6.221810 30 34 7.618560 30 35 10.490557 30 44 11.966784 31 34 6.281743 31 35 7.515440 31 36 10.388002 31 44 12.633923 32 35 6.150184 32 36 7.319068 32 38 10.167328 32 39 11.131644 33 37 7.382839 33 38 5.861857 33 39 7.025808 33 40 10.710395 34 37 6.159016 34 38 6.805165 34 39 5.914780 34 42 9.564264 34 44 13.321579 34 48 13.029752 41 45 8.570118 41 60 10.116086 42 45 7.070506 42 46 11.386523 43 47 10.836358 43 48 11.448268 44 47 6.481435 44 48 7.307417 44 49 10.503827 45 48 5.942366 45 49 7.396698 45 60 10.993831 46 50 7.630920 47 51 7.420621 47 52 10.343350 48 51 6.320975 48 52 7.458628 48 53 10.210956 48 59 10.684844 49 52 6.287837 49 54 5.927780 49 56 6.560558 49 59 8.595631 52 59 11.377698 54 58 8.221621 54 59 8.818916 55 58 6.459967 55 59 7.965146 55 60 10.815728 56 59 6.254094 56 60 7.624417 56 61 10.209395 57 60 6.463710 57 61 6.917536 57 62 8.459240 58 61 6.503532 58 62 5.334377 58 63 6.054314 Running Averages and Errors from 1 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 100.0000 0 Temperature_av: 338.7518 0.0000 0 Density_av: 0.0411 0.0000 0 Total energy_av: 566.9220 0.0000 0 Total energy_av (shifted): 566.9220 0.0000 0 Total kinetic energy_av: 266.1612 0.0000 0 Total potential energy_av: 300.7607 0.0000 0 Total pot. energy_av (shifted): 300.7607 0.0000 0 Nonbonded energy_av: -142.7695 0.0000 0 Nonbonded energy_av (shifted): -142.7695 0.0000 0 Bond energy_av: 93.8032 0.0000 0 Bend energy_av: 84.5060 0.0000 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 265.2210 0.0000 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 4.227067 0.0000 Running Averages and Errors from 2 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 200.0000 0 Temperature_av: 341.0510 2.2991 0 Density_av: 0.0411 0.0000 0 Total energy_av: 569.8880 2.9660 0 Total energy_av (shifted): 569.8880 2.9660 0 Total kinetic energy_av: 267.9677 1.8065 0 Total potential energy_av: 301.9202 1.1595 0 Total pot. energy_av (shifted): 301.9202 1.1595 0 Nonbonded energy_av: -143.1156 0.3461 0 Nonbonded energy_av (shifted): -143.1156 0.3461 0 Bond energy_av: 92.3570 1.4462 0 Bend energy_av: 85.5149 1.0089 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 267.1639 1.9429 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 5.211841 0.9848 Running Averages and Errors from 3 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 300.0000 0 Temperature_av: 338.6500 2.7435 0 Density_av: 0.0411 0.0000 0 Total energy_av: 572.4144 3.0521 0 Total energy_av (shifted): 572.4144 3.0521 0 Total kinetic energy_av: 266.0812 2.1556 0 Total potential energy_av: 306.3332 4.4634 0 Total pot. energy_av (shifted): 306.3332 4.4634 0 Nonbonded energy_av: -137.1272 5.9917 0 Nonbonded energy_av (shifted): -137.1272 5.9917 0 Bond energy_av: 91.1300 1.4842 0 Bend energy_av: 85.2367 0.6455 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 267.0936 1.1239 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 4.021317 1.3193 Running Averages and Errors from 4 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 400.0000 0 Temperature_av: 335.9150 3.3532 0 Density_av: 0.0411 0.0000 0 Total energy_av: 567.3963 5.4625 0 Total energy_av (shifted): 567.3963 5.4625 0 Total kinetic energy_av: 263.9323 2.6346 0 Total potential energy_av: 303.4640 4.2653 0 Total pot. energy_av (shifted): 303.4640 4.2653 0 Nonbonded energy_av: -138.5151 4.4583 0 Nonbonded energy_av (shifted): -138.5151 4.4583 0 Bond energy_av: 90.5142 1.2168 0 Bend energy_av: 84.7164 0.6921 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 266.7484 0.8665 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 3.968016 0.9344 Running Averages and Errors from 5 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 500.0000 0 Temperature_av: 332.6582 4.1657 0 Density_av: 0.0411 0.0000 0 Total energy_av: 563.0257 6.0832 0 Total energy_av (shifted): 563.0257 6.0832 0 Total kinetic energy_av: 261.3734 3.2730 0 Total potential energy_av: 301.6523 3.7680 0 Total pot. energy_av (shifted): 301.6523 3.7680 0 Nonbonded energy_av: -138.0346 3.4867 0 Nonbonded energy_av (shifted): -138.0346 3.4867 0 Bond energy_av: 89.1948 1.6215 0 Bend energy_av: 84.1958 0.7473 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 266.2964 0.8092 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 3.476560 0.8749 Running Averages and Errors from 6 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 600.0000 0 Temperature_av: 330.1178 4.2452 0 Density_av: 0.0411 0.0000 0 Total energy_av: 559.1112 6.3240 0 Total energy_av (shifted): 559.1112 6.3240 0 Total kinetic energy_av: 259.3774 3.3355 0 Total potential energy_av: 299.7338 3.6258 0 Total pot. energy_av (shifted): 299.7338 3.6258 0 Nonbonded energy_av: -138.0641 2.8470 0 Nonbonded energy_av (shifted): -138.0641 2.8470 0 Bond energy_av: 88.4472 1.5204 0 Bend energy_av: 83.5469 0.8907 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 265.8038 0.8241 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 3.580466 0.7219 Running Averages and Errors from 7 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 700.0000 0 Temperature_av: 329.4593 3.6478 0 Density_av: 0.0411 0.0000 0 Total energy_av: 560.4311 5.5054 0 Total energy_av (shifted): 560.4311 5.5054 0 Total kinetic energy_av: 258.8600 2.8661 0 Total potential energy_av: 301.5711 3.5729 0 Total pot. energy_av (shifted): 301.5711 3.5729 0 Nonbonded energy_av: -136.1438 3.0785 0 Nonbonded energy_av (shifted): -136.1438 3.0785 0 Bond energy_av: 88.2594 1.2987 0 Bend energy_av: 83.3825 0.7705 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 266.0730 0.7467 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 3.391441 0.6387 Running Averages and Errors from 8 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 800.0000 0 Temperature_av: 330.0404 3.2121 0 Density_av: 0.0411 nan 0 Total energy_av: 564.5467 6.2984 0 Total energy_av (shifted): 564.5467 6.2984 0 Total kinetic energy_av: 259.3166 2.5238 0 Total potential energy_av: 305.2301 4.7919 0 Total pot. energy_av (shifted): 305.2301 4.7919 0 Nonbonded energy_av: -133.4082 3.8199 0 Nonbonded energy_av (shifted): -133.4082 3.8199 0 Bond energy_av: 88.8968 1.2927 0 Bend energy_av: 83.3182 0.6704 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 266.4233 0.7355 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 3.186653 0.5898 Running Averages and Errors from 9 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 900.0000 0 Temperature_av: 331.1687 3.0492 0 Density_av: 0.0411 nan 0 Total energy_av: 570.1012 7.8553 0 Total energy_av (shifted): 570.1012 7.8553 0 Total kinetic energy_av: 260.2031 2.3958 0 Total potential energy_av: 309.8981 6.2968 0 Total pot. energy_av (shifted): 309.8981 6.2968 0 Nonbonded energy_av: -130.6072 4.3811 0 Nonbonded energy_av (shifted): -130.6072 4.3811 0 Bond energy_av: 89.5900 1.3343 0 Bend energy_av: 83.3748 0.5939 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 267.5405 1.2918 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 3.083650 0.5303 Running Averages and Errors from 10 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1000.0000 0 Temperature_av: 332.7592 3.1572 0 Density_av: 0.0411 nan 0 Total energy_av: 575.6851 8.9747 0 Total energy_av (shifted): 575.6851 8.9747 0 Total kinetic energy_av: 261.4528 2.4806 0 Total potential energy_av: 314.2324 7.1068 0 Total pot. energy_av (shifted): 314.2324 7.1068 0 Nonbonded energy_av: -128.0876 4.6588 0 Nonbonded energy_av (shifted): -128.0876 4.6588 0 Bond energy_av: 90.3062 1.3918 0 Bend energy_av: 83.6982 0.6219 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.3157 1.3914 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.966626 0.4885 Running Averages and Errors from 11 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1100.0000 0 Temperature_av: 333.8216 3.0470 0 Density_av: 0.0411 nan 0 Total energy_av: 578.9071 8.7340 0 Total energy_av (shifted): 578.9071 8.7340 0 Total kinetic energy_av: 262.2875 2.3941 0 Total potential energy_av: 316.6195 6.8572 0 Total pot. energy_av (shifted): 316.6195 6.8572 0 Nonbonded energy_av: -126.9876 4.3552 0 Nonbonded energy_av (shifted): -126.9876 4.3552 0 Bond energy_av: 90.6996 1.3190 0 Bend energy_av: 84.0511 0.6641 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.8564 1.3698 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.869829 0.4524 Running Averages and Errors from 12 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1200.0000 0 Temperature_av: 333.2441 2.8408 0 Density_av: 0.0411 nan 0 Total energy_av: 577.3860 8.1168 0 Total energy_av (shifted): 577.3860 8.1168 0 Total kinetic energy_av: 261.8338 2.2321 0 Total potential energy_av: 315.5522 6.3501 0 Total pot. energy_av (shifted): 315.5522 6.3501 0 Nonbonded energy_av: -127.7857 4.0550 0 Nonbonded energy_av (shifted): -127.7857 4.0550 0 Bond energy_av: 90.5209 1.2173 0 Bend energy_av: 83.8513 0.6383 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9656 1.2552 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 3.025770 0.4414 Running Averages and Errors from 13 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1300.0000 0 Temperature_av: 331.8026 2.9844 0 Density_av: 0.0411 nan 0 Total energy_av: 574.7342 7.9233 0 Total energy_av (shifted): 574.7342 7.9233 0 Total kinetic energy_av: 260.7012 2.3449 0 Total potential energy_av: 314.0330 6.0356 0 Total pot. energy_av (shifted): 314.0330 6.0356 0 Nonbonded energy_av: -128.2457 3.7584 0 Nonbonded energy_av (shifted): -128.2457 3.7584 0 Bond energy_av: 90.1478 1.1803 0 Bend energy_av: 83.3318 0.7840 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.7992 1.1666 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.931705 0.4168 Running Averages and Errors from 14 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1400.0000 0 Temperature_av: 330.7187 2.9680 0 Density_av: 0.0411 nan 0 Total energy_av: 571.9708 7.8388 0 Total energy_av (shifted): 571.9708 7.8388 0 Total kinetic energy_av: 259.8496 2.3320 0 Total potential energy_av: 312.1213 5.9058 0 Total pot. energy_av (shifted): 312.1213 5.9058 0 Nonbonded energy_av: -129.1242 3.5887 0 Nonbonded energy_av (shifted): -129.1242 3.5887 0 Bond energy_av: 89.7910 1.1495 0 Bend energy_av: 83.0671 0.7726 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.3873 1.1559 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 3.097001 0.4198 Running Averages and Errors from 15 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1500.0000 0 Temperature_av: 329.8081 2.9093 0 Density_av: 0.0411 nan 0 Total energy_av: 570.7692 7.3958 0 Total energy_av (shifted): 570.7692 7.3958 0 Total kinetic energy_av: 259.1341 2.2858 0 Total potential energy_av: 311.6351 5.5195 0 Total pot. energy_av (shifted): 311.6351 5.5195 0 Nonbonded energy_av: -129.2084 3.3420 0 Nonbonded energy_av (shifted): -129.2084 3.3420 0 Bond energy_av: 89.6185 1.0839 0 Bend energy_av: 82.7727 0.7772 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.4523 1.0781 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 3.053814 0.3932 Running Averages and Errors from 16 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1600.0000 0 Temperature_av: 329.7195 2.7228 0 Density_av: 0.0411 nan 0 Total energy_av: 570.8806 6.9190 0 Total energy_av (shifted): 570.8806 6.9190 0 Total kinetic energy_av: 259.0644 2.1393 0 Total potential energy_av: 311.8162 5.1662 0 Total pot. energy_av (shifted): 311.8162 5.1662 0 Nonbonded energy_av: -128.9602 3.1360 0 Nonbonded energy_av (shifted): -128.9602 3.1360 0 Bond energy_av: 89.7070 1.0178 0 Bend energy_av: 82.6106 0.7448 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.4588 1.0085 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 3.017569 0.3696 Running Averages and Errors from 17 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1700.0000 0 Temperature_av: 330.1711 2.5972 0 Density_av: 0.0411 nan 0 Total energy_av: 572.6310 6.7308 0 Total energy_av (shifted): 572.6310 6.7308 0 Total kinetic energy_av: 259.4193 2.0407 0 Total potential energy_av: 313.2117 5.0494 0 Total pot. energy_av (shifted): 313.2117 5.0494 0 Nonbonded energy_av: -128.1582 3.0530 0 Nonbonded energy_av (shifted): -128.1582 3.0530 0 Bond energy_av: 89.9926 0.9978 0 Bend energy_av: 82.5090 0.7070 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.8683 1.0320 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.983543 0.3488 Running Averages and Errors from 18 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1800.0000 0 Temperature_av: 330.6640 2.4978 0 Density_av: 0.0411 0.0000 0 Total energy_av: 574.2390 6.5465 0 Total energy_av (shifted): 574.2390 6.5465 0 Total kinetic energy_av: 259.8065 1.9625 0 Total potential energy_av: 314.4325 4.9147 0 Total pot. energy_av (shifted): 314.4325 4.9147 0 Nonbonded energy_av: -127.4641 2.9609 0 Nonbonded energy_av (shifted): -127.4641 2.9609 0 Bond energy_av: 90.2653 0.9794 0 Bend energy_av: 82.4794 0.6672 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1518 1.0134 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 3.099420 0.3487 Running Averages and Errors from 19 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1900.0000 0 Temperature_av: 331.2125 2.4255 0 Density_av: 0.0411 0.0000 0 Total energy_av: 576.3485 6.5418 0 Total energy_av (shifted): 576.3485 6.5418 0 Total kinetic energy_av: 260.2375 1.9057 0 Total potential energy_av: 316.1110 4.9426 0 Total pot. energy_av (shifted): 316.1110 4.9426 0 Nonbonded energy_av: -126.3873 3.0006 0 Nonbonded energy_av (shifted): -126.3873 3.0006 0 Bond energy_av: 90.4707 0.9489 0 Bend energy_av: 82.5245 0.6327 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.5031 1.0209 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 3.027973 0.3375 Running Averages and Errors from 20 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2000.0000 0 Temperature_av: 331.0507 2.3067 0 Density_av: 0.0411 0.0000 0 Total energy_av: 576.8336 6.2250 0 Total energy_av (shifted): 576.8336 6.2250 0 Total kinetic energy_av: 260.1104 1.8124 0 Total potential energy_av: 316.7232 4.7287 0 Total pot. energy_av (shifted): 316.7232 4.7287 0 Nonbonded energy_av: -126.0453 2.8671 0 Nonbonded energy_av (shifted): -126.0453 2.8671 0 Bond energy_av: 90.6700 0.9220 0 Bend energy_av: 82.4742 0.6024 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.6243 0.9761 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.961562 0.3270 Running Averages and Errors from 21 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2100.0000 0 Temperature_av: 330.7077 2.2208 0 Density_av: 0.0411 0.0000 0 Total energy_av: 576.8883 5.9214 0 Total energy_av (shifted): 576.8883 5.9214 0 Total kinetic energy_av: 259.8409 1.7449 0 Total potential energy_av: 317.0474 4.5096 0 Total pot. energy_av (shifted): 317.0474 4.5096 0 Nonbonded energy_av: -125.7543 2.7426 0 Nonbonded energy_av (shifted): -125.7543 2.7426 0 Bond energy_av: 90.6683 0.8770 0 Bend energy_av: 82.3843 0.5800 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.7492 0.9368 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.901067 0.3168 Running Averages and Errors from 22 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2200.0000 0 Temperature_av: 330.3615 2.1455 0 Density_av: 0.0411 0.0000 0 Total energy_av: 577.1379 5.6514 0 Total energy_av (shifted): 577.1379 5.6514 0 Total kinetic energy_av: 259.5689 1.6858 0 Total potential energy_av: 317.5690 4.3313 0 Total pot. energy_av (shifted): 317.5690 4.3313 0 Nonbonded energy_av: -125.1752 2.6783 0 Nonbonded energy_av (shifted): -125.1752 2.6783 0 Bond energy_av: 90.5951 0.8394 0 Bend energy_av: 82.3067 0.5584 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.8424 0.8981 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.829161 0.3105 Running Averages and Errors from 23 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2300.0000 0 Temperature_av: 330.4900 2.0542 0 Density_av: 0.0411 0.0000 0 Total energy_av: 577.7571 5.4354 0 Total energy_av (shifted): 577.7571 5.4354 0 Total kinetic energy_av: 259.6698 1.6140 0 Total potential energy_av: 318.0872 4.1710 0 Total pot. energy_av (shifted): 318.0872 4.1710 0 Nonbonded energy_av: -124.9061 2.5733 0 Nonbonded energy_av (shifted): -124.9061 2.5733 0 Bond energy_av: 90.6403 0.8034 0 Bend energy_av: 82.3256 0.5339 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 270.0274 0.8778 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.758611 0.3050 Running Averages and Errors from 24 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2400.0000 0 Temperature_av: 330.8792 2.0049 0 Density_av: 0.0411 0.0000 0 Total energy_av: 578.8782 5.3234 0 Total energy_av (shifted): 578.8782 5.3234 0 Total kinetic energy_av: 259.9757 1.5752 0 Total potential energy_av: 318.9026 4.0758 0 Total pot. energy_av (shifted): 318.9026 4.0758 0 Nonbonded energy_av: -124.4506 2.5055 0 Nonbonded energy_av (shifted): -124.4506 2.5055 0 Bond energy_av: 90.7789 0.7816 0 Bend energy_av: 82.3852 0.5146 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 270.1890 0.8559 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.687420 0.3006 Running Averages and Errors from 25 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2500.0000 0 Temperature_av: 331.5872 2.0492 0 Density_av: 0.0411 0.0000 0 Total energy_av: 579.9644 5.2203 0 Total energy_av (shifted): 579.9644 5.2203 0 Total kinetic energy_av: 260.5319 1.6101 0 Total potential energy_av: 319.4325 3.9451 0 Total pot. energy_av (shifted): 319.4325 3.9451 0 Nonbonded energy_av: -124.4637 2.4033 0 Nonbonded energy_av (shifted): -124.4637 2.4033 0 Bond energy_av: 91.0680 0.8035 0 Bend energy_av: 82.5589 0.5233 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 270.2693 0.8248 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.650889 0.2906 Running Averages and Errors from 26 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2600.0000 0 Temperature_av: 331.9206 1.9968 0 Density_av: 0.0411 0.0000 0 Total energy_av: 580.0727 5.0167 0 Total energy_av (shifted): 580.0727 5.0167 0 Total kinetic energy_av: 260.7939 1.5689 0 Total potential energy_av: 319.2788 3.7935 0 Total pot. energy_av (shifted): 319.2788 3.7935 0 Nonbonded energy_av: -124.6677 2.3180 0 Nonbonded energy_av (shifted): -124.6677 2.3180 0 Bond energy_av: 91.1356 0.7749 0 Bend energy_av: 82.5887 0.5036 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 270.2222 0.7939 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.725618 0.2890 Running Averages and Errors from 27 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2700.0000 0 Temperature_av: 332.0356 1.9249 0 Density_av: 0.0411 0.0000 0 Total energy_av: 580.3059 4.8329 0 Total energy_av (shifted): 580.3059 4.8329 0 Total kinetic energy_av: 260.8842 1.5124 0 Total potential energy_av: 319.4217 3.6531 0 Total pot. energy_av (shifted): 319.4217 3.6531 0 Nonbonded energy_av: -124.5590 2.2331 0 Nonbonded energy_av (shifted): -124.5590 2.2331 0 Bond energy_av: 91.1351 0.7456 0 Bend energy_av: 82.6127 0.4852 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 270.2329 0.7640 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.700730 0.2792 Running Averages and Errors from 28 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2800.0000 0 Temperature_av: 331.3465 1.9787 0 Density_av: 0.0411 0.0000 0 Total energy_av: 578.7706 4.9037 0 Total energy_av (shifted): 578.7706 4.9037 0 Total kinetic energy_av: 260.3428 1.5547 0 Total potential energy_av: 318.4278 3.6578 0 Total pot. energy_av (shifted): 318.4278 3.6578 0 Nonbonded energy_av: -125.0979 2.2183 0 Nonbonded energy_av (shifted): -125.0979 2.2183 0 Bond energy_av: 90.9303 0.7472 0 Bend energy_av: 82.4853 0.4846 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 270.1101 0.7464 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.836310 0.3013 Running Averages and Errors from 29 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2900.0000 0 Temperature_av: 330.8032 1.9850 0 Density_av: 0.0411 0.0000 0 Total energy_av: 577.2865 4.9589 0 Total energy_av (shifted): 577.2865 4.9589 0 Total kinetic energy_av: 259.9160 1.5597 0 Total potential energy_av: 317.3705 3.6844 0 Total pot. energy_av (shifted): 317.3705 3.6844 0 Nonbonded energy_av: -125.6303 2.2057 0 Nonbonded energy_av (shifted): -125.6303 2.2057 0 Bond energy_av: 90.6781 0.7638 0 Bend energy_av: 82.3620 0.4836 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.9607 0.7355 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.809781 0.2919 Running Averages and Errors from 30 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3000.0000 0 Temperature_av: 330.5031 1.9411 0 Density_av: 0.0411 0.0000 0 Total energy_av: 575.9713 4.9680 0 Total energy_av (shifted): 575.9713 4.9680 0 Total kinetic energy_av: 259.6801 1.5251 0 Total potential energy_av: 316.2912 3.7195 0 Total pot. energy_av (shifted): 316.2912 3.7195 0 Nonbonded energy_av: -126.2831 2.2287 0 Nonbonded energy_av (shifted): -126.2831 2.2287 0 Bond energy_av: 90.4752 0.7652 0 Bend energy_av: 82.3434 0.4675 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.7557 0.7396 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.856132 0.2858 Running Averages and Errors from 31 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3100.0000 0 Temperature_av: 330.4095 1.8798 0 Density_av: 0.0411 0.0000 0 Total energy_av: 575.0617 4.8904 0 Total energy_av (shifted): 575.0617 4.8904 0 Total kinetic energy_av: 259.6066 1.4769 0 Total potential energy_av: 315.4551 3.6934 0 Total pot. energy_av (shifted): 315.4551 3.6934 0 Nonbonded energy_av: -126.8838 2.2377 0 Nonbonded energy_av (shifted): -126.8838 2.2377 0 Bond energy_av: 90.3427 0.7519 0 Bend energy_av: 82.3816 0.4538 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.6147 0.7291 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.918109 0.2833 Running Averages and Errors from 32 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3200.0000 0 Temperature_av: 330.3457 1.8212 0 Density_av: 0.0411 0.0000 0 Total energy_av: 574.2978 4.7963 0 Total energy_av (shifted): 574.2978 4.7963 0 Total kinetic energy_av: 259.5564 1.4309 0 Total potential energy_av: 314.7414 3.6466 0 Total pot. energy_av (shifted): 314.7414 3.6466 0 Nonbonded energy_av: -127.4711 2.2448 0 Nonbonded energy_av (shifted): -127.4711 2.2448 0 Bond energy_av: 90.2946 0.7296 0 Bend energy_av: 82.3794 0.4394 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.5386 0.7100 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.938874 0.2751 Running Averages and Errors from 33 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3300.0000 0 Temperature_av: 330.3996 1.7660 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.7128 4.6854 0 Total energy_av (shifted): 573.7128 4.6854 0 Total kinetic energy_av: 259.5988 1.3875 0 Total potential energy_av: 314.1140 3.5897 0 Total pot. energy_av (shifted): 314.1140 3.5897 0 Nonbonded energy_av: -127.9684 2.2318 0 Nonbonded energy_av (shifted): -127.9684 2.2318 0 Bond energy_av: 90.2799 0.7073 0 Bend energy_av: 82.3479 0.4270 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.4546 0.6933 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.898619 0.2696 Running Averages and Errors from 34 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3400.0000 0 Temperature_av: 330.2374 1.7209 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.4137 4.5553 0 Total energy_av (shifted): 573.4137 4.5553 0 Total kinetic energy_av: 259.4714 1.3521 0 Total potential energy_av: 313.9423 3.4867 0 Total pot. energy_av (shifted): 313.9423 3.4867 0 Nonbonded energy_av: -128.0325 2.1662 0 Nonbonded energy_av (shifted): -128.0325 2.1662 0 Bond energy_av: 90.1772 0.6939 0 Bend energy_av: 82.3650 0.4146 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.4326 0.6729 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.864985 0.2637 Running Averages and Errors from 35 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3500.0000 0 Temperature_av: 330.1628 1.6727 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.1613 4.4304 0 Total energy_av (shifted): 573.1613 4.4304 0 Total kinetic energy_av: 259.4128 1.3142 0 Total potential energy_av: 313.7486 3.3912 0 Total pot. energy_av (shifted): 313.7486 3.3912 0 Nonbonded energy_av: -128.1006 2.1045 0 Nonbonded energy_av (shifted): -128.1006 2.1045 0 Bond energy_av: 90.1213 0.6760 0 Bend energy_av: 82.3477 0.4030 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3801 0.6555 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.827541 0.2588 Running Averages and Errors from 36 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3600.0000 0 Temperature_av: 330.0336 1.6307 0 Density_av: 0.0411 0.0000 0 Total energy_av: 572.9983 4.3087 0 Total energy_av (shifted): 572.9983 4.3087 0 Total kinetic energy_av: 259.3112 1.2812 0 Total potential energy_av: 313.6871 3.2962 0 Total pot. energy_av (shifted): 313.6871 3.2962 0 Nonbonded energy_av: -128.0139 2.0470 0 Nonbonded energy_av (shifted): -128.0139 2.0470 0 Bond energy_av: 90.1265 0.6570 0 Bend energy_av: 82.3006 0.3945 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2739 0.6458 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.775007 0.2570 Running Averages and Errors from 37 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3700.0000 0 Temperature_av: 330.2613 1.6023 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.4546 4.2154 0 Total energy_av (shifted): 573.4546 4.2154 0 Total kinetic energy_av: 259.4902 1.2589 0 Total potential energy_av: 313.9644 3.2178 0 Total pot. energy_av (shifted): 313.9644 3.2178 0 Nonbonded energy_av: -127.8586 1.9970 0 Nonbonded energy_av (shifted): -127.8586 1.9970 0 Bond energy_av: 90.1978 0.6430 0 Bend energy_av: 82.3660 0.3892 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2592 0.6283 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.731250 0.2537 Running Averages and Errors from 38 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3800.0000 0 Temperature_av: 330.6372 1.6042 0 Density_av: 0.0411 0.0000 0 Total energy_av: 574.1332 4.1587 0 Total energy_av (shifted): 574.1332 4.1587 0 Total kinetic energy_av: 259.7855 1.2604 0 Total potential energy_av: 314.3477 3.1554 0 Total pot. energy_av (shifted): 314.3477 3.1554 0 Nonbonded energy_av: -127.7275 1.9481 0 Nonbonded energy_av (shifted): -127.7275 1.9481 0 Bond energy_av: 90.3280 0.6392 0 Bend energy_av: 82.4468 0.3873 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3004 0.6130 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.679586 0.2523 Running Averages and Errors from 39 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3900.0000 0 Temperature_av: 331.0250 1.6099 0 Density_av: 0.0411 0.0000 0 Total energy_av: 575.0296 4.1487 0 Total energy_av (shifted): 575.0296 4.1487 0 Total kinetic energy_av: 260.0902 1.2649 0 Total potential energy_av: 314.9394 3.1298 0 Total pot. energy_av (shifted): 314.9394 3.1298 0 Nonbonded energy_av: -127.4029 1.9251 0 Nonbonded energy_av (shifted): -127.4029 1.9251 0 Bond energy_av: 90.4353 0.6318 0 Bend energy_av: 82.5439 0.3896 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3631 0.6003 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.645220 0.2481 Running Averages and Errors from 40 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4000.0000 0 Temperature_av: 331.0799 1.5701 0 Density_av: 0.0411 0.0000 0 Total energy_av: 575.3590 4.0570 0 Total energy_av (shifted): 575.3590 4.0570 0 Total kinetic energy_av: 260.1334 1.2337 0 Total potential energy_av: 315.2256 3.0640 0 Total pot. energy_av (shifted): 315.2256 3.0640 0 Nonbonded energy_av: -127.1788 1.8897 0 Nonbonded energy_av (shifted): -127.1788 1.8897 0 Bond energy_av: 90.5326 0.6234 0 Bend energy_av: 82.4917 0.3833 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3801 0.5854 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.610751 0.2443 Running Averages and Errors from 41 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4100.0000 0 Temperature_av: 331.0301 1.5322 0 Density_av: 0.0411 0.0000 0 Total energy_av: 575.1374 3.9630 0 Total energy_av (shifted): 575.1374 3.9630 0 Total kinetic energy_av: 260.0942 1.2038 0 Total potential energy_av: 315.0433 2.9939 0 Total pot. energy_av (shifted): 315.0433 2.9939 0 Nonbonded energy_av: -127.2362 1.8439 0 Nonbonded energy_av (shifted): -127.2362 1.8439 0 Bond energy_av: 90.4903 0.6095 0 Bend energy_av: 82.5052 0.3740 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2839 0.5789 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.589579 0.2392 Running Averages and Errors from 42 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4200.0000 0 Temperature_av: 330.6273 1.5485 0 Density_av: 0.0411 0.0000 0 Total energy_av: 574.2185 3.9752 0 Total energy_av (shifted): 574.2185 3.9752 0 Total kinetic energy_av: 259.7777 1.2167 0 Total potential energy_av: 314.4408 2.9832 0 Total pot. energy_av (shifted): 314.4408 2.9832 0 Nonbonded energy_av: -127.5245 1.8224 0 Nonbonded energy_av (shifted): -127.5245 1.8224 0 Bond energy_av: 90.3896 0.6033 0 Bend energy_av: 82.4174 0.3755 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1583 0.5788 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.569457 0.2343 Running Averages and Errors from 43 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4300.0000 0 Temperature_av: 330.2401 1.5609 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.4611 3.9548 0 Total energy_av (shifted): 573.4611 3.9548 0 Total kinetic energy_av: 259.4735 1.2264 0 Total potential energy_av: 313.9876 2.9480 0 Total pot. energy_av (shifted): 313.9876 2.9480 0 Nonbonded energy_av: -127.6506 1.7840 0 Nonbonded energy_av (shifted): -127.6506 1.7840 0 Bond energy_av: 90.2384 0.6082 0 Bend energy_av: 82.3786 0.3687 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0212 0.5816 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.566023 0.2288 Running Averages and Errors from 44 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4400.0000 0 Temperature_av: 330.0421 1.5378 0 Density_av: 0.0411 0.0000 0 Total energy_av: 572.7743 3.9245 0 Total energy_av (shifted): 572.7743 3.9245 0 Total kinetic energy_av: 259.3179 1.2083 0 Total potential energy_av: 313.4564 2.9288 0 Total pot. energy_av (shifted): 313.4564 2.9288 0 Nonbonded energy_av: -127.9633 1.7708 0 Nonbonded energy_av (shifted): -127.9633 1.7708 0 Bond energy_av: 90.1867 0.5964 0 Bend energy_av: 82.3499 0.3613 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.8831 0.5847 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.590315 0.2249 Running Averages and Errors from 45 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4500.0000 0 Temperature_av: 329.9668 1.5051 0 Density_av: 0.0411 0.0000 0 Total energy_av: 572.4874 3.8470 0 Total energy_av (shifted): 572.4874 3.8470 0 Total kinetic energy_av: 259.2587 1.1826 0 Total potential energy_av: 313.2286 2.8721 0 Total pot. energy_av (shifted): 313.2286 2.8721 0 Nonbonded energy_av: -128.1066 1.7369 0 Nonbonded energy_av (shifted): -128.1066 1.7369 0 Bond energy_av: 90.1765 0.5831 0 Bend energy_av: 82.3386 0.3534 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.8202 0.5750 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.619857 0.2218 Running Averages and Errors from 46 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4600.0000 0 Temperature_av: 330.0109 1.4727 0 Density_av: 0.0411 0.0000 0 Total energy_av: 572.9786 3.7944 0 Total energy_av (shifted): 572.9786 3.7944 0 Total kinetic energy_av: 259.2934 1.1571 0 Total potential energy_av: 313.6852 2.8458 0 Total pot. energy_av (shifted): 313.6852 2.8458 0 Nonbonded energy_av: -127.8104 1.7244 0 Nonbonded energy_av (shifted): -127.8104 1.7244 0 Bond energy_av: 90.2165 0.5717 0 Bend energy_av: 82.3643 0.3466 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9149 0.5703 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.601058 0.2177 Running Averages and Errors from 47 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4700.0000 0 Temperature_av: 330.2904 1.4679 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.4484 3.7424 0 Total energy_av (shifted): 573.4484 3.7424 0 Total kinetic energy_av: 259.5130 1.1533 0 Total potential energy_av: 313.9354 2.7958 0 Total pot. energy_av (shifted): 313.9354 2.7958 0 Nonbonded energy_av: -127.7778 1.6876 0 Nonbonded energy_av (shifted): -127.7778 1.6876 0 Bond energy_av: 90.3218 0.5692 0 Bend energy_av: 82.4124 0.3425 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9789 0.5617 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.656422 0.2201 Running Averages and Errors from 48 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4800.0000 0 Temperature_av: 330.5130 1.4541 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.8577 3.6864 0 Total energy_av (shifted): 573.8577 3.6864 0 Total kinetic energy_av: 259.6879 1.1425 0 Total potential energy_av: 314.1698 2.7470 0 Total pot. energy_av (shifted): 314.1698 2.7470 0 Nonbonded energy_av: -127.6396 1.6578 0 Nonbonded energy_av (shifted): -127.6396 1.6578 0 Bond energy_av: 90.3929 0.5618 0 Bend energy_av: 82.4316 0.3359 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9849 0.5499 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.679965 0.2168 Running Averages and Errors from 49 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4900.0000 0 Temperature_av: 330.5545 1.4247 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.9141 3.6108 0 Total energy_av (shifted): 573.9141 3.6108 0 Total kinetic energy_av: 259.7205 1.1194 0 Total potential energy_av: 314.1936 2.6904 0 Total pot. energy_av (shifted): 314.1936 2.6904 0 Nonbonded energy_av: -127.6015 1.6241 0 Nonbonded energy_av (shifted): -127.6015 1.6241 0 Bond energy_av: 90.4490 0.5530 0 Bend energy_av: 82.4018 0.3303 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9443 0.5401 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.654808 0.2138 Running Averages and Errors from 50 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5000.0000 0 Temperature_av: 330.4786 1.3980 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.6585 3.5471 0 Total energy_av (shifted): 573.6585 3.5471 0 Total kinetic energy_av: 259.6609 1.0984 0 Total potential energy_av: 313.9977 2.6433 0 Total pot. energy_av (shifted): 313.9977 2.6433 0 Nonbonded energy_av: -127.6620 1.5924 0 Nonbonded energy_av (shifted): -127.6620 1.5924 0 Bond energy_av: 90.3820 0.5460 0 Bend energy_av: 82.4076 0.3237 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.8700 0.5344 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.643702 0.2098 Running Averages and Errors from 51 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5100.0000 0 Temperature_av: 330.1690 1.4049 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.1571 3.5128 0 Total energy_av (shifted): 573.1571 3.5128 0 Total kinetic energy_av: 259.4176 1.1038 0 Total potential energy_av: 313.7395 2.6038 0 Total pot. energy_av (shifted): 313.7395 2.6038 0 Nonbonded energy_av: -127.6978 1.5613 0 Nonbonded energy_av (shifted): -127.6978 1.5613 0 Bond energy_av: 90.2484 0.5516 0 Bend energy_av: 82.3587 0.3210 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.8302 0.5253 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.707436 0.2153 Running Averages and Errors from 52 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5200.0000 0 Temperature_av: 330.0743 1.3808 0 Density_av: 0.0411 0.0000 0 Total energy_av: 572.8985 3.4543 0 Total energy_av (shifted): 572.8985 3.4543 0 Total kinetic energy_av: 259.3432 1.0849 0 Total potential energy_av: 313.5552 2.5599 0 Total pot. energy_av (shifted): 313.5552 2.5599 0 Nonbonded energy_av: -127.8249 1.5362 0 Nonbonded energy_av (shifted): -127.8249 1.5362 0 Bond energy_av: 90.2149 0.5419 0 Bend energy_av: 82.3645 0.3148 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.8006 0.5160 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.692840 0.2116 Running Averages and Errors from 53 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5300.0000 0 Temperature_av: 330.1501 1.3566 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.1221 3.3958 0 Total energy_av (shifted): 573.1221 3.3958 0 Total kinetic energy_av: 259.4028 1.0659 0 Total potential energy_av: 313.7193 2.5165 0 Total pot. energy_av (shifted): 313.7193 2.5165 0 Nonbonded energy_av: -127.7190 1.5107 0 Nonbonded energy_av (shifted): -127.7190 1.5107 0 Bond energy_av: 90.2214 0.5316 0 Bend energy_av: 82.4358 0.3169 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.7811 0.5065 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.681166 0.2079 Running Averages and Errors from 54 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5400.0000 0 Temperature_av: 330.3155 1.3415 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.2080 3.3335 0 Total energy_av (shifted): 573.2080 3.3335 0 Total kinetic energy_av: 259.5328 1.0540 0 Total potential energy_av: 313.6753 2.4698 0 Total pot. energy_av (shifted): 313.6753 2.4698 0 Nonbonded energy_av: -127.8214 1.4860 0 Nonbonded energy_av (shifted): -127.8214 1.4860 0 Bond energy_av: 90.2121 0.5218 0 Bend energy_av: 82.5272 0.3242 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.7573 0.4976 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.723600 0.2084 Running Averages and Errors from 55 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5500.0000 0 Temperature_av: 330.3270 1.3170 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.4169 3.2789 0 Total energy_av (shifted): 573.4169 3.2789 0 Total kinetic energy_av: 259.5418 1.0347 0 Total potential energy_av: 313.8752 2.4327 0 Total pot. energy_av (shifted): 313.8752 2.4327 0 Nonbonded energy_av: -127.6484 1.4689 0 Nonbonded energy_av (shifted): -127.6484 1.4689 0 Bond energy_av: 90.2603 0.5145 0 Bend energy_av: 82.5389 0.3184 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.7244 0.4896 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.727880 0.2046 Running Averages and Errors from 56 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5600.0000 0 Temperature_av: 330.1531 1.3049 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.0250 3.2436 0 Total energy_av (shifted): 573.0250 3.2436 0 Total kinetic energy_av: 259.4051 1.0252 0 Total potential energy_av: 313.6199 2.4025 0 Total pot. energy_av (shifted): 313.6199 2.4025 0 Nonbonded energy_av: -127.7462 1.4458 0 Nonbonded energy_av (shifted): -127.7462 1.4458 0 Bond energy_av: 90.1929 0.5097 0 Bend energy_av: 82.4770 0.3188 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.6962 0.4816 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.721205 0.2010 Running Averages and Errors from 57 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5700.0000 0 Temperature_av: 330.0658 1.2847 0 Density_av: 0.0411 0.0000 0 Total energy_av: 572.8914 3.1890 0 Total energy_av (shifted): 572.8914 3.1890 0 Total kinetic energy_av: 259.3365 1.0094 0 Total potential energy_av: 313.5548 2.3609 0 Total pot. energy_av (shifted): 313.5548 2.3609 0 Nonbonded energy_av: -127.7360 1.4202 0 Nonbonded energy_av (shifted): -127.7360 1.4202 0 Bond energy_av: 90.1476 0.5027 0 Bend energy_av: 82.4185 0.3185 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.7247 0.4739 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.720964 0.1974 Running Averages and Errors from 58 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5800.0000 0 Temperature_av: 329.8566 1.2796 0 Density_av: 0.0411 0.0000 0 Total energy_av: 571.9596 3.2692 0 Total energy_av (shifted): 571.9596 3.2692 0 Total kinetic energy_av: 259.1722 1.0054 0 Total potential energy_av: 312.7874 2.4435 0 Total pot. energy_av (shifted): 312.7874 2.4435 0 Nonbonded energy_av: -128.2431 1.4848 0 Nonbonded energy_av (shifted): -128.2431 1.4848 0 Bond energy_av: 90.0697 0.5001 0 Bend energy_av: 82.3281 0.3258 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.6327 0.4747 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.762963 0.1985 Running Averages and Errors from 59 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5900.0000 0 Temperature_av: 329.6615 1.2728 0 Density_av: 0.0411 0.0000 0 Total energy_av: 571.6738 3.2259 0 Total energy_av (shifted): 571.6738 3.2259 0 Total kinetic energy_av: 259.0189 1.0000 0 Total potential energy_av: 312.6550 2.4053 0 Total pot. energy_av (shifted): 312.6550 2.4053 0 Nonbonded energy_av: -128.2653 1.4596 0 Nonbonded energy_av (shifted): -128.2653 1.4596 0 Bond energy_av: 90.0084 0.4953 0 Bend energy_av: 82.2986 0.3216 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.6133 0.4670 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.753046 0.1954 Running Averages and Errors from 60 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6000.0000 0 Temperature_av: 329.5983 1.2530 0 Density_av: 0.0411 0.0000 0 Total energy_av: 571.4905 3.1770 0 Total energy_av (shifted): 571.4905 3.1770 0 Total kinetic energy_av: 258.9692 0.9845 0 Total potential energy_av: 312.5213 2.3687 0 Total pot. energy_av (shifted): 312.5213 2.3687 0 Nonbonded energy_av: -128.3715 1.4390 0 Nonbonded energy_av (shifted): -128.3715 1.4390 0 Bond energy_av: 89.9788 0.4879 0 Bend energy_av: 82.3122 0.3165 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.6018 0.4593 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.742215 0.1924 Running Averages and Errors from 61 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6100.0000 0 Temperature_av: 329.7533 1.2420 0 Density_av: 0.0411 0.0000 0 Total energy_av: 571.5078 3.1246 0 Total energy_av (shifted): 571.5078 3.1246 0 Total kinetic energy_av: 259.0910 0.9758 0 Total potential energy_av: 312.4168 2.3319 0 Total pot. energy_av (shifted): 312.4168 2.3319 0 Nonbonded energy_av: -128.5494 1.4263 0 Nonbonded energy_av (shifted): -128.5494 1.4263 0 Bond energy_av: 89.9999 0.4803 0 Bend energy_av: 82.3497 0.3135 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.6166 0.4519 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.767016 0.1908 Running Averages and Errors from 62 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6200.0000 0 Temperature_av: 330.0729 1.2629 0 Density_av: 0.0411 0.0000 0 Total energy_av: 571.6615 3.0776 0 Total energy_av (shifted): 571.6615 3.0776 0 Total kinetic energy_av: 259.3421 0.9923 0 Total potential energy_av: 312.3193 2.2960 0 Total pot. energy_av (shifted): 312.3193 2.2960 0 Nonbonded energy_av: -128.8601 1.4371 0 Nonbonded energy_av (shifted): -128.8601 1.4371 0 Bond energy_av: 90.0752 0.4784 0 Bend energy_av: 82.4125 0.3147 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.6918 0.4509 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.809903 0.1926 Running Averages and Errors from 63 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6300.0000 0 Temperature_av: 330.2665 1.2577 0 Density_av: 0.0411 0.0000 0 Total energy_av: 572.2792 3.0907 0 Total energy_av (shifted): 572.2792 3.0907 0 Total kinetic energy_av: 259.4943 0.9882 0 Total potential energy_av: 312.7850 2.3068 0 Total pot. energy_av (shifted): 312.7850 2.3068 0 Nonbonded energy_av: -128.5990 1.4381 0 Nonbonded energy_av (shifted): -128.5990 1.4381 0 Bond energy_av: 90.1675 0.4797 0 Bend energy_av: 82.4546 0.3125 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.7618 0.4492 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.793502 0.1902 Running Averages and Errors from 64 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6400.0000 0 Temperature_av: 330.3180 1.2389 0 Density_av: 0.0411 nan 0 Total energy_av: 572.4703 3.0480 0 Total energy_av (shifted): 572.4703 3.0480 0 Total kinetic energy_av: 259.5347 0.9735 0 Total potential energy_av: 312.9356 2.2754 0 Total pot. energy_av (shifted): 312.9356 2.2754 0 Nonbonded energy_av: -128.4868 1.4199 0 Nonbonded energy_av (shifted): -128.4868 1.4199 0 Bond energy_av: 90.1987 0.4732 0 Bend energy_av: 82.4317 0.3085 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.7919 0.4431 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.765029 0.1893 Running Averages and Errors from 65 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6500.0000 0 Temperature_av: 330.2045 1.2250 0 Density_av: 0.0411 nan 0 Total energy_av: 572.3336 3.0039 0 Total energy_av (shifted): 572.3336 3.0039 0 Total kinetic energy_av: 259.4455 0.9625 0 Total potential energy_av: 312.8881 2.2407 0 Total pot. energy_av (shifted): 312.8881 2.2407 0 Nonbonded energy_av: -128.4856 1.3978 0 Nonbonded energy_av (shifted): -128.4856 1.3978 0 Bond energy_av: 90.1942 0.4659 0 Bend energy_av: 82.3841 0.3074 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.7954 0.4363 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.740908 0.1880 Running Averages and Errors from 66 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6600.0000 0 Temperature_av: 329.9465 1.2336 0 Density_av: 0.0411 nan 0 Total energy_av: 572.0186 2.9747 0 Total energy_av (shifted): 572.0186 2.9747 0 Total kinetic energy_av: 259.2428 0.9692 0 Total potential energy_av: 312.7758 2.2093 0 Total pot. energy_av (shifted): 312.7758 2.2093 0 Nonbonded energy_av: -128.4921 1.3765 0 Nonbonded energy_av (shifted): -128.4921 1.3765 0 Bond energy_av: 90.1387 0.4621 0 Bend energy_av: 82.3181 0.3098 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.8111 0.4299 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.719366 0.1863 Running Averages and Errors from 67 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6700.0000 0 Temperature_av: 329.8166 1.2220 0 Density_av: 0.0411 nan 0 Total energy_av: 571.6919 2.9482 0 Total energy_av (shifted): 571.6919 2.9482 0 Total kinetic energy_av: 259.1408 0.9601 0 Total potential energy_av: 312.5511 2.1876 0 Total pot. energy_av (shifted): 312.5511 2.1876 0 Nonbonded energy_av: -128.5788 1.3586 0 Nonbonded energy_av (shifted): -128.5788 1.3586 0 Bond energy_av: 90.0965 0.4571 0 Bend energy_av: 82.2743 0.3083 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.7590 0.4266 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.700354 0.1845 Running Averages and Errors from 68 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6800.0000 0 Temperature_av: 329.8177 1.2038 0 Density_av: 0.0411 nan 0 Total energy_av: 571.7126 2.9046 0 Total energy_av (shifted): 571.7126 2.9046 0 Total kinetic energy_av: 259.1416 0.9459 0 Total potential energy_av: 312.5711 2.1553 0 Total pot. energy_av (shifted): 312.5711 2.1553 0 Nonbonded energy_av: -128.5931 1.3385 0 Nonbonded energy_av (shifted): -128.5931 1.3385 0 Bond energy_av: 90.0813 0.4506 0 Bend energy_av: 82.3071 0.3055 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.7757 0.4207 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.697786 0.1818 Running Averages and Errors from 69 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6900.0000 0 Temperature_av: 329.8151 1.1863 0 Density_av: 0.0411 nan 0 Total energy_av: 571.8429 2.8651 0 Total energy_av (shifted): 571.8429 2.8651 0 Total kinetic energy_av: 259.1396 0.9321 0 Total potential energy_av: 312.7034 2.1280 0 Total pot. energy_av (shifted): 312.7034 2.1280 0 Nonbonded energy_av: -128.4922 1.3228 0 Nonbonded energy_av (shifted): -128.4922 1.3228 0 Bond energy_av: 90.0891 0.4441 0 Bend energy_av: 82.2991 0.3011 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.8074 0.4157 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.700821 0.1792 Running Averages and Errors from 70 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7000.0000 0 Temperature_av: 329.8402 1.1695 0 Density_av: 0.0411 nan 0 Total energy_av: 572.3030 2.8611 0 Total energy_av (shifted): 572.3030 2.8611 0 Total kinetic energy_av: 259.1593 0.9189 0 Total potential energy_av: 313.1437 2.1431 0 Total pot. energy_av (shifted): 313.1437 2.1431 0 Nonbonded energy_av: -128.1857 1.3393 0 Nonbonded energy_av (shifted): -128.1857 1.3393 0 Bond energy_av: 90.1468 0.4415 0 Bend energy_av: 82.2815 0.2973 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9011 0.4203 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.687682 0.1771 Running Averages and Errors from 71 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7100.0000 0 Temperature_av: 329.9742 1.1606 0 Density_av: 0.0411 nan 0 Total energy_av: 572.7715 2.8592 0 Total energy_av (shifted): 572.7715 2.8592 0 Total kinetic energy_av: 259.2645 0.9119 0 Total potential energy_av: 313.5070 2.1437 0 Total pot. energy_av (shifted): 313.5070 2.1437 0 Nonbonded energy_av: -127.9625 1.3391 0 Nonbonded energy_av (shifted): -127.9625 1.3391 0 Bond energy_av: 90.2035 0.4389 0 Bend energy_av: 82.3173 0.2953 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9486 0.4171 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.673336 0.1752 Running Averages and Errors from 72 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7200.0000 0 Temperature_av: 330.0803 1.1493 0 Density_av: 0.0411 nan 0 Total energy_av: 572.9661 2.8259 0 Total energy_av (shifted): 572.9661 2.8259 0 Total kinetic energy_av: 259.3479 0.9030 0 Total potential energy_av: 313.6182 2.1166 0 Total pot. energy_av (shifted): 313.6182 2.1166 0 Nonbonded energy_av: -127.9307 1.3207 0 Nonbonded energy_av (shifted): -127.9307 1.3207 0 Bond energy_av: 90.2603 0.4365 0 Bend energy_av: 82.3145 0.2912 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9741 0.4120 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.694384 0.1740 Running Averages and Errors from 73 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7300.0000 0 Temperature_av: 330.0240 1.1349 0 Density_av: 0.0411 nan 0 Total energy_av: 573.0710 2.7889 0 Total energy_av (shifted): 573.0710 2.7889 0 Total kinetic energy_av: 259.3037 0.8917 0 Total potential energy_av: 313.7673 2.0928 0 Total pot. energy_av (shifted): 313.7673 2.0928 0 Nonbonded energy_av: -127.7856 1.3106 0 Nonbonded energy_av (shifted): -127.7856 1.3106 0 Bond energy_av: 90.2593 0.4305 0 Bend energy_av: 82.2929 0.2879 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0007 0.4072 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.685819 0.1718 Running Averages and Errors from 74 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7400.0000 0 Temperature_av: 329.9532 1.1217 0 Density_av: 0.0411 nan 0 Total energy_av: 573.1125 2.7513 0 Total energy_av (shifted): 573.1125 2.7513 0 Total kinetic energy_av: 259.2481 0.8813 0 Total potential energy_av: 313.8644 2.0666 0 Total pot. energy_av (shifted): 313.8644 2.0666 0 Nonbonded energy_av: -127.6671 1.2982 0 Nonbonded energy_av (shifted): -127.6671 1.2982 0 Bond energy_av: 90.2447 0.4249 0 Bend energy_av: 82.2725 0.2848 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0144 0.4019 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.680518 0.1696 Running Averages and Errors from 75 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7500.0000 0 Temperature_av: 329.9699 1.1067 0 Density_av: 0.0411 nan 0 Total energy_av: 572.9310 2.7204 0 Total energy_av (shifted): 572.9310 2.7204 0 Total kinetic energy_av: 259.2612 0.8696 0 Total potential energy_av: 313.6698 2.0481 0 Total pot. energy_av (shifted): 313.6698 2.0481 0 Nonbonded energy_av: -127.8662 1.2961 0 Nonbonded energy_av (shifted): -127.8662 1.2961 0 Bond energy_av: 90.2536 0.4193 0 Bend energy_av: 82.2780 0.2810 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0045 0.3966 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.745001 0.1793 Running Averages and Errors from 76 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7600.0000 0 Temperature_av: 330.0863 1.0983 0 Density_av: 0.0411 nan 0 Total energy_av: 573.2934 2.7087 0 Total energy_av (shifted): 573.2934 2.7087 0 Total kinetic energy_av: 259.3526 0.8629 0 Total potential energy_av: 313.9408 2.0390 0 Total pot. energy_av (shifted): 313.9408 2.0390 0 Nonbonded energy_av: -127.7041 1.2892 0 Nonbonded energy_av (shifted): -127.7041 1.2892 0 Bond energy_av: 90.2925 0.4155 0 Bend energy_av: 82.3074 0.2788 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0450 0.3935 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.737041 0.1771 Running Averages and Errors from 77 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7700.0000 0 Temperature_av: 330.1906 1.0889 0 Density_av: 0.0411 nan 0 Total energy_av: 573.6436 2.6961 0 Total energy_av (shifted): 573.6436 2.6961 0 Total kinetic energy_av: 259.4346 0.8556 0 Total potential energy_av: 314.2090 2.0302 0 Total pot. energy_av (shifted): 314.2090 2.0302 0 Nonbonded energy_av: -127.5608 1.2804 0 Nonbonded energy_av (shifted): -127.5608 1.2804 0 Bond energy_av: 90.3501 0.4141 0 Bend energy_av: 82.3354 0.2766 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0843 0.3903 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.736574 0.1748 Running Averages and Errors from 78 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7800.0000 0 Temperature_av: 330.1957 1.0749 0 Density_av: 0.0411 nan 0 Total energy_av: 573.6597 2.6614 0 Total energy_av (shifted): 573.6597 2.6614 0 Total kinetic energy_av: 259.4386 0.8445 0 Total potential energy_av: 314.2211 2.0040 0 Total pot. energy_av (shifted): 314.2211 2.0040 0 Nonbonded energy_av: -127.5590 1.2639 0 Nonbonded energy_av (shifted): -127.5590 1.2639 0 Bond energy_av: 90.3815 0.4100 0 Bend energy_av: 82.3072 0.2745 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0914 0.3853 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.791596 0.1811 Running Averages and Errors from 79 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7900.0000 0 Temperature_av: 330.3026 1.0665 0 Density_av: 0.0411 nan 0 Total energy_av: 573.7417 2.6288 0 Total energy_av (shifted): 573.7417 2.6288 0 Total kinetic energy_av: 259.5226 0.8380 0 Total potential energy_av: 314.2191 1.9785 0 Total pot. energy_av (shifted): 314.2191 1.9785 0 Nonbonded energy_av: -127.5760 1.2479 0 Nonbonded energy_av (shifted): -127.5760 1.2479 0 Bond energy_av: 90.3949 0.4050 0 Bend energy_av: 82.3256 0.2716 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0747 0.3808 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.779320 0.1792 Running Averages and Errors from 80 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8000.0000 0 Temperature_av: 330.2636 1.0538 0 Density_av: 0.0411 nan 0 Total energy_av: 573.6036 2.5994 0 Total energy_av (shifted): 573.6036 2.5994 0 Total kinetic energy_av: 259.4919 0.8280 0 Total potential energy_av: 314.1116 1.9566 0 Total pot. energy_av (shifted): 314.1116 1.9566 0 Nonbonded energy_av: -127.6271 1.2332 0 Nonbonded energy_av (shifted): -127.6271 1.2332 0 Bond energy_av: 90.4016 0.3999 0 Bend energy_av: 82.3036 0.2691 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0335 0.3782 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.769808 0.1772 Running Averages and Errors from 81 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8100.0000 0 Temperature_av: 330.0956 1.0542 0 Density_av: 0.0411 nan 0 Total energy_av: 573.4732 2.5704 0 Total energy_av (shifted): 573.4732 2.5704 0 Total kinetic energy_av: 259.3599 0.8283 0 Total potential energy_av: 314.1132 1.9323 0 Total pot. energy_av (shifted): 314.1132 1.9323 0 Nonbonded energy_av: -127.5567 1.2200 0 Nonbonded energy_av (shifted): -127.5567 1.2200 0 Bond energy_av: 90.3504 0.3983 0 Bend energy_av: 82.2707 0.2678 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0489 0.3739 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.758970 0.1753 Running Averages and Errors from 82 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8200.0000 0 Temperature_av: 330.0281 1.0435 0 Density_av: 0.0411 nan 0 Total energy_av: 573.1965 2.5539 0 Total energy_av (shifted): 573.1965 2.5539 0 Total kinetic energy_av: 259.3069 0.8199 0 Total potential energy_av: 313.8897 1.9216 0 Total pot. energy_av (shifted): 313.8897 1.9216 0 Nonbonded energy_av: -127.7267 1.2169 0 Nonbonded energy_av (shifted): -127.7267 1.2169 0 Bond energy_av: 90.3024 0.3963 0 Bend energy_av: 82.2612 0.2647 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0527 0.3693 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.780486 0.1745 Running Averages and Errors from 83 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8300.0000 0 Temperature_av: 330.1002 1.0333 0 Density_av: 0.0411 nan 0 Total energy_av: 573.4395 2.5346 0 Total energy_av (shifted): 573.4395 2.5346 0 Total kinetic energy_av: 259.3635 0.8119 0 Total potential energy_av: 314.0760 1.9074 0 Total pot. energy_av (shifted): 314.0760 1.9074 0 Nonbonded energy_av: -127.6332 1.2058 0 Nonbonded energy_av (shifted): -127.6332 1.2058 0 Bond energy_av: 90.3155 0.3917 0 Bend energy_av: 82.2789 0.2620 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1147 0.3700 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.771369 0.1726 Running Averages and Errors from 84 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8400.0000 0 Temperature_av: 330.2091 1.0268 0 Density_av: 0.0411 nan 0 Total energy_av: 573.5056 2.5051 0 Total energy_av (shifted): 573.5056 2.5051 0 Total kinetic energy_av: 259.4491 0.8067 0 Total potential energy_av: 314.0565 1.8847 0 Total pot. energy_av (shifted): 314.0565 1.8847 0 Nonbonded energy_av: -127.7083 1.1937 0 Nonbonded energy_av (shifted): -127.7083 1.1937 0 Bond energy_av: 90.3339 0.3875 0 Bend energy_av: 82.2951 0.2594 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1358 0.3662 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.807573 0.1744 Running Averages and Errors from 85 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8500.0000 0 Temperature_av: 330.3035 1.0190 0 Density_av: 0.0411 nan 0 Total energy_av: 573.8220 2.4956 0 Total energy_av (shifted): 573.8220 2.4956 0 Total kinetic energy_av: 259.5233 0.8006 0 Total potential energy_av: 314.2987 1.8781 0 Total pot. energy_av (shifted): 314.2987 1.8781 0 Nonbonded energy_av: -127.5984 1.1847 0 Nonbonded energy_av (shifted): -127.5984 1.1847 0 Bond energy_av: 90.3621 0.3839 0 Bend energy_av: 82.3296 0.2587 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2054 0.3685 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.788700 0.1733 Running Averages and Errors from 86 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8600.0000 0 Temperature_av: 330.3725 1.0094 0 Density_av: 0.0411 nan 0 Total energy_av: 573.8090 2.4664 0 Total energy_av (shifted): 573.8090 2.4664 0 Total kinetic energy_av: 259.5775 0.7931 0 Total potential energy_av: 314.2315 1.8573 0 Total pot. energy_av (shifted): 314.2315 1.8573 0 Nonbonded energy_av: -127.7216 1.1773 0 Nonbonded energy_av (shifted): -127.7216 1.1773 0 Bond energy_av: 90.3886 0.3804 0 Bend energy_av: 82.3376 0.2558 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2269 0.3648 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.838325 0.1783 Running Averages and Errors from 87 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8700.0000 0 Temperature_av: 330.2956 1.0007 0 Density_av: 0.0411 nan 0 Total energy_av: 573.7966 2.4380 0 Total energy_av (shifted): 573.7966 2.4380 0 Total kinetic energy_av: 259.5171 0.7863 0 Total potential energy_av: 314.2796 1.8365 0 Total pot. energy_av (shifted): 314.2796 1.8365 0 Nonbonded energy_av: -127.6336 1.1670 0 Nonbonded energy_av (shifted): -127.6336 1.1670 0 Bond energy_av: 90.3642 0.3767 0 Bend energy_av: 82.3048 0.2549 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2441 0.3610 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.827855 0.1766 Running Averages and Errors from 88 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8800.0000 0 Temperature_av: 330.2052 0.9934 0 Density_av: 0.0411 nan 0 Total energy_av: 573.6482 2.4147 0 Total energy_av (shifted): 573.6482 2.4147 0 Total kinetic energy_av: 259.4460 0.7805 0 Total potential energy_av: 314.2022 1.8171 0 Total pot. energy_av (shifted): 314.2022 1.8171 0 Nonbonded energy_av: -127.6333 1.1537 0 Nonbonded energy_av (shifted): -127.6333 1.1537 0 Bond energy_av: 90.3298 0.3740 0 Bend energy_av: 82.3004 0.2520 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2052 0.3590 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.814356 0.1751 Running Averages and Errors from 89 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8900.0000 0 Temperature_av: 330.0762 0.9906 0 Density_av: 0.0411 nan 0 Total energy_av: 573.3660 2.4040 0 Total energy_av (shifted): 573.3660 2.4040 0 Total kinetic energy_av: 259.3447 0.7783 0 Total potential energy_av: 314.0213 1.8057 0 Total pot. energy_av (shifted): 314.0213 1.8057 0 Nonbonded energy_av: -127.7226 1.1441 0 Nonbonded energy_av (shifted): -127.7226 1.1441 0 Bond energy_av: 90.2778 0.3734 0 Bend energy_av: 82.2767 0.2503 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1894 0.3553 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.824316 0.1734 Running Averages and Errors from 90 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9000.0000 0 Temperature_av: 329.9828 0.9840 0 Density_av: 0.0411 nan 0 Total energy_av: 573.3640 2.3771 0 Total energy_av (shifted): 573.3640 2.3771 0 Total kinetic energy_av: 259.2713 0.7731 0 Total potential energy_av: 314.0926 1.7869 0 Total pot. energy_av (shifted): 314.0926 1.7869 0 Nonbonded energy_av: -127.6174 1.1362 0 Nonbonded energy_av (shifted): -127.6174 1.1362 0 Bond energy_av: 90.2492 0.3704 0 Bend energy_av: 82.2562 0.2484 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2047 0.3517 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.807480 0.1723 Running Averages and Errors from 91 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9100.0000 0 Temperature_av: 330.0991 0.9800 0 Density_av: 0.0411 nan 0 Total energy_av: 573.5589 2.3589 0 Total energy_av (shifted): 573.5589 2.3589 0 Total kinetic energy_av: 259.3627 0.7700 0 Total potential energy_av: 314.1961 1.7702 0 Total pot. energy_av (shifted): 314.1961 1.7702 0 Nonbonded energy_av: -127.5933 1.1239 0 Nonbonded energy_av (shifted): -127.5933 1.1239 0 Bond energy_av: 90.2745 0.3672 0 Bend energy_av: 82.2969 0.2490 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2180 0.3481 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.795622 0.1708 Running Averages and Errors from 92 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9200.0000 0 Temperature_av: 330.2352 0.9788 0 Density_av: 0.0411 nan 0 Total energy_av: 573.8911 2.3567 0 Total energy_av (shifted): 573.8911 2.3567 0 Total kinetic energy_av: 259.4696 0.7691 0 Total potential energy_av: 314.4214 1.7653 0 Total pot. energy_av (shifted): 314.4214 1.7653 0 Nonbonded energy_av: -127.4882 1.1166 0 Nonbonded energy_av (shifted): -127.4882 1.1166 0 Bond energy_av: 90.2819 0.3632 0 Bend energy_av: 82.3630 0.2550 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2646 0.3474 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.773834 0.1703 Running Averages and Errors from 93 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9300.0000 0 Temperature_av: 330.2872 0.9697 0 Density_av: 0.0411 nan 0 Total energy_av: 574.1224 2.3427 0 Total energy_av (shifted): 574.1224 2.3427 0 Total kinetic energy_av: 259.5105 0.7619 0 Total potential energy_av: 314.6120 1.7566 0 Total pot. energy_av (shifted): 314.6120 1.7566 0 Nonbonded energy_av: -127.3482 1.1134 0 Nonbonded energy_av (shifted): -127.3482 1.1134 0 Bond energy_av: 90.2894 0.3594 0 Bend energy_av: 82.3768 0.2526 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2940 0.3449 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.755133 0.1695 Running Averages and Errors from 94 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9400.0000 0 Temperature_av: 330.3133 0.9596 0 Density_av: 0.0411 nan 0 Total energy_av: 574.1915 2.3186 0 Total energy_av (shifted): 574.1915 2.3186 0 Total kinetic energy_av: 259.5310 0.7540 0 Total potential energy_av: 314.6605 1.7385 0 Total pot. energy_av (shifted): 314.6605 1.7385 0 Nonbonded energy_av: -127.3464 1.1015 0 Nonbonded energy_av (shifted): -127.3464 1.1015 0 Bond energy_av: 90.3066 0.3560 0 Bend energy_av: 82.3981 0.2508 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3021 0.3413 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.741080 0.1683 Running Averages and Errors from 95 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9500.0000 0 Temperature_av: 330.2493 0.9516 0 Density_av: 0.0411 nan 0 Total energy_av: 574.0758 2.2970 0 Total energy_av (shifted): 574.0758 2.2970 0 Total kinetic energy_av: 259.4807 0.7477 0 Total potential energy_av: 314.5950 1.7213 0 Total pot. energy_av (shifted): 314.5950 1.7213 0 Nonbonded energy_av: -127.3539 1.0898 0 Nonbonded energy_av (shifted): -127.3539 1.0898 0 Bond energy_av: 90.3011 0.3522 0 Bend energy_av: 82.3708 0.2497 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2771 0.3386 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.730907 0.1668 Running Averages and Errors from 96 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9600.0000 0 Temperature_av: 330.1314 0.9490 0 Density_av: 0.0411 nan 0 Total energy_av: 573.9388 2.2771 0 Total energy_av (shifted): 573.9388 2.2771 0 Total kinetic energy_av: 259.3881 0.7457 0 Total potential energy_av: 314.5507 1.7039 0 Total pot. energy_av (shifted): 314.5507 1.7039 0 Nonbonded energy_av: -127.3618 1.0784 0 Nonbonded energy_av (shifted): -127.3618 1.0784 0 Bond energy_av: 90.2655 0.3504 0 Bend energy_av: 82.3496 0.2480 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2974 0.3357 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.719015 0.1655 Running Averages and Errors from 97 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9700.0000 0 Temperature_av: 330.1351 0.9392 0 Density_av: 0.0411 nan 0 Total energy_av: 573.8756 2.2544 0 Total energy_av (shifted): 573.8756 2.2544 0 Total kinetic energy_av: 259.3910 0.7379 0 Total potential energy_av: 314.4846 1.6875 0 Total pot. energy_av (shifted): 314.4846 1.6875 0 Nonbonded energy_av: -127.4216 1.0689 0 Nonbonded energy_av (shifted): -127.4216 1.0689 0 Bond energy_av: 90.2455 0.3473 0 Bend energy_av: 82.3690 0.2461 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2917 0.3323 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.715441 0.1638 Running Averages and Errors from 98 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9800.0000 0 Temperature_av: 330.1227 0.9297 0 Density_av: 0.0411 nan 0 Total energy_av: 573.7084 2.2375 0 Total energy_av (shifted): 573.7084 2.2375 0 Total kinetic energy_av: 259.3812 0.7304 0 Total potential energy_av: 314.3272 1.6776 0 Total pot. energy_av (shifted): 314.3272 1.6776 0 Nonbonded energy_av: -127.5643 1.0676 0 Nonbonded energy_av (shifted): -127.5643 1.0676 0 Bond energy_av: 90.2197 0.3447 0 Bend energy_av: 82.3886 0.2444 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2831 0.3290 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.731508 0.1629 Running Averages and Errors from 99 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9900.0000 0 Temperature_av: 330.2487 0.9288 0 Density_av: 0.0411 nan 0 Total energy_av: 573.6818 2.2150 0 Total energy_av (shifted): 573.6818 2.2150 0 Total kinetic energy_av: 259.4803 0.7298 0 Total potential energy_av: 314.2015 1.6653 0 Total pot. energy_av (shifted): 314.2015 1.6653 0 Nonbonded energy_av: -127.7076 1.0664 0 Nonbonded energy_av (shifted): -127.7076 1.0664 0 Bond energy_av: 90.2027 0.3416 0 Bend energy_av: 82.4247 0.2446 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2816 0.3256 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.735395 0.1613 Running Averages and Errors from 100 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10000.0000 0 Temperature_av: 330.3062 0.9213 0 Density_av: 0.0411 nan 0 Total energy_av: 573.3391 2.2193 0 Total energy_av (shifted): 573.3391 2.2193 0 Total kinetic energy_av: 259.5254 0.7239 0 Total potential energy_av: 313.8137 1.6936 0 Total pot. energy_av (shifted): 313.8137 1.6936 0 Nonbonded energy_av: -128.0373 1.1060 0 Nonbonded energy_av (shifted): -128.0373 1.1060 0 Bond energy_av: 90.2045 0.3382 0 Bend energy_av: 82.4431 0.2428 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2034 0.3317 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.782044 0.1664 Running Averages and Errors from 101 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10100.0000 0 Temperature_av: 330.2469 0.9140 0 Density_av: 0.0411 nan 0 Total energy_av: 572.9992 2.2234 0 Total energy_av (shifted): 572.9992 2.2234 0 Total kinetic energy_av: 259.4788 0.7182 0 Total potential energy_av: 313.5203 1.7022 0 Total pot. energy_av (shifted): 313.5203 1.7022 0 Nonbonded energy_av: -128.2402 1.1136 0 Nonbonded energy_av (shifted): -128.2402 1.1136 0 Bond energy_av: 90.1641 0.3373 0 Bend energy_av: 82.4200 0.2415 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1765 0.3295 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.805682 0.1664 Running Averages and Errors from 102 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10200.0000 0 Temperature_av: 330.2262 0.9053 0 Density_av: 0.0411 nan 0 Total energy_av: 572.8569 2.2061 0 Total energy_av (shifted): 572.8569 2.2061 0 Total kinetic energy_av: 259.4626 0.7113 0 Total potential energy_av: 313.3943 1.6901 0 Total pot. energy_av (shifted): 313.3943 1.6901 0 Nonbonded energy_av: -128.3381 1.1070 0 Nonbonded energy_av (shifted): -128.3381 1.1070 0 Bond energy_av: 90.1252 0.3362 0 Bend energy_av: 82.4469 0.2407 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1603 0.3267 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.804093 0.1648 Running Averages and Errors from 103 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10300.0000 0 Temperature_av: 330.2039 0.8967 0 Density_av: 0.0411 nan 0 Total energy_av: 572.6091 2.1985 0 Total energy_av (shifted): 572.6091 2.1985 0 Total kinetic energy_av: 259.4451 0.7045 0 Total potential energy_av: 313.1640 1.6894 0 Total pot. energy_av (shifted): 313.1640 1.6894 0 Nonbonded energy_av: -128.5218 1.1115 0 Nonbonded energy_av (shifted): -128.5218 1.1115 0 Bond energy_av: 90.0886 0.3349 0 Bend energy_av: 82.4539 0.2384 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1433 0.3239 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.841760 0.1675 Running Averages and Errors from 104 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10400.0000 0 Temperature_av: 330.0078 0.9094 0 Density_av: 0.0411 nan 0 Total energy_av: 572.0162 2.2566 0 Total energy_av (shifted): 572.0162 2.2566 0 Total kinetic energy_av: 259.2910 0.7145 0 Total potential energy_av: 312.7253 1.7297 0 Total pot. energy_av (shifted): 312.7253 1.7297 0 Nonbonded energy_av: -128.8079 1.1373 0 Nonbonded energy_av (shifted): -128.8079 1.1373 0 Bond energy_av: 90.0133 0.3401 0 Bend energy_av: 82.4339 0.2370 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0860 0.3259 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.890797 0.1730 Running Averages and Errors from 105 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10500.0000 0 Temperature_av: 329.9556 0.9022 0 Density_av: 0.0411 nan 0 Total energy_av: 571.8395 2.2419 0 Total energy_av (shifted): 571.8395 2.2419 0 Total kinetic energy_av: 259.2499 0.7089 0 Total potential energy_av: 312.5896 1.7185 0 Total pot. energy_av (shifted): 312.5896 1.7185 0 Nonbonded energy_av: -128.8593 1.1276 0 Nonbonded energy_av (shifted): -128.8593 1.1276 0 Bond energy_av: 89.9753 0.3390 0 Bend energy_av: 82.4280 0.2348 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0456 0.3253 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.887313 0.1713 Running Averages and Errors from 106 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10600.0000 0 Temperature_av: 330.0135 0.8956 0 Density_av: 0.0411 nan 0 Total energy_av: 571.9631 2.2241 0 Total energy_av (shifted): 571.9631 2.2241 0 Total kinetic energy_av: 259.2954 0.7037 0 Total potential energy_av: 312.6677 1.7040 0 Total pot. energy_av (shifted): 312.6677 1.7040 0 Nonbonded energy_av: -128.8130 1.1179 0 Nonbonded energy_av (shifted): -128.8130 1.1179 0 Bond energy_av: 89.9716 0.3358 0 Bend energy_av: 82.4372 0.2327 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0718 0.3233 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.877136 0.1700 Running Averages and Errors from 107 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10700.0000 0 Temperature_av: 330.1622 0.8995 0 Density_av: 0.0411 nan 0 Total energy_av: 572.1802 2.2139 0 Total energy_av (shifted): 572.1802 2.2139 0 Total kinetic energy_av: 259.4123 0.7068 0 Total potential energy_av: 312.7679 1.6909 0 Total pot. energy_av (shifted): 312.7679 1.6909 0 Nonbonded energy_av: -128.7970 1.1075 0 Nonbonded energy_av (shifted): -128.7970 1.1075 0 Bond energy_av: 90.0048 0.3343 0 Bend energy_av: 82.4619 0.2319 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0983 0.3213 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.893350 0.1692 Running Averages and Errors from 108 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10800.0000 0 Temperature_av: 330.3359 0.9079 0 Density_av: 0.0411 nan 0 Total energy_av: 572.4310 2.2076 0 Total energy_av (shifted): 572.4310 2.2076 0 Total kinetic energy_av: 259.5488 0.7134 0 Total potential energy_av: 312.8822 1.6791 0 Total pot. energy_av (shifted): 312.8822 1.6791 0 Nonbonded energy_av: -128.7751 1.0974 0 Nonbonded energy_av (shifted): -128.7751 1.0974 0 Bond energy_av: 90.0601 0.3358 0 Bend energy_av: 82.4908 0.2315 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1065 0.3184 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.896514 0.1677 Running Averages and Errors from 109 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10900.0000 0 Temperature_av: 330.4295 0.9044 0 Density_av: 0.0411 nan 0 Total energy_av: 572.6441 2.1976 0 Total energy_av (shifted): 572.6441 2.1976 0 Total kinetic energy_av: 259.6223 0.7106 0 Total potential energy_av: 313.0218 1.6695 0 Total pot. energy_av (shifted): 313.0218 1.6695 0 Nonbonded energy_av: -128.6720 1.0922 0 Nonbonded energy_av (shifted): -128.6720 1.0922 0 Bond energy_av: 90.0860 0.3337 0 Bend energy_av: 82.5129 0.2304 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0950 0.3157 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.877704 0.1672 Running Averages and Errors from 110 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11000.0000 0 Temperature_av: 330.4216 0.8962 0 Density_av: 0.0411 nan 0 Total energy_av: 572.7251 2.1791 0 Total energy_av (shifted): 572.7251 2.1791 0 Total kinetic energy_av: 259.6161 0.7041 0 Total potential energy_av: 313.1090 1.6565 0 Total pot. energy_av (shifted): 313.1090 1.6565 0 Nonbonded energy_av: -128.6045 1.0843 0 Nonbonded energy_av (shifted): -128.6045 1.0843 0 Bond energy_av: 90.0879 0.3307 0 Bend energy_av: 82.5224 0.2285 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1033 0.3129 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.858555 0.1667 Running Averages and Errors from 111 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11100.0000 0 Temperature_av: 330.3799 0.8891 0 Density_av: 0.0411 nan 0 Total energy_av: 572.6726 2.1600 0 Total energy_av (shifted): 572.6726 2.1600 0 Total kinetic energy_av: 259.5833 0.6985 0 Total potential energy_av: 313.0893 1.6417 0 Total pot. energy_av (shifted): 313.0893 1.6417 0 Nonbonded energy_av: -128.6116 1.0745 0 Nonbonded energy_av (shifted): -128.6116 1.0745 0 Bond energy_av: 90.0829 0.3277 0 Bend energy_av: 82.5057 0.2271 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1123 0.3102 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.860821 0.1653 Running Averages and Errors from 112 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11200.0000 0 Temperature_av: 330.3732 0.8811 0 Density_av: 0.0411 nan 0 Total energy_av: 572.6291 2.1410 0 Total energy_av (shifted): 572.6291 2.1410 0 Total kinetic energy_av: 259.5781 0.6923 0 Total potential energy_av: 313.0510 1.6274 0 Total pot. energy_av (shifted): 313.0510 1.6274 0 Nonbonded energy_av: -128.6352 1.0651 0 Nonbonded energy_av (shifted): -128.6352 1.0651 0 Bond energy_av: 90.1002 0.3252 0 Bend energy_av: 82.4881 0.2257 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0979 0.3078 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.862083 0.1638 Running Averages and Errors from 113 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11300.0000 0 Temperature_av: 330.4833 0.8802 0 Density_av: 0.0411 nan 0 Total energy_av: 572.8148 2.1301 0 Total energy_av (shifted): 572.8148 2.1301 0 Total kinetic energy_av: 259.6645 0.6916 0 Total potential energy_av: 313.1502 1.6160 0 Total pot. energy_av (shifted): 313.1502 1.6160 0 Nonbonded energy_av: -128.5916 1.0566 0 Nonbonded energy_av (shifted): -128.5916 1.0566 0 Bond energy_av: 90.1273 0.3235 0 Bend energy_av: 82.5329 0.2282 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0817 0.3055 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.845868 0.1631 Running Averages and Errors from 114 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11400.0000 0 Temperature_av: 330.5382 0.8742 0 Density_av: 0.0411 nan 0 Total energy_av: 572.9803 2.1178 0 Total energy_av (shifted): 572.9803 2.1178 0 Total kinetic energy_av: 259.7077 0.6868 0 Total potential energy_av: 313.2726 1.6064 0 Total pot. energy_av (shifted): 313.2726 1.6064 0 Nonbonded energy_av: -128.5243 1.0494 0 Nonbonded energy_av (shifted): -128.5243 1.0494 0 Bond energy_av: 90.1494 0.3214 0 Bend energy_av: 82.5597 0.2277 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0878 0.3029 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.834499 0.1621 Running Averages and Errors from 115 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11500.0000 0 Temperature_av: 330.5491 0.8666 0 Density_av: 0.0411 nan 0 Total energy_av: 573.0265 2.0998 0 Total energy_av (shifted): 573.0265 2.0998 0 Total kinetic energy_av: 259.7163 0.6809 0 Total potential energy_av: 313.3102 1.5928 0 Total pot. energy_av (shifted): 313.3102 1.5928 0 Nonbonded energy_av: -128.4929 1.0407 0 Nonbonded energy_av (shifted): -128.4929 1.0407 0 Bond energy_av: 90.1534 0.3186 0 Bend energy_av: 82.5681 0.2259 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0814 0.3003 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.823658 0.1610 Running Averages and Errors from 116 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11600.0000 0 Temperature_av: 330.4689 0.8628 0 Density_av: 0.0411 nan 0 Total energy_av: 572.9790 2.0822 0 Total energy_av (shifted): 572.9790 2.0822 0 Total kinetic energy_av: 259.6533 0.6779 0 Total potential energy_av: 313.3257 1.5791 0 Total pot. energy_av (shifted): 313.3257 1.5791 0 Nonbonded energy_av: -128.4267 1.0338 0 Nonbonded energy_av (shifted): -128.4267 1.0338 0 Bond energy_av: 90.1442 0.3160 0 Bend energy_av: 82.5361 0.2262 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0722 0.2978 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.824258 0.1596 Running Averages and Errors from 117 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11700.0000 0 Temperature_av: 330.3014 0.8717 0 Density_av: 0.0411 nan 0 Total energy_av: 572.6111 2.0969 0 Total energy_av (shifted): 572.6111 2.0969 0 Total kinetic energy_av: 259.5216 0.6849 0 Total potential energy_av: 313.0894 1.5833 0 Total pot. energy_av (shifted): 313.0894 1.5833 0 Nonbonded energy_av: -128.5350 1.0307 0 Nonbonded energy_av (shifted): -128.5350 1.0307 0 Bond energy_av: 90.1067 0.3155 0 Bend energy_av: 82.4898 0.2290 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0279 0.2986 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.842569 0.1593 Running Averages and Errors from 118 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11800.0000 0 Temperature_av: 330.2256 0.8676 0 Density_av: 0.0411 nan 0 Total energy_av: 572.0891 2.1435 0 Total energy_av (shifted): 572.0891 2.1435 0 Total kinetic energy_av: 259.4621 0.6817 0 Total potential energy_av: 312.6270 1.6365 0 Total pot. energy_av (shifted): 312.6270 1.6365 0 Nonbonded energy_av: -128.8722 1.0761 0 Nonbonded energy_av (shifted): -128.8722 1.0761 0 Bond energy_av: 90.0673 0.3153 0 Bend energy_av: 82.4755 0.2275 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9564 0.3045 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.886278 0.1639 Running Averages and Errors from 119 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11900.0000 0 Temperature_av: 330.1762 0.8617 0 Density_av: 0.0411 nan 0 Total energy_av: 571.8055 2.1443 0 Total energy_av (shifted): 571.8055 2.1443 0 Total kinetic energy_av: 259.4233 0.6770 0 Total potential energy_av: 312.3822 1.6410 0 Total pot. energy_av (shifted): 312.3822 1.6410 0 Nonbonded energy_av: -129.0418 1.0804 0 Nonbonded energy_av (shifted): -129.0418 1.0804 0 Bond energy_av: 90.0405 0.3138 0 Bend energy_av: 82.4750 0.2256 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9085 0.3057 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.922826 0.1666 Running Averages and Errors from 120 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12000.0000 0 Temperature_av: 330.1123 0.8568 0 Density_av: 0.0411 nan 0 Total energy_av: 571.6251 2.1340 0 Total energy_av (shifted): 571.6251 2.1340 0 Total kinetic energy_av: 259.3731 0.6732 0 Total potential energy_av: 312.2520 1.6325 0 Total pot. energy_av (shifted): 312.2520 1.6325 0 Nonbonded energy_av: -129.0942 1.0726 0 Nonbonded energy_av (shifted): -129.0942 1.0726 0 Bond energy_av: 90.0088 0.3127 0 Bend energy_av: 82.4773 0.2237 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.8602 0.3070 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.911604 0.1656 Running Averages and Errors from 121 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12100.0000 0 Temperature_av: 330.0508 0.8520 0 Density_av: 0.0411 nan 0 Total energy_av: 571.6285 2.1163 0 Total energy_av (shifted): 571.6285 2.1163 0 Total kinetic energy_av: 259.3248 0.6694 0 Total potential energy_av: 312.3037 1.6198 0 Total pot. energy_av (shifted): 312.3037 1.6198 0 Nonbonded energy_av: -129.0545 1.0645 0 Nonbonded energy_av (shifted): -129.0545 1.0645 0 Bond energy_av: 89.9998 0.3103 0 Bend energy_av: 82.4604 0.2225 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.8980 0.3068 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.904479 0.1644 Running Averages and Errors from 122 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12200.0000 0 Temperature_av: 330.1271 0.8484 0 Density_av: 0.0411 nan 0 Total energy_av: 571.7063 2.1003 0 Total energy_av (shifted): 571.7063 2.1003 0 Total kinetic energy_av: 259.3847 0.6666 0 Total potential energy_av: 312.3217 1.6065 0 Total pot. energy_av (shifted): 312.3217 1.6065 0 Nonbonded energy_av: -129.0528 1.0557 0 Nonbonded energy_av (shifted): -129.0528 1.0557 0 Bond energy_av: 90.0104 0.3079 0 Bend energy_av: 82.4895 0.2226 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.8746 0.3052 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.888246 0.1638 Running Averages and Errors from 123 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12300.0000 0 Temperature_av: 330.2259 0.8472 0 Density_av: 0.0411 nan 0 Total energy_av: 571.9279 2.0949 0 Total energy_av (shifted): 571.9279 2.0949 0 Total kinetic energy_av: 259.4623 0.6657 0 Total potential energy_av: 312.4656 1.5999 0 Total pot. energy_av (shifted): 312.4656 1.5999 0 Nonbonded energy_av: -128.9895 1.0490 0 Nonbonded energy_av (shifted): -128.9895 1.0490 0 Bond energy_av: 90.0333 0.3063 0 Bend energy_av: 82.5205 0.2229 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9013 0.3039 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.877027 0.1629 Running Averages and Errors from 124 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12400.0000 0 Temperature_av: 330.3019 0.8438 0 Density_av: 0.0411 nan 0 Total energy_av: 572.0749 2.0831 0 Total energy_av (shifted): 572.0749 2.0831 0 Total kinetic energy_av: 259.5220 0.6630 0 Total potential energy_av: 312.5529 1.5894 0 Total pot. energy_av (shifted): 312.5529 1.5894 0 Nonbonded energy_av: -128.9274 1.0424 0 Nonbonded energy_av (shifted): -128.9274 1.0424 0 Bond energy_av: 90.0479 0.3041 0 Bend energy_av: 82.5305 0.2213 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9020 0.3014 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.883217 0.1617 Running Averages and Errors from 125 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12500.0000 0 Temperature_av: 330.3138 0.8371 0 Density_av: 0.0411 nan 0 Total energy_av: 572.1314 2.0672 0 Total energy_av (shifted): 572.1314 2.0672 0 Total kinetic energy_av: 259.5314 0.6577 0 Total potential energy_av: 312.6000 1.5773 0 Total pot. energy_av (shifted): 312.6000 1.5773 0 Nonbonded energy_av: -128.8982 1.0344 0 Nonbonded energy_av (shifted): -128.8982 1.0344 0 Bond energy_av: 90.0570 0.3018 0 Bend energy_av: 82.5283 0.2196 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9129 0.2992 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.870199 0.1609 Running Averages and Errors from 126 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12600.0000 0 Temperature_av: 330.2326 0.8344 0 Density_av: 0.0411 nan 0 Total energy_av: 572.0746 2.0515 0 Total energy_av (shifted): 572.0746 2.0515 0 Total kinetic energy_av: 259.4676 0.6556 0 Total potential energy_av: 312.6070 1.5647 0 Total pot. energy_av (shifted): 312.6070 1.5647 0 Nonbonded energy_av: -128.8735 1.0265 0 Nonbonded energy_av (shifted): -128.8735 1.0265 0 Bond energy_av: 90.0443 0.2997 0 Bend energy_av: 82.5107 0.2185 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9254 0.2971 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.862114 0.1598 Running Averages and Errors from 127 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12700.0000 0 Temperature_av: 330.0770 0.8423 0 Density_av: 0.0411 nan 0 Total energy_av: 571.9466 2.0393 0 Total energy_av (shifted): 571.9466 2.0393 0 Total kinetic energy_av: 259.3453 0.6618 0 Total potential energy_av: 312.6012 1.5524 0 Total pot. energy_av (shifted): 312.6012 1.5524 0 Nonbonded energy_av: -128.8104 1.0203 0 Nonbonded energy_av (shifted): -128.8104 1.0203 0 Bond energy_av: 90.0181 0.2985 0 Bend energy_av: 82.4771 0.2194 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9164 0.2949 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.850917 0.1589 Running Averages and Errors from 128 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12800.0000 0 Temperature_av: 329.9906 0.8401 0 Density_av: 0.0411 nan 0 Total energy_av: 571.9309 2.0234 0 Total energy_av (shifted): 571.9309 2.0234 0 Total kinetic energy_av: 259.2775 0.6601 0 Total potential energy_av: 312.6534 1.5411 0 Total pot. energy_av (shifted): 312.6534 1.5411 0 Nonbonded energy_av: -128.7361 1.0150 0 Nonbonded energy_av (shifted): -128.7361 1.0150 0 Bond energy_av: 90.0133 0.2962 0 Bend energy_av: 82.4460 0.2199 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9301 0.2929 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.838923 0.1581 Running Averages and Errors from 129 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12900.0000 0 Temperature_av: 329.9522 0.8345 0 Density_av: 0.0411 nan 0 Total energy_av: 572.0215 2.0097 0 Total energy_av (shifted): 572.0215 2.0097 0 Total kinetic energy_av: 259.2473 0.6557 0 Total potential energy_av: 312.7742 1.5339 0 Total pot. energy_av (shifted): 312.7742 1.5339 0 Nonbonded energy_av: -128.6316 1.0125 0 Nonbonded energy_av (shifted): -128.6316 1.0125 0 Bond energy_av: 90.0239 0.2940 0 Bend energy_av: 82.4350 0.2185 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9468 0.2911 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.824436 0.1576 Running Averages and Errors from 130 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13000.0000 0 Temperature_av: 330.0925 0.8398 0 Density_av: 0.0411 nan 0 Total energy_av: 572.2990 2.0134 0 Total energy_av (shifted): 572.2990 2.0134 0 Total kinetic energy_av: 259.3575 0.6599 0 Total potential energy_av: 312.9415 1.5312 0 Total pot. energy_av (shifted): 312.9415 1.5312 0 Nonbonded energy_av: -128.5362 1.0092 0 Nonbonded energy_av (shifted): -128.5362 1.0092 0 Bond energy_av: 90.0692 0.2953 0 Bend energy_av: 82.4591 0.2181 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9494 0.2888 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.812697 0.1568 Running Averages and Errors from 131 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13100.0000 0 Temperature_av: 330.1734 0.8373 0 Density_av: 0.0411 nan 0 Total energy_av: 572.4772 2.0059 0 Total energy_av (shifted): 572.4772 2.0059 0 Total kinetic energy_av: 259.4211 0.6579 0 Total potential energy_av: 313.0561 1.5238 0 Total pot. energy_av (shifted): 313.0561 1.5238 0 Nonbonded energy_av: -128.4988 1.0022 0 Nonbonded energy_av (shifted): -128.4988 1.0022 0 Bond energy_av: 90.1048 0.2952 0 Bend energy_av: 82.4777 0.2172 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9724 0.2875 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.821508 0.1559 Running Averages and Errors from 132 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13200.0000 0 Temperature_av: 330.1741 0.8310 0 Density_av: 0.0411 nan 0 Total energy_av: 572.5681 1.9927 0 Total energy_av (shifted): 572.5681 1.9927 0 Total kinetic energy_av: 259.4216 0.6529 0 Total potential energy_av: 313.1465 1.5149 0 Total pot. energy_av (shifted): 313.1465 1.5149 0 Nonbonded energy_av: -128.3988 0.9996 0 Nonbonded energy_av (shifted): -128.3988 0.9996 0 Bond energy_av: 90.1152 0.2931 0 Bend energy_av: 82.4670 0.2158 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9631 0.2855 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.807558 0.1553 Running Averages and Errors from 133 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13300.0000 0 Temperature_av: 330.0886 0.8291 0 Density_av: 0.0411 nan 0 Total energy_av: 572.5663 1.9776 0 Total energy_av (shifted): 572.5663 1.9776 0 Total kinetic energy_av: 259.3545 0.6514 0 Total potential energy_av: 313.2118 1.5049 0 Total pot. energy_av (shifted): 313.2118 1.5049 0 Nonbonded energy_av: -128.2898 0.9980 0 Nonbonded energy_av (shifted): -128.2898 0.9980 0 Bond energy_av: 90.0947 0.2916 0 Bend energy_av: 82.4536 0.2146 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9533 0.2835 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.793120 0.1548 Running Averages and Errors from 134 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13400.0000 0 Temperature_av: 329.9536 0.8339 0 Density_av: 0.0411 nan 0 Total energy_av: 572.4366 1.9671 0 Total energy_av (shifted): 572.4366 1.9671 0 Total kinetic energy_av: 259.2484 0.6552 0 Total potential energy_av: 313.1882 1.4938 0 Total pot. energy_av (shifted): 313.1882 1.4938 0 Nonbonded energy_av: -128.2477 0.9914 0 Nonbonded energy_av (shifted): -128.2477 0.9914 0 Bond energy_av: 90.0730 0.2902 0 Bend energy_av: 82.4211 0.2155 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9420 0.2816 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.804104 0.1540 Running Averages and Errors from 135 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13500.0000 0 Temperature_av: 329.8983 0.8295 0 Density_av: 0.0411 nan 0 Total energy_av: 572.6108 1.9602 0 Total energy_av (shifted): 572.6108 1.9602 0 Total kinetic energy_av: 259.2049 0.6518 0 Total potential energy_av: 313.4059 1.4986 0 Total pot. energy_av (shifted): 313.4059 1.4986 0 Nonbonded energy_av: -128.0586 1.0021 0 Nonbonded energy_av (shifted): -128.0586 1.0021 0 Bond energy_av: 90.0792 0.2881 0 Bend energy_av: 82.4028 0.2147 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 268.9825 0.2824 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.791044 0.1534 Running Averages and Errors from 136 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13600.0000 0 Temperature_av: 330.0315 0.8341 0 Density_av: 0.0411 nan 0 Total energy_av: 573.0219 1.9887 0 Total energy_av (shifted): 573.0219 1.9887 0 Total kinetic energy_av: 259.3096 0.6554 0 Total potential energy_av: 313.7124 1.5187 0 Total pot. energy_av (shifted): 313.7124 1.5187 0 Nonbonded energy_av: -127.8680 1.0128 0 Nonbonded energy_av (shifted): -127.8680 1.0128 0 Bond energy_av: 90.1351 0.2914 0 Bend energy_av: 82.4367 0.2158 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0086 0.2816 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.777398 0.1529 Running Averages and Errors from 137 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13700.0000 0 Temperature_av: 330.1931 0.8437 0 Density_av: 0.0411 nan 0 Total energy_av: 573.4939 2.0298 0 Total energy_av (shifted): 573.4939 2.0298 0 Total kinetic energy_av: 259.4366 0.6629 0 Total potential energy_av: 314.0573 1.5466 0 Total pot. energy_av (shifted): 314.0573 1.5466 0 Nonbonded energy_av: -127.6773 1.0233 0 Nonbonded energy_av (shifted): -127.6773 1.0233 0 Bond energy_av: 90.2097 0.2988 0 Bend energy_av: 82.4807 0.2187 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0442 0.2818 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.763759 0.1524 Running Averages and Errors from 138 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13800.0000 0 Temperature_av: 330.3089 0.8455 0 Density_av: 0.0411 nan 0 Total energy_av: 573.8487 2.0460 0 Total energy_av (shifted): 573.8487 2.0460 0 Total kinetic energy_av: 259.5276 0.6643 0 Total potential energy_av: 314.3212 1.5578 0 Total pot. energy_av (shifted): 314.3212 1.5578 0 Nonbonded energy_av: -127.5251 1.0272 0 Nonbonded energy_av (shifted): -127.5251 1.0272 0 Bond energy_av: 90.2572 0.3004 0 Bend energy_av: 82.5094 0.2190 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0796 0.2820 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.751946 0.1518 Running Averages and Errors from 139 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13900.0000 0 Temperature_av: 330.3001 0.8394 0 Density_av: 0.0411 nan 0 Total energy_av: 573.9313 2.0329 0 Total energy_av (shifted): 573.9313 2.0329 0 Total kinetic energy_av: 259.5206 0.6595 0 Total potential energy_av: 314.4107 1.5492 0 Total pot. energy_av (shifted): 314.4107 1.5492 0 Nonbonded energy_av: -127.4528 1.0223 0 Nonbonded energy_av (shifted): -127.4528 1.0223 0 Bond energy_av: 90.2492 0.2983 0 Bend energy_av: 82.5146 0.2174 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0998 0.2806 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.740733 0.1511 Running Averages and Errors from 140 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14000.0000 0 Temperature_av: 330.2128 0.8380 0 Density_av: 0.0411 nan 0 Total energy_av: 573.8302 2.0209 0 Total energy_av (shifted): 573.8302 2.0209 0 Total kinetic energy_av: 259.4521 0.6584 0 Total potential energy_av: 314.3781 1.5384 0 Total pot. energy_av (shifted): 314.3781 1.5384 0 Nonbonded energy_av: -127.4522 1.0150 0 Nonbonded energy_av (shifted): -127.4522 1.0150 0 Bond energy_av: 90.2230 0.2973 0 Bend energy_av: 82.5062 0.2160 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1010 0.2786 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.731162 0.1503 Running Averages and Errors from 141 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14100.0000 0 Temperature_av: 330.1327 0.8358 0 Density_av: 0.0411 nan 0 Total energy_av: 573.7016 2.0106 0 Total energy_av (shifted): 573.7016 2.0106 0 Total kinetic energy_av: 259.3891 0.6567 0 Total potential energy_av: 314.3125 1.5289 0 Total pot. energy_av (shifted): 314.3125 1.5289 0 Nonbonded energy_av: -127.4606 1.0078 0 Nonbonded energy_av (shifted): -127.4606 1.0078 0 Bond energy_av: 90.1871 0.2974 0 Bend energy_av: 82.4873 0.2153 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0987 0.2767 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.720321 0.1496 Running Averages and Errors from 142 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14200.0000 0 Temperature_av: 330.0496 0.8341 0 Density_av: 0.0411 nan 0 Total energy_av: 573.3874 2.0210 0 Total energy_av (shifted): 573.3874 2.0210 0 Total kinetic energy_av: 259.3238 0.6554 0 Total potential energy_av: 314.0636 1.5384 0 Total pot. energy_av (shifted): 314.0636 1.5384 0 Nonbonded energy_av: -127.6303 1.0149 0 Nonbonded energy_av (shifted): -127.6303 1.0149 0 Bond energy_av: 90.1510 0.2975 0 Bend energy_av: 82.4521 0.2167 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0907 0.2748 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.763362 0.1547 Running Averages and Errors from 143 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14300.0000 0 Temperature_av: 330.0152 0.8290 0 Density_av: 0.0411 nan 0 Total energy_av: 573.3704 2.0069 0 Total energy_av (shifted): 573.3704 2.0069 0 Total kinetic energy_av: 259.2968 0.6513 0 Total potential energy_av: 314.0736 1.5276 0 Total pot. energy_av (shifted): 314.0736 1.5276 0 Nonbonded energy_av: -127.6067 1.0081 0 Nonbonded energy_av (shifted): -127.6067 1.0081 0 Bond energy_av: 90.1507 0.2954 0 Bend energy_av: 82.4374 0.2157 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.0922 0.2729 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.751976 0.1540 Running Averages and Errors from 144 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14400.0000 0 Temperature_av: 330.0392 0.8235 0 Density_av: 0.0411 nan 0 Total energy_av: 573.4723 1.9955 0 Total energy_av (shifted): 573.4723 1.9955 0 Total kinetic energy_av: 259.3156 0.6471 0 Total potential energy_av: 314.1567 1.5192 0 Total pot. energy_av (shifted): 314.1567 1.5192 0 Nonbonded energy_av: -127.5605 1.0021 0 Nonbonded energy_av (shifted): -127.5605 1.0021 0 Bond energy_av: 90.1573 0.2934 0 Bend energy_av: 82.4478 0.2144 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1121 0.2717 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.755781 0.1530 Running Averages and Errors from 145 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14500.0000 0 Temperature_av: 330.0976 0.8199 0 Density_av: 0.0411 nan 0 Total energy_av: 573.6128 1.9867 0 Total energy_av (shifted): 573.6128 1.9867 0 Total kinetic energy_av: 259.3615 0.6442 0 Total potential energy_av: 314.2512 1.5117 0 Total pot. energy_av (shifted): 314.2512 1.5117 0 Nonbonded energy_av: -127.5053 0.9967 0 Nonbonded energy_av (shifted): -127.5053 0.9967 0 Bond energy_av: 90.1635 0.2915 0 Bend energy_av: 82.4683 0.2139 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1247 0.2701 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.745948 0.1523 Running Averages and Errors from 146 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14600.0000 0 Temperature_av: 330.0645 0.8150 0 Density_av: 0.0411 nan 0 Total energy_av: 573.6095 1.9730 0 Total energy_av (shifted): 573.6095 1.9730 0 Total kinetic energy_av: 259.3355 0.6403 0 Total potential energy_av: 314.2740 1.5014 0 Total pot. energy_av (shifted): 314.2740 1.5014 0 Nonbonded energy_av: -127.4681 0.9906 0 Nonbonded energy_av (shifted): -127.4681 0.9906 0 Bond energy_av: 90.1395 0.2904 0 Bend energy_av: 82.4628 0.2125 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1397 0.2687 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.737014 0.1515 Running Averages and Errors from 147 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14700.0000 0 Temperature_av: 329.9523 0.8171 0 Density_av: 0.0411 nan 0 Total energy_av: 573.4125 1.9694 0 Total energy_av (shifted): 573.4125 1.9694 0 Total kinetic energy_av: 259.2474 0.6420 0 Total potential energy_av: 314.1652 1.4952 0 Total pot. energy_av (shifted): 314.1652 1.4952 0 Nonbonded energy_av: -127.5085 0.9847 0 Nonbonded energy_av (shifted): -127.5085 0.9847 0 Bond energy_av: 90.1048 0.2905 0 Bend energy_av: 82.4319 0.2133 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1370 0.2669 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.759895 0.1522 Running Averages and Errors from 148 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14800.0000 0 Temperature_av: 329.8840 0.8145 0 Density_av: 0.0411 nan 0 Total energy_av: 573.2762 1.9608 0 Total energy_av (shifted): 573.2762 1.9608 0 Total kinetic energy_av: 259.1937 0.6399 0 Total potential energy_av: 314.0825 1.4873 0 Total pot. energy_av (shifted): 314.0825 1.4873 0 Nonbonded energy_av: -127.5486 0.9788 0 Nonbonded energy_av (shifted): -127.5486 0.9788 0 Bond energy_av: 90.0784 0.2898 0 Bend energy_av: 82.4083 0.2132 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1444 0.2652 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.772770 0.1517 Running Averages and Errors from 149 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14900.0000 0 Temperature_av: 329.8343 0.8105 0 Density_av: 0.0411 nan 0 Total energy_av: 573.2982 1.9477 0 Total energy_av (shifted): 573.2982 1.9477 0 Total kinetic energy_av: 259.1547 0.6368 0 Total potential energy_av: 314.1435 1.4786 0 Total pot. energy_av (shifted): 314.1435 1.4786 0 Nonbonded energy_av: -127.4841 0.9743 0 Nonbonded energy_av (shifted): -127.4841 0.9743 0 Bond energy_av: 90.0558 0.2887 0 Bend energy_av: 82.4006 0.2119 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.1712 0.2647 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.762192 0.1510 Running Averages and Errors from 150 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15000.0000 0 Temperature_av: 329.8846 0.8066 0 Density_av: 0.0411 nan 0 Total energy_av: 573.5020 1.9454 0 Total energy_av (shifted): 573.5020 1.9454 0 Total kinetic energy_av: 259.1941 0.6338 0 Total potential energy_av: 314.3079 1.4778 0 Total pot. energy_av (shifted): 314.3079 1.4778 0 Nonbonded energy_av: -127.3850 0.9729 0 Nonbonded energy_av (shifted): -127.3850 0.9729 0 Bond energy_av: 90.0753 0.2874 0 Bend energy_av: 82.4151 0.2110 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2025 0.2648 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.752354 0.1503 Running Averages and Errors from 151 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15100.0000 0 Temperature_av: 329.9682 0.8056 0 Density_av: 0.0411 nan 0 Total energy_av: 573.7826 1.9528 0 Total energy_av (shifted): 573.7826 1.9528 0 Total kinetic energy_av: 259.2598 0.6330 0 Total potential energy_av: 314.5228 1.4837 0 Total pot. energy_av (shifted): 314.5228 1.4837 0 Nonbonded energy_av: -127.2729 0.9729 0 Nonbonded energy_av (shifted): -127.2729 0.9729 0 Bond energy_av: 90.0969 0.2863 0 Bend energy_av: 82.4407 0.2111 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2581 0.2689 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.741325 0.1497 Running Averages and Errors from 152 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15200.0000 0 Temperature_av: 330.0619 0.8058 0 Density_av: 0.0411 nan 0 Total energy_av: 574.0881 1.9638 0 Total energy_av (shifted): 574.0881 1.9638 0 Total kinetic energy_av: 259.3334 0.6331 0 Total potential energy_av: 314.7547 1.4920 0 Total pot. energy_av (shifted): 314.7547 1.4920 0 Nonbonded energy_av: -127.1450 0.9749 0 Nonbonded energy_av (shifted): -127.1450 0.9749 0 Bond energy_av: 90.1402 0.2877 0 Bend energy_av: 82.4605 0.2107 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2990 0.2702 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.733086 0.1490 Running Averages and Errors from 153 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15300.0000 0 Temperature_av: 330.1662 0.8073 0 Density_av: 0.0411 nan 0 Total energy_av: 574.3575 1.9694 0 Total energy_av (shifted): 574.3575 1.9694 0 Total kinetic energy_av: 259.4154 0.6343 0 Total potential energy_av: 314.9421 1.4940 0 Total pot. energy_av (shifted): 314.9421 1.4940 0 Nonbonded energy_av: -127.0540 0.9728 0 Nonbonded energy_av (shifted): -127.0540 0.9728 0 Bond energy_av: 90.1743 0.2879 0 Bend energy_av: 82.4853 0.2108 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3365 0.2711 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.723741 0.1483 Running Averages and Errors from 154 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15400.0000 0 Temperature_av: 330.1807 0.8021 0 Density_av: 0.0411 nan 0 Total energy_av: 574.4104 1.9573 0 Total energy_av (shifted): 574.4104 1.9573 0 Total kinetic energy_av: 259.4268 0.6302 0 Total potential energy_av: 314.9835 1.4849 0 Total pot. energy_av (shifted): 314.9835 1.4849 0 Nonbonded energy_av: -127.0209 0.9670 0 Nonbonded energy_av (shifted): -127.0209 0.9670 0 Bond energy_av: 90.1737 0.2860 0 Bend energy_av: 82.4871 0.2094 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3437 0.2694 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.713654 0.1477 Running Averages and Errors from 155 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15500.0000 0 Temperature_av: 330.1019 0.8008 0 Density_av: 0.0411 0.0000 0 Total energy_av: 574.2299 1.9530 0 Total energy_av (shifted): 574.2299 1.9530 0 Total kinetic energy_av: 259.3649 0.6292 0 Total potential energy_av: 314.8650 1.4800 0 Total pot. energy_av (shifted): 314.8650 1.4800 0 Nonbonded energy_av: -127.0841 0.9628 0 Nonbonded energy_av (shifted): -127.0841 0.9628 0 Bond energy_av: 90.1369 0.2865 0 Bend energy_av: 82.4767 0.2083 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3355 0.2678 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.714722 0.1467 Running Averages and Errors from 156 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15600.0000 0 Temperature_av: 330.0151 0.8004 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.9788 1.9566 0 Total energy_av (shifted): 573.9788 1.9566 0 Total kinetic energy_av: 259.2967 0.6289 0 Total potential energy_av: 314.6821 1.4818 0 Total pot. energy_av (shifted): 314.6821 1.4818 0 Nonbonded energy_av: -127.1706 0.9605 0 Nonbonded energy_av (shifted): -127.1706 0.9605 0 Bond energy_av: 90.0788 0.2905 0 Bend energy_av: 82.4668 0.2072 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3071 0.2676 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.716259 0.1458 Running Averages and Errors from 157 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15700.0000 0 Temperature_av: 329.9389 0.7989 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.6133 1.9781 0 Total energy_av (shifted): 573.6133 1.9781 0 Total kinetic energy_av: 259.2369 0.6277 0 Total potential energy_av: 314.3765 1.5037 0 Total pot. energy_av (shifted): 314.3765 1.5037 0 Nonbonded energy_av: -127.3869 0.9786 0 Nonbonded energy_av (shifted): -127.3869 0.9786 0 Bond energy_av: 90.0319 0.2925 0 Bend energy_av: 82.4564 0.2061 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2751 0.2678 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.745193 0.1477 Running Averages and Errors from 158 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15800.0000 0 Temperature_av: 329.8737 0.7965 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.5095 1.9683 0 Total energy_av (shifted): 573.5095 1.9683 0 Total kinetic energy_av: 259.1856 0.6258 0 Total potential energy_av: 314.3239 1.4951 0 Total pot. energy_av (shifted): 314.3239 1.4951 0 Nonbonded energy_av: -127.4147 0.9728 0 Nonbonded energy_av (shifted): -127.4147 0.9728 0 Bond energy_av: 90.0064 0.2917 0 Bend energy_av: 82.4454 0.2051 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2868 0.2663 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.736550 0.1470 Running Averages and Errors from 159 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15900.0000 0 Temperature_av: 329.9137 0.7925 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.4568 1.9566 0 Total energy_av (shifted): 573.4568 1.9566 0 Total kinetic energy_av: 259.2170 0.6227 0 Total potential energy_av: 314.2398 1.4881 0 Total pot. energy_av (shifted): 314.2398 1.4881 0 Nonbonded energy_av: -127.5143 0.9718 0 Nonbonded energy_av (shifted): -127.5143 0.9718 0 Bond energy_av: 90.0168 0.2901 0 Bend energy_av: 82.4451 0.2038 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2921 0.2647 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.768824 0.1496 Running Averages and Errors from 160 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16000.0000 0 Temperature_av: 329.9469 0.7883 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.5946 1.9492 0 Total energy_av (shifted): 573.5946 1.9492 0 Total kinetic energy_av: 259.2431 0.6193 0 Total potential energy_av: 314.3516 1.4830 0 Total pot. energy_av (shifted): 314.3516 1.4830 0 Nonbonded energy_av: -127.4407 0.9685 0 Nonbonded energy_av (shifted): -127.4407 0.9685 0 Bond energy_av: 90.0206 0.2883 0 Bend energy_av: 82.4492 0.2026 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3225 0.2648 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.761056 0.1489 Running Averages and Errors from 161 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16100.0000 0 Temperature_av: 330.0162 0.7864 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.7296 1.9418 0 Total energy_av (shifted): 573.7296 1.9418 0 Total kinetic energy_av: 259.2975 0.6179 0 Total potential energy_av: 314.4321 1.4759 0 Total pot. energy_av (shifted): 314.4321 1.4759 0 Nonbonded energy_av: -127.3905 0.9638 0 Nonbonded energy_av (shifted): -127.3905 0.9638 0 Bond energy_av: 90.0400 0.2871 0 Bend energy_av: 82.4610 0.2017 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3216 0.2631 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.753637 0.1482 Running Averages and Errors from 162 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16200.0000 0 Temperature_av: 330.1047 0.7865 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.9085 1.9380 0 Total energy_av (shifted): 573.9085 1.9380 0 Total kinetic energy_av: 259.3671 0.6180 0 Total potential energy_av: 314.5414 1.4708 0 Total pot. energy_av (shifted): 314.5414 1.4708 0 Nonbonded energy_av: -127.3433 0.9589 0 Nonbonded energy_av (shifted): -127.3433 0.9589 0 Bond energy_av: 90.0645 0.2864 0 Bend energy_av: 82.4850 0.2018 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3352 0.2619 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.746530 0.1474 Running Averages and Errors from 163 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16300.0000 0 Temperature_av: 330.0619 0.7829 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.8722 1.9264 0 Total energy_av (shifted): 573.8722 1.9264 0 Total kinetic energy_av: 259.3335 0.6151 0 Total potential energy_av: 314.5387 1.4618 0 Total pot. energy_av (shifted): 314.5387 1.4618 0 Nonbonded energy_av: -127.3098 0.9536 0 Nonbonded energy_av (shifted): -127.3098 0.9536 0 Bond energy_av: 90.0521 0.2849 0 Bend energy_av: 82.4836 0.2006 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3128 0.2612 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.738644 0.1467 Running Averages and Errors from 164 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16400.0000 0 Temperature_av: 330.0150 0.7795 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.7273 1.9201 0 Total energy_av (shifted): 573.7273 1.9201 0 Total kinetic energy_av: 259.2966 0.6124 0 Total potential energy_av: 314.4306 1.4569 0 Total pot. energy_av (shifted): 314.4306 1.4569 0 Nonbonded energy_av: -127.3521 0.9487 0 Nonbonded energy_av (shifted): -127.3521 0.9487 0 Bond energy_av: 90.0244 0.2845 0 Bend energy_av: 82.4820 0.1994 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2764 0.2622 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.727407 0.1463 Running Averages and Errors from 165 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16500.0000 0 Temperature_av: 329.9445 0.7779 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.6188 1.9115 0 Total energy_av (shifted): 573.6188 1.9115 0 Total kinetic energy_av: 259.2412 0.6112 0 Total potential energy_av: 314.3776 1.4490 0 Total pot. energy_av (shifted): 314.3776 1.4490 0 Nonbonded energy_av: -127.3523 0.9430 0 Nonbonded energy_av (shifted): -127.3523 0.9430 0 Bond energy_av: 90.0014 0.2837 0 Bend energy_av: 82.4652 0.1989 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2633 0.2609 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.718734 0.1456 Running Averages and Errors from 166 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16600.0000 0 Temperature_av: 329.9544 0.7733 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.6717 1.9007 0 Total energy_av (shifted): 573.6717 1.9007 0 Total kinetic energy_av: 259.2490 0.6076 0 Total potential energy_av: 314.4227 1.4409 0 Total pot. energy_av (shifted): 314.4227 1.4409 0 Nonbonded energy_av: -127.3168 0.9380 0 Nonbonded energy_av (shifted): -127.3168 0.9380 0 Bond energy_av: 89.9999 0.2820 0 Bend energy_av: 82.4673 0.1977 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2723 0.2595 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.714414 0.1448 Running Averages and Errors from 167 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16700.0000 0 Temperature_av: 330.0051 0.7703 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.7411 1.8906 0 Total energy_av (shifted): 573.7411 1.8906 0 Total kinetic energy_av: 259.2889 0.6053 0 Total potential energy_av: 314.4523 1.4326 0 Total pot. energy_av (shifted): 314.4523 1.4326 0 Nonbonded energy_av: -127.3076 0.9324 0 Nonbonded energy_av (shifted): -127.3076 0.9324 0 Bond energy_av: 90.0186 0.2810 0 Bend energy_av: 82.4883 0.1976 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2529 0.2586 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.707403 0.1441 Running Averages and Errors from 168 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16800.0000 0 Temperature_av: 330.1283 0.7756 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.9335 1.8891 0 Total energy_av (shifted): 573.9335 1.8891 0 Total kinetic energy_av: 259.3856 0.6094 0 Total potential energy_av: 314.5478 1.4272 0 Total pot. energy_av (shifted): 314.5478 1.4272 0 Nonbonded energy_av: -127.2832 0.9271 0 Nonbonded energy_av (shifted): -127.2832 0.9271 0 Bond energy_av: 90.0568 0.2819 0 Bend energy_av: 82.5074 0.1974 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2669 0.2575 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.702737 0.1433 Running Averages and Errors from 169 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16900.0000 0 Temperature_av: 330.0842 0.7722 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.8869 1.8785 0 Total energy_av (shifted): 573.8869 1.8785 0 Total kinetic energy_av: 259.3510 0.6068 0 Total potential energy_av: 314.5359 1.4188 0 Total pot. energy_av (shifted): 314.5359 1.4188 0 Nonbonded energy_av: -127.2813 0.9216 0 Nonbonded energy_av (shifted): -127.2813 0.9216 0 Bond energy_av: 90.0570 0.2802 0 Bend energy_av: 82.4931 0.1967 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2671 0.2559 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.695083 0.1427 Running Averages and Errors from 170 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17000.0000 0 Temperature_av: 329.9847 0.7741 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.7180 1.8750 0 Total energy_av (shifted): 573.7180 1.8750 0 Total kinetic energy_av: 259.2728 0.6082 0 Total potential energy_av: 314.4451 1.4134 0 Total pot. energy_av (shifted): 314.4451 1.4134 0 Nonbonded energy_av: -127.3462 0.9185 0 Nonbonded energy_av (shifted): -127.3462 0.9185 0 Bond energy_av: 90.0359 0.2793 0 Bend energy_av: 82.4630 0.1979 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2923 0.2557 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.703139 0.1421 Running Averages and Errors from 171 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17100.0000 0 Temperature_av: 329.8715 0.7778 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.5706 1.8699 0 Total energy_av (shifted): 573.5706 1.8699 0 Total kinetic energy_av: 259.1839 0.6112 0 Total potential energy_av: 314.3868 1.4063 0 Total pot. energy_av (shifted): 314.3868 1.4063 0 Nonbonded energy_av: -127.3575 0.9132 0 Nonbonded energy_av (shifted): -127.3575 0.9132 0 Bond energy_av: 90.0142 0.2786 0 Bend energy_av: 82.4300 0.1994 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3001 0.2543 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.698454 0.1413 Running Averages and Errors from 172 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17200.0000 0 Temperature_av: 329.8423 0.7739 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.4933 1.8606 0 Total energy_av (shifted): 573.4933 1.8606 0 Total kinetic energy_av: 259.1609 0.6080 0 Total potential energy_av: 314.3325 1.3991 0 Total pot. energy_av (shifted): 314.3325 1.3991 0 Nonbonded energy_av: -127.3833 0.9082 0 Nonbonded energy_av (shifted): -127.3833 0.9082 0 Bond energy_av: 90.0086 0.2770 0 Bend energy_av: 82.4165 0.1987 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2907 0.2530 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.709166 0.1409 Running Averages and Errors from 173 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17300.0000 0 Temperature_av: 329.8807 0.7703 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.5451 1.8505 0 Total energy_av (shifted): 573.5451 1.8505 0 Total kinetic energy_av: 259.1911 0.6053 0 Total potential energy_av: 314.3540 1.3912 0 Total pot. energy_av (shifted): 314.3540 1.3912 0 Nonbonded energy_av: -127.3892 0.9030 0 Nonbonded energy_av (shifted): -127.3892 0.9030 0 Bond energy_av: 90.0228 0.2757 0 Bend energy_av: 82.4132 0.1976 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3072 0.2521 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.699142 0.1404 Running Averages and Errors from 174 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17400.0000 0 Temperature_av: 330.0036 0.7757 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.7355 1.8496 0 Total energy_av (shifted): 573.7355 1.8496 0 Total kinetic energy_av: 259.2877 0.6095 0 Total potential energy_av: 314.4478 1.3864 0 Total pot. energy_av (shifted): 314.4478 1.3864 0 Nonbonded energy_av: -127.3802 0.8978 0 Nonbonded energy_av (shifted): -127.3802 0.8978 0 Bond energy_av: 90.0590 0.2765 0 Bend energy_av: 82.4404 0.1984 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3286 0.2515 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.691241 0.1399 Running Averages and Errors from 175 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17500.0000 0 Temperature_av: 330.0680 0.7739 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.7902 1.8399 0 Total energy_av (shifted): 573.7902 1.8399 0 Total kinetic energy_av: 259.3383 0.6081 0 Total potential energy_av: 314.4520 1.3784 0 Total pot. energy_av (shifted): 314.4520 1.3784 0 Nonbonded energy_av: -127.4147 0.8933 0 Nonbonded energy_av (shifted): -127.4147 0.8933 0 Bond energy_av: 90.0866 0.2763 0 Bend energy_av: 82.4486 0.1974 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3315 0.2501 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.694616 0.1391 Running Averages and Errors from 176 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17600.0000 0 Temperature_av: 330.0427 0.7699 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.7755 1.8294 0 Total energy_av (shifted): 573.7755 1.8294 0 Total kinetic energy_av: 259.3184 0.6049 0 Total potential energy_av: 314.4572 1.3706 0 Total pot. energy_av (shifted): 314.4572 1.3706 0 Nonbonded energy_av: -127.4074 0.8883 0 Nonbonded energy_av (shifted): -127.4074 0.8883 0 Bond energy_av: 90.0818 0.2748 0 Bend energy_av: 82.4453 0.1963 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3374 0.2487 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.685829 0.1386 Running Averages and Errors from 177 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17700.0000 0 Temperature_av: 329.9899 0.7674 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.7536 1.8192 0 Total energy_av (shifted): 573.7536 1.8192 0 Total kinetic energy_av: 259.2769 0.6030 0 Total potential energy_av: 314.4767 1.3630 0 Total pot. energy_av (shifted): 314.4767 1.3630 0 Nonbonded energy_av: -127.3637 0.8843 0 Nonbonded energy_av (shifted): -127.3637 0.8843 0 Bond energy_av: 90.0649 0.2738 0 Bend energy_av: 82.4345 0.1955 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3410 0.2474 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.683412 0.1378 Running Averages and Errors from 178 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17800.0000 0 Temperature_av: 329.9027 0.7680 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.5779 1.8175 0 Total energy_av (shifted): 573.5779 1.8175 0 Total kinetic energy_av: 259.2084 0.6035 0 Total potential energy_av: 314.3696 1.3595 0 Total pot. energy_av (shifted): 314.3696 1.3595 0 Nonbonded energy_av: -127.4109 0.8806 0 Nonbonded energy_av (shifted): -127.4109 0.8806 0 Bond energy_av: 90.0518 0.2725 0 Bend energy_av: 82.4120 0.1957 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3168 0.2472 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.673191 0.1374 Running Averages and Errors from 179 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17900.0000 0 Temperature_av: 329.8217 0.7680 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.4470 1.8120 0 Total energy_av (shifted): 573.4470 1.8120 0 Total kinetic energy_av: 259.1447 0.6034 0 Total potential energy_av: 314.3023 1.3536 0 Total pot. energy_av (shifted): 314.3023 1.3536 0 Nonbonded energy_av: -127.4240 0.8758 0 Nonbonded energy_av (shifted): -127.4240 0.8758 0 Bond energy_av: 90.0329 0.2717 0 Bend energy_av: 82.3894 0.1959 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3040 0.2461 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.665084 0.1369 Running Averages and Errors from 180 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18000.0000 0 Temperature_av: 329.8870 0.7665 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.6660 1.8152 0 Total energy_av (shifted): 573.6660 1.8152 0 Total kinetic energy_av: 259.1960 0.6023 0 Total potential energy_av: 314.4699 1.3564 0 Total pot. energy_av (shifted): 314.4699 1.3564 0 Nonbonded energy_av: -127.3447 0.8745 0 Nonbonded energy_av (shifted): -127.3447 0.8745 0 Bond energy_av: 90.0648 0.2720 0 Bend energy_av: 82.4081 0.1957 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3417 0.2476 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.663766 0.1361 Running Averages and Errors from 181 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18100.0000 0 Temperature_av: 329.9517 0.7650 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.8007 1.8101 0 Total energy_av (shifted): 573.8007 1.8101 0 Total kinetic energy_av: 259.2469 0.6011 0 Total potential energy_av: 314.5538 1.3515 0 Total pot. energy_av (shifted): 314.5538 1.3515 0 Nonbonded energy_av: -127.3191 0.8700 0 Nonbonded energy_av (shifted): -127.3191 0.8700 0 Bond energy_av: 90.0964 0.2724 0 Bend energy_av: 82.4196 0.1949 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3570 0.2467 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.656114 0.1356 Running Averages and Errors from 182 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18200.0000 0 Temperature_av: 329.9600 0.7609 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.9226 1.8043 0 Total energy_av (shifted): 573.9226 1.8043 0 Total kinetic energy_av: 259.2534 0.5978 0 Total potential energy_av: 314.6692 1.3490 0 Total pot. energy_av (shifted): 314.6692 1.3490 0 Nonbonded energy_av: -127.2423 0.8686 0 Nonbonded energy_av (shifted): -127.2423 0.8686 0 Bond energy_av: 90.1114 0.2713 0 Bend energy_av: 82.4149 0.1939 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3852 0.2470 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.649295 0.1350 Running Averages and Errors from 183 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18300.0000 0 Temperature_av: 329.9688 0.7567 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.9994 1.7961 0 Total energy_av (shifted): 573.9994 1.7961 0 Total kinetic energy_av: 259.2604 0.5946 0 Total potential energy_av: 314.7390 1.3434 0 Total pot. energy_av (shifted): 314.7390 1.3434 0 Nonbonded energy_av: -127.1994 0.8649 0 Nonbonded energy_av (shifted): -127.1994 0.8649 0 Bond energy_av: 90.1178 0.2699 0 Bend energy_av: 82.4246 0.1931 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3960 0.2459 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.641646 0.1345 Running Averages and Errors from 184 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18400.0000 0 Temperature_av: 329.9215 0.7541 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.9406 1.7872 0 Total energy_av (shifted): 573.9406 1.7872 0 Total kinetic energy_av: 259.2232 0.5925 0 Total potential energy_av: 314.7174 1.3363 0 Total pot. energy_av (shifted): 314.7174 1.3363 0 Nonbonded energy_av: -127.1759 0.8605 0 Nonbonded energy_av (shifted): -127.1759 0.8605 0 Bond energy_av: 90.1021 0.2689 0 Bend energy_av: 82.4068 0.1929 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3844 0.2448 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.632466 0.1341 Running Averages and Errors from 185 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18500.0000 0 Temperature_av: 329.8505 0.7534 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.8842 1.7784 0 Total energy_av (shifted): 573.8842 1.7784 0 Total kinetic energy_av: 259.1674 0.5919 0 Total potential energy_av: 314.7169 1.3290 0 Total pot. energy_av (shifted): 314.7169 1.3290 0 Nonbonded energy_av: -127.1417 0.8566 0 Nonbonded energy_av (shifted): -127.1417 0.8566 0 Bond energy_av: 90.0911 0.2676 0 Bend energy_av: 82.3908 0.1925 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3767 0.2436 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.624368 0.1336 Running Averages and Errors from 186 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18600.0000 0 Temperature_av: 329.8635 0.7494 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.8060 1.7706 0 Total energy_av (shifted): 573.8060 1.7706 0 Total kinetic energy_av: 259.1776 0.5888 0 Total potential energy_av: 314.6284 1.3248 0 Total pot. energy_av (shifted): 314.6284 1.3248 0 Nonbonded energy_av: -127.2060 0.8544 0 Nonbonded energy_av (shifted): -127.2060 0.8544 0 Bond energy_av: 90.0929 0.2662 0 Bend energy_av: 82.3865 0.1915 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3551 0.2432 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.641283 0.1339 Running Averages and Errors from 187 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18700.0000 0 Temperature_av: 329.8936 0.7460 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.9046 1.7638 0 Total energy_av (shifted): 573.9046 1.7638 0 Total kinetic energy_av: 259.2013 0.5862 0 Total potential energy_av: 314.7033 1.3199 0 Total pot. energy_av (shifted): 314.7033 1.3199 0 Nonbonded energy_av: -127.1382 0.8525 0 Nonbonded energy_av (shifted): -127.1382 0.8525 0 Bond energy_av: 90.1013 0.2649 0 Bend energy_av: 82.3891 0.1905 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3511 0.2420 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.634066 0.1334 Running Averages and Errors from 188 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18800.0000 0 Temperature_av: 329.9585 0.7449 0 Density_av: 0.0411 0.0000 0 Total energy_av: 574.1186 1.7674 0 Total energy_av (shifted): 574.1186 1.7674 0 Total kinetic energy_av: 259.2522 0.5853 0 Total potential energy_av: 314.8664 1.3229 0 Total pot. energy_av (shifted): 314.8664 1.3229 0 Nonbonded energy_av: -127.0487 0.8526 0 Nonbonded energy_av (shifted): -127.0487 0.8526 0 Bond energy_av: 90.1356 0.2657 0 Bend energy_av: 82.4015 0.1899 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3779 0.2422 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.628162 0.1328 Running Averages and Errors from 189 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18900.0000 0 Temperature_av: 330.0185 0.7433 0 Density_av: 0.0411 0.0000 0 Total energy_av: 574.2882 1.7662 0 Total energy_av (shifted): 574.2882 1.7662 0 Total kinetic energy_av: 259.2994 0.5841 0 Total potential energy_av: 314.9888 1.3216 0 Total pot. energy_av (shifted): 314.9888 1.3216 0 Nonbonded energy_av: -126.9630 0.8524 0 Nonbonded energy_av (shifted): -126.9630 0.8524 0 Bond energy_av: 90.1632 0.2657 0 Bend energy_av: 82.4067 0.1889 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3819 0.2409 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.620528 0.1324 Running Averages and Errors from 190 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19000.0000 0 Temperature_av: 330.0413 0.7398 0 Density_av: 0.0411 0.0000 0 Total energy_av: 574.3093 1.7570 0 Total energy_av (shifted): 574.3093 1.7570 0 Total kinetic energy_av: 259.3172 0.5812 0 Total potential energy_av: 314.9921 1.3146 0 Total pot. energy_av (shifted): 314.9921 1.3146 0 Nonbonded energy_av: -126.9643 0.8479 0 Nonbonded energy_av (shifted): -126.9643 0.8479 0 Bond energy_av: 90.1807 0.2649 0 Bend energy_av: 82.4083 0.1880 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3674 0.2401 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.614756 0.1318 Running Averages and Errors from 191 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19100.0000 0 Temperature_av: 329.9471 0.7419 0 Density_av: 0.0411 0.0000 0 Total energy_av: 574.0743 1.7635 0 Total energy_av (shifted): 574.0743 1.7635 0 Total kinetic energy_av: 259.2433 0.5829 0 Total potential energy_av: 314.8310 1.3176 0 Total pot. energy_av (shifted): 314.8310 1.3176 0 Nonbonded energy_av: -127.0514 0.8480 0 Nonbonded energy_av (shifted): -127.0514 0.8480 0 Bond energy_av: 90.1616 0.2642 0 Bend energy_av: 82.3895 0.1879 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3313 0.2415 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.623217 0.1314 Running Averages and Errors from 192 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19200.0000 0 Temperature_av: 329.8524 0.7441 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.8496 1.7687 0 Total energy_av (shifted): 573.8496 1.7687 0 Total kinetic energy_av: 259.1689 0.5846 0 Total potential energy_av: 314.6808 1.3193 0 Total pot. energy_av (shifted): 314.6808 1.3193 0 Nonbonded energy_av: -127.1181 0.8462 0 Nonbonded energy_av (shifted): -127.1181 0.8462 0 Bond energy_av: 90.1303 0.2647 0 Bend energy_av: 82.3660 0.1884 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3025 0.2420 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.618084 0.1308 Running Averages and Errors from 193 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19300.0000 0 Temperature_av: 329.7141 0.7530 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.5231 1.7895 0 Total energy_av (shifted): 573.5231 1.7895 0 Total kinetic energy_av: 259.0602 0.5917 0 Total potential energy_av: 314.4629 1.3304 0 Total pot. energy_av (shifted): 314.4629 1.3304 0 Nonbonded energy_av: -127.2293 0.8491 0 Nonbonded energy_av (shifted): -127.2293 0.8491 0 Bond energy_av: 90.0943 0.2658 0 Bend energy_av: 82.3308 0.1907 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2671 0.2433 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.617321 0.1301 Running Averages and Errors from 194 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19400.0000 0 Temperature_av: 329.6796 0.7499 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.3767 1.7863 0 Total energy_av (shifted): 573.3767 1.7863 0 Total kinetic energy_av: 259.0331 0.5892 0 Total potential energy_av: 314.3436 1.3289 0 Total pot. energy_av (shifted): 314.3436 1.3289 0 Nonbonded energy_av: -127.3200 0.8496 0 Nonbonded energy_av (shifted): -127.3200 0.8496 0 Bond energy_av: 90.0794 0.2648 0 Bend energy_av: 82.3362 0.1898 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2480 0.2428 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.618074 0.1294 Running Averages and Errors from 195 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19500.0000 0 Temperature_av: 329.6701 0.7461 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.3360 1.7776 0 Total energy_av (shifted): 573.3360 1.7776 0 Total kinetic energy_av: 259.0256 0.5862 0 Total potential energy_av: 314.3104 1.3225 0 Total pot. energy_av (shifted): 314.3104 1.3225 0 Nonbonded energy_av: -127.3363 0.8454 0 Nonbonded energy_av (shifted): -127.3363 0.8454 0 Bond energy_av: 90.0758 0.2635 0 Bend energy_av: 82.3285 0.1890 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2425 0.2416 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.612919 0.1289 Running Averages and Errors from 196 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19600.0000 0 Temperature_av: 329.6972 0.7428 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.4483 1.7720 0 Total energy_av (shifted): 573.4483 1.7720 0 Total kinetic energy_av: 259.0469 0.5836 0 Total potential energy_av: 314.4013 1.3188 0 Total pot. energy_av (shifted): 314.4013 1.3188 0 Nonbonded energy_av: -127.2939 0.8421 0 Nonbonded energy_av (shifted): -127.2939 0.8421 0 Bond energy_av: 90.1028 0.2635 0 Bend energy_av: 82.3301 0.1880 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2624 0.2412 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.607938 0.1283 Running Averages and Errors from 197 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19700.0000 0 Temperature_av: 329.8119 0.7479 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.6948 1.7802 0 Total energy_av (shifted): 573.6948 1.7802 0 Total kinetic energy_av: 259.1370 0.5876 0 Total potential energy_av: 314.5577 1.3214 0 Total pot. energy_av (shifted): 314.5577 1.3214 0 Nonbonded energy_av: -127.2412 0.8395 0 Nonbonded energy_av (shifted): -127.2412 0.8395 0 Bond energy_av: 90.1510 0.2666 0 Bend energy_av: 82.3628 0.1899 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2851 0.2411 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.601874 0.1278 Running Averages and Errors from 198 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19800.0000 0 Temperature_av: 329.9033 0.7497 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.8805 1.7808 0 Total energy_av (shifted): 573.8805 1.7808 0 Total kinetic energy_av: 259.2089 0.5890 0 Total potential energy_av: 314.6716 1.3196 0 Total pot. energy_av (shifted): 314.6716 1.3196 0 Nonbonded energy_av: -127.1982 0.8363 0 Nonbonded energy_av (shifted): -127.1982 0.8363 0 Bond energy_av: 90.1798 0.2668 0 Bend energy_av: 82.3862 0.1904 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.3038 0.2406 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.595482 0.1273 Running Averages and Errors from 199 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19900.0000 0 Temperature_av: 329.9415 0.7469 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.9005 1.7720 0 Total energy_av (shifted): 573.9005 1.7720 0 Total kinetic energy_av: 259.2389 0.5868 0 Total potential energy_av: 314.6617 1.3130 0 Total pot. energy_av (shifted): 314.6617 1.3130 0 Nonbonded energy_av: -127.2165 0.8323 0 Nonbonded energy_av (shifted): -127.2165 0.8323 0 Bond energy_av: 90.1993 0.2662 0 Bend energy_av: 82.3965 0.1897 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2824 0.2403 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.587712 0.1269 Running Averages and Errors from 200 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 20000.0000 0 Temperature_av: 329.8692 0.7466 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.7656 1.7683 0 Total energy_av (shifted): 573.7656 1.7683 0 Total kinetic energy_av: 259.1821 0.5866 0 Total potential energy_av: 314.5836 1.3088 0 Total pot. energy_av (shifted): 314.5836 1.3088 0 Nonbonded energy_av: -127.2498 0.8288 0 Nonbonded energy_av (shifted): -127.2498 0.8288 0 Bond energy_av: 90.1865 0.2651 0 Bend energy_av: 82.3820 0.1893 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2648 0.2398 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.579693 0.1265 Running Averages and Errors from 200 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 20000.0000 0 Temperature_av: 329.8692 0.7466 0 Density_av: 0.0411 0.0000 0 Total energy_av: 573.7656 1.7683 0 Total energy_av (shifted): 573.7656 1.7683 0 Total kinetic energy_av: 259.1821 0.5866 0 Total potential energy_av: 314.5836 1.3088 0 Total pot. energy_av (shifted): 314.5836 1.3088 0 Nonbonded energy_av: -127.2498 0.8288 0 Nonbonded energy_av (shifted): -127.2498 0.8288 0 Bond energy_av: 90.1865 0.2651 0 Bend energy_av: 82.3820 0.1893 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 269.2648 0.2398 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 2.579693 0.1265 Elapsed run time [min.]: 111.050 Date: Tue Dec 1 13:33:35 2009 Hostname: m5-19-5.local End of simulation!!!