@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ @@@@@@ Biological Molecule Simulation Code @@@@@@ @@@@@@ by Nitin Rathore @@@@@@ @@@@@@ & Thomas Knotts @@@@@@ @@@@@@ University of Wisconsin, Madison @@@@@@ @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ Filename: ./OUTPUT/BOX1/simul1.output Date and Time: Tue Dec 1 11:42:32 2009 Hostname: m5-19-3.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 : 290.000000 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) : -1259670137 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: 292.3511 0.0000 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.4643 0.0000 0 Total energy_av (shifted): 261.4643 0.0000 0 Total kinetic energy_av: 229.7037 0.0000 0 Total potential energy_av: 31.7606 0.0000 0 Total pot. energy_av (shifted): 31.7606 0.0000 0 Nonbonded energy_av: -363.1445 0.0000 0 Nonbonded energy_av (shifted): -363.1445 0.0000 0 Bond energy_av: 75.9269 0.0000 0 Bend energy_av: 70.3158 0.0000 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.6624 0.0000 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.452950 0.0000 Running Averages and Errors from 2 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 200.0000 0 Temperature_av: 291.4327 0.9184 0 Density_av: 0.0411 0.0000 0 Total energy_av: 262.5345 1.0702 0 Total energy_av (shifted): 262.5345 1.0702 0 Total kinetic energy_av: 228.9820 0.7216 0 Total potential energy_av: 33.5525 1.7919 0 Total pot. energy_av (shifted): 33.5525 1.7919 0 Nonbonded energy_av: -360.6494 2.4952 0 Nonbonded energy_av (shifted): -360.6494 2.4952 0 Bond energy_av: 75.4381 0.4888 0 Bend energy_av: 69.3950 0.9209 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 249.3688 0.7064 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.351904 0.1010 Running Averages and Errors from 3 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 300.0000 0 Temperature_av: 292.6561 1.3334 0 Density_av: 0.0411 0.0000 0 Total energy_av: 263.6680 1.2909 0 Total energy_av (shifted): 263.6680 1.2909 0 Total kinetic energy_av: 229.9433 1.0476 0 Total potential energy_av: 33.7247 1.0488 0 Total pot. energy_av (shifted): 33.7247 1.0488 0 Nonbonded energy_av: -361.1546 1.5266 0 Nonbonded energy_av (shifted): -361.1546 1.5266 0 Bond energy_av: 76.1437 0.7599 0 Bend energy_av: 69.7666 0.6486 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.9691 0.5710 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.343797 0.0589 Running Averages and Errors from 4 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 400.0000 0 Temperature_av: 290.2758 2.5602 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.8386 3.9366 0 Total energy_av (shifted): 259.8386 3.9366 0 Total kinetic energy_av: 228.0731 2.0116 0 Total potential energy_av: 31.7656 2.0948 0 Total pot. energy_av (shifted): 31.7656 2.0948 0 Nonbonded energy_av: -361.4935 1.1314 0 Nonbonded energy_av (shifted): -361.4935 1.1314 0 Bond energy_av: 75.6833 0.7076 0 Bend energy_av: 68.9566 0.9308 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.6192 0.5343 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.298045 0.0619 Running Averages and Errors from 5 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 500.0000 0 Temperature_av: 289.3415 2.1922 0 Density_av: 0.0411 0.0000 0 Total energy_av: 257.8623 3.6337 0 Total energy_av (shifted): 257.8623 3.6337 0 Total kinetic energy_av: 227.3389 1.7224 0 Total potential energy_av: 30.5233 2.0435 0 Total pot. energy_av (shifted): 30.5233 2.0435 0 Nonbonded energy_av: -362.1842 1.1158 0 Nonbonded energy_av (shifted): -362.1842 1.1158 0 Bond energy_av: 75.4138 0.6108 0 Bend energy_av: 68.8228 0.7333 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.4709 0.4396 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.260486 0.0609 Running Averages and Errors from 6 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 600.0000 0 Temperature_av: 290.0443 1.9230 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.5768 3.4267 0 Total energy_av (shifted): 259.5768 3.4267 0 Total kinetic energy_av: 227.8912 1.5109 0 Total potential energy_av: 31.6856 2.0334 0 Total pot. energy_av (shifted): 31.6856 2.0334 0 Nonbonded energy_av: -361.5057 1.1359 0 Nonbonded energy_av (shifted): -361.5057 1.1359 0 Bond energy_av: 75.6144 0.5375 0 Bend energy_av: 69.0478 0.6396 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.5292 0.3637 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.218540 0.0650 Running Averages and Errors from 7 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 700.0000 0 Temperature_av: 291.0881 1.9315 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.1108 3.2773 0 Total energy_av (shifted): 261.1108 3.2773 0 Total kinetic energy_av: 228.7113 1.5176 0 Total potential energy_av: 32.3995 1.8609 0 Total pot. energy_av (shifted): 32.3995 1.8609 0 Nonbonded energy_av: -361.4911 0.9601 0 Nonbonded energy_av (shifted): -361.4911 0.9601 0 Bond energy_av: 75.9141 0.5442 0 Bend energy_av: 69.4632 0.6817 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.5133 0.3078 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.173489 0.0711 Running Averages and Errors from 8 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 800.0000 0 Temperature_av: 292.0411 1.9252 0 Density_av: 0.0411 nan 0 Total energy_av: 262.4608 3.1429 0 Total energy_av (shifted): 262.4608 3.1429 0 Total kinetic energy_av: 229.4601 1.5126 0 Total potential energy_av: 33.0007 1.7201 0 Total pot. energy_av (shifted): 33.0007 1.7201 0 Nonbonded energy_av: -361.3939 0.8372 0 Nonbonded energy_av (shifted): -361.3939 0.8372 0 Bond energy_av: 76.1635 0.5332 0 Bend energy_av: 69.6684 0.6251 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.5627 0.2711 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.150800 0.0656 Running Averages and Errors from 9 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 900.0000 0 Temperature_av: 292.6104 1.7907 0 Density_av: 0.0411 nan 0 Total energy_av: 263.6601 3.0201 0 Total energy_av (shifted): 263.6601 3.0201 0 Total kinetic energy_av: 229.9074 1.4070 0 Total potential energy_av: 33.7527 1.6932 0 Total pot. energy_av (shifted): 33.7527 1.6932 0 Nonbonded energy_av: -360.9427 0.8653 0 Nonbonded energy_av (shifted): -360.9427 0.8653 0 Bond energy_av: 76.3928 0.5232 0 Bend energy_av: 69.8027 0.5674 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.4999 0.2472 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.142347 0.0585 Running Averages and Errors from 10 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1000.0000 0 Temperature_av: 292.6945 1.6039 0 Density_av: 0.0411 nan 0 Total energy_av: 263.7646 2.7033 0 Total energy_av (shifted): 263.7646 2.7033 0 Total kinetic energy_av: 229.9735 1.2602 0 Total potential energy_av: 33.7911 1.5149 0 Total pot. energy_av (shifted): 33.7911 1.5149 0 Nonbonded energy_av: -360.8161 0.7842 0 Nonbonded energy_av (shifted): -360.8161 0.7842 0 Bond energy_av: 76.4439 0.4708 0 Bend energy_av: 69.6865 0.5206 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.4767 0.2223 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.135378 0.0528 Running Averages and Errors from 11 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1100.0000 0 Temperature_av: 291.8801 1.6637 0 Density_av: 0.0411 nan 0 Total energy_av: 262.0841 2.9670 0 Total energy_av (shifted): 262.0841 2.9670 0 Total kinetic energy_av: 229.3336 1.3072 0 Total potential energy_av: 32.7505 1.7206 0 Total pot. energy_av (shifted): 32.7505 1.7206 0 Nonbonded energy_av: -361.4603 0.9582 0 Nonbonded energy_av (shifted): -361.4603 0.9582 0 Bond energy_av: 76.3384 0.4387 0 Bend energy_av: 69.4422 0.5305 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.4303 0.2064 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.144194 0.0485 Running Averages and Errors from 12 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1200.0000 0 Temperature_av: 291.0547 1.7286 0 Density_av: 0.0411 nan 0 Total energy_av: 260.7733 3.0090 0 Total energy_av (shifted): 260.7733 3.0090 0 Total kinetic energy_av: 228.6850 1.3582 0 Total potential energy_av: 32.0883 1.7046 0 Total pot. energy_av (shifted): 32.0883 1.7046 0 Nonbonded energy_av: -361.6035 0.8864 0 Nonbonded energy_av (shifted): -361.6035 0.8864 0 Bond energy_av: 76.2030 0.4228 0 Bend energy_av: 69.1721 0.5545 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3167 0.2199 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.162299 0.0479 Running Averages and Errors from 13 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1300.0000 0 Temperature_av: 290.8649 1.6014 0 Density_av: 0.0411 nan 0 Total energy_av: 260.5287 2.7787 0 Total energy_av (shifted): 260.5287 2.7787 0 Total kinetic energy_av: 228.5360 1.2582 0 Total potential energy_av: 31.9927 1.5709 0 Total pot. energy_av (shifted): 31.9927 1.5709 0 Nonbonded energy_av: -361.5758 0.8158 0 Nonbonded energy_av (shifted): -361.5758 0.8158 0 Bond energy_av: 76.1418 0.3937 0 Bend energy_av: 69.1109 0.5137 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3158 0.2023 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.148199 0.0462 Running Averages and Errors from 14 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1400.0000 0 Temperature_av: 290.7130 1.4903 0 Density_av: 0.0411 nan 0 Total energy_av: 260.0102 2.6243 0 Total energy_av (shifted): 260.0101 2.6243 0 Total kinetic energy_av: 228.4166 1.1710 0 Total potential energy_av: 31.5936 1.5082 0 Total pot. energy_av (shifted): 31.5936 1.5082 0 Nonbonded energy_av: -361.9504 0.8431 0 Nonbonded energy_av (shifted): -361.9504 0.8431 0 Bond energy_av: 76.1779 0.3662 0 Bend energy_av: 69.0880 0.4762 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2782 0.1911 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.166771 0.0467 Running Averages and Errors from 15 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1500.0000 0 Temperature_av: 291.0789 1.4349 0 Density_av: 0.0411 nan 0 Total energy_av: 260.5925 2.5115 0 Total energy_av (shifted): 260.5925 2.5115 0 Total kinetic energy_av: 228.7041 1.1274 0 Total potential energy_av: 31.8884 1.4346 0 Total pot. energy_av (shifted): 31.8884 1.4346 0 Nonbonded energy_av: -361.8960 0.7868 0 Nonbonded energy_av (shifted): -361.8960 0.7868 0 Bond energy_av: 76.2578 0.3502 0 Bend energy_av: 69.2591 0.4752 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2675 0.1782 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.172595 0.0438 Running Averages and Errors from 16 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1600.0000 0 Temperature_av: 291.7356 1.4942 0 Density_av: 0.0411 nan 0 Total energy_av: 261.6662 2.5830 0 Total energy_av (shifted): 261.6662 2.5830 0 Total kinetic energy_av: 229.2200 1.1740 0 Total potential energy_av: 32.4461 1.4533 0 Total pot. energy_av (shifted): 32.4461 1.4533 0 Nonbonded energy_av: -361.5771 0.8021 0 Nonbonded energy_av (shifted): -361.5771 0.8021 0 Bond energy_av: 76.3478 0.3397 0 Bend energy_av: 69.4214 0.4732 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2541 0.1672 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.180287 0.0417 Running Averages and Errors from 17 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1700.0000 0 Temperature_av: 291.8151 1.4058 0 Density_av: 0.0411 nan 0 Total energy_av: 261.9969 2.4488 0 Total energy_av (shifted): 261.9968 2.4488 0 Total kinetic energy_av: 229.2825 1.1046 0 Total potential energy_av: 32.7144 1.3912 0 Total pot. energy_av (shifted): 32.7144 1.3912 0 Nonbonded energy_av: -361.2592 0.8178 0 Nonbonded energy_av (shifted): -361.2592 0.8178 0 Bond energy_av: 76.3551 0.3192 0 Bend energy_av: 69.3352 0.4528 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2833 0.1598 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.183442 0.0393 Running Averages and Errors from 18 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1800.0000 0 Temperature_av: 291.4556 1.3733 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.5884 2.3446 0 Total energy_av (shifted): 261.5884 2.3446 0 Total kinetic energy_av: 229.0001 1.0790 0 Total potential energy_av: 32.5884 1.3177 0 Total pot. energy_av (shifted): 32.5884 1.3177 0 Nonbonded energy_av: -361.2538 0.7710 0 Nonbonded energy_av (shifted): -361.2538 0.7710 0 Bond energy_av: 76.3062 0.3049 0 Bend energy_av: 69.2198 0.4422 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3162 0.1542 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.197031 0.0395 Running Averages and Errors from 19 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 1900.0000 0 Temperature_av: 290.9992 1.3769 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.7964 2.3549 0 Total energy_av (shifted): 260.7964 2.3549 0 Total kinetic energy_av: 228.6414 1.0818 0 Total potential energy_av: 32.1550 1.3196 0 Total pot. energy_av (shifted): 32.1550 1.3196 0 Nonbonded energy_av: -361.5308 0.7801 0 Nonbonded energy_av (shifted): -361.5308 0.7801 0 Bond energy_av: 76.2084 0.3045 0 Bend energy_av: 69.1457 0.4248 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3317 0.1467 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.211790 0.0401 Running Averages and Errors from 20 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2000.0000 0 Temperature_av: 290.5724 1.3742 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.0856 2.3444 0 Total energy_av (shifted): 260.0856 2.3444 0 Total kinetic energy_av: 228.3061 1.0797 0 Total potential energy_av: 31.7795 1.3070 0 Total pot. energy_av (shifted): 31.7795 1.3070 0 Nonbonded energy_av: -361.6301 0.7467 0 Nonbonded energy_av (shifted): -361.6301 0.7467 0 Bond energy_av: 76.0799 0.3162 0 Bend energy_av: 69.0490 0.4144 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2808 0.1482 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.212212 0.0381 Running Averages and Errors from 21 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2100.0000 0 Temperature_av: 290.3176 1.3317 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.4914 2.3078 0 Total energy_av (shifted): 259.4914 2.3078 0 Total kinetic energy_av: 228.1059 1.0463 0 Total potential energy_av: 31.3855 1.3041 0 Total pot. energy_av (shifted): 31.3855 1.3041 0 Nonbonded energy_av: -361.8522 0.7442 0 Nonbonded energy_av (shifted): -361.8522 0.7442 0 Bond energy_av: 76.0272 0.3053 0 Bend energy_av: 68.9752 0.4010 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2353 0.1481 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.204346 0.0371 Running Averages and Errors from 22 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2200.0000 0 Temperature_av: 290.6274 1.3070 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.9173 2.2412 0 Total energy_av (shifted): 259.9172 2.2412 0 Total kinetic energy_av: 228.3493 1.0269 0 Total potential energy_av: 31.5679 1.2567 0 Total pot. energy_av (shifted): 31.5679 1.2567 0 Nonbonded energy_av: -361.8741 0.7099 0 Nonbonded energy_av (shifted): -361.8741 0.7099 0 Bond energy_av: 76.0381 0.2913 0 Bend energy_av: 69.1160 0.4075 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2879 0.1507 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.200936 0.0355 Running Averages and Errors from 23 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2300.0000 0 Temperature_av: 290.9384 1.2870 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.3996 2.1952 0 Total energy_av (shifted): 260.3996 2.1952 0 Total kinetic energy_av: 228.5937 1.0112 0 Total potential energy_av: 31.8059 1.2242 0 Total pot. energy_av (shifted): 31.8059 1.2242 0 Nonbonded energy_av: -361.8322 0.6796 0 Nonbonded energy_av (shifted): -361.8322 0.6796 0 Bond energy_av: 76.1313 0.2936 0 Bend energy_av: 69.1975 0.3978 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3094 0.1456 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.195273 0.0344 Running Averages and Errors from 24 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2400.0000 0 Temperature_av: 291.2406 1.2687 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.8898 2.1582 0 Total energy_av (shifted): 260.8898 2.1582 0 Total kinetic energy_av: 228.8311 0.9968 0 Total potential energy_av: 32.0586 1.1990 0 Total pot. energy_av (shifted): 32.0586 1.1990 0 Nonbonded energy_av: -361.7206 0.6602 0 Nonbonded energy_av (shifted): -361.7206 0.6602 0 Bond energy_av: 76.1774 0.2848 0 Bend energy_av: 69.2364 0.3828 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3654 0.1502 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.185845 0.0343 Running Averages and Errors from 25 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2500.0000 0 Temperature_av: 291.3643 1.2232 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.1331 2.0843 0 Total energy_av (shifted): 261.1331 2.0843 0 Total kinetic energy_av: 228.9283 0.9611 0 Total potential energy_av: 32.2047 1.1593 0 Total pot. energy_av (shifted): 32.2047 1.1593 0 Nonbonded energy_av: -361.6610 0.6360 0 Nonbonded energy_av (shifted): -361.6610 0.6360 0 Bond energy_av: 76.2062 0.2747 0 Bend energy_av: 69.2850 0.3704 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3745 0.1444 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.177696 0.0339 Running Averages and Errors from 26 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2600.0000 0 Temperature_av: 291.1562 1.1935 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.7159 2.0455 0 Total energy_av (shifted): 260.7159 2.0455 0 Total kinetic energy_av: 228.7648 0.9377 0 Total potential energy_av: 31.9511 1.1424 0 Total pot. energy_av (shifted): 31.9511 1.1424 0 Nonbonded energy_av: -361.7647 0.6198 0 Nonbonded energy_av (shifted): -361.7647 0.6198 0 Bond energy_av: 76.1211 0.2773 0 Bend energy_av: 69.2277 0.3605 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3670 0.1389 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.173310 0.0328 Running Averages and Errors from 27 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2700.0000 0 Temperature_av: 290.9147 1.1735 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.2554 2.0214 0 Total energy_av (shifted): 260.2554 2.0214 0 Total kinetic energy_av: 228.5751 0.9221 0 Total potential energy_av: 31.6804 1.1321 0 Total pot. energy_av (shifted): 31.6804 1.1321 0 Nonbonded energy_av: -361.8657 0.6049 0 Nonbonded energy_av (shifted): -361.8657 0.6049 0 Bond energy_av: 76.0029 0.2918 0 Bend energy_av: 69.1807 0.3500 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3625 0.1337 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.165582 0.0325 Running Averages and Errors from 28 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2800.0000 0 Temperature_av: 290.7462 1.1433 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.9344 1.9742 0 Total energy_av (shifted): 259.9344 1.9742 0 Total kinetic energy_av: 228.4427 0.8983 0 Total potential energy_av: 31.4917 1.1071 0 Total pot. energy_av (shifted): 31.4917 1.1071 0 Nonbonded energy_av: -361.9675 0.5917 0 Nonbonded energy_av (shifted): -361.9675 0.5917 0 Bond energy_av: 75.9167 0.2941 0 Bend energy_av: 69.1713 0.3374 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3712 0.1292 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.152854 0.0338 Running Averages and Errors from 29 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 2900.0000 0 Temperature_av: 290.6732 1.1056 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.8045 1.9093 0 Total energy_av (shifted): 259.8045 1.9093 0 Total kinetic energy_av: 228.3853 0.8687 0 Total potential energy_av: 31.4192 1.0707 0 Total pot. energy_av (shifted): 31.4192 1.0707 0 Nonbonded energy_av: -362.0201 0.5734 0 Nonbonded energy_av (shifted): -362.0201 0.5734 0 Bond energy_av: 75.9149 0.2838 0 Bend energy_av: 69.1621 0.3257 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3623 0.1250 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.145321 0.0335 Running Averages and Errors from 30 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3000.0000 0 Temperature_av: 290.7708 1.0726 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.1589 1.8783 0 Total energy_av (shifted): 260.1589 1.8783 0 Total kinetic energy_av: 228.4620 0.8427 0 Total potential energy_av: 31.6969 1.0710 0 Total pot. energy_av (shifted): 31.6969 1.0710 0 Nonbonded energy_av: -361.8152 0.5906 0 Nonbonded energy_av (shifted): -361.8152 0.5906 0 Bond energy_av: 75.9459 0.2760 0 Bend energy_av: 69.1844 0.3155 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3817 0.1223 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.149223 0.0326 Running Averages and Errors from 31 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3100.0000 0 Temperature_av: 291.1150 1.0930 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.8428 1.9412 0 Total energy_av (shifted): 260.8428 1.9412 0 Total kinetic energy_av: 228.7324 0.8588 0 Total potential energy_av: 32.1103 1.1154 0 Total pot. energy_av (shifted): 32.1103 1.1154 0 Nonbonded energy_av: -361.5851 0.6159 0 Nonbonded energy_av (shifted): -361.5851 0.6159 0 Bond energy_av: 76.0388 0.2826 0 Bend energy_av: 69.2544 0.3130 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.4023 0.1201 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.145901 0.0317 Running Averages and Errors from 32 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3200.0000 0 Temperature_av: 291.4051 1.0973 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.3563 1.9484 0 Total energy_av (shifted): 261.3563 1.9484 0 Total kinetic energy_av: 228.9604 0.8622 0 Total potential energy_av: 32.3960 1.1171 0 Total pot. energy_av (shifted): 32.3960 1.1171 0 Nonbonded energy_av: -361.4405 0.6136 0 Nonbonded energy_av (shifted): -361.4405 0.6136 0 Bond energy_av: 76.1428 0.2927 0 Bend energy_av: 69.3052 0.3073 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3885 0.1171 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.143782 0.0308 Running Averages and Errors from 33 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3300.0000 0 Temperature_av: 291.5642 1.0754 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.8059 1.9412 0 Total energy_av (shifted): 261.8059 1.9412 0 Total kinetic energy_av: 229.0854 0.8450 0 Total potential energy_av: 32.7205 1.1303 0 Total pot. energy_av (shifted): 32.7205 1.1303 0 Nonbonded energy_av: -361.2155 0.6358 0 Nonbonded energy_av (shifted): -361.2155 0.6358 0 Bond energy_av: 76.1587 0.2842 0 Bend energy_av: 69.3782 0.3067 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3990 0.1139 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.149212 0.0303 Running Averages and Errors from 34 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3400.0000 0 Temperature_av: 291.2482 1.0901 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.3305 1.9423 0 Total energy_av (shifted): 261.3305 1.9423 0 Total kinetic energy_av: 228.8371 0.8565 0 Total potential energy_av: 32.4934 1.1198 0 Total pot. energy_av (shifted): 32.4934 1.1198 0 Nonbonded energy_av: -361.2669 0.6190 0 Nonbonded energy_av (shifted): -361.2669 0.6190 0 Bond energy_av: 76.0179 0.3096 0 Bend energy_av: 69.3490 0.2990 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3934 0.1107 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.153078 0.0297 Running Averages and Errors from 35 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3500.0000 0 Temperature_av: 290.9335 1.1043 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.8370 1.9495 0 Total energy_av (shifted): 260.8370 1.9495 0 Total kinetic energy_av: 228.5898 0.8677 0 Total potential energy_av: 32.2472 1.1148 0 Total pot. energy_av (shifted): 32.2472 1.1148 0 Nonbonded energy_av: -361.3127 0.6028 0 Nonbonded energy_av (shifted): -361.3127 0.6028 0 Bond energy_av: 75.8660 0.3368 0 Bend energy_av: 69.3090 0.2930 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3850 0.1078 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.158050 0.0292 Running Averages and Errors from 36 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3600.0000 0 Temperature_av: 290.6340 1.1142 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.2963 1.9702 0 Total energy_av (shifted): 260.2963 1.9702 0 Total kinetic energy_av: 228.3545 0.8754 0 Total potential energy_av: 31.9419 1.1257 0 Total pot. energy_av (shifted): 31.9419 1.1257 0 Nonbonded energy_av: -361.4517 0.6021 0 Nonbonded energy_av (shifted): -361.4517 0.6021 0 Bond energy_av: 75.7299 0.3545 0 Bend energy_av: 69.2922 0.2853 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3715 0.1056 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.159537 0.0284 Running Averages and Errors from 37 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3700.0000 0 Temperature_av: 290.3795 1.1131 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.8956 1.9577 0 Total energy_av (shifted): 259.8956 1.9577 0 Total kinetic energy_av: 228.1545 0.8746 0 Total potential energy_av: 31.7411 1.1131 0 Total pot. energy_av (shifted): 31.7411 1.1131 0 Nonbonded energy_av: -361.4977 0.5874 0 Nonbonded energy_av (shifted): -361.4977 0.5874 0 Bond energy_av: 75.6517 0.3535 0 Bend energy_av: 69.2110 0.2891 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3761 0.1028 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.154911 0.0280 Running Averages and Errors from 38 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3800.0000 0 Temperature_av: 290.5113 1.0914 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.1269 1.9195 0 Total energy_av (shifted): 260.1269 1.9195 0 Total kinetic energy_av: 228.2581 0.8576 0 Total potential energy_av: 31.8687 1.0909 0 Total pot. energy_av (shifted): 31.8687 1.0909 0 Nonbonded energy_av: -361.3936 0.5811 0 Nonbonded energy_av (shifted): -361.3936 0.5811 0 Bond energy_av: 75.6423 0.3442 0 Bend energy_av: 69.2229 0.2816 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3972 0.1023 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.150074 0.0277 Running Averages and Errors from 39 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 3900.0000 0 Temperature_av: 290.8703 1.1221 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.7378 1.9669 0 Total energy_av (shifted): 260.7378 1.9669 0 Total kinetic energy_av: 228.5401 0.8816 0 Total potential energy_av: 32.1977 1.1123 0 Total pot. energy_av (shifted): 32.1977 1.1123 0 Nonbonded energy_av: -361.2191 0.5923 0 Nonbonded energy_av (shifted): -361.2191 0.5923 0 Bond energy_av: 75.7269 0.3458 0 Bend energy_av: 69.2930 0.2832 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3968 0.0996 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.149129 0.0270 Running Averages and Errors from 40 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4000.0000 0 Temperature_av: 291.1497 1.1288 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.2226 1.9774 0 Total energy_av (shifted): 261.2226 1.9774 0 Total kinetic energy_av: 228.7597 0.8869 0 Total potential energy_av: 32.4629 1.1161 0 Total pot. energy_av (shifted): 32.4629 1.1161 0 Nonbonded energy_av: -361.0727 0.5956 0 Nonbonded energy_av (shifted): -361.0727 0.5956 0 Bond energy_av: 75.8099 0.3471 0 Bend energy_av: 69.3206 0.2774 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.4051 0.0975 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.149336 0.0263 Running Averages and Errors from 41 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4100.0000 0 Temperature_av: 291.1718 1.1011 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.3156 1.9308 0 Total energy_av (shifted): 261.3156 1.9308 0 Total kinetic energy_av: 228.7771 0.8652 0 Total potential energy_av: 32.5385 1.0912 0 Total pot. energy_av (shifted): 32.5385 1.0912 0 Nonbonded energy_av: -361.0211 0.5832 0 Nonbonded energy_av (shifted): -361.0211 0.5832 0 Bond energy_av: 75.8020 0.3386 0 Bend energy_av: 69.3457 0.2717 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.4119 0.0953 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.144852 0.0261 Running Averages and Errors from 42 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4200.0000 0 Temperature_av: 291.0761 1.0788 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.0625 1.9012 0 Total energy_av (shifted): 261.0625 1.9012 0 Total kinetic energy_av: 228.7018 0.8477 0 Total potential energy_av: 32.3607 1.0796 0 Total pot. energy_av (shifted): 32.3607 1.0796 0 Nonbonded energy_av: -361.1540 0.5844 0 Nonbonded energy_av (shifted): -361.1540 0.5844 0 Bond energy_av: 75.7643 0.3326 0 Bend energy_av: 69.3290 0.2657 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.4214 0.0935 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.134875 0.0273 Running Averages and Errors from 43 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4300.0000 0 Temperature_av: 290.8944 1.0690 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.7383 1.8846 0 Total energy_av (shifted): 260.7383 1.8846 0 Total kinetic energy_av: 228.5591 0.8399 0 Total potential energy_av: 32.1792 1.0697 0 Total pot. energy_av (shifted): 32.1792 1.0697 0 Nonbonded energy_av: -361.2024 0.5727 0 Nonbonded energy_av (shifted): -361.2024 0.5727 0 Bond energy_av: 75.6955 0.3320 0 Bend energy_av: 69.2749 0.2650 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.4113 0.0918 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.127306 0.0277 Running Averages and Errors from 44 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4400.0000 0 Temperature_av: 290.7836 1.0503 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.5426 1.8516 0 Total energy_av (shifted): 260.5426 1.8516 0 Total kinetic energy_av: 228.4720 0.8252 0 Total potential energy_av: 32.0705 1.0507 0 Total pot. energy_av (shifted): 32.0705 1.0507 0 Nonbonded energy_av: -361.1960 0.5596 0 Nonbonded energy_av (shifted): -361.1960 0.5596 0 Bond energy_av: 75.6255 0.3318 0 Bend energy_av: 69.2360 0.2618 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.4050 0.0899 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.119166 0.0283 Running Averages and Errors from 45 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4500.0000 0 Temperature_av: 290.7820 1.0267 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.5783 1.8104 0 Total energy_av (shifted): 260.5783 1.8104 0 Total kinetic energy_av: 228.4708 0.8067 0 Total potential energy_av: 32.1075 1.0278 0 Total pot. energy_av (shifted): 32.1075 1.0278 0 Nonbonded energy_av: -361.1410 0.5498 0 Nonbonded energy_av (shifted): -361.1410 0.5498 0 Bond energy_av: 75.6246 0.3243 0 Bend energy_av: 69.2410 0.2560 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3829 0.0906 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.108635 0.0296 Running Averages and Errors from 46 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4600.0000 0 Temperature_av: 290.9422 1.0168 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.9127 1.8019 0 Total energy_av (shifted): 260.9127 1.8019 0 Total kinetic energy_av: 228.5967 0.7989 0 Total potential energy_av: 32.3160 1.0266 0 Total pot. energy_av (shifted): 32.3160 1.0266 0 Nonbonded energy_av: -361.0174 0.5517 0 Nonbonded energy_av (shifted): -361.0174 0.5517 0 Bond energy_av: 75.6406 0.3176 0 Bend energy_av: 69.3008 0.2574 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3919 0.0891 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.099078 0.0305 Running Averages and Errors from 47 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4700.0000 0 Temperature_av: 291.2328 1.0365 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.5794 1.8849 0 Total energy_av (shifted): 261.5794 1.8849 0 Total kinetic energy_av: 228.8250 0.8144 0 Total potential energy_av: 32.7544 1.0960 0 Total pot. energy_av (shifted): 32.7544 1.0960 0 Nonbonded energy_av: -360.7197 0.6164 0 Nonbonded energy_av (shifted): -360.7197 0.6164 0 Bond energy_av: 75.7056 0.3175 0 Bend energy_av: 69.3748 0.2625 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3937 0.0872 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.095201 0.0301 Running Averages and Errors from 48 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4800.0000 0 Temperature_av: 291.4395 1.0355 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.9345 1.8791 0 Total energy_av (shifted): 261.9345 1.8791 0 Total kinetic energy_av: 228.9874 0.8136 0 Total potential energy_av: 32.9471 1.0901 0 Total pot. energy_av (shifted): 32.9471 1.0901 0 Nonbonded energy_av: -360.6185 0.6119 0 Nonbonded energy_av (shifted): -360.6185 0.6119 0 Bond energy_av: 75.7515 0.3142 0 Bend energy_av: 69.4163 0.2603 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3979 0.0855 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.090618 0.0298 Running Averages and Errors from 49 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 4900.0000 0 Temperature_av: 291.3823 1.0158 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.8415 1.8427 0 Total energy_av (shifted): 261.8415 1.8427 0 Total kinetic energy_av: 228.9424 0.7981 0 Total potential energy_av: 32.8991 1.0687 0 Total pot. energy_av (shifted): 32.8991 1.0687 0 Nonbonded energy_av: -360.5996 0.5996 0 Nonbonded energy_av (shifted): -360.5996 0.5996 0 Bond energy_av: 75.7268 0.3087 0 Bend energy_av: 69.3908 0.2562 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3811 0.0854 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.086641 0.0295 Running Averages and Errors from 50 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5000.0000 0 Temperature_av: 291.1515 1.0217 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.4337 1.8510 0 Total energy_av (shifted): 261.4337 1.8510 0 Total kinetic energy_av: 228.7611 0.8027 0 Total potential energy_av: 32.6725 1.0713 0 Total pot. energy_av (shifted): 32.6725 1.0713 0 Nonbonded energy_av: -360.6720 0.5919 0 Nonbonded energy_av (shifted): -360.6720 0.5919 0 Bond energy_av: 75.6486 0.3124 0 Bend energy_av: 69.3229 0.2600 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3730 0.0840 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.082962 0.0291 Running Averages and Errors from 51 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5100.0000 0 Temperature_av: 290.8709 1.0400 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.9096 1.8885 0 Total energy_av (shifted): 260.9096 1.8885 0 Total kinetic energy_av: 228.5406 0.8172 0 Total potential energy_av: 32.3690 1.0931 0 Total pot. energy_av (shifted): 32.3690 1.0931 0 Nonbonded energy_av: -360.8377 0.6034 0 Nonbonded energy_av (shifted): -360.8377 0.6034 0 Bond energy_av: 75.5678 0.3167 0 Bend energy_av: 69.2709 0.2601 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3681 0.0825 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.084627 0.0286 Running Averages and Errors from 52 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5200.0000 0 Temperature_av: 290.5750 1.0619 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.3384 1.9379 0 Total energy_av (shifted): 260.3384 1.9379 0 Total kinetic energy_av: 228.3081 0.8343 0 Total potential energy_av: 32.0302 1.1241 0 Total pot. energy_av (shifted): 32.0302 1.1241 0 Nonbonded energy_av: -361.0143 0.6174 0 Nonbonded energy_av (shifted): -361.0143 0.6174 0 Bond energy_av: 75.4943 0.3191 0 Bend energy_av: 69.2045 0.2636 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3457 0.0839 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.079139 0.0285 Running Averages and Errors from 53 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5300.0000 0 Temperature_av: 290.4411 1.0502 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.1748 1.9080 0 Total energy_av (shifted): 260.1748 1.9080 0 Total kinetic energy_av: 228.2030 0.8252 0 Total potential energy_av: 31.9718 1.1043 0 Total pot. energy_av (shifted): 31.9718 1.1043 0 Nonbonded energy_av: -361.0022 0.6058 0 Nonbonded energy_av (shifted): -361.0022 0.6058 0 Bond energy_av: 75.4475 0.3165 0 Bend energy_av: 69.1768 0.2600 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3497 0.0824 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.075386 0.0282 Running Averages and Errors from 54 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5400.0000 0 Temperature_av: 290.5660 1.0381 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.3919 1.8849 0 Total energy_av (shifted): 260.3919 1.8849 0 Total kinetic energy_av: 228.3011 0.8157 0 Total potential energy_av: 32.0908 1.0901 0 Total pot. energy_av (shifted): 32.0908 1.0901 0 Nonbonded energy_av: -360.9480 0.5969 0 Nonbonded energy_av (shifted): -360.9480 0.5969 0 Bond energy_av: 75.4953 0.3143 0 Bend energy_av: 69.2029 0.2565 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3405 0.0814 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.071244 0.0280 Running Averages and Errors from 55 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5500.0000 0 Temperature_av: 290.8270 1.0520 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.8844 1.9147 0 Total energy_av (shifted): 260.8844 1.9147 0 Total kinetic energy_av: 228.5062 0.8265 0 Total potential energy_av: 32.3782 1.1081 0 Total pot. energy_av (shifted): 32.3782 1.1081 0 Nonbonded energy_av: -360.8059 0.6030 0 Nonbonded energy_av (shifted): -360.8059 0.6030 0 Bond energy_av: 75.5891 0.3225 0 Bend energy_av: 69.2524 0.2566 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3426 0.0800 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.068779 0.0276 Running Averages and Errors from 56 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5600.0000 0 Temperature_av: 291.0129 1.0496 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.2856 1.9226 0 Total energy_av (shifted): 261.2856 1.9226 0 Total kinetic energy_av: 228.6522 0.8247 0 Total potential energy_av: 32.6334 1.1176 0 Total pot. energy_av (shifted): 32.6334 1.1176 0 Nonbonded energy_av: -360.6501 0.6123 0 Nonbonded energy_av (shifted): -360.6501 0.6123 0 Bond energy_av: 75.6466 0.3218 0 Bend energy_av: 69.2923 0.2551 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3446 0.0785 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.062878 0.0278 Running Averages and Errors from 57 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5700.0000 0 Temperature_av: 290.9791 1.0316 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.3111 1.8887 0 Total energy_av (shifted): 261.3111 1.8887 0 Total kinetic energy_av: 228.6256 0.8105 0 Total potential energy_av: 32.6855 1.0991 0 Total pot. energy_av (shifted): 32.6855 1.0991 0 Nonbonded energy_av: -360.5904 0.6044 0 Nonbonded energy_av (shifted): -360.5904 0.6044 0 Bond energy_av: 75.6731 0.3172 0 Bend energy_av: 69.2572 0.2531 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3456 0.0772 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.057934 0.0277 Running Averages and Errors from 58 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5800.0000 0 Temperature_av: 290.8786 1.0186 0 Density_av: 0.0411 0.0000 0 Total energy_av: 261.1434 1.8634 0 Total energy_av (shifted): 261.1434 1.8634 0 Total kinetic energy_av: 228.5467 0.8003 0 Total potential energy_av: 32.5967 1.0836 0 Total pot. energy_av (shifted): 32.5967 1.0836 0 Nonbonded energy_av: -360.5879 0.5939 0 Nonbonded energy_av (shifted): -360.5879 0.5939 0 Bond energy_av: 75.6221 0.3159 0 Bend energy_av: 69.2327 0.2499 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3298 0.0775 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.051232 0.0280 Running Averages and Errors from 59 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 5900.0000 0 Temperature_av: 290.7096 1.0153 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.8437 1.8559 0 Total energy_av (shifted): 260.8437 1.8559 0 Total kinetic energy_av: 228.4139 0.7978 0 Total potential energy_av: 32.4298 1.0781 0 Total pot. energy_av (shifted): 32.4298 1.0781 0 Nonbonded energy_av: -360.6438 0.5864 0 Nonbonded energy_av (shifted): -360.6438 0.5864 0 Bond energy_av: 75.5867 0.3125 0 Bend energy_av: 69.1720 0.2530 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.3148 0.0776 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.046473 0.0280 Running Averages and Errors from 60 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6000.0000 0 Temperature_av: 290.6372 1.0009 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.7248 1.8286 0 Total energy_av (shifted): 260.7248 1.8286 0 Total kinetic energy_av: 228.3571 0.7864 0 Total potential energy_av: 32.3677 1.0618 0 Total pot. energy_av (shifted): 32.3677 1.0618 0 Nonbonded energy_av: -360.6607 0.5768 0 Nonbonded energy_av (shifted): -360.6607 0.5768 0 Bond energy_av: 75.5766 0.3074 0 Bend energy_av: 69.1530 0.2494 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2988 0.0779 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.044168 0.0276 Running Averages and Errors from 61 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6100.0000 0 Temperature_av: 290.4792 0.9970 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.4927 1.8133 0 Total energy_av (shifted): 260.4927 1.8133 0 Total kinetic energy_av: 228.2329 0.7833 0 Total potential energy_av: 32.2598 1.0498 0 Total pot. energy_av (shifted): 32.2598 1.0498 0 Nonbonded energy_av: -360.6447 0.5675 0 Nonbonded energy_av (shifted): -360.6447 0.5675 0 Bond energy_av: 75.5213 0.3073 0 Bend energy_av: 69.1016 0.2506 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2815 0.0786 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.037313 0.0280 Running Averages and Errors from 62 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6200.0000 0 Temperature_av: 290.4396 0.9815 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.4857 1.7838 0 Total energy_av (shifted): 260.4857 1.7838 0 Total kinetic energy_av: 228.2018 0.7712 0 Total potential energy_av: 32.2839 1.0330 0 Total pot. energy_av (shifted): 32.2839 1.0330 0 Nonbonded energy_av: -360.5941 0.5605 0 Nonbonded energy_av (shifted): -360.5941 0.5605 0 Bond energy_av: 75.5198 0.3023 0 Bend energy_av: 69.0845 0.2472 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2738 0.0777 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.033292 0.0278 Running Averages and Errors from 63 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6300.0000 0 Temperature_av: 290.6046 0.9798 0 Density_av: 0.0411 0.0000 0 Total energy_av: 260.7499 1.7750 0 Total energy_av (shifted): 260.7499 1.7750 0 Total kinetic energy_av: 228.3314 0.7699 0 Total potential energy_av: 32.4184 1.0253 0 Total pot. energy_av (shifted): 32.4184 1.0253 0 Nonbonded energy_av: -360.5401 0.5542 0 Nonbonded energy_av (shifted): -360.5401 0.5542 0 Bond energy_av: 75.5622 0.3005 0 Bend energy_av: 69.1252 0.2466 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2711 0.0765 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.030408 0.0275 Running Averages and Errors from 64 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6400.0000 0 Temperature_av: 290.7093 0.9701 0 Density_av: 0.0411 nan 0 Total energy_av: 260.9747 1.7615 0 Total energy_av (shifted): 260.9747 1.7615 0 Total kinetic energy_av: 228.4137 0.7622 0 Total potential energy_av: 32.5610 1.0192 0 Total pot. energy_av (shifted): 32.5610 1.0192 0 Nonbonded energy_av: -360.4567 0.5518 0 Nonbonded energy_av (shifted): -360.4567 0.5518 0 Bond energy_av: 75.5981 0.2979 0 Bend energy_av: 69.1442 0.2435 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2753 0.0754 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.030065 0.0271 Running Averages and Errors from 65 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6500.0000 0 Temperature_av: 290.7064 0.9550 0 Density_av: 0.0411 nan 0 Total energy_av: 260.9746 1.7342 0 Total energy_av (shifted): 260.9746 1.7342 0 Total kinetic energy_av: 228.4114 0.7504 0 Total potential energy_av: 32.5632 1.0034 0 Total pot. energy_av (shifted): 32.5632 1.0034 0 Nonbonded energy_av: -360.4565 0.5433 0 Nonbonded energy_av (shifted): -360.4565 0.5433 0 Bond energy_av: 75.5971 0.2933 0 Bend energy_av: 69.1565 0.2400 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2662 0.0748 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.028103 0.0268 Running Averages and Errors from 66 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6600.0000 0 Temperature_av: 290.4874 0.9656 0 Density_av: 0.0411 nan 0 Total energy_av: 260.6238 1.7434 0 Total energy_av (shifted): 260.6238 1.7434 0 Total kinetic energy_av: 228.2393 0.7587 0 Total potential energy_av: 32.3845 1.0041 0 Total pot. energy_av (shifted): 32.3845 1.0041 0 Nonbonded energy_av: -360.5046 0.5371 0 Nonbonded energy_av (shifted): -360.5046 0.5371 0 Bond energy_av: 75.5310 0.2963 0 Bend energy_av: 69.0992 0.2432 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2589 0.0740 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.022207 0.0270 Running Averages and Errors from 67 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6700.0000 0 Temperature_av: 290.3686 0.9585 0 Density_av: 0.0411 nan 0 Total energy_av: 260.4099 1.7304 0 Total energy_av (shifted): 260.4099 1.7304 0 Total kinetic energy_av: 228.1460 0.7531 0 Total potential energy_av: 32.2639 0.9963 0 Total pot. energy_av (shifted): 32.2639 0.9963 0 Nonbonded energy_av: -360.5611 0.5321 0 Nonbonded energy_av (shifted): -360.5611 0.5321 0 Bond energy_av: 75.4918 0.2945 0 Bend energy_av: 69.0932 0.2396 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2400 0.0753 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.021605 0.0266 Running Averages and Errors from 68 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6800.0000 0 Temperature_av: 290.3100 0.9461 0 Density_av: 0.0411 nan 0 Total energy_av: 260.2827 1.7095 0 Total energy_av (shifted): 260.2827 1.7095 0 Total kinetic energy_av: 228.1000 0.7434 0 Total potential energy_av: 32.1827 0.9849 0 Total pot. energy_av (shifted): 32.1827 0.9849 0 Nonbonded energy_av: -360.6227 0.5278 0 Nonbonded energy_av (shifted): -360.6227 0.5278 0 Bond energy_av: 75.4735 0.2907 0 Bend energy_av: 69.0943 0.2360 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2376 0.0742 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.020573 0.0262 Running Averages and Errors from 69 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 6900.0000 0 Temperature_av: 290.3367 0.9327 0 Density_av: 0.0411 nan 0 Total energy_av: 260.3325 1.6853 0 Total energy_av (shifted): 260.3325 1.6853 0 Total kinetic energy_av: 228.1209 0.7328 0 Total potential energy_av: 32.2116 0.9710 0 Total pot. energy_av (shifted): 32.2116 0.9710 0 Nonbonded energy_av: -360.6134 0.5202 0 Nonbonded energy_av (shifted): -360.6134 0.5202 0 Bond energy_av: 75.4817 0.2866 0 Bend energy_av: 69.1140 0.2334 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2293 0.0736 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.018643 0.0259 Running Averages and Errors from 70 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7000.0000 0 Temperature_av: 290.4428 0.9254 0 Density_av: 0.0411 nan 0 Total energy_av: 260.5201 1.6716 0 Total energy_av (shifted): 260.5201 1.6716 0 Total kinetic energy_av: 228.2043 0.7271 0 Total potential energy_av: 32.3158 0.9627 0 Total pot. energy_av (shifted): 32.3158 0.9627 0 Nonbonded energy_av: -360.5333 0.5189 0 Nonbonded energy_av (shifted): -360.5333 0.5189 0 Bond energy_av: 75.5055 0.2834 0 Bend energy_av: 69.1148 0.2301 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2288 0.0726 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.014392 0.0259 Running Averages and Errors from 71 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7100.0000 0 Temperature_av: 290.5715 0.9213 0 Density_av: 0.0411 nan 0 Total energy_av: 260.7818 1.6685 0 Total energy_av (shifted): 260.7818 1.6685 0 Total kinetic energy_av: 228.3054 0.7238 0 Total potential energy_av: 32.4764 0.9625 0 Total pot. energy_av (shifted): 32.4764 0.9625 0 Nonbonded energy_av: -360.4502 0.5182 0 Nonbonded energy_av (shifted): -360.4502 0.5182 0 Bond energy_av: 75.5490 0.2828 0 Bend energy_av: 69.1519 0.2298 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2257 0.0716 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.015499 0.0256 Running Averages and Errors from 72 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7200.0000 0 Temperature_av: 290.7108 0.9190 0 Density_av: 0.0411 nan 0 Total energy_av: 261.0014 1.6598 0 Total energy_av (shifted): 261.0014 1.6598 0 Total kinetic energy_av: 228.4149 0.7221 0 Total potential energy_av: 32.5865 0.9554 0 Total pot. energy_av (shifted): 32.5865 0.9554 0 Nonbonded energy_av: -360.4003 0.5134 0 Nonbonded energy_av (shifted): -360.4003 0.5134 0 Bond energy_av: 75.6015 0.2837 0 Bend energy_av: 69.1691 0.2273 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2162 0.0712 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.013292 0.0253 Running Averages and Errors from 73 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7300.0000 0 Temperature_av: 290.7391 0.9068 0 Density_av: 0.0411 nan 0 Total energy_av: 261.0624 1.6380 0 Total energy_av (shifted): 261.0624 1.6380 0 Total kinetic energy_av: 228.4371 0.7125 0 Total potential energy_av: 32.6253 0.9430 0 Total pot. energy_av (shifted): 32.6253 0.9430 0 Nonbonded energy_av: -360.3732 0.5071 0 Nonbonded energy_av (shifted): -360.3732 0.5071 0 Bond energy_av: 75.6124 0.2800 0 Bend energy_av: 69.1756 0.2242 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2106 0.0705 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.014463 0.0250 Running Averages and Errors from 74 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7400.0000 0 Temperature_av: 290.6678 0.8973 0 Density_av: 0.0411 nan 0 Total energy_av: 260.9275 1.6214 0 Total energy_av (shifted): 260.9275 1.6214 0 Total kinetic energy_av: 228.3811 0.7050 0 Total potential energy_av: 32.5464 0.9335 0 Total pot. energy_av (shifted): 32.5464 0.9335 0 Nonbonded energy_av: -360.4020 0.5010 0 Nonbonded energy_av (shifted): -360.4020 0.5010 0 Bond energy_av: 75.5870 0.2774 0 Bend energy_av: 69.1574 0.2219 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.2040 0.0698 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.013073 0.0247 Running Averages and Errors from 75 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7500.0000 0 Temperature_av: 290.4660 0.9079 0 Density_av: 0.0411 nan 0 Total energy_av: 260.5337 1.6474 0 Total energy_av (shifted): 260.5337 1.6474 0 Total kinetic energy_av: 228.2225 0.7134 0 Total potential energy_av: 32.3113 0.9505 0 Total pot. energy_av (shifted): 32.3113 0.9505 0 Nonbonded energy_av: -360.5092 0.5057 0 Nonbonded energy_av (shifted): -360.5092 0.5057 0 Bond energy_av: 75.5231 0.2810 0 Bend energy_av: 69.1101 0.2240 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1873 0.0709 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.016328 0.0246 Running Averages and Errors from 76 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7600.0000 0 Temperature_av: 290.3229 0.9073 0 Density_av: 0.0411 nan 0 Total energy_av: 260.2649 1.6476 0 Total energy_av (shifted): 260.2649 1.6476 0 Total kinetic energy_av: 228.1101 0.7129 0 Total potential energy_av: 32.1549 0.9509 0 Total pot. energy_av (shifted): 32.1549 0.9509 0 Nonbonded energy_av: -360.5975 0.5068 0 Nonbonded energy_av (shifted): -360.5975 0.5068 0 Bond energy_av: 75.4882 0.2795 0 Bend energy_av: 69.0761 0.2236 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1881 0.0699 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.020962 0.0247 Running Averages and Errors from 77 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7700.0000 0 Temperature_av: 290.2611 0.8975 0 Density_av: 0.0411 nan 0 Total energy_av: 260.1338 1.6314 0 Total energy_av (shifted): 260.1338 1.6314 0 Total kinetic energy_av: 228.0615 0.7052 0 Total potential energy_av: 32.0723 0.9421 0 Total pot. energy_av (shifted): 32.0723 0.9421 0 Nonbonded energy_av: -360.6530 0.5032 0 Nonbonded energy_av (shifted): -360.6530 0.5032 0 Bond energy_av: 75.4858 0.2759 0 Bend energy_av: 69.0676 0.2209 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1719 0.0709 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.026768 0.0250 Running Averages and Errors from 78 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7800.0000 0 Temperature_av: 290.3520 0.8906 0 Density_av: 0.0411 nan 0 Total energy_av: 260.2694 1.6160 0 Total energy_av (shifted): 260.2694 1.6160 0 Total kinetic energy_av: 228.1330 0.6998 0 Total potential energy_av: 32.1365 0.9321 0 Total pot. energy_av (shifted): 32.1365 0.9321 0 Nonbonded energy_av: -360.6414 0.4969 0 Nonbonded energy_av (shifted): -360.6414 0.4969 0 Bond energy_av: 75.5006 0.2727 0 Bend energy_av: 69.1059 0.2214 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1714 0.0700 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.033938 0.0257 Running Averages and Errors from 79 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 7900.0000 0 Temperature_av: 290.4813 0.8887 0 Density_av: 0.0411 nan 0 Total energy_av: 260.4814 1.6094 0 Total energy_av (shifted): 260.4814 1.6094 0 Total kinetic energy_av: 228.2346 0.6983 0 Total potential energy_av: 32.2468 0.9269 0 Total pot. energy_av (shifted): 32.2468 0.9269 0 Nonbonded energy_av: -360.5943 0.4928 0 Nonbonded energy_av (shifted): -360.5943 0.4928 0 Bond energy_av: 75.5291 0.2707 0 Bend energy_av: 69.1409 0.2213 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1710 0.0691 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.037995 0.0257 Running Averages and Errors from 80 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8000.0000 0 Temperature_av: 290.5131 0.8781 0 Density_av: 0.0411 nan 0 Total energy_av: 260.5511 1.5907 0 Total energy_av (shifted): 260.5511 1.5907 0 Total kinetic energy_av: 228.2595 0.6900 0 Total potential energy_av: 32.2916 0.9163 0 Total pot. energy_av (shifted): 32.2916 0.9163 0 Nonbonded energy_av: -360.5617 0.4877 0 Nonbonded energy_av (shifted): -360.5617 0.4877 0 Bond energy_av: 75.5384 0.2675 0 Bend energy_av: 69.1377 0.2186 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1771 0.0685 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.043983 0.0261 Running Averages and Errors from 81 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8100.0000 0 Temperature_av: 290.5553 0.8682 0 Density_av: 0.0411 nan 0 Total energy_av: 260.6017 1.5718 0 Total energy_av (shifted): 260.6017 1.5718 0 Total kinetic energy_av: 228.2926 0.6822 0 Total potential energy_av: 32.3090 0.9051 0 Total pot. energy_av (shifted): 32.3090 0.9051 0 Nonbonded energy_av: -360.5596 0.4816 0 Nonbonded energy_av (shifted): -360.5596 0.4816 0 Bond energy_av: 75.5449 0.2642 0 Bend energy_av: 69.1486 0.2161 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1751 0.0677 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.043742 0.0258 Running Averages and Errors from 82 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8200.0000 0 Temperature_av: 290.4176 0.8686 0 Density_av: 0.0411 nan 0 Total energy_av: 260.3479 1.5731 0 Total energy_av (shifted): 260.3479 1.5731 0 Total kinetic energy_av: 228.1845 0.6824 0 Total potential energy_av: 32.1634 0.9058 0 Total pot. energy_av (shifted): 32.1634 0.9058 0 Nonbonded energy_av: -360.6428 0.4830 0 Nonbonded energy_av (shifted): -360.6428 0.4830 0 Bond energy_av: 75.5038 0.2642 0 Bend energy_av: 69.1304 0.2142 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1719 0.0669 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.042761 0.0255 Running Averages and Errors from 83 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8300.0000 0 Temperature_av: 290.3195 0.8636 0 Density_av: 0.0411 nan 0 Total energy_av: 260.1785 1.5632 0 Total energy_av (shifted): 260.1785 1.5632 0 Total kinetic energy_av: 228.1074 0.6786 0 Total potential energy_av: 32.0710 0.8995 0 Total pot. energy_av (shifted): 32.0710 0.8995 0 Nonbonded energy_av: -360.6821 0.4787 0 Nonbonded energy_av (shifted): -360.6821 0.4787 0 Bond energy_av: 75.4735 0.2628 0 Bend energy_av: 69.1142 0.2123 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1655 0.0664 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.039912 0.0253 Running Averages and Errors from 84 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8400.0000 0 Temperature_av: 290.2862 0.8539 0 Density_av: 0.0411 nan 0 Total energy_av: 260.1065 1.5462 0 Total energy_av (shifted): 260.1065 1.5462 0 Total kinetic energy_av: 228.0813 0.6709 0 Total potential energy_av: 32.0253 0.8899 0 Total pot. energy_av (shifted): 32.0253 0.8899 0 Nonbonded energy_av: -360.7074 0.4737 0 Nonbonded energy_av (shifted): -360.7074 0.4737 0 Bond energy_av: 75.4749 0.2596 0 Bend energy_av: 69.0993 0.2103 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1584 0.0660 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.035967 0.0253 Running Averages and Errors from 85 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8500.0000 0 Temperature_av: 290.2992 0.8439 0 Density_av: 0.0411 nan 0 Total energy_av: 260.1496 1.5285 0 Total energy_av (shifted): 260.1496 1.5285 0 Total kinetic energy_av: 228.0915 0.6631 0 Total potential energy_av: 32.0582 0.8800 0 Total pot. energy_av (shifted): 32.0582 0.8800 0 Nonbonded energy_av: -360.6879 0.4685 0 Nonbonded energy_av (shifted): -360.6879 0.4685 0 Bond energy_av: 75.4878 0.2569 0 Bend energy_av: 69.1033 0.2078 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1549 0.0653 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.031203 0.0255 Running Averages and Errors from 86 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8600.0000 0 Temperature_av: 290.3084 0.8341 0 Density_av: 0.0411 nan 0 Total energy_av: 260.1772 1.5109 0 Total energy_av (shifted): 260.1772 1.5109 0 Total kinetic energy_av: 228.0987 0.6554 0 Total potential energy_av: 32.0785 0.8700 0 Total pot. energy_av (shifted): 32.0785 0.8700 0 Nonbonded energy_av: -360.6703 0.4633 0 Nonbonded energy_av (shifted): -360.6703 0.4633 0 Bond energy_av: 75.4837 0.2539 0 Bend energy_av: 69.1016 0.2054 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1635 0.0651 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.026863 0.0256 Running Averages and Errors from 87 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8700.0000 0 Temperature_av: 290.3796 0.8275 0 Density_av: 0.0411 nan 0 Total energy_av: 260.2800 1.4969 0 Total energy_av (shifted): 260.2800 1.4969 0 Total kinetic energy_av: 228.1547 0.6502 0 Total potential energy_av: 32.1253 0.8612 0 Total pot. energy_av (shifted): 32.1253 0.8612 0 Nonbonded energy_av: -360.6606 0.4581 0 Nonbonded energy_av (shifted): -360.6606 0.4581 0 Bond energy_av: 75.5030 0.2517 0 Bend energy_av: 69.1189 0.2037 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1640 0.0644 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.022774 0.0256 Running Averages and Errors from 88 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8800.0000 0 Temperature_av: 290.4420 0.8204 0 Density_av: 0.0411 nan 0 Total energy_av: 260.3904 1.4839 0 Total energy_av (shifted): 260.3904 1.4839 0 Total kinetic energy_av: 228.2036 0.6446 0 Total potential energy_av: 32.1868 0.8535 0 Total pot. energy_av (shifted): 32.1868 0.8535 0 Nonbonded energy_av: -360.6447 0.4531 0 Nonbonded energy_av (shifted): -360.6447 0.4531 0 Bond energy_av: 75.5411 0.2517 0 Bend energy_av: 69.1191 0.2014 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1712 0.0641 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.019480 0.0255 Running Averages and Errors from 89 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 8900.0000 0 Temperature_av: 290.4615 0.8114 0 Density_av: 0.0411 nan 0 Total energy_av: 260.4280 1.4676 0 Total energy_av (shifted): 260.4280 1.4676 0 Total kinetic energy_av: 228.2190 0.6375 0 Total potential energy_av: 32.2090 0.8442 0 Total pot. energy_av (shifted): 32.2090 0.8442 0 Nonbonded energy_av: -360.6308 0.4482 0 Nonbonded energy_av (shifted): -360.6308 0.4482 0 Bond energy_av: 75.5559 0.2493 0 Bend energy_av: 69.1227 0.1992 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1612 0.0641 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.018304 0.0252 Running Averages and Errors from 90 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9000.0000 0 Temperature_av: 290.4214 0.8033 0 Density_av: 0.0411 nan 0 Total energy_av: 260.3538 1.4531 0 Total energy_av (shifted): 260.3538 1.4531 0 Total kinetic energy_av: 228.1875 0.6312 0 Total potential energy_av: 32.1663 0.8359 0 Total pot. energy_av (shifted): 32.1663 0.8359 0 Nonbonded energy_av: -360.6562 0.4439 0 Nonbonded energy_av (shifted): -360.6562 0.4439 0 Bond energy_av: 75.5664 0.2468 0 Bend energy_av: 69.1033 0.1979 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1527 0.0640 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.015026 0.0252 Running Averages and Errors from 91 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9100.0000 0 Temperature_av: 290.3990 0.7948 0 Density_av: 0.0411 nan 0 Total energy_av: 260.2955 1.4383 0 Total energy_av (shifted): 260.2955 1.4383 0 Total kinetic energy_av: 228.1699 0.6245 0 Total potential energy_av: 32.1256 0.8276 0 Total pot. energy_av (shifted): 32.1256 0.8276 0 Nonbonded energy_av: -360.7003 0.4412 0 Nonbonded energy_av (shifted): -360.7003 0.4412 0 Bond energy_av: 75.5645 0.2441 0 Bend energy_av: 69.1032 0.1957 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1583 0.0635 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.013936 0.0249 Running Averages and Errors from 92 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9200.0000 0 Temperature_av: 290.3280 0.7893 0 Density_av: 0.0411 nan 0 Total energy_av: 260.1721 1.4279 0 Total energy_av (shifted): 260.1721 1.4279 0 Total kinetic energy_av: 228.1141 0.6202 0 Total potential energy_av: 32.0580 0.8214 0 Total pot. energy_av (shifted): 32.0580 0.8214 0 Nonbonded energy_av: -360.7446 0.4387 0 Nonbonded energy_av (shifted): -360.7446 0.4387 0 Bond energy_av: 75.5627 0.2414 0 Bend energy_av: 69.0826 0.1947 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1574 0.0628 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.012902 0.0247 Running Averages and Errors from 93 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9300.0000 0 Temperature_av: 290.2699 0.7829 0 Density_av: 0.0411 nan 0 Total energy_av: 260.0915 1.4148 0 Total energy_av (shifted): 260.0915 1.4148 0 Total kinetic energy_av: 228.0684 0.6152 0 Total potential energy_av: 32.0231 0.8132 0 Total pot. energy_av (shifted): 32.0231 0.8132 0 Nonbonded energy_av: -360.7609 0.4342 0 Nonbonded energy_av (shifted): -360.7609 0.4342 0 Bond energy_av: 75.5505 0.2391 0 Bend energy_av: 69.0717 0.1929 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1618 0.0623 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.011117 0.0245 Running Averages and Errors from 94 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9400.0000 0 Temperature_av: 290.2406 0.7751 0 Density_av: 0.0411 nan 0 Total energy_av: 260.0123 1.4019 0 Total energy_av (shifted): 260.0123 1.4019 0 Total kinetic energy_av: 228.0454 0.6090 0 Total potential energy_av: 31.9669 0.8065 0 Total pot. energy_av (shifted): 31.9669 0.8065 0 Nonbonded energy_av: -360.7788 0.4299 0 Nonbonded energy_av (shifted): -360.7788 0.4299 0 Bond energy_av: 75.5397 0.2368 0 Bend energy_av: 69.0498 0.1920 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1561 0.0619 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.010435 0.0242 Running Averages and Errors from 95 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9500.0000 0 Temperature_av: 290.2668 0.7674 0 Density_av: 0.0411 nan 0 Total energy_av: 260.0314 1.3872 0 Total energy_av (shifted): 260.0314 1.3872 0 Total kinetic energy_av: 228.0660 0.6029 0 Total potential energy_av: 31.9654 0.7980 0 Total pot. energy_av (shifted): 31.9654 0.7980 0 Nonbonded energy_av: -360.7999 0.4259 0 Nonbonded energy_av (shifted): -360.7999 0.4259 0 Bond energy_av: 75.5626 0.2354 0 Bend energy_av: 69.0525 0.1900 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1503 0.0615 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.012161 0.0240 Running Averages and Errors from 96 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9600.0000 0 Temperature_av: 290.2572 0.7594 0 Density_av: 0.0411 nan 0 Total energy_av: 259.9624 1.3744 0 Total energy_av (shifted): 259.9624 1.3744 0 Total kinetic energy_av: 228.0584 0.5967 0 Total potential energy_av: 31.9040 0.7920 0 Total pot. energy_av (shifted): 31.9040 0.7920 0 Nonbonded energy_av: -360.8549 0.4250 0 Nonbonded energy_av (shifted): -360.8549 0.4250 0 Bond energy_av: 75.5711 0.2331 0 Bend energy_av: 69.0439 0.1882 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1439 0.0612 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.012638 0.0238 Running Averages and Errors from 97 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9700.0000 0 Temperature_av: 290.2535 0.7515 0 Density_av: 0.0411 nan 0 Total energy_av: 259.9730 1.3602 0 Total energy_av (shifted): 259.9730 1.3602 0 Total kinetic energy_av: 228.0556 0.5905 0 Total potential energy_av: 31.9174 0.7839 0 Total pot. energy_av (shifted): 31.9174 0.7839 0 Nonbonded energy_av: -360.8425 0.4208 0 Nonbonded energy_av (shifted): -360.8425 0.4208 0 Bond energy_av: 75.5669 0.2307 0 Bend energy_av: 69.0566 0.1867 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1364 0.0610 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.019632 0.0246 Running Averages and Errors from 98 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9800.0000 0 Temperature_av: 290.1603 0.7496 0 Density_av: 0.0411 nan 0 Total energy_av: 259.7635 1.3624 0 Total energy_av (shifted): 259.7635 1.3624 0 Total kinetic energy_av: 227.9823 0.5890 0 Total potential energy_av: 31.7812 0.7877 0 Total pot. energy_av (shifted): 31.7812 0.7877 0 Nonbonded energy_av: -360.9427 0.4284 0 Nonbonded energy_av (shifted): -360.9427 0.4284 0 Bond energy_av: 75.5567 0.2286 0 Bend energy_av: 69.0443 0.1852 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1230 0.0619 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.019417 0.0243 Running Averages and Errors from 99 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 9900.0000 0 Temperature_av: 290.1224 0.7430 0 Density_av: 0.0411 nan 0 Total energy_av: 259.7191 1.3493 0 Total energy_av (shifted): 259.7191 1.3493 0 Total kinetic energy_av: 227.9526 0.5838 0 Total potential energy_av: 31.7665 0.7799 0 Total pot. energy_av (shifted): 31.7665 0.7799 0 Nonbonded energy_av: -360.9405 0.4240 0 Nonbonded energy_av (shifted): -360.9405 0.4240 0 Bond energy_av: 75.5522 0.2263 0 Bend energy_av: 69.0314 0.1838 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1234 0.0612 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.020359 0.0241 Running Averages and Errors from 100 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10000.0000 0 Temperature_av: 290.0636 0.7379 0 Density_av: 0.0411 nan 0 Total energy_av: 259.6460 1.3377 0 Total energy_av (shifted): 259.6460 1.3377 0 Total kinetic energy_av: 227.9064 0.5797 0 Total potential energy_av: 31.7397 0.7725 0 Total pot. energy_av (shifted): 31.7397 0.7725 0 Nonbonded energy_av: -360.9406 0.4198 0 Nonbonded energy_av (shifted): -360.9406 0.4198 0 Bond energy_av: 75.5385 0.2244 0 Bend energy_av: 69.0185 0.1824 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1233 0.0606 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.018537 0.0239 Running Averages and Errors from 101 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10100.0000 0 Temperature_av: 290.1209 0.7328 0 Density_av: 0.0411 nan 0 Total energy_av: 259.7248 1.3268 0 Total energy_av (shifted): 259.7248 1.3268 0 Total kinetic energy_av: 227.9513 0.5757 0 Total potential energy_av: 31.7734 0.7655 0 Total pot. energy_av (shifted): 31.7734 0.7655 0 Nonbonded energy_av: -360.9376 0.4156 0 Nonbonded energy_av (shifted): -360.9376 0.4156 0 Bond energy_av: 75.5550 0.2228 0 Bend energy_av: 69.0371 0.1815 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1189 0.0602 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.017433 0.0237 Running Averages and Errors from 102 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10200.0000 0 Temperature_av: 290.1999 0.7298 0 Density_av: 0.0411 nan 0 Total energy_av: 259.8532 1.3200 0 Total energy_av (shifted): 259.8532 1.3200 0 Total kinetic energy_av: 228.0135 0.5734 0 Total potential energy_av: 31.8398 0.7609 0 Total pot. energy_av (shifted): 31.8398 0.7609 0 Nonbonded energy_av: -360.9135 0.4122 0 Nonbonded energy_av (shifted): -360.9135 0.4122 0 Bond energy_av: 75.5706 0.2212 0 Bend energy_av: 69.0551 0.1806 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1276 0.0602 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.016855 0.0235 Running Averages and Errors from 103 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10300.0000 0 Temperature_av: 290.2467 0.7242 0 Density_av: 0.0411 nan 0 Total energy_av: 259.8717 1.3072 0 Total energy_av (shifted): 259.8717 1.3072 0 Total kinetic energy_av: 228.0502 0.5690 0 Total potential energy_av: 31.8215 0.7537 0 Total pot. energy_av (shifted): 31.8215 0.7537 0 Nonbonded energy_av: -360.9478 0.4096 0 Nonbonded energy_av (shifted): -360.9478 0.4096 0 Bond energy_av: 75.5836 0.2194 0 Bend energy_av: 69.0628 0.1790 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1228 0.0598 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.014175 0.0234 Running Averages and Errors from 104 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10400.0000 0 Temperature_av: 290.3003 0.7192 0 Density_av: 0.0411 nan 0 Total energy_av: 259.9430 1.2966 0 Total energy_av (shifted): 259.9430 1.2966 0 Total kinetic energy_av: 228.0924 0.5651 0 Total potential energy_av: 31.8507 0.7470 0 Total pot. energy_av (shifted): 31.8507 0.7470 0 Nonbonded energy_av: -360.9405 0.4058 0 Nonbonded energy_av (shifted): -360.9405 0.4058 0 Bond energy_av: 75.6019 0.2181 0 Bend energy_av: 69.0625 0.1773 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1267 0.0594 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.013756 0.0232 Running Averages and Errors from 105 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10500.0000 0 Temperature_av: 290.3138 0.7125 0 Density_av: 0.0411 nan 0 Total energy_av: 259.9444 1.2841 0 Total energy_av (shifted): 259.9444 1.2841 0 Total kinetic energy_av: 228.1029 0.5598 0 Total potential energy_av: 31.8415 0.7399 0 Total pot. energy_av (shifted): 31.8415 0.7399 0 Nonbonded energy_av: -360.9545 0.4021 0 Nonbonded energy_av (shifted): -360.9545 0.4021 0 Bond energy_av: 75.6010 0.2160 0 Bend energy_av: 69.0698 0.1758 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1253 0.0588 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.013348 0.0229 Running Averages and Errors from 106 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10600.0000 0 Temperature_av: 290.2929 0.7060 0 Density_av: 0.0411 nan 0 Total energy_av: 259.8874 1.2733 0 Total energy_av (shifted): 259.8874 1.2733 0 Total kinetic energy_av: 228.0865 0.5547 0 Total potential energy_av: 31.8009 0.7340 0 Total pot. energy_av (shifted): 31.8009 0.7340 0 Nonbonded energy_av: -360.9822 0.3993 0 Nonbonded energy_av (shifted): -360.9822 0.3993 0 Bond energy_av: 75.5970 0.2140 0 Bend energy_av: 69.0618 0.1743 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1243 0.0583 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.012149 0.0228 Running Averages and Errors from 107 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10700.0000 0 Temperature_av: 290.3239 0.7001 0 Density_av: 0.0411 nan 0 Total energy_av: 259.9268 1.2619 0 Total energy_av (shifted): 259.9268 1.2619 0 Total kinetic energy_av: 228.1108 0.5501 0 Total potential energy_av: 31.8159 0.7273 0 Total pot. energy_av (shifted): 31.8159 0.7273 0 Nonbonded energy_av: -360.9746 0.3956 0 Nonbonded energy_av (shifted): -360.9746 0.3956 0 Bond energy_av: 75.6064 0.2122 0 Bend energy_av: 69.0581 0.1727 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1261 0.0578 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.011409 0.0226 Running Averages and Errors from 108 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10800.0000 0 Temperature_av: 290.3207 0.6936 0 Density_av: 0.0411 nan 0 Total energy_av: 259.8856 1.2509 0 Total energy_av (shifted): 259.8856 1.2509 0 Total kinetic energy_av: 228.1083 0.5450 0 Total potential energy_av: 31.7773 0.7215 0 Total pot. energy_av (shifted): 31.7773 0.7215 0 Nonbonded energy_av: -361.0138 0.3939 0 Nonbonded energy_av (shifted): -361.0138 0.3939 0 Bond energy_av: 75.6115 0.2102 0 Bend energy_av: 69.0587 0.1711 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1209 0.0575 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.010254 0.0224 Running Averages and Errors from 109 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 10900.0000 0 Temperature_av: 290.2752 0.6887 0 Density_av: 0.0411 nan 0 Total energy_av: 259.7828 1.2436 0 Total energy_av (shifted): 259.7828 1.2436 0 Total kinetic energy_av: 228.0726 0.5411 0 Total potential energy_av: 31.7101 0.7180 0 Total pot. energy_av (shifted): 31.7101 0.7180 0 Nonbonded energy_av: -361.0394 0.3911 0 Nonbonded energy_av (shifted): -361.0394 0.3911 0 Bond energy_av: 75.6006 0.2086 0 Bend energy_av: 69.0365 0.1710 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1124 0.0576 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.011480 0.0222 Running Averages and Errors from 110 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11000.0000 0 Temperature_av: 290.1923 0.6874 0 Density_av: 0.0411 nan 0 Total energy_av: 259.6178 1.2432 0 Total energy_av (shifted): 259.6178 1.2432 0 Total kinetic energy_av: 228.0075 0.5401 0 Total potential energy_av: 31.6104 0.7184 0 Total pot. energy_av (shifted): 31.6104 0.7184 0 Nonbonded energy_av: -361.1009 0.3924 0 Nonbonded energy_av (shifted): -361.1009 0.3924 0 Bond energy_av: 75.5843 0.2073 0 Bend energy_av: 69.0168 0.1705 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1102 0.0571 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.011294 0.0220 Running Averages and Errors from 111 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11100.0000 0 Temperature_av: 290.1750 0.6814 0 Density_av: 0.0411 nan 0 Total energy_av: 259.5605 1.2333 0 Total energy_av (shifted): 259.5605 1.2333 0 Total kinetic energy_av: 227.9938 0.5354 0 Total potential energy_av: 31.5667 0.7133 0 Total pot. energy_av (shifted): 31.5667 0.7133 0 Nonbonded energy_av: -361.1428 0.3911 0 Nonbonded energy_av (shifted): -361.1428 0.3911 0 Bond energy_av: 75.5817 0.2055 0 Bend energy_av: 69.0176 0.1690 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1103 0.0566 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.009731 0.0219 Running Averages and Errors from 112 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11200.0000 0 Temperature_av: 290.1734 0.6753 0 Density_av: 0.0411 nan 0 Total energy_av: 259.5490 1.2223 0 Total energy_av (shifted): 259.5490 1.2223 0 Total kinetic energy_av: 227.9926 0.5306 0 Total potential energy_av: 31.5564 0.7070 0 Total pot. energy_av (shifted): 31.5564 0.7070 0 Nonbonded energy_av: -361.1510 0.3876 0 Nonbonded energy_av (shifted): -361.1510 0.3876 0 Bond energy_av: 75.5862 0.2037 0 Bend energy_av: 69.0075 0.1678 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1137 0.0562 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.009746 0.0217 Running Averages and Errors from 113 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11300.0000 0 Temperature_av: 290.1866 0.6694 0 Density_av: 0.0411 nan 0 Total energy_av: 259.5380 1.2115 0 Total energy_av (shifted): 259.5380 1.2115 0 Total kinetic energy_av: 228.0029 0.5260 0 Total potential energy_av: 31.5351 0.7010 0 Total pot. energy_av (shifted): 31.5351 0.7010 0 Nonbonded energy_av: -361.1721 0.3848 0 Nonbonded energy_av (shifted): -361.1721 0.3848 0 Bond energy_av: 75.5975 0.2022 0 Bend energy_av: 68.9921 0.1670 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1176 0.0558 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.009902 0.0215 Running Averages and Errors from 114 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11400.0000 0 Temperature_av: 290.2500 0.6666 0 Density_av: 0.0411 nan 0 Total energy_av: 259.6284 1.2042 0 Total energy_av (shifted): 259.6284 1.2042 0 Total kinetic energy_av: 228.0528 0.5237 0 Total potential energy_av: 31.5756 0.6960 0 Total pot. energy_av (shifted): 31.5756 0.6960 0 Nonbonded energy_av: -361.1715 0.3814 0 Nonbonded energy_av (shifted): -361.1715 0.3814 0 Bond energy_av: 75.6192 0.2016 0 Bend energy_av: 69.0120 0.1667 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1160 0.0553 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.008795 0.0213 Running Averages and Errors from 115 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11500.0000 0 Temperature_av: 290.2925 0.6621 0 Density_av: 0.0411 nan 0 Total energy_av: 259.6855 1.1950 0 Total energy_av (shifted): 259.6855 1.1950 0 Total kinetic energy_av: 228.0862 0.5202 0 Total potential energy_av: 31.5994 0.6903 0 Total pot. energy_av (shifted): 31.5994 0.6903 0 Nonbonded energy_av: -361.1624 0.3782 0 Nonbonded energy_av (shifted): -361.1624 0.3782 0 Bond energy_av: 75.6304 0.2001 0 Bend energy_av: 69.0140 0.1653 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1174 0.0549 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.008172 0.0211 Running Averages and Errors from 116 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11600.0000 0 Temperature_av: 290.2966 0.6564 0 Density_av: 0.0411 nan 0 Total energy_av: 259.6993 1.1848 0 Total energy_av (shifted): 259.6993 1.1848 0 Total kinetic energy_av: 228.0894 0.5157 0 Total potential energy_av: 31.6098 0.6844 0 Total pot. energy_av (shifted): 31.6098 0.6844 0 Nonbonded energy_av: -361.1732 0.3750 0 Nonbonded energy_av (shifted): -361.1732 0.3750 0 Bond energy_av: 75.6473 0.1991 0 Bend energy_av: 69.0134 0.1638 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1223 0.0546 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.007018 0.0210 Running Averages and Errors from 117 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11700.0000 0 Temperature_av: 290.2722 0.6512 0 Density_av: 0.0411 nan 0 Total energy_av: 259.6470 1.1758 0 Total energy_av (shifted): 259.6470 1.1758 0 Total kinetic energy_av: 228.0702 0.5117 0 Total potential energy_av: 31.5768 0.6794 0 Total pot. energy_av (shifted): 31.5768 0.6794 0 Nonbonded energy_av: -361.2096 0.3736 0 Nonbonded energy_av (shifted): -361.2096 0.3736 0 Bond energy_av: 75.6545 0.1975 0 Bend energy_av: 69.0018 0.1629 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1301 0.0547 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.005873 0.0208 Running Averages and Errors from 118 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11800.0000 0 Temperature_av: 290.2408 0.6464 0 Density_av: 0.0411 nan 0 Total energy_av: 259.6100 1.1664 0 Total energy_av (shifted): 259.6100 1.1664 0 Total kinetic energy_av: 228.0456 0.5079 0 Total potential energy_av: 31.5644 0.6737 0 Total pot. energy_av (shifted): 31.5644 0.6737 0 Nonbonded energy_av: -361.2127 0.3704 0 Nonbonded energy_av (shifted): -361.2127 0.3704 0 Bond energy_av: 75.6517 0.1959 0 Bend energy_av: 68.9912 0.1618 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1341 0.0544 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.003751 0.0208 Running Averages and Errors from 119 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 11900.0000 0 Temperature_av: 290.2665 0.6415 0 Density_av: 0.0411 nan 0 Total energy_av: 259.6748 1.1583 0 Total energy_av (shifted): 259.6748 1.1583 0 Total kinetic energy_av: 228.0657 0.5040 0 Total potential energy_av: 31.6091 0.6695 0 Total pot. energy_av (shifted): 31.6091 0.6695 0 Nonbonded energy_av: -361.1985 0.3676 0 Nonbonded energy_av (shifted): -361.1985 0.3676 0 Bond energy_av: 75.6724 0.1953 0 Bend energy_av: 68.9905 0.1605 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1447 0.0549 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.003668 0.0206 Running Averages and Errors from 120 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12000.0000 0 Temperature_av: 290.3096 0.6376 0 Density_av: 0.0411 nan 0 Total energy_av: 259.7800 1.1534 0 Total energy_av (shifted): 259.7800 1.1534 0 Total kinetic energy_av: 228.0997 0.5010 0 Total potential energy_av: 31.6804 0.6677 0 Total pot. energy_av (shifted): 31.6804 0.6677 0 Nonbonded energy_av: -361.1565 0.3669 0 Nonbonded energy_av (shifted): -361.1565 0.3669 0 Bond energy_av: 75.6938 0.1949 0 Bend energy_av: 68.9980 0.1593 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1451 0.0545 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.004692 0.0204 Running Averages and Errors from 121 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12100.0000 0 Temperature_av: 290.4031 0.6392 0 Density_av: 0.0411 nan 0 Total energy_av: 259.9290 1.1535 0 Total energy_av (shifted): 259.9290 1.1535 0 Total kinetic energy_av: 228.1731 0.5022 0 Total potential energy_av: 31.7558 0.6665 0 Total pot. energy_av (shifted): 31.7558 0.6665 0 Nonbonded energy_av: -361.1267 0.3651 0 Nonbonded energy_av (shifted): -361.1267 0.3651 0 Bond energy_av: 75.7209 0.1951 0 Bend energy_av: 69.0171 0.1591 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1445 0.0540 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.005491 0.0203 Running Averages and Errors from 122 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12200.0000 0 Temperature_av: 290.3703 0.6348 0 Density_av: 0.0411 nan 0 Total energy_av: 259.8811 1.1450 0 Total energy_av (shifted): 259.8811 1.1450 0 Total kinetic energy_av: 228.1473 0.4987 0 Total potential energy_av: 31.7338 0.6613 0 Total pot. energy_av (shifted): 31.7338 0.6613 0 Nonbonded energy_av: -361.1178 0.3622 0 Nonbonded energy_av (shifted): -361.1178 0.3622 0 Bond energy_av: 75.7096 0.1939 0 Bend energy_av: 68.9987 0.1589 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1432 0.0536 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.004800 0.0201 Running Averages and Errors from 123 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12300.0000 0 Temperature_av: 290.2766 0.6365 0 Density_av: 0.0411 nan 0 Total energy_av: 259.7243 1.1465 0 Total energy_av (shifted): 259.7243 1.1465 0 Total kinetic energy_av: 228.0737 0.5001 0 Total potential energy_av: 31.6506 0.6612 0 Total pot. energy_av (shifted): 31.6506 0.6612 0 Nonbonded energy_av: -361.1654 0.3624 0 Nonbonded energy_av (shifted): -361.1654 0.3624 0 Bond energy_av: 75.6928 0.1930 0 Bend energy_av: 68.9761 0.1592 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1471 0.0533 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.004307 0.0200 Running Averages and Errors from 124 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12400.0000 0 Temperature_av: 290.1335 0.6474 0 Density_av: 0.0411 nan 0 Total energy_av: 259.4446 1.1711 0 Total energy_av (shifted): 259.4446 1.1711 0 Total kinetic energy_av: 227.9613 0.5086 0 Total potential energy_av: 31.4833 0.6768 0 Total pot. energy_av (shifted): 31.4833 0.6768 0 Nonbonded energy_av: -361.2564 0.3708 0 Nonbonded energy_av (shifted): -361.2564 0.3708 0 Bond energy_av: 75.6631 0.1937 0 Bend energy_av: 68.9327 0.1638 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1439 0.0530 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.003691 0.0198 Running Averages and Errors from 125 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12500.0000 0 Temperature_av: 290.0323 0.6501 0 Density_av: 0.0411 nan 0 Total energy_av: 259.2555 1.1770 0 Total energy_av (shifted): 259.2555 1.1770 0 Total kinetic energy_av: 227.8817 0.5108 0 Total potential energy_av: 31.3738 0.6803 0 Total pot. energy_av (shifted): 31.3738 0.6803 0 Nonbonded energy_av: -361.3086 0.3715 0 Nonbonded energy_av (shifted): -361.3086 0.3715 0 Bond energy_av: 75.6360 0.1941 0 Bend energy_av: 68.9121 0.1638 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1342 0.0534 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.004875 0.0197 Running Averages and Errors from 126 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12600.0000 0 Temperature_av: 289.9570 0.6493 0 Density_av: 0.0411 nan 0 Total energy_av: 259.1332 1.1740 0 Total energy_av (shifted): 259.1332 1.1740 0 Total kinetic energy_av: 227.8226 0.5102 0 Total potential energy_av: 31.3106 0.6778 0 Total pot. energy_av (shifted): 31.3106 0.6778 0 Nonbonded energy_av: -361.3382 0.3697 0 Nonbonded energy_av (shifted): -361.3382 0.3697 0 Bond energy_av: 75.6289 0.1927 0 Bend energy_av: 68.8875 0.1643 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1325 0.0530 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.006538 0.0196 Running Averages and Errors from 127 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12700.0000 0 Temperature_av: 289.9578 0.6442 0 Density_av: 0.0411 nan 0 Total energy_av: 259.1317 1.1647 0 Total energy_av (shifted): 259.1317 1.1647 0 Total kinetic energy_av: 227.8232 0.5061 0 Total potential energy_av: 31.3085 0.6725 0 Total pot. energy_av (shifted): 31.3085 0.6725 0 Nonbonded energy_av: -361.3439 0.3668 0 Nonbonded energy_av (shifted): -361.3439 0.3668 0 Bond energy_av: 75.6446 0.1918 0 Bend energy_av: 68.8787 0.1632 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1291 0.0527 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.006030 0.0195 Running Averages and Errors from 128 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12800.0000 0 Temperature_av: 290.0418 0.6446 0 Density_av: 0.0411 nan 0 Total energy_av: 259.2822 1.1653 0 Total energy_av (shifted): 259.2822 1.1653 0 Total kinetic energy_av: 227.8892 0.5065 0 Total potential energy_av: 31.3929 0.6725 0 Total pot. energy_av (shifted): 31.3929 0.6725 0 Nonbonded energy_av: -361.3086 0.3657 0 Nonbonded energy_av (shifted): -361.3086 0.3657 0 Bond energy_av: 75.6710 0.1921 0 Bend energy_av: 68.8966 0.1630 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1339 0.0525 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.003836 0.0194 Running Averages and Errors from 129 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 12900.0000 0 Temperature_av: 290.1512 0.6489 0 Density_av: 0.0411 nan 0 Total energy_av: 259.4788 1.1728 0 Total energy_av (shifted): 259.4788 1.1728 0 Total kinetic energy_av: 227.9752 0.5098 0 Total potential energy_av: 31.5036 0.6764 0 Total pot. energy_av (shifted): 31.5036 0.6764 0 Nonbonded energy_av: -361.2677 0.3651 0 Nonbonded energy_av (shifted): -361.2677 0.3651 0 Bond energy_av: 75.7165 0.1960 0 Bend energy_av: 68.9169 0.1630 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1378 0.0523 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 1.002145 0.0194 Running Averages and Errors from 130 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13000.0000 0 Temperature_av: 290.2143 0.6470 0 Density_av: 0.0411 nan 0 Total energy_av: 259.6125 1.1714 0 Total energy_av (shifted): 259.6125 1.1714 0 Total kinetic energy_av: 228.0248 0.5083 0 Total potential energy_av: 31.5877 0.6764 0 Total pot. energy_av (shifted): 31.5877 0.6764 0 Nonbonded energy_av: -361.2368 0.3636 0 Nonbonded energy_av (shifted): -361.2368 0.3636 0 Bond energy_av: 75.7560 0.1984 0 Bend energy_av: 68.9253 0.1619 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1432 0.0522 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.999731 0.0194 Running Averages and Errors from 131 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13100.0000 0 Temperature_av: 290.2213 0.6420 0 Density_av: 0.0411 nan 0 Total energy_av: 259.6258 1.1625 0 Total energy_av (shifted): 259.6258 1.1625 0 Total kinetic energy_av: 228.0303 0.5045 0 Total potential energy_av: 31.5955 0.6713 0 Total pot. energy_av (shifted): 31.5955 0.6713 0 Nonbonded energy_av: -361.2408 0.3609 0 Nonbonded energy_av (shifted): -361.2408 0.3609 0 Bond energy_av: 75.7659 0.1971 0 Bend energy_av: 68.9333 0.1609 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1372 0.0521 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.996841 0.0194 Running Averages and Errors from 132 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13200.0000 0 Temperature_av: 290.1596 0.6401 0 Density_av: 0.0411 nan 0 Total energy_av: 259.5311 1.1576 0 Total energy_av (shifted): 259.5311 1.1576 0 Total kinetic energy_av: 227.9818 0.5030 0 Total potential energy_av: 31.5493 0.6678 0 Total pot. energy_av (shifted): 31.5493 0.6678 0 Nonbonded energy_av: -361.2526 0.3583 0 Nonbonded energy_av (shifted): -361.2526 0.3583 0 Bond energy_av: 75.7505 0.1963 0 Bend energy_av: 68.9167 0.1605 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1347 0.0518 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.994404 0.0194 Running Averages and Errors from 133 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13300.0000 0 Temperature_av: 290.0937 0.6387 0 Density_av: 0.0411 nan 0 Total energy_av: 259.4018 1.1561 0 Total energy_av (shifted): 259.4018 1.1561 0 Total kinetic energy_av: 227.9300 0.5018 0 Total potential energy_av: 31.4718 0.6673 0 Total pot. energy_av (shifted): 31.4718 0.6673 0 Nonbonded energy_av: -361.2860 0.3572 0 Nonbonded energy_av (shifted): -361.2860 0.3572 0 Bond energy_av: 75.7367 0.1953 0 Bend energy_av: 68.8926 0.1611 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1284 0.0518 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.991599 0.0195 Running Averages and Errors from 134 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13400.0000 0 Temperature_av: 290.0643 0.6346 0 Density_av: 0.0411 nan 0 Total energy_av: 259.3513 1.1485 0 Total energy_av (shifted): 259.3513 1.1485 0 Total kinetic energy_av: 227.9069 0.4986 0 Total potential energy_av: 31.4444 0.6628 0 Total pot. energy_av (shifted): 31.4444 0.6628 0 Nonbonded energy_av: -361.2906 0.3545 0 Nonbonded energy_av (shifted): -361.2906 0.3545 0 Bond energy_av: 75.7411 0.1938 0 Bend energy_av: 68.8797 0.1604 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1142 0.0533 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.988883 0.0195 Running Averages and Errors from 135 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13500.0000 0 Temperature_av: 290.1093 0.6315 0 Density_av: 0.0411 nan 0 Total energy_av: 259.4253 1.1424 0 Total energy_av (shifted): 259.4253 1.1424 0 Total kinetic energy_av: 227.9422 0.4962 0 Total potential energy_av: 31.4831 0.6590 0 Total pot. energy_av (shifted): 31.4831 0.6590 0 Nonbonded energy_av: -361.2799 0.3521 0 Nonbonded energy_av (shifted): -361.2799 0.3521 0 Bond energy_av: 75.7667 0.1941 0 Bend energy_av: 68.8808 0.1592 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1155 0.0529 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.986036 0.0196 Running Averages and Errors from 136 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13600.0000 0 Temperature_av: 290.2023 0.6337 0 Density_av: 0.0411 nan 0 Total energy_av: 259.5914 1.1461 0 Total energy_av (shifted): 259.5914 1.1461 0 Total kinetic energy_av: 228.0153 0.4979 0 Total potential energy_av: 31.5761 0.6608 0 Total pot. energy_av (shifted): 31.5761 0.6608 0 Nonbonded energy_av: -361.2358 0.3522 0 Nonbonded energy_av (shifted): -361.2358 0.3522 0 Bond energy_av: 75.7961 0.1949 0 Bend energy_av: 68.8960 0.1588 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1198 0.0527 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.983736 0.0196 Running Averages and Errors from 137 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13700.0000 0 Temperature_av: 290.2942 0.6357 0 Density_av: 0.0411 nan 0 Total energy_av: 259.7591 1.1500 0 Total energy_av (shifted): 259.7591 1.1500 0 Total kinetic energy_av: 228.0875 0.4995 0 Total potential energy_av: 31.6716 0.6628 0 Total pot. energy_av (shifted): 31.6716 0.6628 0 Nonbonded energy_av: -361.2041 0.3511 0 Nonbonded energy_av (shifted): -361.2041 0.3511 0 Bond energy_av: 75.8235 0.1954 0 Bend energy_av: 68.9223 0.1598 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1300 0.0533 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.981860 0.0195 Running Averages and Errors from 138 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13800.0000 0 Temperature_av: 290.3312 0.6322 0 Density_av: 0.0411 nan 0 Total energy_av: 259.8330 1.1440 0 Total energy_av (shifted): 259.8330 1.1440 0 Total kinetic energy_av: 228.1166 0.4967 0 Total potential energy_av: 31.7165 0.6595 0 Total pot. energy_av (shifted): 31.7165 0.6595 0 Nonbonded energy_av: -361.1747 0.3498 0 Nonbonded energy_av (shifted): -361.1747 0.3498 0 Bond energy_av: 75.8318 0.1942 0 Bend energy_av: 68.9311 0.1589 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1283 0.0530 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.980315 0.0195 Running Averages and Errors from 139 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 13900.0000 0 Temperature_av: 290.2907 0.6289 0 Density_av: 0.0411 nan 0 Total energy_av: 259.7696 1.1375 0 Total energy_av (shifted): 259.7696 1.1375 0 Total kinetic energy_av: 228.0848 0.4942 0 Total potential energy_av: 31.6848 0.6555 0 Total pot. energy_av (shifted): 31.6848 0.6555 0 Nonbonded energy_av: -361.1833 0.3473 0 Nonbonded energy_av (shifted): -361.1833 0.3473 0 Bond energy_av: 75.8184 0.1932 0 Bend energy_av: 68.9251 0.1578 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1245 0.0527 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.979438 0.0193 Running Averages and Errors from 140 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14000.0000 0 Temperature_av: 290.1813 0.6339 0 Density_av: 0.0411 nan 0 Total energy_av: 259.5596 1.1487 0 Total energy_av (shifted): 259.5596 1.1487 0 Total kinetic energy_av: 227.9988 0.4981 0 Total potential energy_av: 31.5608 0.6625 0 Total pot. energy_av (shifted): 31.5608 0.6625 0 Nonbonded energy_av: -361.2378 0.3491 0 Nonbonded energy_av (shifted): -361.2378 0.3491 0 Bond energy_av: 75.7733 0.1971 0 Bend energy_av: 68.9075 0.1577 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1178 0.0528 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.979104 0.0192 Running Averages and Errors from 141 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14100.0000 0 Temperature_av: 290.0954 0.6352 0 Density_av: 0.0411 nan 0 Total energy_av: 259.4050 1.1510 0 Total energy_av (shifted): 259.4050 1.1510 0 Total kinetic energy_av: 227.9314 0.4991 0 Total potential energy_av: 31.4737 0.6636 0 Total pot. energy_av (shifted): 31.4737 0.6636 0 Nonbonded energy_av: -361.2717 0.3483 0 Nonbonded energy_av (shifted): -361.2717 0.3483 0 Bond energy_av: 75.7436 0.1979 0 Bend energy_av: 68.8913 0.1574 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1104 0.0529 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.980222 0.0191 Running Averages and Errors from 142 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14200.0000 0 Temperature_av: 289.9896 0.6396 0 Density_av: 0.0411 nan 0 Total energy_av: 259.2284 1.1564 0 Total energy_av (shifted): 259.2284 1.1564 0 Total kinetic energy_av: 227.8482 0.5025 0 Total potential energy_av: 31.3802 0.6655 0 Total pot. energy_av (shifted): 31.3802 0.6655 0 Nonbonded energy_av: -361.2968 0.3468 0 Nonbonded energy_av (shifted): -361.2968 0.3468 0 Bond energy_av: 75.7048 0.2003 0 Bend energy_av: 68.8645 0.1586 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1077 0.0526 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.984938 0.0195 Running Averages and Errors from 143 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14300.0000 0 Temperature_av: 290.0233 0.6360 0 Density_av: 0.0411 nan 0 Total energy_av: 259.2925 1.1501 0 Total energy_av (shifted): 259.2925 1.1501 0 Total kinetic energy_av: 227.8746 0.4997 0 Total potential energy_av: 31.4179 0.6619 0 Total pot. energy_av (shifted): 31.4179 0.6619 0 Nonbonded energy_av: -361.2686 0.3455 0 Nonbonded energy_av (shifted): -361.2686 0.3455 0 Bond energy_av: 75.7071 0.1989 0 Bend energy_av: 68.8698 0.1576 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1097 0.0523 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.987862 0.0196 Running Averages and Errors from 144 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14400.0000 0 Temperature_av: 290.1372 0.6417 0 Density_av: 0.0411 nan 0 Total energy_av: 259.5121 1.1630 0 Total energy_av (shifted): 259.5121 1.1630 0 Total kinetic energy_av: 227.9642 0.5042 0 Total potential energy_av: 31.5480 0.6700 0 Total pot. energy_av (shifted): 31.5480 0.6700 0 Nonbonded energy_av: -361.1976 0.3503 0 Nonbonded energy_av (shifted): -361.1976 0.3503 0 Bond energy_av: 75.7451 0.2011 0 Bend energy_av: 68.8860 0.1573 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1145 0.0521 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.993684 0.0203 Running Averages and Errors from 145 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14500.0000 0 Temperature_av: 290.2524 0.6476 0 Density_av: 0.0411 nan 0 Total energy_av: 259.7141 1.1724 0 Total energy_av (shifted): 259.7141 1.1724 0 Total kinetic energy_av: 228.0547 0.5088 0 Total potential energy_av: 31.6594 0.6747 0 Total pot. energy_av (shifted): 31.6594 0.6747 0 Nonbonded energy_av: -361.1469 0.3516 0 Nonbonded energy_av (shifted): -361.1469 0.3516 0 Bond energy_av: 75.7825 0.2032 0 Bend energy_av: 68.9126 0.1585 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1112 0.0519 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.995460 0.0203 Running Averages and Errors from 146 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14600.0000 0 Temperature_av: 290.3025 0.6451 0 Density_av: 0.0411 nan 0 Total energy_av: 259.7871 1.1667 0 Total energy_av (shifted): 259.7871 1.1667 0 Total kinetic energy_av: 228.0941 0.5069 0 Total potential energy_av: 31.6930 0.6709 0 Total pot. energy_av (shifted): 31.6930 0.6709 0 Nonbonded energy_av: -361.1346 0.3494 0 Nonbonded energy_av (shifted): -361.1346 0.3494 0 Bond energy_av: 75.7936 0.2021 0 Bend energy_av: 68.9241 0.1578 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1098 0.0515 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.995829 0.0201 Running Averages and Errors from 147 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14700.0000 0 Temperature_av: 290.2590 0.6422 0 Density_av: 0.0411 nan 0 Total energy_av: 259.7022 1.1618 0 Total energy_av (shifted): 259.7022 1.1618 0 Total kinetic energy_av: 228.0599 0.5046 0 Total potential energy_av: 31.6423 0.6682 0 Total pot. energy_av (shifted): 31.6423 0.6682 0 Nonbonded energy_av: -361.1572 0.3477 0 Nonbonded energy_av (shifted): -361.1572 0.3477 0 Bond energy_av: 75.7741 0.2017 0 Bend energy_av: 68.9192 0.1568 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1063 0.0513 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.996495 0.0200 Running Averages and Errors from 148 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14800.0000 0 Temperature_av: 290.1747 0.6434 0 Density_av: 0.0411 nan 0 Total energy_av: 259.5261 1.1673 0 Total energy_av (shifted): 259.5261 1.1673 0 Total kinetic energy_av: 227.9936 0.5055 0 Total potential energy_av: 31.5325 0.6727 0 Total pot. energy_av (shifted): 31.5325 0.6727 0 Nonbonded energy_av: -361.2130 0.3499 0 Nonbonded energy_av (shifted): -361.2130 0.3499 0 Bond energy_av: 75.7459 0.2023 0 Bend energy_av: 68.9000 0.1569 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0996 0.0514 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.997260 0.0199 Running Averages and Errors from 149 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 14900.0000 0 Temperature_av: 290.0816 0.6458 0 Density_av: 0.0411 nan 0 Total energy_av: 259.3538 1.1722 0 Total energy_av (shifted): 259.3538 1.1722 0 Total kinetic energy_av: 227.9205 0.5074 0 Total potential energy_av: 31.4333 0.6755 0 Total pot. energy_av (shifted): 31.4333 0.6755 0 Nonbonded energy_av: -361.2584 0.3505 0 Nonbonded energy_av (shifted): -361.2584 0.3505 0 Bond energy_av: 75.7193 0.2027 0 Bend energy_av: 68.8790 0.1573 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0933 0.0514 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.997221 0.0198 Running Averages and Errors from 150 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15000.0000 0 Temperature_av: 290.0473 0.6424 0 Density_av: 0.0411 nan 0 Total energy_av: 259.2790 1.1667 0 Total energy_av (shifted): 259.2790 1.1667 0 Total kinetic energy_av: 227.8935 0.5047 0 Total potential energy_av: 31.3855 0.6727 0 Total pot. energy_av (shifted): 31.3855 0.6727 0 Nonbonded energy_av: -361.2914 0.3497 0 Nonbonded energy_av (shifted): -361.2914 0.3497 0 Bond energy_av: 75.7063 0.2017 0 Bend energy_av: 68.8803 0.1562 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0902 0.0512 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.995930 0.0197 Running Averages and Errors from 151 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15100.0000 0 Temperature_av: 290.1165 0.6419 0 Density_av: 0.0411 nan 0 Total energy_av: 259.3712 1.1626 0 Total energy_av (shifted): 259.3712 1.1626 0 Total kinetic energy_av: 227.9479 0.5043 0 Total potential energy_av: 31.4233 0.6693 0 Total pot. energy_av (shifted): 31.4233 0.6693 0 Nonbonded energy_av: -361.2917 0.3473 0 Nonbonded energy_av (shifted): -361.2917 0.3473 0 Bond energy_av: 75.7255 0.2013 0 Bend energy_av: 68.8988 0.1563 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0907 0.0508 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.994449 0.0196 Running Averages and Errors from 152 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15200.0000 0 Temperature_av: 290.2299 0.6476 0 Density_av: 0.0411 nan 0 Total energy_av: 259.5628 1.1707 0 Total energy_av (shifted): 259.5628 1.1707 0 Total kinetic energy_av: 228.0370 0.5089 0 Total potential energy_av: 31.5258 0.6727 0 Total pot. energy_av (shifted): 31.5258 0.6727 0 Nonbonded energy_av: -361.2559 0.3469 0 Nonbonded energy_av (shifted): -361.2559 0.3469 0 Bond energy_av: 75.7654 0.2039 0 Bend energy_av: 68.9185 0.1565 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0978 0.0510 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.992880 0.0195 Running Averages and Errors from 153 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15300.0000 0 Temperature_av: 290.3056 0.6478 0 Density_av: 0.0411 nan 0 Total energy_av: 259.6937 1.1704 0 Total energy_av (shifted): 259.6937 1.1704 0 Total kinetic energy_av: 228.0965 0.5090 0 Total potential energy_av: 31.5972 0.6721 0 Total pot. energy_av (shifted): 31.5972 0.6721 0 Nonbonded energy_av: -361.2232 0.3462 0 Nonbonded energy_av (shifted): -361.2232 0.3462 0 Bond energy_av: 75.7943 0.2047 0 Bend energy_av: 68.9267 0.1557 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0993 0.0507 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.990752 0.0195 Running Averages and Errors from 154 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15400.0000 0 Temperature_av: 290.3328 0.6442 0 Density_av: 0.0411 nan 0 Total energy_av: 259.7424 1.1638 0 Total energy_av (shifted): 259.7424 1.1638 0 Total kinetic energy_av: 228.1179 0.5061 0 Total potential energy_av: 31.6246 0.6683 0 Total pot. energy_av (shifted): 31.6246 0.6683 0 Nonbonded energy_av: -361.2136 0.3441 0 Nonbonded energy_av (shifted): -361.2136 0.3441 0 Bond energy_av: 75.8055 0.2036 0 Bend energy_av: 68.9319 0.1548 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1007 0.0504 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.989055 0.0195 Running Averages and Errors from 155 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15500.0000 0 Temperature_av: 290.3227 0.6401 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.6849 1.1577 0 Total energy_av (shifted): 259.6849 1.1577 0 Total kinetic energy_av: 228.1099 0.5029 0 Total potential energy_av: 31.5749 0.6658 0 Total pot. energy_av (shifted): 31.5749 0.6658 0 Nonbonded energy_av: -361.2580 0.3447 0 Nonbonded energy_av (shifted): -361.2580 0.3447 0 Bond energy_av: 75.8034 0.2023 0 Bend energy_av: 68.9322 0.1538 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0973 0.0502 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.987108 0.0194 Running Averages and Errors from 156 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15600.0000 0 Temperature_av: 290.2377 0.6416 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.5470 1.1585 0 Total energy_av (shifted): 259.5470 1.1585 0 Total kinetic energy_av: 228.0431 0.5041 0 Total potential energy_av: 31.5039 0.6653 0 Total pot. energy_av (shifted): 31.5039 0.6653 0 Nonbonded energy_av: -361.2860 0.3436 0 Nonbonded energy_av (shifted): -361.2860 0.3436 0 Bond energy_av: 75.7841 0.2019 0 Bend energy_av: 68.9124 0.1540 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0934 0.0500 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.985961 0.0193 Running Averages and Errors from 157 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15700.0000 0 Temperature_av: 290.1848 0.6397 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.4434 1.1557 0 Total energy_av (shifted): 259.4434 1.1557 0 Total kinetic energy_av: 228.0016 0.5026 0 Total potential energy_av: 31.4418 0.6640 0 Total pot. energy_av (shifted): 31.4418 0.6640 0 Nonbonded energy_av: -361.3125 0.3425 0 Nonbonded energy_av (shifted): -361.3125 0.3425 0 Bond energy_av: 75.7594 0.2022 0 Bend energy_av: 68.9075 0.1531 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0874 0.0500 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.984621 0.0193 Running Averages and Errors from 158 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15800.0000 0 Temperature_av: 290.2079 0.6361 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.4650 1.1486 0 Total energy_av (shifted): 259.4650 1.1486 0 Total kinetic energy_av: 228.0197 0.4998 0 Total potential energy_av: 31.4453 0.6598 0 Total pot. energy_av (shifted): 31.4453 0.6598 0 Nonbonded energy_av: -361.3266 0.3406 0 Nonbonded energy_av (shifted): -361.3266 0.3406 0 Bond energy_av: 75.7739 0.2014 0 Bend energy_av: 68.9116 0.1522 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0864 0.0497 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.984050 0.0191 Running Averages and Errors from 159 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 15900.0000 0 Temperature_av: 290.2387 0.6328 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.5414 1.1439 0 Total energy_av (shifted): 259.5414 1.1439 0 Total kinetic energy_av: 228.0439 0.4972 0 Total potential energy_av: 31.4974 0.6577 0 Total pot. energy_av (shifted): 31.4974 0.6577 0 Nonbonded energy_av: -361.2926 0.3401 0 Nonbonded energy_av (shifted): -361.2926 0.3401 0 Bond energy_av: 75.7838 0.2004 0 Bend energy_av: 68.9149 0.1513 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0913 0.0497 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.983454 0.0190 Running Averages and Errors from 160 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16000.0000 0 Temperature_av: 290.3313 0.6356 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.6939 1.1469 0 Total energy_av (shifted): 259.6939 1.1469 0 Total kinetic energy_av: 228.1167 0.4994 0 Total potential energy_av: 31.5773 0.6584 0 Total pot. energy_av (shifted): 31.5773 0.6584 0 Nonbonded energy_av: -361.2612 0.3395 0 Nonbonded energy_av (shifted): -361.2612 0.3395 0 Bond energy_av: 75.8136 0.2014 0 Bend energy_av: 68.9350 0.1517 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0898 0.0494 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.983492 0.0189 Running Averages and Errors from 161 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16100.0000 0 Temperature_av: 290.3804 0.6336 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.7976 1.1445 0 Total energy_av (shifted): 259.7976 1.1445 0 Total kinetic energy_av: 228.1553 0.4978 0 Total potential energy_av: 31.6423 0.6576 0 Total pot. energy_av (shifted): 31.6423 0.6576 0 Nonbonded energy_av: -361.2348 0.3384 0 Nonbonded energy_av (shifted): -361.2348 0.3384 0 Bond energy_av: 75.8389 0.2017 0 Bend energy_av: 68.9450 0.1511 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0931 0.0492 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.984850 0.0189 Running Averages and Errors from 162 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16200.0000 0 Temperature_av: 290.3604 0.6300 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.7475 1.1385 0 Total energy_av (shifted): 259.7475 1.1385 0 Total kinetic energy_av: 228.1395 0.4950 0 Total potential energy_av: 31.6079 0.6544 0 Total pot. energy_av (shifted): 31.6079 0.6544 0 Nonbonded energy_av: -361.2657 0.3377 0 Nonbonded energy_av (shifted): -361.2657 0.3377 0 Bond energy_av: 75.8373 0.2004 0 Bend energy_av: 68.9417 0.1502 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0946 0.0489 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.985788 0.0188 Running Averages and Errors from 163 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16300.0000 0 Temperature_av: 290.2697 0.6326 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.5926 1.1421 0 Total energy_av (shifted): 259.5926 1.1421 0 Total kinetic energy_av: 228.0683 0.4971 0 Total potential energy_av: 31.5243 0.6557 0 Total pot. energy_av (shifted): 31.5243 0.6557 0 Nonbonded energy_av: -361.3001 0.3374 0 Nonbonded energy_av (shifted): -361.3001 0.3374 0 Bond energy_av: 75.8178 0.2002 0 Bend energy_av: 68.9154 0.1516 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0913 0.0487 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.987284 0.0187 Running Averages and Errors from 164 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16400.0000 0 Temperature_av: 290.1571 0.6388 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.3979 1.1516 0 Total energy_av (shifted): 259.3979 1.1516 0 Total kinetic energy_av: 227.9798 0.5019 0 Total potential energy_av: 31.4181 0.6603 0 Total pot. energy_av (shifted): 31.4181 0.6603 0 Nonbonded energy_av: -361.3521 0.3393 0 Nonbonded energy_av (shifted): -361.3521 0.3393 0 Bond energy_av: 75.7985 0.1999 0 Bend energy_av: 68.8824 0.1542 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0892 0.0485 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.987428 0.0186 Running Averages and Errors from 165 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16500.0000 0 Temperature_av: 290.0737 0.6403 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.2519 1.1539 0 Total energy_av (shifted): 259.2519 1.1539 0 Total kinetic energy_av: 227.9143 0.5031 0 Total potential energy_av: 31.3376 0.6612 0 Total pot. energy_av (shifted): 31.3376 0.6612 0 Nonbonded energy_av: -361.3919 0.3396 0 Nonbonded energy_av (shifted): -361.3919 0.3396 0 Bond energy_av: 75.7853 0.1991 0 Bend energy_av: 68.8550 0.1557 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0892 0.0482 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.988406 0.0185 Running Averages and Errors from 166 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16600.0000 0 Temperature_av: 290.0769 0.6365 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.2447 1.1470 0 Total energy_av (shifted): 259.2447 1.1470 0 Total kinetic energy_av: 227.9168 0.5001 0 Total potential energy_av: 31.3279 0.6573 0 Total pot. energy_av (shifted): 31.3279 0.6573 0 Nonbonded energy_av: -361.4092 0.3380 0 Nonbonded energy_av (shifted): -361.4092 0.3380 0 Bond energy_av: 75.7979 0.1983 0 Bend energy_av: 68.8492 0.1549 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0900 0.0479 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.988869 0.0184 Running Averages and Errors from 167 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16700.0000 0 Temperature_av: 290.1581 0.6378 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.3905 1.1494 0 Total energy_av (shifted): 259.3905 1.1494 0 Total kinetic energy_av: 227.9806 0.5012 0 Total potential energy_av: 31.4099 0.6585 0 Total pot. energy_av (shifted): 31.4099 0.6585 0 Nonbonded energy_av: -361.3776 0.3374 0 Nonbonded energy_av (shifted): -361.3776 0.3374 0 Bond energy_av: 75.8224 0.1986 0 Bend energy_av: 68.8698 0.1553 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0953 0.0479 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.989396 0.0183 Running Averages and Errors from 168 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16800.0000 0 Temperature_av: 290.2774 0.6452 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.5923 1.1602 0 Total energy_av (shifted): 259.5923 1.1602 0 Total kinetic energy_av: 228.0743 0.5069 0 Total potential energy_av: 31.5179 0.6634 0 Total pot. energy_av (shifted): 31.5179 0.6634 0 Nonbonded energy_av: -361.3400 0.3375 0 Nonbonded energy_av (shifted): -361.3400 0.3375 0 Bond energy_av: 75.8606 0.2011 0 Bend energy_av: 68.8960 0.1566 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1013 0.0480 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.989955 0.0182 Running Averages and Errors from 169 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 16900.0000 0 Temperature_av: 290.3529 0.6457 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.7162 1.1599 0 Total energy_av (shifted): 259.7162 1.1599 0 Total kinetic energy_av: 228.1336 0.5074 0 Total potential energy_av: 31.5826 0.6626 0 Total pot. energy_av (shifted): 31.5826 0.6626 0 Nonbonded energy_av: -361.3105 0.3368 0 Nonbonded energy_av (shifted): -361.3105 0.3368 0 Bond energy_av: 75.8811 0.2009 0 Bend energy_av: 68.9097 0.1563 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1023 0.0477 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.989896 0.0181 Running Averages and Errors from 170 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17000.0000 0 Temperature_av: 290.3284 0.6424 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.6667 1.1542 0 Total energy_av (shifted): 259.6667 1.1542 0 Total kinetic energy_av: 228.1144 0.5047 0 Total potential energy_av: 31.5523 0.6594 0 Total pot. energy_av (shifted): 31.5523 0.6594 0 Nonbonded energy_av: -361.3279 0.3353 0 Nonbonded energy_av (shifted): -361.3279 0.3353 0 Bond energy_av: 75.8689 0.2001 0 Bend energy_av: 68.9067 0.1554 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1047 0.0475 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.990031 0.0180 Running Averages and Errors from 171 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17100.0000 0 Temperature_av: 290.2634 0.6419 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.5456 1.1538 0 Total energy_av (shifted): 259.5456 1.1538 0 Total kinetic energy_av: 228.0633 0.5044 0 Total potential energy_av: 31.4822 0.6593 0 Total pot. energy_av (shifted): 31.4822 0.6593 0 Nonbonded energy_av: -361.3577 0.3347 0 Nonbonded energy_av (shifted): -361.3577 0.3347 0 Bond energy_av: 75.8480 0.2000 0 Bend energy_av: 68.8934 0.1550 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0985 0.0476 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.990278 0.0179 Running Averages and Errors from 172 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17200.0000 0 Temperature_av: 290.1296 0.6521 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.3025 1.1725 0 Total energy_av (shifted): 259.3025 1.1725 0 Total kinetic energy_av: 227.9582 0.5123 0 Total potential energy_av: 31.3443 0.6698 0 Total pot. energy_av (shifted): 31.3443 0.6698 0 Nonbonded energy_av: -361.4225 0.3390 0 Nonbonded energy_av (shifted): -361.4225 0.3390 0 Bond energy_av: 75.8134 0.2019 0 Bend energy_av: 68.8589 0.1579 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0945 0.0475 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.990829 0.0178 Running Averages and Errors from 173 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17300.0000 0 Temperature_av: 290.0565 0.6524 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.1731 1.1729 0 Total energy_av (shifted): 259.1731 1.1729 0 Total kinetic energy_av: 227.9008 0.5126 0 Total potential energy_av: 31.2723 0.6698 0 Total pot. energy_av (shifted): 31.2723 0.6698 0 Nonbonded energy_av: -361.4537 0.3384 0 Nonbonded energy_av (shifted): -361.4537 0.3384 0 Bond energy_av: 75.7964 0.2014 0 Bend energy_av: 68.8396 0.1582 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0901 0.0474 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.992136 0.0177 Running Averages and Errors from 174 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17400.0000 0 Temperature_av: 290.0407 0.6488 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.1388 1.1666 0 Total energy_av (shifted): 259.1388 1.1666 0 Total kinetic energy_av: 227.8883 0.5098 0 Total potential energy_av: 31.2505 0.6663 0 Total pot. energy_av (shifted): 31.2505 0.6663 0 Nonbonded energy_av: -361.4653 0.3367 0 Nonbonded energy_av (shifted): -361.4653 0.3367 0 Bond energy_av: 75.7911 0.2003 0 Bend energy_av: 68.8352 0.1574 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0895 0.0471 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.992051 0.0176 Running Averages and Errors from 175 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17500.0000 0 Temperature_av: 290.0925 0.6472 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.2316 1.1636 0 Total energy_av (shifted): 259.2316 1.1636 0 Total kinetic energy_av: 227.9290 0.5085 0 Total potential energy_av: 31.3026 0.6645 0 Total pot. energy_av (shifted): 31.3026 0.6645 0 Nonbonded energy_av: -361.4467 0.3353 0 Nonbonded energy_av (shifted): -361.4467 0.3353 0 Bond energy_av: 75.8040 0.1996 0 Bend energy_av: 68.8531 0.1575 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0922 0.0470 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.992682 0.0175 Running Averages and Errors from 176 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17600.0000 0 Temperature_av: 290.1434 0.6455 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.3506 1.1631 0 Total energy_av (shifted): 259.3506 1.1631 0 Total kinetic energy_av: 227.9690 0.5072 0 Total potential energy_av: 31.3815 0.6654 0 Total pot. energy_av (shifted): 31.3815 0.6654 0 Nonbonded energy_av: -361.4046 0.3360 0 Nonbonded energy_av (shifted): -361.4046 0.3360 0 Bond energy_av: 75.8274 0.1998 0 Bend energy_av: 68.8616 0.1568 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0971 0.0469 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.992279 0.0174 Running Averages and Errors from 177 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17700.0000 0 Temperature_av: 290.1954 0.6440 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.4644 1.1621 0 Total energy_av (shifted): 259.4644 1.1621 0 Total kinetic energy_av: 228.0099 0.5060 0 Total potential energy_av: 31.4545 0.6657 0 Total pot. energy_av (shifted): 31.4545 0.6657 0 Nonbonded energy_av: -361.3615 0.3369 0 Nonbonded energy_av (shifted): -361.3615 0.3369 0 Bond energy_av: 75.8392 0.1991 0 Bend energy_av: 68.8791 0.1569 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0977 0.0467 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.990949 0.0174 Running Averages and Errors from 178 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17800.0000 0 Temperature_av: 290.1929 0.6403 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.4578 1.1556 0 Total energy_av (shifted): 259.4578 1.1556 0 Total kinetic energy_av: 228.0079 0.5031 0 Total potential energy_av: 31.4499 0.6619 0 Total pot. energy_av (shifted): 31.4499 0.6619 0 Nonbonded energy_av: -361.3664 0.3350 0 Nonbonded energy_av (shifted): -361.3664 0.3350 0 Bond energy_av: 75.8365 0.1980 0 Bend energy_av: 68.8825 0.1560 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0973 0.0464 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.989175 0.0174 Running Averages and Errors from 179 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 17900.0000 0 Temperature_av: 290.1410 0.6389 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.3508 1.1541 0 Total energy_av (shifted): 259.3508 1.1541 0 Total kinetic energy_av: 227.9671 0.5020 0 Total potential energy_av: 31.3837 0.6615 0 Total pot. energy_av (shifted): 31.3837 0.6615 0 Nonbonded energy_av: -361.4055 0.3354 0 Nonbonded energy_av (shifted): -361.4055 0.3354 0 Bond energy_av: 75.8185 0.1977 0 Bend energy_av: 68.8698 0.1557 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.1009 0.0463 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.987697 0.0173 Running Averages and Errors from 180 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18000.0000 0 Temperature_av: 290.0595 0.6405 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.2000 1.1575 0 Total energy_av (shifted): 259.2000 1.1575 0 Total kinetic energy_av: 227.9031 0.5033 0 Total potential energy_av: 31.2969 0.6635 0 Total pot. energy_av (shifted): 31.2969 0.6635 0 Nonbonded energy_av: -361.4439 0.3358 0 Nonbonded energy_av (shifted): -361.4439 0.3358 0 Bond energy_av: 75.7922 0.1983 0 Bend energy_av: 68.8546 0.1556 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0940 0.0466 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.985933 0.0173 Running Averages and Errors from 181 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18100.0000 0 Temperature_av: 290.0056 0.6392 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.1153 1.1542 0 Total energy_av (shifted): 259.1153 1.1542 0 Total kinetic energy_av: 227.8608 0.5023 0 Total potential energy_av: 31.2545 0.6612 0 Total pot. energy_av (shifted): 31.2545 0.6612 0 Nonbonded energy_av: -361.4586 0.3342 0 Nonbonded energy_av (shifted): -361.4586 0.3342 0 Bond energy_av: 75.7743 0.1980 0 Bend energy_av: 68.8488 0.1548 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0900 0.0465 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.984420 0.0173 Running Averages and Errors from 182 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18200.0000 0 Temperature_av: 290.0469 0.6371 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.2176 1.1524 0 Total energy_av (shifted): 259.2176 1.1524 0 Total kinetic energy_av: 227.8932 0.5005 0 Total potential energy_av: 31.3245 0.6613 0 Total pot. energy_av (shifted): 31.3245 0.6613 0 Nonbonded energy_av: -361.4130 0.3355 0 Nonbonded energy_av (shifted): -361.4130 0.3355 0 Bond energy_av: 75.7909 0.1976 0 Bend energy_av: 68.8556 0.1541 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0909 0.0462 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.983389 0.0172 Running Averages and Errors from 183 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18300.0000 0 Temperature_av: 290.1194 0.6377 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.3501 1.1537 0 Total energy_av (shifted): 259.3501 1.1537 0 Total kinetic energy_av: 227.9502 0.5011 0 Total potential energy_av: 31.3999 0.6620 0 Total pot. energy_av (shifted): 31.3999 0.6620 0 Nonbonded energy_av: -361.3778 0.3355 0 Nonbonded energy_av (shifted): -361.3778 0.3355 0 Bond energy_av: 75.8080 0.1973 0 Bend energy_av: 68.8763 0.1547 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0935 0.0460 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.981856 0.0172 Running Averages and Errors from 184 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18400.0000 0 Temperature_av: 290.2038 0.6398 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.4967 1.1568 0 Total energy_av (shifted): 259.4967 1.1568 0 Total kinetic energy_av: 228.0165 0.5027 0 Total potential energy_av: 31.4802 0.6633 0 Total pot. energy_av (shifted): 31.4802 0.6633 0 Nonbonded energy_av: -361.3452 0.3353 0 Nonbonded energy_av (shifted): -361.3452 0.3353 0 Bond energy_av: 75.8283 0.1973 0 Bend energy_av: 68.9044 0.1564 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0927 0.0458 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.980645 0.0172 Running Averages and Errors from 185 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18500.0000 0 Temperature_av: 290.2130 0.6364 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.5519 1.1518 0 Total energy_av (shifted): 259.5519 1.1518 0 Total kinetic energy_av: 228.0237 0.5000 0 Total potential energy_av: 31.5281 0.6614 0 Total pot. energy_av (shifted): 31.5281 0.6614 0 Nonbonded energy_av: -361.3093 0.3354 0 Nonbonded energy_av (shifted): -361.3093 0.3354 0 Bond energy_av: 75.8303 0.1962 0 Bend energy_av: 68.9142 0.1558 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0930 0.0455 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.979310 0.0171 Running Averages and Errors from 186 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18600.0000 0 Temperature_av: 290.1807 0.6338 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.5306 1.1458 0 Total energy_av (shifted): 259.5306 1.1458 0 Total kinetic energy_av: 227.9983 0.4980 0 Total potential energy_av: 31.5322 0.6578 0 Total pot. energy_av (shifted): 31.5322 0.6578 0 Nonbonded energy_av: -361.2852 0.3344 0 Nonbonded energy_av (shifted): -361.2852 0.3344 0 Bond energy_av: 75.8203 0.1954 0 Bend energy_av: 68.9046 0.1553 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0925 0.0453 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.978704 0.0170 Running Averages and Errors from 187 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18700.0000 0 Temperature_av: 290.1171 0.6336 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.4390 1.1433 0 Total energy_av (shifted): 259.4390 1.1433 0 Total kinetic energy_av: 227.9484 0.4978 0 Total potential energy_av: 31.4906 0.6556 0 Total pot. energy_av (shifted): 31.4906 0.6556 0 Nonbonded energy_av: -361.2863 0.3326 0 Nonbonded energy_av (shifted): -361.2863 0.3326 0 Bond energy_av: 75.7958 0.1959 0 Bend energy_av: 68.8955 0.1547 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0856 0.0456 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.978523 0.0170 Running Averages and Errors from 188 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18800.0000 0 Temperature_av: 290.0449 0.6344 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.3307 1.1424 0 Total energy_av (shifted): 259.3307 1.1424 0 Total kinetic energy_av: 227.8917 0.4984 0 Total potential energy_av: 31.4391 0.6542 0 Total pot. energy_av (shifted): 31.4391 0.6542 0 Nonbonded energy_av: -361.2867 0.3309 0 Nonbonded energy_av (shifted): -361.2867 0.3309 0 Bond energy_av: 75.7654 0.1972 0 Bend energy_av: 68.8827 0.1544 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0776 0.0460 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.977841 0.0169 Running Averages and Errors from 189 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 18900.0000 0 Temperature_av: 289.9949 0.6330 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.2369 1.1402 0 Total energy_av (shifted): 259.2369 1.1402 0 Total kinetic energy_av: 227.8524 0.4973 0 Total potential energy_av: 31.3846 0.6530 0 Total pot. energy_av (shifted): 31.3846 0.6530 0 Nonbonded energy_av: -361.3160 0.3304 0 Nonbonded energy_av (shifted): -361.3160 0.3304 0 Bond energy_av: 75.7423 0.1975 0 Bend energy_av: 68.8834 0.1536 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0749 0.0459 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.977357 0.0168 Running Averages and Errors from 190 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19000.0000 0 Temperature_av: 290.0045 0.6297 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.2723 1.1347 0 Total energy_av (shifted): 259.2723 1.1347 0 Total kinetic energy_av: 227.8599 0.4948 0 Total potential energy_av: 31.4123 0.6501 0 Total pot. energy_av (shifted): 31.4123 0.6501 0 Nonbonded energy_av: -361.2988 0.3291 0 Nonbonded energy_av (shifted): -361.2988 0.3291 0 Bond energy_av: 75.7423 0.1965 0 Bend energy_av: 68.8896 0.1529 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0793 0.0458 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.976709 0.0167 Running Averages and Errors from 191 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19100.0000 0 Temperature_av: 290.0753 0.6304 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.3908 1.1350 0 Total energy_av (shifted): 259.3908 1.1350 0 Total kinetic energy_av: 227.9155 0.4953 0 Total potential energy_av: 31.4753 0.6498 0 Total pot. energy_av (shifted): 31.4753 0.6498 0 Nonbonded energy_av: -361.2767 0.3281 0 Nonbonded energy_av (shifted): -361.2767 0.3281 0 Bond energy_av: 75.7602 0.1963 0 Bend energy_av: 68.9103 0.1535 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0815 0.0457 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.975369 0.0167 Running Averages and Errors from 192 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19200.0000 0 Temperature_av: 290.1190 0.6286 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.4801 1.1326 0 Total energy_av (shifted): 259.4801 1.1326 0 Total kinetic energy_av: 227.9499 0.4939 0 Total potential energy_av: 31.5302 0.6487 0 Total pot. energy_av (shifted): 31.5302 0.6487 0 Nonbonded energy_av: -361.2462 0.3279 0 Nonbonded energy_av (shifted): -361.2462 0.3279 0 Bond energy_av: 75.7690 0.1954 0 Bend energy_av: 68.9215 0.1531 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0859 0.0456 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.974293 0.0166 Running Averages and Errors from 193 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19300.0000 0 Temperature_av: 290.1356 0.6256 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.5250 1.1276 0 Total energy_av (shifted): 259.5250 1.1276 0 Total kinetic energy_av: 227.9629 0.4915 0 Total potential energy_av: 31.5620 0.6461 0 Total pot. energy_av (shifted): 31.5620 0.6461 0 Nonbonded energy_av: -361.2292 0.3266 0 Nonbonded energy_av (shifted): -361.2292 0.3266 0 Bond energy_av: 75.7744 0.1945 0 Bend energy_av: 68.9263 0.1524 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0905 0.0456 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.973505 0.0166 Running Averages and Errors from 194 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19400.0000 0 Temperature_av: 290.1141 0.6227 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.4920 1.1222 0 Total energy_av (shifted): 259.4920 1.1222 0 Total kinetic energy_av: 227.9460 0.4893 0 Total potential energy_av: 31.5460 0.6430 0 Total pot. energy_av (shifted): 31.5460 0.6430 0 Nonbonded energy_av: -361.2406 0.3251 0 Nonbonded energy_av (shifted): -361.2406 0.3251 0 Bond energy_av: 75.7685 0.1936 0 Bend energy_av: 68.9276 0.1516 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0904 0.0454 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.972924 0.0165 Running Averages and Errors from 195 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19500.0000 0 Temperature_av: 290.0987 0.6197 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.4700 1.1167 0 Total energy_av (shifted): 259.4700 1.1167 0 Total kinetic energy_av: 227.9339 0.4869 0 Total potential energy_av: 31.5361 0.6398 0 Total pot. energy_av (shifted): 31.5361 0.6398 0 Nonbonded energy_av: -361.2416 0.3234 0 Nonbonded energy_av (shifted): -361.2416 0.3234 0 Bond energy_av: 75.7639 0.1926 0 Bend energy_av: 68.9241 0.1509 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0897 0.0452 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.972683 0.0164 Running Averages and Errors from 196 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19600.0000 0 Temperature_av: 290.0417 0.6192 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.3952 1.1135 0 Total energy_av (shifted): 259.3952 1.1135 0 Total kinetic energy_av: 227.8891 0.4865 0 Total potential energy_av: 31.5061 0.6372 0 Total pot. energy_av (shifted): 31.5061 0.6372 0 Nonbonded energy_av: -361.2372 0.3218 0 Nonbonded energy_av (shifted): -361.2372 0.3218 0 Bond energy_av: 75.7490 0.1922 0 Bend energy_av: 68.9100 0.1508 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0842 0.0453 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.972152 0.0163 Running Averages and Errors from 197 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19700.0000 0 Temperature_av: 290.0066 0.6170 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.3559 1.1085 0 Total energy_av (shifted): 259.3559 1.1085 0 Total kinetic energy_av: 227.8616 0.4848 0 Total potential energy_av: 31.4943 0.6341 0 Total pot. energy_av (shifted): 31.4943 0.6341 0 Nonbonded energy_av: -361.2232 0.3205 0 Nonbonded energy_av (shifted): -361.2232 0.3205 0 Bond energy_av: 75.7380 0.1916 0 Bend energy_av: 68.8969 0.1506 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0826 0.0451 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.973326 0.0163 Running Averages and Errors from 198 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19800.0000 0 Temperature_av: 290.0115 0.6139 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.3859 1.1033 0 Total energy_av (shifted): 259.3859 1.1033 0 Total kinetic energy_av: 227.8654 0.4823 0 Total potential energy_av: 31.5204 0.6314 0 Total pot. energy_av (shifted): 31.5204 0.6314 0 Nonbonded energy_av: -361.1999 0.3197 0 Nonbonded energy_av (shifted): -361.1999 0.3197 0 Bond energy_av: 75.7396 0.1906 0 Bend energy_av: 68.8997 0.1498 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0810 0.0449 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.973594 0.0162 Running Averages and Errors from 199 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 19900.0000 0 Temperature_av: 290.0529 0.6122 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.4590 1.1002 0 Total energy_av (shifted): 259.4590 1.1002 0 Total kinetic energy_av: 227.8979 0.4810 0 Total potential energy_av: 31.5611 0.6295 0 Total pot. energy_av (shifted): 31.5611 0.6295 0 Nonbonded energy_av: -361.1903 0.3182 0 Nonbonded energy_av (shifted): -361.1903 0.3182 0 Bond energy_av: 75.7571 0.1905 0 Bend energy_av: 68.9122 0.1496 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0821 0.0446 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.974783 0.0162 Running Averages and Errors from 200 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 20000.0000 0 Temperature_av: 290.0770 0.6096 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.5049 1.0956 0 Total energy_av (shifted): 259.5049 1.0956 0 Total kinetic energy_av: 227.9169 0.4790 0 Total potential energy_av: 31.5881 0.6269 0 Total pot. energy_av (shifted): 31.5881 0.6269 0 Nonbonded energy_av: -361.1778 0.3169 0 Nonbonded energy_av (shifted): -361.1778 0.3169 0 Bond energy_av: 75.7657 0.1897 0 Bend energy_av: 68.9171 0.1489 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0830 0.0444 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.974632 0.0161 Running Averages and Errors from 200 Block(s) (blockd): Total equilibration time: 50000.0000 Total production time: 20000.0000 0 Temperature_av: 290.0770 0.6096 0 Density_av: 0.0411 0.0000 0 Total energy_av: 259.5049 1.0956 0 Total energy_av (shifted): 259.5049 1.0956 0 Total kinetic energy_av: 227.9169 0.4790 0 Total potential energy_av: 31.5881 0.6269 0 Total pot. energy_av (shifted): 31.5881 0.6269 0 Nonbonded energy_av: -361.1778 0.3169 0 Nonbonded energy_av (shifted): -361.1778 0.3169 0 Bond energy_av: 75.7657 0.1897 0 Bend energy_av: 68.9171 0.1489 0 Urey-Bradley 1-3 energy_av: 0.0000 0.0000 0 Torsion energy_av: 248.0830 0.0444 0 Improper Torsion energy_av: 0.0000 0.0000 0 Heat Capacity_av: 0.974632 0.0161 Elapsed run time [min.]: 111.050 Date: Tue Dec 1 13:33:35 2009 Hostname: m5-19-3.local End of simulation!!!