2022-02-07 19:38:28,599 INFO [main.py:181] {rank 0/32} Attempting to parse config file config.toml as .toml 2022-02-07 19:38:28,601 INFO [main.py:188] {rank 0/32} Successfully parsed config.toml as .toml file 2022-02-07 19:38:28,602 INFO [main.py:192] {rank 0/32} Config: /cluster/work/jobs/289459/config.toml -------------------------------------------------- n_steps: 333333 time_step: 0.3 box_size: [17.9, 17.9, 16.0] mesh_size: [100, 100, 50] sigma: 0.5 kappa: 0.05 rho_0: 8.86 a: 9.21 pressure: True plot: False n_print: 3333 tau: 0.1 start_temperature: 323 target_temperature: 323 mass: 72.0 hamiltonian: DefaultWithChi domain_decomposition: 5000 integrator: respa respa_inner: 10 file_name: /cluster/work/jobs/289459/config.toml name: DPPC bilayer with TOG tags: ['bilayer', 'solvent', 'DPPC'] n_particles: 41916 max_molecule_size: 15 n_flush: 2 thermostat_work: 0.0 initial_energy: None cancel_com_momentum: True squaregradient: False barostat: semiisotropic tau_p: 1 alpha_0: None n_b: 10 m: [] command_line_full: hymd/main.py config.toml input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-out target_pressure: P_L: 1 P_N: 1 bonds: N P: 0.47, 1250.0 P G: 0.47, 1250.0 G G: 0.37, 1250.0 G C: 0.47, 1250.0 C C: 0.47, 1250.0 angle_bonds: P G G: 120.0, 25.0 P G C: 180.0, 25.0 G C C: 180.0, 25.0 C C C: 180.0, 25.0 chi: C W: 42.24 C G: 10.47 N W: -3.77 G W: 4.53 N P: -9.34 G P: 8.04 G N: 1.97 C P: 14.72 P W: -1.51 C N: 13.56 K_coupl: 2022-02-07 19:38:28,855 INFO [main.py:255] {rank 0/32} Initialized 41916 velocities, target kinetic energy: 168852.61781716667, actual kinetic energy generated: 168852.5941772461 2022-02-07 19:38:29,408 INFO [main.py:365]
{rank 0/32} pfft-python processor mesh: (4, 8) 2022-02-07 19:38:33,973 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 0 0 322.99997 995887.77 168852.6 827035.17 46189.219 741330.43 39515.519 0.0001373291 0.0017166138 -0.0043945312 0 2022-02-07 19:38:33,973 INFO [main.py:604]
{rank 0/32} MD step = 0 2022-02-07 19:38:52,421 INFO [main.py:637]
{rank 0/32} MD step = 333 step time: 00:00:00.050698 Performance: 469.274 ns/day 0.051 hours/ns 18.105 steps/s 2022-02-07 19:39:10,792 INFO [main.py:637]
{rank 0/32} MD step = 666 step time: 00:00:00.050734 Performance: 469.560 ns/day 0.051 hours/ns 18.116 steps/s 2022-02-07 19:39:29,198 INFO [main.py:637]
{rank 0/32} MD step = 999 step time: 00:00:00.050837 Performance: 469.354 ns/day 0.051 hours/ns 18.108 steps/s 2022-02-07 19:39:47,619 INFO [main.py:637]
{rank 0/32} MD step = 1332 step time: 00:00:00.051208 Performance: 469.157 ns/day 0.051 hours/ns 18.100 steps/s 2022-02-07 19:40:05,982 INFO [main.py:637]
{rank 0/32} MD step = 1665 step time: 00:00:00.050943 Performance: 469.331 ns/day 0.051 hours/ns 18.107 steps/s 2022-02-07 19:40:24,335 INFO [main.py:637]
{rank 0/32} MD step = 1998 step time: 00:00:00.050800 Performance: 469.493 ns/day 0.051 hours/ns 18.113 steps/s 2022-02-07 19:40:42,751 INFO [main.py:637]
{rank 0/32} MD step = 2331 step time: 00:00:00.091298 Performance: 469.376 ns/day 0.051 hours/ns 18.109 steps/s 2022-02-07 19:41:01,077 INFO [main.py:637]
{rank 0/32} MD step = 2664 step time: 00:00:00.050447 Performance: 469.580 ns/day 0.051 hours/ns 18.117 steps/s 2022-02-07 19:41:19,381 INFO [main.py:637]
{rank 0/32} MD step = 2997 step time: 00:00:00.050708 Performance: 469.798 ns/day 0.051 hours/ns 18.125 steps/s 2022-02-07 19:41:37,675 INFO [main.py:637]
{rank 0/32} MD step = 3330 step time: 00:00:00.050639 Performance: 469.998 ns/day 0.051 hours/ns 18.133 steps/s 2022-02-07 19:41:37,869 INFO [main.py:637]
{rank 0/32} MD step = 3333 step time: 00:00:00.051206 Performance: 469.926 ns/day 0.051 hours/ns 18.130 steps/s 2022-02-07 19:41:38,849 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 3333 999.9 315.84662 279928.08 165113.09 114814.99 24909.277 72015.361 17890.35 0.019792557 -0.072509766 0.47364807 -2249.8472 2022-02-07 19:41:57,194 INFO [main.py:637]
{rank 0/32} MD step = 3663 step time: 00:00:00.051377 Performance: 467.329 ns/day 0.051 hours/ns 18.030 steps/s 2022-02-07 19:42:15,654 INFO [main.py:637]
{rank 0/32} MD step = 3996 step time: 00:00:00.051018 Performance: 467.348 ns/day 0.051 hours/ns 18.030 steps/s 2022-02-07 19:42:34,048 INFO [main.py:637]
{rank 0/32} MD step = 4329 step time: 00:00:00.050786 Performance: 467.495 ns/day 0.051 hours/ns 18.036 steps/s 2022-02-07 19:42:52,503 INFO [main.py:637]
{rank 0/32} MD step = 4662 step time: 00:00:00.051262 Performance: 467.508 ns/day 0.051 hours/ns 18.037 steps/s 2022-02-07 19:43:10,879 INFO [main.py:637]
{rank 0/32} MD step = 4995 step time: 00:00:00.051301 Performance: 467.654 ns/day 0.051 hours/ns 18.042 steps/s 2022-02-07 19:43:29,778 INFO [main.py:637]
{rank 0/32} MD step = 5328 step time: 00:00:00.051115 Performance: 466.955 ns/day 0.051 hours/ns 18.015 steps/s 2022-02-07 19:43:48,158 INFO [main.py:637]
{rank 0/32} MD step = 5661 step time: 00:00:00.090749 Performance: 467.110 ns/day 0.051 hours/ns 18.021 steps/s 2022-02-07 19:44:06,471 INFO [main.py:637]
{rank 0/32} MD step = 5994 step time: 00:00:00.050824 Performance: 467.342 ns/day 0.051 hours/ns 18.030 steps/s 2022-02-07 19:44:24,821 INFO [main.py:637]
{rank 0/32} MD step = 6327 step time: 00:00:00.050996 Performance: 467.501 ns/day 0.051 hours/ns 18.036 steps/s 2022-02-07 19:44:43,153 INFO [main.py:637]
{rank 0/32} MD step = 6660 step time: 00:00:00.051138 Performance: 467.666 ns/day 0.051 hours/ns 18.043 steps/s 2022-02-07 19:44:43,501 INFO [main.py:637]
{rank 0/32} MD step = 6666 step time: 00:00:00.051078 Performance: 467.648 ns/day 0.051 hours/ns 18.042 steps/s 2022-02-07 19:44:47,666 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 6666 1999.8 319.59085 266061.33 167070.44 98990.891 25882.273 55831.538 17277.079 0.032546997 -0.039276123 0.91200256 18092.576 2022-02-07 19:45:05,711 INFO [main.py:637]
{rank 0/32} MD step = 6993 step time: 00:00:00.050879 Performance: 462.770 ns/day 0.052 hours/ns 17.854 steps/s 2022-02-07 19:45:24,070 INFO [main.py:637]
{rank 0/32} MD step = 7326 step time: 00:00:00.050715 Performance: 463.100 ns/day 0.052 hours/ns 17.867 steps/s 2022-02-07 19:45:42,440 INFO [main.py:637]
{rank 0/32} MD step = 7659 step time: 00:00:00.050761 Performance: 463.390 ns/day 0.052 hours/ns 17.878 steps/s 2022-02-07 19:46:00,851 INFO [main.py:637]
{rank 0/32} MD step = 7992 step time: 00:00:00.051110 Performance: 463.614 ns/day 0.052 hours/ns 17.886 steps/s 2022-02-07 19:46:19,223 INFO [main.py:637]
{rank 0/32} MD step = 8325 step time: 00:00:00.051157 Performance: 463.858 ns/day 0.052 hours/ns 17.896 steps/s 2022-02-07 19:46:37,607 INFO [main.py:637]
{rank 0/32} MD step = 8658 step time: 00:00:00.051043 Performance: 464.073 ns/day 0.052 hours/ns 17.904 steps/s 2022-02-07 19:46:56,038 INFO [main.py:637]
{rank 0/32} MD step = 8991 step time: 00:00:00.091878 Performance: 464.229 ns/day 0.052 hours/ns 17.910 steps/s 2022-02-07 19:47:14,515 INFO [main.py:637]
{rank 0/32} MD step = 9324 step time: 00:00:00.051519 Performance: 464.331 ns/day 0.052 hours/ns 17.914 steps/s 2022-02-07 19:47:32,900 INFO [main.py:637]
{rank 0/32} MD step = 9657 step time: 00:00:00.050872 Performance: 464.507 ns/day 0.052 hours/ns 17.921 steps/s 2022-02-07 19:47:51,257 INFO [main.py:637]
{rank 0/32} MD step = 9990 step time: 00:00:00.051086 Performance: 464.694 ns/day 0.052 hours/ns 17.928 steps/s 2022-02-07 19:47:51,756 INFO [main.py:637]
{rank 0/32} MD step = 9999 step time: 00:00:00.050760 Performance: 464.697 ns/day 0.052 hours/ns 17.928 steps/s 2022-02-07 19:47:55,109 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 9999 2999.7 322.59668 263040.73 168641.78 94398.955 26612.002 49322.769 18464.184 0.052597046 -0.0087890625 1.3715057 34019.965 2022-02-07 19:48:13,518 INFO [main.py:637]
{rank 0/32} MD step = 10323 step time: 00:00:00.050956 Performance: 461.738 ns/day 0.052 hours/ns 17.814 steps/s 2022-02-07 19:48:32,266 INFO [main.py:637]
{rank 0/32} MD step = 10656 step time: 00:00:00.050934 Performance: 461.696 ns/day 0.052 hours/ns 17.812 steps/s 2022-02-07 19:48:50,763 INFO [main.py:637]
{rank 0/32} MD step = 10989 step time: 00:00:00.051086 Performance: 461.844 ns/day 0.052 hours/ns 17.818 steps/s 2022-02-07 19:49:09,244 INFO [main.py:637]
{rank 0/32} MD step = 11322 step time: 00:00:00.051044 Performance: 461.995 ns/day 0.052 hours/ns 17.824 steps/s 2022-02-07 19:49:27,691 INFO [main.py:637]
{rank 0/32} MD step = 11655 step time: 00:00:00.051087 Performance: 462.162 ns/day 0.052 hours/ns 17.830 steps/s 2022-02-07 19:49:46,113 INFO [main.py:637]
{rank 0/32} MD step = 11988 step time: 00:00:00.050995 Performance: 462.337 ns/day 0.052 hours/ns 17.837 steps/s 2022-02-07 19:50:04,563 INFO [main.py:637]
{rank 0/32} MD step = 12321 step time: 00:00:00.091655 Performance: 462.483 ns/day 0.052 hours/ns 17.843 steps/s 2022-02-07 19:50:22,990 INFO [main.py:637]
{rank 0/32} MD step = 12654 step time: 00:00:00.054112 Performance: 462.637 ns/day 0.052 hours/ns 17.849 steps/s 2022-02-07 19:50:41,412 INFO [main.py:637]
{rank 0/32} MD step = 12987 step time: 00:00:00.051619 Performance: 462.786 ns/day 0.052 hours/ns 17.854 steps/s 2022-02-07 19:50:59,824 INFO [main.py:637]
{rank 0/32} MD step = 13320 step time: 00:00:00.050807 Performance: 462.935 ns/day 0.052 hours/ns 17.860 steps/s 2022-02-07 19:51:00,517 INFO [main.py:637]
{rank 0/32} MD step = 13332 step time: 00:00:00.050867 Performance: 462.921 ns/day 0.052 hours/ns 17.860 steps/s 2022-02-07 19:51:04,345 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 13332 3999.6 320.97256 261413.44 167792.74 93620.693 27755.184 46760.207 19105.302 0.00020599365 -0.022247314 1.8752289 53697.826 2022-02-07 19:51:22,025 INFO [main.py:637]
{rank 0/32} MD step = 13653 step time: 00:00:00.050860 Performance: 460.791 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 19:51:40,358 INFO [main.py:637]
{rank 0/32} MD step = 13986 step time: 00:00:00.050624 Performance: 461.025 ns/day 0.052 hours/ns 17.786 steps/s 2022-02-07 19:51:58,712 INFO [main.py:637]
{rank 0/32} MD step = 14319 step time: 00:00:00.050871 Performance: 461.236 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-07 19:52:17,125 INFO [main.py:637]
{rank 0/32} MD step = 14652 step time: 00:00:00.051030 Performance: 461.404 ns/day 0.052 hours/ns 17.801 steps/s 2022-02-07 19:52:35,466 INFO [main.py:637]
{rank 0/32} MD step = 14985 step time: 00:00:00.050887 Performance: 461.605 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-07 19:52:54,343 INFO [main.py:637]
{rank 0/32} MD step = 15318 step time: 00:00:00.050836 Performance: 461.509 ns/day 0.052 hours/ns 17.805 steps/s 2022-02-07 19:53:12,700 INFO [main.py:637]
{rank 0/32} MD step = 15651 step time: 00:00:00.091259 Performance: 461.690 ns/day 0.052 hours/ns 17.812 steps/s 2022-02-07 19:53:31,077 INFO [main.py:637]
{rank 0/32} MD step = 15984 step time: 00:00:00.050968 Performance: 461.854 ns/day 0.052 hours/ns 17.818 steps/s 2022-02-07 19:53:49,447 INFO [main.py:637]
{rank 0/32} MD step = 16317 step time: 00:00:00.050988 Performance: 462.015 ns/day 0.052 hours/ns 17.825 steps/s 2022-02-07 19:54:07,820 INFO [main.py:637]
{rank 0/32} MD step = 16650 step time: 00:00:00.051129 Performance: 462.168 ns/day 0.052 hours/ns 17.831 steps/s 2022-02-07 19:54:08,671 INFO [main.py:637]
{rank 0/32} MD step = 16665 step time: 00:00:00.051207 Performance: 462.163 ns/day 0.052 hours/ns 17.830 steps/s 2022-02-07 19:54:11,883 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 16665 4999.5 323.91979 261935.24 169333.45 92601.79 28785.35 43989.916 19826.524 0.0043945312 -0.028942108 2.3972168 66426.908 2022-02-07 19:54:29,476 INFO [main.py:637]
{rank 0/32} MD step = 16983 step time: 00:00:00.050942 Performance: 460.726 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 19:54:47,843 INFO [main.py:637]
{rank 0/32} MD step = 17316 step time: 00:00:00.051092 Performance: 460.900 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 19:55:06,239 INFO [main.py:637]
{rank 0/32} MD step = 17649 step time: 00:00:00.051159 Performance: 461.054 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 19:55:24,642 INFO [main.py:637]
{rank 0/32} MD step = 17982 step time: 00:00:00.050692 Performance: 461.199 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-07 19:55:43,072 INFO [main.py:637]
{rank 0/32} MD step = 18315 step time: 00:00:00.050889 Performance: 461.327 ns/day 0.052 hours/ns 17.798 steps/s 2022-02-07 19:56:01,485 INFO [main.py:637]
{rank 0/32} MD step = 18648 step time: 00:00:00.050935 Performance: 461.457 ns/day 0.052 hours/ns 17.803 steps/s 2022-02-07 19:56:19,918 INFO [main.py:637]
{rank 0/32} MD step = 18981 step time: 00:00:00.091116 Performance: 461.575 ns/day 0.052 hours/ns 17.808 steps/s 2022-02-07 19:56:38,298 INFO [main.py:637]
{rank 0/32} MD step = 19314 step time: 00:00:00.051111 Performance: 461.711 ns/day 0.052 hours/ns 17.813 steps/s 2022-02-07 19:56:56,667 INFO [main.py:637]
{rank 0/32} MD step = 19647 step time: 00:00:00.050866 Performance: 461.847 ns/day 0.052 hours/ns 17.818 steps/s 2022-02-07 19:57:14,970 INFO [main.py:637]
{rank 0/32} MD step = 19980 step time: 00:00:00.050871 Performance: 462.006 ns/day 0.052 hours/ns 17.824 steps/s 2022-02-07 19:57:15,979 INFO [main.py:637]
{rank 0/32} MD step = 19998 step time: 00:00:00.050772 Performance: 462.006 ns/day 0.052 hours/ns 17.824 steps/s 2022-02-07 19:57:18,915 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 19998 5999.4 323.62457 253854.49 169179.12 84675.363 29738.83 34909.594 20026.94 -0.011947632 -0.017303467 2.9270325 76861.128 2022-02-07 19:57:36,811 INFO [main.py:637]
{rank 0/32} MD step = 20313 step time: 00:00:00.050740 Performance: 460.729 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 19:57:55,156 INFO [main.py:637]
{rank 0/32} MD step = 20646 step time: 00:00:00.051212 Performance: 460.884 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 19:58:13,529 INFO [main.py:637]
{rank 0/32} MD step = 20979 step time: 00:00:00.050986 Performance: 461.022 ns/day 0.052 hours/ns 17.786 steps/s 2022-02-07 19:58:33,140 INFO [main.py:637]
{rank 0/32} MD step = 21312 step time: 00:00:00.051262 Performance: 460.681 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 19:58:51,532 INFO [main.py:637]
{rank 0/32} MD step = 21645 step time: 00:00:00.050810 Performance: 460.811 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 19:59:09,904 INFO [main.py:637]
{rank 0/32} MD step = 21978 step time: 00:00:00.050764 Performance: 460.945 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 19:59:28,279 INFO [main.py:637]
{rank 0/32} MD step = 22311 step time: 00:00:00.094384 Performance: 461.073 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 19:59:46,586 INFO [main.py:637]
{rank 0/32} MD step = 22644 step time: 00:00:00.050602 Performance: 461.223 ns/day 0.052 hours/ns 17.794 steps/s 2022-02-07 20:00:04,892 INFO [main.py:637]
{rank 0/32} MD step = 22977 step time: 00:00:00.050597 Performance: 461.369 ns/day 0.052 hours/ns 17.800 steps/s 2022-02-07 20:00:23,231 INFO [main.py:637]
{rank 0/32} MD step = 23310 step time: 00:00:00.050767 Performance: 461.499 ns/day 0.052 hours/ns 17.805 steps/s 2022-02-07 20:00:24,418 INFO [main.py:637]
{rank 0/32} MD step = 23331 step time: 00:00:00.091118 Performance: 461.496 ns/day 0.052 hours/ns 17.805 steps/s 2022-02-07 20:00:25,724 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 23331 6999.3 321.45534 251755.28 168045.13 83710.156 30774.301 32466.112 20469.743 -0.0093040466 -0.01991272 3.4439392 85596.012 2022-02-07 20:00:42,882 INFO [main.py:637]
{rank 0/32} MD step = 23643 step time: 00:00:00.051126 Performance: 461.170 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-07 20:01:01,255 INFO [main.py:637]
{rank 0/32} MD step = 23976 step time: 00:00:00.051017 Performance: 461.287 ns/day 0.052 hours/ns 17.797 steps/s 2022-02-07 20:01:19,659 INFO [main.py:637]
{rank 0/32} MD step = 24309 step time: 00:00:00.051519 Performance: 461.391 ns/day 0.052 hours/ns 17.801 steps/s 2022-02-07 20:01:38,010 INFO [main.py:637]
{rank 0/32} MD step = 24642 step time: 00:00:00.051388 Performance: 461.510 ns/day 0.052 hours/ns 17.805 steps/s 2022-02-07 20:01:56,236 INFO [main.py:637]
{rank 0/32} MD step = 24975 step time: 00:00:00.051066 Performance: 461.667 ns/day 0.052 hours/ns 17.811 steps/s 2022-02-07 20:02:15,085 INFO [main.py:637]
{rank 0/32} MD step = 25308 step time: 00:00:00.050671 Performance: 461.617 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-07 20:02:33,448 INFO [main.py:637]
{rank 0/32} MD step = 25641 step time: 00:00:00.091654 Performance: 461.724 ns/day 0.052 hours/ns 17.813 steps/s 2022-02-07 20:02:51,798 INFO [main.py:637]
{rank 0/32} MD step = 25974 step time: 00:00:00.051262 Performance: 461.833 ns/day 0.052 hours/ns 17.818 steps/s 2022-02-07 20:03:10,183 INFO [main.py:637]
{rank 0/32} MD step = 26307 step time: 00:00:00.050681 Performance: 461.929 ns/day 0.052 hours/ns 17.821 steps/s 2022-02-07 20:03:28,496 INFO [main.py:637]
{rank 0/32} MD step = 26640 step time: 00:00:00.050580 Performance: 462.044 ns/day 0.052 hours/ns 17.826 steps/s 2022-02-07 20:03:29,856 INFO [main.py:637]
{rank 0/32} MD step = 26664 step time: 00:00:00.050920 Performance: 462.039 ns/day 0.052 hours/ns 17.826 steps/s 2022-02-07 20:03:33,636 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 26664 7999.2 323.18833 249577.82 168951.07 80626.751 31361.027 28594.354 20671.369 -0.026916504 -0.015964508 3.991539 93384.914 2022-02-07 20:03:50,709 INFO [main.py:637]
{rank 0/32} MD step = 26973 step time: 00:00:00.050919 Performance: 460.968 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 20:04:09,084 INFO [main.py:637]
{rank 0/32} MD step = 27306 step time: 00:00:00.051070 Performance: 461.073 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 20:04:27,485 INFO [main.py:637]
{rank 0/32} MD step = 27639 step time: 00:00:00.051415 Performance: 461.167 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-07 20:04:45,933 INFO [main.py:637]
{rank 0/32} MD step = 27972 step time: 00:00:00.051515 Performance: 461.246 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-07 20:05:04,349 INFO [main.py:637]
{rank 0/32} MD step = 28305 step time: 00:00:00.051439 Performance: 461.332 ns/day 0.052 hours/ns 17.798 steps/s 2022-02-07 20:05:22,732 INFO [main.py:637]
{rank 0/32} MD step = 28638 step time: 00:00:00.050823 Performance: 461.426 ns/day 0.052 hours/ns 17.802 steps/s 2022-02-07 20:05:41,127 INFO [main.py:637]
{rank 0/32} MD step = 28971 step time: 00:00:00.091305 Performance: 461.514 ns/day 0.052 hours/ns 17.805 steps/s 2022-02-07 20:05:59,475 INFO [main.py:637]
{rank 0/32} MD step = 29304 step time: 00:00:00.050875 Performance: 461.613 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-07 20:06:17,843 INFO [main.py:637]
{rank 0/32} MD step = 29637 step time: 00:00:00.050920 Performance: 461.705 ns/day 0.052 hours/ns 17.813 steps/s 2022-02-07 20:06:36,185 INFO [main.py:637]
{rank 0/32} MD step = 29970 step time: 00:00:00.050682 Performance: 461.802 ns/day 0.052 hours/ns 17.816 steps/s 2022-02-07 20:06:37,685 INFO [main.py:637]
{rank 0/32} MD step = 29997 step time: 00:00:00.050852 Performance: 461.806 ns/day 0.052 hours/ns 17.817 steps/s 2022-02-07 20:06:40,246 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 29997 8999.1 322.8648 246689.09 168781.94 77907.15 31856.67 25648.425 20402.055 -0.027603149 -0.050193787 4.565506 97829.382 2022-02-07 20:06:57,660 INFO [main.py:637]
{rank 0/32} MD step = 30303 step time: 00:00:00.051042 Performance: 461.047 ns/day 0.052 hours/ns 17.787 steps/s 2022-02-07 20:07:16,022 INFO [main.py:637]
{rank 0/32} MD step = 30636 step time: 00:00:00.050805 Performance: 461.143 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-07 20:07:34,325 INFO [main.py:637]
{rank 0/32} MD step = 30969 step time: 00:00:00.050718 Performance: 461.253 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-07 20:07:52,654 INFO [main.py:637]
{rank 0/32} MD step = 31302 step time: 00:00:00.051076 Performance: 461.354 ns/day 0.052 hours/ns 17.799 steps/s 2022-02-07 20:08:10,997 INFO [main.py:637]
{rank 0/32} MD step = 31635 step time: 00:00:00.050770 Performance: 461.449 ns/day 0.052 hours/ns 17.803 steps/s 2022-02-07 20:08:30,021 INFO [main.py:637]
{rank 0/32} MD step = 31968 step time: 00:00:00.051192 Performance: 461.367 ns/day 0.052 hours/ns 17.800 steps/s 2022-02-07 20:08:48,886 INFO [main.py:637]
{rank 0/32} MD step = 32301 step time: 00:00:00.091354 Performance: 461.327 ns/day 0.052 hours/ns 17.798 steps/s 2022-02-07 20:09:07,194 INFO [main.py:637]
{rank 0/32} MD step = 32634 step time: 00:00:00.051625 Performance: 461.428 ns/day 0.052 hours/ns 17.802 steps/s 2022-02-07 20:09:25,533 INFO [main.py:637]
{rank 0/32} MD step = 32967 step time: 00:00:00.050851 Performance: 461.519 ns/day 0.052 hours/ns 17.806 steps/s 2022-02-07 20:09:43,857 INFO [main.py:637]
{rank 0/32} MD step = 33300 step time: 00:00:00.050648 Performance: 461.613 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-07 20:09:45,534 INFO [main.py:637]
{rank 0/32} MD step = 33330 step time: 00:00:00.051278 Performance: 461.614 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-07 20:09:49,437 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 33330 9999 323.53541 246108.44 169132.51 76975.93 32360.854 23580.825 21034.251 -0.028907776 -0.072372437 5.127285 102792.21 2022-02-07 20:10:06,404 INFO [main.py:637]
{rank 0/32} MD step = 33633 step time: 00:00:00.051182 Performance: 460.674 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 20:10:24,813 INFO [main.py:637]
{rank 0/32} MD step = 33966 step time: 00:00:00.051093 Performance: 460.753 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 20:10:43,201 INFO [main.py:637]
{rank 0/32} MD step = 34299 step time: 00:00:00.051062 Performance: 460.835 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 20:11:01,603 INFO [main.py:637]
{rank 0/32} MD step = 34632 step time: 00:00:00.051344 Performance: 460.913 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 20:11:19,975 INFO [main.py:637]
{rank 0/32} MD step = 34965 step time: 00:00:00.050917 Performance: 460.996 ns/day 0.052 hours/ns 17.785 steps/s 2022-02-07 20:11:38,878 INFO [main.py:637]
{rank 0/32} MD step = 35298 step time: 00:00:00.050873 Performance: 460.954 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 20:11:57,329 INFO [main.py:637]
{rank 0/32} MD step = 35631 step time: 00:00:00.091370 Performance: 461.017 ns/day 0.052 hours/ns 17.786 steps/s 2022-02-07 20:12:15,720 INFO [main.py:637]
{rank 0/32} MD step = 35964 step time: 00:00:00.051100 Performance: 461.093 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 20:12:34,084 INFO [main.py:637]
{rank 0/32} MD step = 36297 step time: 00:00:00.050859 Performance: 461.173 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-07 20:12:52,470 INFO [main.py:637]
{rank 0/32} MD step = 36630 step time: 00:00:00.050808 Performance: 461.247 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-07 20:12:54,319 INFO [main.py:637]
{rank 0/32} MD step = 36663 step time: 00:00:00.051008 Performance: 461.248 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-07 20:12:54,959 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 36663 10998.9 322.5437 244189.95 168614.08 75575.873 33243.844 22159.721 20172.309 -0.017097473 -0.08480072 5.6455994 106382.5 2022-02-07 20:13:11,481 INFO [main.py:637]
{rank 0/32} MD step = 36963 step time: 00:00:00.051107 Performance: 461.181 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-07 20:13:29,870 INFO [main.py:637]
{rank 0/32} MD step = 37296 step time: 00:00:00.050912 Performance: 461.253 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-07 20:13:48,256 INFO [main.py:637]
{rank 0/32} MD step = 37629 step time: 00:00:00.050881 Performance: 461.324 ns/day 0.052 hours/ns 17.798 steps/s 2022-02-07 20:14:06,714 INFO [main.py:637]
{rank 0/32} MD step = 37962 step time: 00:00:00.051398 Performance: 461.379 ns/day 0.052 hours/ns 17.800 steps/s 2022-02-07 20:14:25,051 INFO [main.py:637]
{rank 0/32} MD step = 38295 step time: 00:00:00.050875 Performance: 461.458 ns/day 0.052 hours/ns 17.803 steps/s 2022-02-07 20:14:43,411 INFO [main.py:637]
{rank 0/32} MD step = 38628 step time: 00:00:00.051183 Performance: 461.531 ns/day 0.052 hours/ns 17.806 steps/s 2022-02-07 20:15:01,796 INFO [main.py:637]
{rank 0/32} MD step = 38961 step time: 00:00:00.091234 Performance: 461.598 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-07 20:15:20,156 INFO [main.py:637]
{rank 0/32} MD step = 39294 step time: 00:00:00.050543 Performance: 461.669 ns/day 0.052 hours/ns 17.811 steps/s 2022-02-07 20:15:38,488 INFO [main.py:637]
{rank 0/32} MD step = 39627 step time: 00:00:00.051108 Performance: 461.745 ns/day 0.052 hours/ns 17.814 steps/s 2022-02-07 20:15:56,832 INFO [main.py:637]
{rank 0/32} MD step = 39960 step time: 00:00:00.050747 Performance: 461.816 ns/day 0.052 hours/ns 17.817 steps/s 2022-02-07 20:15:58,827 INFO [main.py:637]
{rank 0/32} MD step = 39996 step time: 00:00:00.050981 Performance: 461.822 ns/day 0.052 hours/ns 17.817 steps/s 2022-02-07 20:16:00,359 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 39996 11998.8 323.29838 242117.68 169008.6 73109.08 33212.422 19899.232 19997.426 -0.020599365 -0.057746887 6.2107773 108452.41 2022-02-07 20:16:17,424 INFO [main.py:637]
{rank 0/32} MD step = 40293 step time: 00:00:00.050699 Performance: 461.428 ns/day 0.052 hours/ns 17.802 steps/s 2022-02-07 20:16:35,769 INFO [main.py:637]
{rank 0/32} MD step = 40626 step time: 00:00:00.050870 Performance: 461.501 ns/day 0.052 hours/ns 17.805 steps/s 2022-02-07 20:16:54,001 INFO [main.py:637]
{rank 0/32} MD step = 40959 step time: 00:00:00.050830 Performance: 461.596 ns/day 0.052 hours/ns 17.808 steps/s 2022-02-07 20:17:12,340 INFO [main.py:637]
{rank 0/32} MD step = 41292 step time: 00:00:00.050957 Performance: 461.667 ns/day 0.052 hours/ns 17.811 steps/s 2022-02-07 20:17:30,641 INFO [main.py:637]
{rank 0/32} MD step = 41625 step time: 00:00:00.050660 Performance: 461.745 ns/day 0.052 hours/ns 17.814 steps/s 2022-02-07 20:17:48,985 INFO [main.py:637]
{rank 0/32} MD step = 41958 step time: 00:00:00.051062 Performance: 461.814 ns/day 0.052 hours/ns 17.817 steps/s 2022-02-07 20:18:07,399 INFO [main.py:637]
{rank 0/32} MD step = 42291 step time: 00:00:00.091740 Performance: 461.868 ns/day 0.052 hours/ns 17.819 steps/s 2022-02-07 20:18:25,948 INFO [main.py:637]
{rank 0/32} MD step = 42624 step time: 00:00:00.050399 Performance: 461.895 ns/day 0.052 hours/ns 17.820 steps/s 2022-02-07 20:18:44,910 INFO [main.py:637]
{rank 0/32} MD step = 42957 step time: 00:00:00.050924 Performance: 461.842 ns/day 0.052 hours/ns 17.818 steps/s 2022-02-07 20:19:03,402 INFO [main.py:637]
{rank 0/32} MD step = 43290 step time: 00:00:00.050900 Performance: 461.879 ns/day 0.052 hours/ns 17.819 steps/s 2022-02-07 20:19:05,589 INFO [main.py:637]
{rank 0/32} MD step = 43329 step time: 00:00:00.051296 Performance: 461.880 ns/day 0.052 hours/ns 17.819 steps/s 2022-02-07 20:19:08,726 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 43329 12998.7 321.47153 240504.7 168053.59 72451.115 33444.75 19007.54 19998.825 -0.03213501 -0.045799255 6.7414856 109744.43 2022-02-07 20:19:25,130 INFO [main.py:637]
{rank 0/32} MD step = 43623 step time: 00:00:00.050646 Performance: 461.306 ns/day 0.052 hours/ns 17.797 steps/s 2022-02-07 20:19:43,473 INFO [main.py:637]
{rank 0/32} MD step = 43956 step time: 00:00:00.050693 Performance: 461.375 ns/day 0.052 hours/ns 17.800 steps/s 2022-02-07 20:20:01,795 INFO [main.py:637]
{rank 0/32} MD step = 44289 step time: 00:00:00.050823 Performance: 461.447 ns/day 0.052 hours/ns 17.803 steps/s 2022-02-07 20:20:20,219 INFO [main.py:637]
{rank 0/32} MD step = 44622 step time: 00:00:00.050671 Performance: 461.498 ns/day 0.052 hours/ns 17.805 steps/s 2022-02-07 20:20:38,614 INFO [main.py:637]
{rank 0/32} MD step = 44955 step time: 00:00:00.050504 Performance: 461.555 ns/day 0.052 hours/ns 17.807 steps/s 2022-02-07 20:20:57,559 INFO [main.py:637]
{rank 0/32} MD step = 45288 step time: 00:00:00.050819 Performance: 461.510 ns/day 0.052 hours/ns 17.805 steps/s 2022-02-07 20:21:15,976 INFO [main.py:637]
{rank 0/32} MD step = 45621 step time: 00:00:00.090866 Performance: 461.562 ns/day 0.052 hours/ns 17.807 steps/s 2022-02-07 20:21:34,280 INFO [main.py:637]
{rank 0/32} MD step = 45954 step time: 00:00:00.051021 Performance: 461.633 ns/day 0.052 hours/ns 17.810 steps/s 2022-02-07 20:21:52,676 INFO [main.py:637]
{rank 0/32} MD step = 46287 step time: 00:00:00.050981 Performance: 461.686 ns/day 0.052 hours/ns 17.812 steps/s 2022-02-07 20:22:11,109 INFO [main.py:637]
{rank 0/32} MD step = 46620 step time: 00:00:00.050674 Performance: 461.732 ns/day 0.052 hours/ns 17.814 steps/s 2022-02-07 20:22:13,449 INFO [main.py:637]
{rank 0/32} MD step = 46662 step time: 00:00:00.050867 Performance: 461.736 ns/day 0.052 hours/ns 17.814 steps/s 2022-02-07 20:22:19,296 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 46662 13998.6 323.25446 240763.34 168985.64 71777.7 34181.961 17987.824 19607.915 -0.048339844 -0.063360214 7.3075562 110759.56 2022-02-07 20:22:35,424 INFO [main.py:637]
{rank 0/32} MD step = 46953 step time: 00:00:00.051088 Performance: 460.750 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 20:22:53,879 INFO [main.py:637]
{rank 0/32} MD step = 47286 step time: 00:00:00.051444 Performance: 460.798 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 20:23:12,389 INFO [main.py:637]
{rank 0/32} MD step = 47619 step time: 00:00:00.051685 Performance: 460.836 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 20:23:30,911 INFO [main.py:637]
{rank 0/32} MD step = 47952 step time: 00:00:00.051113 Performance: 460.872 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 20:23:49,460 INFO [main.py:637]
{rank 0/32} MD step = 48285 step time: 00:00:00.051043 Performance: 460.902 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 20:24:07,994 INFO [main.py:637]
{rank 0/32} MD step = 48618 step time: 00:00:00.051575 Performance: 460.934 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 20:24:26,569 INFO [main.py:637]
{rank 0/32} MD step = 48951 step time: 00:00:00.091646 Performance: 460.960 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 20:24:45,094 INFO [main.py:637]
{rank 0/32} MD step = 49284 step time: 00:00:00.051440 Performance: 460.993 ns/day 0.052 hours/ns 17.785 steps/s 2022-02-07 20:25:03,619 INFO [main.py:637]
{rank 0/32} MD step = 49617 step time: 00:00:00.050944 Performance: 461.026 ns/day 0.052 hours/ns 17.786 steps/s 2022-02-07 20:25:22,096 INFO [main.py:637]
{rank 0/32} MD step = 49950 step time: 00:00:00.050649 Performance: 461.066 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 20:25:24,629 INFO [main.py:637]
{rank 0/32} MD step = 49995 step time: 00:00:00.051010 Performance: 461.065 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 20:25:26,881 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 49995 14998.5 326.62388 241165.77 170747.05 70418.716 33849.047 17207.051 19362.618 -0.040855408 -0.095993042 7.875 111473.46 2022-02-07 20:25:43,524 INFO [main.py:637]
{rank 0/32} MD step = 50283 step time: 00:00:00.051639 Performance: 460.625 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 20:26:02,095 INFO [main.py:637]
{rank 0/32} MD step = 50616 step time: 00:00:00.051103 Performance: 460.652 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 20:26:20,644 INFO [main.py:637]
{rank 0/32} MD step = 50949 step time: 00:00:00.051012 Performance: 460.682 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 20:26:39,271 INFO [main.py:637]
{rank 0/32} MD step = 51282 step time: 00:00:00.055306 Performance: 460.700 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 20:26:57,937 INFO [main.py:637]
{rank 0/32} MD step = 51615 step time: 00:00:00.051403 Performance: 460.710 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 20:27:16,531 INFO [main.py:637]
{rank 0/32} MD step = 51948 step time: 00:00:00.050988 Performance: 460.733 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 20:27:35,141 INFO [main.py:637]
{rank 0/32} MD step = 52281 step time: 00:00:00.098037 Performance: 460.752 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 20:27:53,733 INFO [main.py:637]
{rank 0/32} MD step = 52614 step time: 00:00:00.051203 Performance: 460.774 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 20:28:12,335 INFO [main.py:637]
{rank 0/32} MD step = 52947 step time: 00:00:00.051395 Performance: 460.794 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 20:28:31,392 INFO [main.py:637]
{rank 0/32} MD step = 53280 step time: 00:00:00.051121 Performance: 460.744 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 20:28:34,279 INFO [main.py:637]
{rank 0/32} MD step = 53328 step time: 00:00:00.051073 Performance: 460.716 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 20:28:36,219 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 53328 15998.4 323.47861 238782.4 169102.82 69679.584 34087.324 16613.587 18978.673 -0.043258667 -0.11068726 8.4373627 112073.94 2022-02-07 20:28:52,253 INFO [main.py:637]
{rank 0/32} MD step = 53613 step time: 00:00:00.050908 Performance: 460.426 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 20:29:10,695 INFO [main.py:637]
{rank 0/32} MD step = 53946 step time: 00:00:00.050548 Performance: 460.466 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 20:29:29,117 INFO [main.py:637]
{rank 0/32} MD step = 54279 step time: 00:00:00.050922 Performance: 460.514 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 20:29:47,604 INFO [main.py:637]
{rank 0/32} MD step = 54612 step time: 00:00:00.050961 Performance: 460.553 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 20:30:06,051 INFO [main.py:637]
{rank 0/32} MD step = 54945 step time: 00:00:00.051001 Performance: 460.597 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 20:30:25,087 INFO [main.py:637]
{rank 0/32} MD step = 55278 step time: 00:00:00.050543 Performance: 460.553 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 20:30:43,597 INFO [main.py:637]
{rank 0/32} MD step = 55611 step time: 00:00:00.091810 Performance: 460.587 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 20:31:02,047 INFO [main.py:637]
{rank 0/32} MD step = 55944 step time: 00:00:00.050626 Performance: 460.629 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 20:31:20,475 INFO [main.py:637]
{rank 0/32} MD step = 56277 step time: 00:00:00.053180 Performance: 460.674 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 20:31:38,891 INFO [main.py:637]
{rank 0/32} MD step = 56610 step time: 00:00:00.050806 Performance: 460.721 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 20:31:41,736 INFO [main.py:637]
{rank 0/32} MD step = 56661 step time: 00:00:00.091742 Performance: 460.724 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 20:31:44,607 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 56661 16998.3 324.01163 239774.98 169381.46 70393.52 34072.031 16991.244 19330.245 -0.027122498 -0.13739777 8.9855804 112425.06 2022-02-07 20:32:00,140 INFO [main.py:637]
{rank 0/32} MD step = 56943 step time: 00:00:00.051043 Performance: 460.359 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 20:32:18,576 INFO [main.py:637]
{rank 0/32} MD step = 57276 step time: 00:00:00.050581 Performance: 460.404 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 20:32:36,995 INFO [main.py:637]
{rank 0/32} MD step = 57609 step time: 00:00:00.050910 Performance: 460.451 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 20:32:55,444 INFO [main.py:637]
{rank 0/32} MD step = 57942 step time: 00:00:00.050837 Performance: 460.492 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 20:33:13,809 INFO [main.py:637]
{rank 0/32} MD step = 58275 step time: 00:00:00.050934 Performance: 460.546 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 20:33:32,175 INFO [main.py:637]
{rank 0/32} MD step = 58608 step time: 00:00:00.050853 Performance: 460.598 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 20:33:50,609 INFO [main.py:637]
{rank 0/32} MD step = 58941 step time: 00:00:00.094371 Performance: 460.640 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 20:34:08,949 INFO [main.py:637]
{rank 0/32} MD step = 59274 step time: 00:00:00.050598 Performance: 460.695 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 20:34:27,338 INFO [main.py:637]
{rank 0/32} MD step = 59607 step time: 00:00:00.050879 Performance: 460.743 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 20:34:45,723 INFO [main.py:637]
{rank 0/32} MD step = 59940 step time: 00:00:00.050626 Performance: 460.791 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 20:34:48,731 INFO [main.py:637]
{rank 0/32} MD step = 59994 step time: 00:00:00.050708 Performance: 460.795 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 20:34:51,443 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 59994 17998.2 324.21586 238790.07 169488.23 69301.839 33855.387 16671.266 18775.186 -0.0540905 -0.10588074 9.5859833 112714.93 2022-02-07 20:35:07,516 INFO [main.py:637]
{rank 0/32} MD step = 60273 step time: 00:00:00.051943 Performance: 460.375 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 20:35:25,844 INFO [main.py:637]
{rank 0/32} MD step = 60606 step time: 00:00:00.050651 Performance: 460.432 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 20:35:44,146 INFO [main.py:637]
{rank 0/32} MD step = 60939 step time: 00:00:00.050802 Performance: 460.491 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 20:36:02,499 INFO [main.py:637]
{rank 0/32} MD step = 61272 step time: 00:00:00.050732 Performance: 460.543 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 20:36:20,836 INFO [main.py:637]
{rank 0/32} MD step = 61605 step time: 00:00:00.050843 Performance: 460.597 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 20:36:39,163 INFO [main.py:637]
{rank 0/32} MD step = 61938 step time: 00:00:00.050884 Performance: 460.652 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 20:36:57,558 INFO [main.py:637]
{rank 0/32} MD step = 62271 step time: 00:00:00.092220 Performance: 460.697 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 20:37:15,896 INFO [main.py:637]
{rank 0/32} MD step = 62604 step time: 00:00:00.051290 Performance: 460.749 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 20:37:34,211 INFO [main.py:637]
{rank 0/32} MD step = 62937 step time: 00:00:00.050444 Performance: 460.803 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 20:37:52,530 INFO [main.py:637]
{rank 0/32} MD step = 63270 step time: 00:00:00.050598 Performance: 460.857 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 20:37:55,698 INFO [main.py:637]
{rank 0/32} MD step = 63327 step time: 00:00:00.050497 Performance: 460.862 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 20:37:56,234 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 63327 18998.1 322.77219 238851.44 168733.52 70117.918 34328.797 16681.34 19107.781 -0.067909241 -0.11769104 10.180206 113329.82 2022-02-07 20:38:11,558 INFO [main.py:637]
{rank 0/32} MD step = 63603 step time: 00:00:00.050815 Performance: 460.818 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 20:38:30,951 INFO [main.py:637]
{rank 0/32} MD step = 63936 step time: 00:00:00.051266 Performance: 460.733 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 20:38:50,192 INFO [main.py:637]
{rank 0/32} MD step = 64269 step time: 00:00:00.051399 Performance: 460.670 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 20:39:08,815 INFO [main.py:637]
{rank 0/32} MD step = 64602 step time: 00:00:00.051527 Performance: 460.683 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 20:39:27,295 INFO [main.py:637]
{rank 0/32} MD step = 64935 step time: 00:00:00.050937 Performance: 460.715 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 20:39:46,337 INFO [main.py:637]
{rank 0/32} MD step = 65268 step time: 00:00:00.050838 Performance: 460.677 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 20:40:04,874 INFO [main.py:637]
{rank 0/32} MD step = 65601 step time: 00:00:00.092074 Performance: 460.702 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 20:40:23,409 INFO [main.py:637]
{rank 0/32} MD step = 65934 step time: 00:00:00.051135 Performance: 460.726 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 20:40:41,910 INFO [main.py:637]
{rank 0/32} MD step = 66267 step time: 00:00:00.051090 Performance: 460.755 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 20:41:00,390 INFO [main.py:637]
{rank 0/32} MD step = 66600 step time: 00:00:00.051318 Performance: 460.786 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 20:41:03,722 INFO [main.py:637]
{rank 0/32} MD step = 66660 step time: 00:00:00.058721 Performance: 460.792 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 20:41:06,301 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 66660 19998 323.2892 238854.87 169003.8 69851.073 34083.594 16974.658 18792.821 -0.052940369 -0.10835266 10.756062 113543.75 2022-02-07 20:41:21,507 INFO [main.py:637]
{rank 0/32} MD step = 66933 step time: 00:00:00.050755 Performance: 460.495 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 20:41:39,957 INFO [main.py:637]
{rank 0/32} MD step = 67266 step time: 00:00:00.050956 Performance: 460.530 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 20:41:58,422 INFO [main.py:637]
{rank 0/32} MD step = 67599 step time: 00:00:00.050834 Performance: 460.564 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 20:42:16,926 INFO [main.py:637]
{rank 0/32} MD step = 67932 step time: 00:00:00.051376 Performance: 460.593 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 20:42:35,399 INFO [main.py:637]
{rank 0/32} MD step = 68265 step time: 00:00:00.051498 Performance: 460.624 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 20:42:53,864 INFO [main.py:637]
{rank 0/32} MD step = 68598 step time: 00:00:00.050799 Performance: 460.657 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 20:43:12,352 INFO [main.py:637]
{rank 0/32} MD step = 68931 step time: 00:00:00.091150 Performance: 460.687 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 20:43:30,823 INFO [main.py:637]
{rank 0/32} MD step = 69264 step time: 00:00:00.051888 Performance: 460.718 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 20:43:49,332 INFO [main.py:637]
{rank 0/32} MD step = 69597 step time: 00:00:00.051279 Performance: 460.744 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 20:44:07,861 INFO [main.py:637]
{rank 0/32} MD step = 69930 step time: 00:00:00.050993 Performance: 460.769 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 20:44:11,385 INFO [main.py:637]
{rank 0/32} MD step = 69993 step time: 00:00:00.051286 Performance: 460.771 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 20:44:13,754 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 69993 20997.9 322.31303 237583.79 168493.5 69090.3 33819.605 16501.402 18769.292 -0.061798096 -0.13046265 11.326836 114018.7 2022-02-07 20:44:29,236 INFO [main.py:637]
{rank 0/32} MD step = 70263 step time: 00:00:00.051113 Performance: 460.461 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 20:44:47,665 INFO [main.py:637]
{rank 0/32} MD step = 70596 step time: 00:00:00.051230 Performance: 460.497 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 20:45:06,091 INFO [main.py:637]
{rank 0/32} MD step = 70929 step time: 00:00:00.050928 Performance: 460.534 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 20:45:24,584 INFO [main.py:637]
{rank 0/32} MD step = 71262 step time: 00:00:00.051236 Performance: 460.563 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 20:45:43,034 INFO [main.py:637]
{rank 0/32} MD step = 71595 step time: 00:00:00.050907 Performance: 460.596 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 20:46:01,496 INFO [main.py:637]
{rank 0/32} MD step = 71928 step time: 00:00:00.051156 Performance: 460.627 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 20:46:19,979 INFO [main.py:637]
{rank 0/32} MD step = 72261 step time: 00:00:00.091434 Performance: 460.656 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 20:46:38,412 INFO [main.py:637]
{rank 0/32} MD step = 72594 step time: 00:00:00.051289 Performance: 460.691 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 20:46:56,796 INFO [main.py:637]
{rank 0/32} MD step = 72927 step time: 00:00:00.050758 Performance: 460.730 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 20:47:15,186 INFO [main.py:637]
{rank 0/32} MD step = 73260 step time: 00:00:00.050937 Performance: 460.769 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 20:47:18,858 INFO [main.py:637]
{rank 0/32} MD step = 73326 step time: 00:00:00.050639 Performance: 460.773 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 20:47:21,833 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 73326 21997.8 321.22576 237449.31 167925.11 69524.203 33958.711 16828.961 18736.531 -0.073883057 -0.1580658 11.913677 114435.66 2022-02-07 20:47:36,610 INFO [main.py:637]
{rank 0/32} MD step = 73593 step time: 00:00:00.051086 Performance: 460.469 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 20:47:55,016 INFO [main.py:637]
{rank 0/32} MD step = 73926 step time: 00:00:00.052866 Performance: 460.507 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 20:48:13,435 INFO [main.py:637]
{rank 0/32} MD step = 74259 step time: 00:00:00.050955 Performance: 460.542 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 20:48:32,451 INFO [main.py:637]
{rank 0/32} MD step = 74592 step time: 00:00:00.050782 Performance: 460.512 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 20:48:51,064 INFO [main.py:637]
{rank 0/32} MD step = 74925 step time: 00:00:00.050715 Performance: 460.526 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 20:49:10,080 INFO [main.py:637]
{rank 0/32} MD step = 75258 step time: 00:00:00.053306 Performance: 460.497 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 20:49:28,625 INFO [main.py:637]
{rank 0/32} MD step = 75591 step time: 00:00:00.091378 Performance: 460.518 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 20:49:47,044 INFO [main.py:637]
{rank 0/32} MD step = 75924 step time: 00:00:00.054904 Performance: 460.553 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 20:50:05,469 INFO [main.py:637]
{rank 0/32} MD step = 76257 step time: 00:00:00.050904 Performance: 460.587 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 20:50:23,875 INFO [main.py:637]
{rank 0/32} MD step = 76590 step time: 00:00:00.051034 Performance: 460.623 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 20:50:27,715 INFO [main.py:637]
{rank 0/32} MD step = 76659 step time: 00:00:00.050660 Performance: 460.627 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 20:50:29,127 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 76659 22997.7 321.57901 236984.73 168109.77 68874.96 33737.703 16451.367 18685.89 -0.085418701 -0.1675415 12.455475 114804.76 2022-02-07 20:50:43,783 INFO [main.py:637]
{rank 0/32} MD step = 76923 step time: 00:00:00.050933 Performance: 460.498 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 20:51:02,334 INFO [main.py:637]
{rank 0/32} MD step = 77256 step time: 00:00:00.051368 Performance: 460.519 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 20:51:20,857 INFO [main.py:637]
{rank 0/32} MD step = 77589 step time: 00:00:00.051343 Performance: 460.542 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 20:51:39,359 INFO [main.py:637]
{rank 0/32} MD step = 77922 step time: 00:00:00.051095 Performance: 460.567 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 20:51:57,788 INFO [main.py:637]
{rank 0/32} MD step = 78255 step time: 00:00:00.050997 Performance: 460.600 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 20:52:16,215 INFO [main.py:637]
{rank 0/32} MD step = 78588 step time: 00:00:00.051215 Performance: 460.632 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 20:52:34,664 INFO [main.py:637]
{rank 0/32} MD step = 78921 step time: 00:00:00.091558 Performance: 460.662 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 20:52:53,098 INFO [main.py:637]
{rank 0/32} MD step = 79254 step time: 00:00:00.051457 Performance: 460.693 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 20:53:11,524 INFO [main.py:637]
{rank 0/32} MD step = 79587 step time: 00:00:00.051174 Performance: 460.725 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 20:53:29,972 INFO [main.py:637]
{rank 0/32} MD step = 79920 step time: 00:00:00.050969 Performance: 460.755 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 20:53:33,986 INFO [main.py:637]
{rank 0/32} MD step = 79992 step time: 00:00:00.051075 Performance: 460.758 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 20:53:36,848 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 79992 23997.6 323.78324 239075.94 169262.07 69813.876 34094.711 16836.776 18882.389 -0.075942993 -0.15703583 13.064117 115378.79 2022-02-07 20:53:51,935 INFO [main.py:637]
{rank 0/32} MD step = 80253 step time: 00:00:00.051122 Performance: 460.425 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 20:54:10,451 INFO [main.py:637]
{rank 0/32} MD step = 80586 step time: 00:00:00.053417 Performance: 460.449 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 20:54:28,967 INFO [main.py:637]
{rank 0/32} MD step = 80919 step time: 00:00:00.051096 Performance: 460.472 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 20:54:47,511 INFO [main.py:637]
{rank 0/32} MD step = 81252 step time: 00:00:00.051512 Performance: 460.492 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 20:55:06,021 INFO [main.py:637]
{rank 0/32} MD step = 81585 step time: 00:00:00.051182 Performance: 460.516 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 20:55:24,459 INFO [main.py:637]
{rank 0/32} MD step = 81918 step time: 00:00:00.051329 Performance: 460.546 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 20:55:42,942 INFO [main.py:637]
{rank 0/32} MD step = 82251 step time: 00:00:00.091498 Performance: 460.572 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 20:56:01,347 INFO [main.py:637]
{rank 0/32} MD step = 82584 step time: 00:00:00.050944 Performance: 460.605 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 20:56:19,733 INFO [main.py:637]
{rank 0/32} MD step = 82917 step time: 00:00:00.051080 Performance: 460.640 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 20:56:38,132 INFO [main.py:637]
{rank 0/32} MD step = 83250 step time: 00:00:00.050884 Performance: 460.673 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 20:56:42,310 INFO [main.py:637]
{rank 0/32} MD step = 83325 step time: 00:00:00.050822 Performance: 460.677 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 20:56:45,117 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 83325 24997.5 322.82472 237704.02 168760.99 68943.035 33775.418 16572.959 18594.658 -0.040786743 -0.11405182 13.663834 115670.5 2022-02-07 20:56:59,378 INFO [main.py:637]
{rank 0/32} MD step = 83583 step time: 00:00:00.050962 Performance: 460.427 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 20:57:17,767 INFO [main.py:637]
{rank 0/32} MD step = 83916 step time: 00:00:00.051038 Performance: 460.462 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 20:57:36,155 INFO [main.py:637]
{rank 0/32} MD step = 84249 step time: 00:00:00.050630 Performance: 460.497 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 20:57:54,536 INFO [main.py:637]
{rank 0/32} MD step = 84582 step time: 00:00:00.051321 Performance: 460.532 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 20:58:12,936 INFO [main.py:637]
{rank 0/32} MD step = 84915 step time: 00:00:00.050751 Performance: 460.565 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 20:58:32,877 INFO [main.py:637]
{rank 0/32} MD step = 85248 step time: 00:00:00.050645 Performance: 460.450 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 20:58:51,661 INFO [main.py:637]
{rank 0/32} MD step = 85581 step time: 00:00:00.091360 Performance: 460.446 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 20:59:09,977 INFO [main.py:637]
{rank 0/32} MD step = 85914 step time: 00:00:00.054448 Performance: 460.487 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 20:59:28,455 INFO [main.py:637]
{rank 0/32} MD step = 86247 step time: 00:00:00.051091 Performance: 460.512 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 20:59:46,823 INFO [main.py:637]
{rank 0/32} MD step = 86580 step time: 00:00:00.050773 Performance: 460.548 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 20:59:51,117 INFO [main.py:637]
{rank 0/32} MD step = 86658 step time: 00:00:00.050768 Performance: 460.557 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 20:59:53,876 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 86658 25997.4 321.42852 237082.72 168031.1 69051.616 33998.324 16522.304 18530.987 -0.031997681 -0.12304688 14.264923 116167.16 2022-02-07 21:00:08,056 INFO [main.py:637]
{rank 0/32} MD step = 86913 step time: 00:00:00.051051 Performance: 460.313 ns/day 0.052 hours/ns 17.759 steps/s 2022-02-07 21:00:26,471 INFO [main.py:637]
{rank 0/32} MD step = 87246 step time: 00:00:00.051737 Performance: 460.345 ns/day 0.052 hours/ns 17.760 steps/s 2022-02-07 21:00:44,888 INFO [main.py:637]
{rank 0/32} MD step = 87579 step time: 00:00:00.051064 Performance: 460.376 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 21:01:03,350 INFO [main.py:637]
{rank 0/32} MD step = 87912 step time: 00:00:00.051010 Performance: 460.402 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 21:01:21,756 INFO [main.py:637]
{rank 0/32} MD step = 88245 step time: 00:00:00.051080 Performance: 460.434 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 21:01:40,121 INFO [main.py:637]
{rank 0/32} MD step = 88578 step time: 00:00:00.051349 Performance: 460.469 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 21:01:58,532 INFO [main.py:637]
{rank 0/32} MD step = 88911 step time: 00:00:00.091648 Performance: 460.500 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 21:02:16,903 INFO [main.py:637]
{rank 0/32} MD step = 89244 step time: 00:00:00.050768 Performance: 460.534 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 21:02:35,211 INFO [main.py:637]
{rank 0/32} MD step = 89577 step time: 00:00:00.052069 Performance: 460.574 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 21:02:53,553 INFO [main.py:637]
{rank 0/32} MD step = 89910 step time: 00:00:00.051378 Performance: 460.610 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 21:02:58,058 INFO [main.py:637]
{rank 0/32} MD step = 89991 step time: 00:00:00.091361 Performance: 460.615 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:02:59,681 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 89991 26997.3 324.23678 238425.8 169499.16 68926.637 33900.133 16377.376 18649.129 -0.060150146 -0.15531921 14.862305 116719.15 2022-02-07 21:03:14,173 INFO [main.py:637]
{rank 0/32} MD step = 90243 step time: 00:00:00.051115 Performance: 460.439 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 21:03:32,558 INFO [main.py:637]
{rank 0/32} MD step = 90576 step time: 00:00:00.050677 Performance: 460.472 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 21:03:50,906 INFO [main.py:637]
{rank 0/32} MD step = 90909 step time: 00:00:00.050664 Performance: 460.508 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 21:04:09,225 INFO [main.py:637]
{rank 0/32} MD step = 91242 step time: 00:00:00.050499 Performance: 460.546 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 21:04:27,533 INFO [main.py:637]
{rank 0/32} MD step = 91575 step time: 00:00:00.050630 Performance: 460.585 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 21:04:45,852 INFO [main.py:637]
{rank 0/32} MD step = 91908 step time: 00:00:00.050722 Performance: 460.622 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:05:04,249 INFO [main.py:637]
{rank 0/32} MD step = 92241 step time: 00:00:00.091304 Performance: 460.652 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:05:22,637 INFO [main.py:637]
{rank 0/32} MD step = 92574 step time: 00:00:00.051235 Performance: 460.683 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 21:05:41,034 INFO [main.py:637]
{rank 0/32} MD step = 92907 step time: 00:00:00.051173 Performance: 460.713 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:05:59,403 INFO [main.py:637]
{rank 0/32} MD step = 93240 step time: 00:00:00.051213 Performance: 460.745 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:06:04,038 INFO [main.py:637]
{rank 0/32} MD step = 93324 step time: 00:00:00.050998 Performance: 460.753 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:06:06,109 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 93324 27997.2 325.19245 239502.88 169998.75 69504.129 34155.176 16629.614 18719.339 -0.056167603 -0.1363678 15.470261 117077.52 2022-02-07 21:06:19,844 INFO [main.py:637]
{rank 0/32} MD step = 93573 step time: 00:00:00.051251 Performance: 460.596 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 21:06:38,223 INFO [main.py:637]
{rank 0/32} MD step = 93906 step time: 00:00:00.051109 Performance: 460.627 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:06:56,608 INFO [main.py:637]
{rank 0/32} MD step = 94239 step time: 00:00:00.050957 Performance: 460.658 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:07:15,002 INFO [main.py:637]
{rank 0/32} MD step = 94572 step time: 00:00:00.050922 Performance: 460.688 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 21:07:33,347 INFO [main.py:637]
{rank 0/32} MD step = 94905 step time: 00:00:00.050691 Performance: 460.721 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:07:52,283 INFO [main.py:637]
{rank 0/32} MD step = 95238 step time: 00:00:00.051045 Performance: 460.704 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:08:10,667 INFO [main.py:637]
{rank 0/32} MD step = 95571 step time: 00:00:00.091143 Performance: 460.734 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:08:29,450 INFO [main.py:637]
{rank 0/32} MD step = 95904 step time: 00:00:00.051412 Performance: 460.730 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:08:48,471 INFO [main.py:637]
{rank 0/32} MD step = 96237 step time: 00:00:00.050871 Performance: 460.706 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:09:06,952 INFO [main.py:637]
{rank 0/32} MD step = 96570 step time: 00:00:00.050930 Performance: 460.727 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:09:11,821 INFO [main.py:637]
{rank 0/32} MD step = 96657 step time: 00:00:00.051346 Performance: 460.729 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:09:13,801 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 96657 28997.1 324.58121 238891.67 169679.22 69212.453 34029.98 16664.516 18517.956 -0.052459717 -0.10972595 16.098061 117535.07 2022-02-07 21:09:27,423 INFO [main.py:637]
{rank 0/32} MD step = 96903 step time: 00:00:00.050767 Performance: 460.580 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 21:09:45,757 INFO [main.py:637]
{rank 0/32} MD step = 97236 step time: 00:00:00.051417 Performance: 460.615 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:10:04,110 INFO [main.py:637]
{rank 0/32} MD step = 97569 step time: 00:00:00.051091 Performance: 460.647 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:10:22,539 INFO [main.py:637]
{rank 0/32} MD step = 97902 step time: 00:00:00.051008 Performance: 460.673 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 21:10:40,927 INFO [main.py:637]
{rank 0/32} MD step = 98235 step time: 00:00:00.051328 Performance: 460.702 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:10:59,271 INFO [main.py:637]
{rank 0/32} MD step = 98568 step time: 00:00:00.050759 Performance: 460.734 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:11:17,627 INFO [main.py:637]
{rank 0/32} MD step = 98901 step time: 00:00:00.090947 Performance: 460.766 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:11:35,966 INFO [main.py:637]
{rank 0/32} MD step = 99234 step time: 00:00:00.050783 Performance: 460.798 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 21:11:54,344 INFO [main.py:637]
{rank 0/32} MD step = 99567 step time: 00:00:00.051086 Performance: 460.827 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 21:12:12,715 INFO [main.py:637]
{rank 0/32} MD step = 99900 step time: 00:00:00.050973 Performance: 460.857 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 21:12:17,690 INFO [main.py:637]
{rank 0/32} MD step = 99990 step time: 00:00:00.051262 Performance: 460.864 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 21:12:19,334 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 99990 29997 324.70761 239246.99 169745.29 69501.693 33824.23 16748.249 18929.214 -0.064647675 -0.12634277 16.666054 117825.04 2022-02-07 21:12:33,461 INFO [main.py:637]
{rank 0/32} MD step = 100233 step time: 00:00:00.051383 Performance: 460.692 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:12:51,906 INFO [main.py:637]
{rank 0/32} MD step = 100566 step time: 00:00:00.051114 Performance: 460.715 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:13:10,357 INFO [main.py:637]
{rank 0/32} MD step = 100899 step time: 00:00:00.051129 Performance: 460.738 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:13:28,856 INFO [main.py:637]
{rank 0/32} MD step = 101232 step time: 00:00:00.051142 Performance: 460.757 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:13:47,272 INFO [main.py:637]
{rank 0/32} MD step = 101565 step time: 00:00:00.051501 Performance: 460.783 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 21:14:05,677 INFO [main.py:637]
{rank 0/32} MD step = 101898 step time: 00:00:00.051042 Performance: 460.809 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 21:14:24,102 INFO [main.py:637]
{rank 0/32} MD step = 102231 step time: 00:00:00.091367 Performance: 460.834 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 21:14:42,474 INFO [main.py:637]
{rank 0/32} MD step = 102564 step time: 00:00:00.050793 Performance: 460.862 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 21:15:00,867 INFO [main.py:637]
{rank 0/32} MD step = 102897 step time: 00:00:00.050834 Performance: 460.889 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 21:15:19,263 INFO [main.py:637]
{rank 0/32} MD step = 103230 step time: 00:00:00.050984 Performance: 460.915 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 21:15:24,421 INFO [main.py:637]
{rank 0/32} MD step = 103323 step time: 00:00:00.050887 Performance: 460.921 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 21:15:26,932 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 103323 30996.9 324.30941 239150.44 169537.13 69613.313 34006.734 16710.605 18895.974 -0.028427124 -0.11906433 17.283211 118239.45 2022-02-07 21:15:40,140 INFO [main.py:637]
{rank 0/32} MD step = 103563 step time: 00:00:00.050722 Performance: 460.745 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:15:58,550 INFO [main.py:637]
{rank 0/32} MD step = 103896 step time: 00:00:00.051026 Performance: 460.771 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 21:16:16,950 INFO [main.py:637]
{rank 0/32} MD step = 104229 step time: 00:00:00.051054 Performance: 460.797 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 21:16:35,391 INFO [main.py:637]
{rank 0/32} MD step = 104562 step time: 00:00:00.051140 Performance: 460.820 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 21:16:53,788 INFO [main.py:637]
{rank 0/32} MD step = 104895 step time: 00:00:00.052339 Performance: 460.846 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 21:17:12,742 INFO [main.py:637]
{rank 0/32} MD step = 105228 step time: 00:00:00.051017 Performance: 460.828 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 21:17:31,149 INFO [main.py:637]
{rank 0/32} MD step = 105561 step time: 00:00:00.091594 Performance: 460.853 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 21:17:49,507 INFO [main.py:637]
{rank 0/32} MD step = 105894 step time: 00:00:00.051045 Performance: 460.882 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 21:18:07,908 INFO [main.py:637]
{rank 0/32} MD step = 106227 step time: 00:00:00.051112 Performance: 460.907 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 21:18:26,277 INFO [main.py:637]
{rank 0/32} MD step = 106560 step time: 00:00:00.050970 Performance: 460.935 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 21:18:31,733 INFO [main.py:637]
{rank 0/32} MD step = 106656 step time: 00:00:00.051097 Performance: 460.930 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 21:18:35,961 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 106656 31996.8 323.51319 238119.92 169120.89 68999.022 33723.414 16275.782 18999.826 -0.013870239 -0.12098694 17.913002 118694.4 2022-02-07 21:18:49,427 INFO [main.py:637]
{rank 0/32} MD step = 106893 step time: 00:00:00.051472 Performance: 460.596 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 21:19:07,916 INFO [main.py:637]
{rank 0/32} MD step = 107226 step time: 00:00:00.051203 Performance: 460.615 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:19:26,494 INFO [main.py:637]
{rank 0/32} MD step = 107559 step time: 00:00:00.051358 Performance: 460.627 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:19:44,924 INFO [main.py:637]
{rank 0/32} MD step = 107892 step time: 00:00:00.051262 Performance: 460.651 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:20:03,323 INFO [main.py:637]
{rank 0/32} MD step = 108225 step time: 00:00:00.050520 Performance: 460.676 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 21:20:21,678 INFO [main.py:637]
{rank 0/32} MD step = 108558 step time: 00:00:00.051301 Performance: 460.705 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:20:40,117 INFO [main.py:637]
{rank 0/32} MD step = 108891 step time: 00:00:00.090940 Performance: 460.727 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:20:58,474 INFO [main.py:637]
{rank 0/32} MD step = 109224 step time: 00:00:00.051159 Performance: 460.755 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:21:16,802 INFO [main.py:637]
{rank 0/32} MD step = 109557 step time: 00:00:00.051550 Performance: 460.786 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 21:21:35,137 INFO [main.py:637]
{rank 0/32} MD step = 109890 step time: 00:00:00.051183 Performance: 460.815 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 21:21:40,602 INFO [main.py:637]
{rank 0/32} MD step = 109989 step time: 00:00:00.051275 Performance: 460.823 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 21:21:43,787 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 109989 32996.7 323.4596 238262.28 169092.88 69169.402 33510.195 16821.136 18838.07 -0.028564453 -0.095031738 18.518761 119120.08 2022-02-07 21:21:57,457 INFO [main.py:637]
{rank 0/32} MD step = 110223 step time: 00:00:00.051106 Performance: 460.549 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 21:22:15,822 INFO [main.py:637]
{rank 0/32} MD step = 110556 step time: 00:00:00.050781 Performance: 460.576 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 21:22:34,153 INFO [main.py:637]
{rank 0/32} MD step = 110889 step time: 00:00:00.050693 Performance: 460.607 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 21:22:52,522 INFO [main.py:637]
{rank 0/32} MD step = 111222 step time: 00:00:00.050920 Performance: 460.634 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:23:10,844 INFO [main.py:637]
{rank 0/32} MD step = 111555 step time: 00:00:00.050954 Performance: 460.664 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 21:23:29,169 INFO [main.py:637]
{rank 0/32} MD step = 111888 step time: 00:00:00.050871 Performance: 460.695 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:23:47,523 INFO [main.py:637]
{rank 0/32} MD step = 112221 step time: 00:00:00.091049 Performance: 460.722 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:24:05,837 INFO [main.py:637]
{rank 0/32} MD step = 112554 step time: 00:00:00.051092 Performance: 460.753 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:24:24,159 INFO [main.py:637]
{rank 0/32} MD step = 112887 step time: 00:00:00.050634 Performance: 460.783 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 21:24:42,480 INFO [main.py:637]
{rank 0/32} MD step = 113220 step time: 00:00:00.050879 Performance: 460.813 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 21:24:48,141 INFO [main.py:637]
{rank 0/32} MD step = 113322 step time: 00:00:00.050663 Performance: 460.818 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 21:24:50,685 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 113322 33996.6 321.01427 236364.27 167814.55 68549.718 33626.773 16161.27 18761.674 -0.0017166138 -0.061248779 19.125 119505.63 2022-02-07 21:25:03,384 INFO [main.py:637]
{rank 0/32} MD step = 113553 step time: 00:00:00.050901 Performance: 460.656 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:25:21,723 INFO [main.py:637]
{rank 0/32} MD step = 113886 step time: 00:00:00.051043 Performance: 460.685 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 21:25:40,094 INFO [main.py:637]
{rank 0/32} MD step = 114219 step time: 00:00:00.050598 Performance: 460.711 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:25:58,472 INFO [main.py:637]
{rank 0/32} MD step = 114552 step time: 00:00:00.050951 Performance: 460.736 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:26:16,826 INFO [main.py:637]
{rank 0/32} MD step = 114885 step time: 00:00:00.050760 Performance: 460.763 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:26:35,798 INFO [main.py:637]
{rank 0/32} MD step = 115218 step time: 00:00:00.051013 Performance: 460.746 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:26:54,192 INFO [main.py:637]
{rank 0/32} MD step = 115551 step time: 00:00:00.091644 Performance: 460.770 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 21:27:12,573 INFO [main.py:637]
{rank 0/32} MD step = 115884 step time: 00:00:00.050738 Performance: 460.795 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 21:27:30,947 INFO [main.py:637]
{rank 0/32} MD step = 116217 step time: 00:00:00.050785 Performance: 460.820 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 21:27:49,278 INFO [main.py:637]
{rank 0/32} MD step = 116550 step time: 00:00:00.051263 Performance: 460.848 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 21:27:55,053 INFO [main.py:637]
{rank 0/32} MD step = 116655 step time: 00:00:00.050416 Performance: 460.858 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 21:27:57,303 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 116655 34996.5 326.37084 239951.72 170614.77 69336.946 33927.598 16444.101 18965.247 0.0030212402 -0.045043945 19.753418 120001.35 2022-02-07 21:28:09,833 INFO [main.py:637]
{rank 0/32} MD step = 116883 step time: 00:00:00.050454 Performance: 460.720 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:28:28,141 INFO [main.py:637]
{rank 0/32} MD step = 117216 step time: 00:00:00.050578 Performance: 460.750 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:28:47,419 INFO [main.py:637]
{rank 0/32} MD step = 117549 step time: 00:00:00.051243 Performance: 460.712 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:29:05,895 INFO [main.py:637]
{rank 0/32} MD step = 117882 step time: 00:00:00.051036 Performance: 460.730 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:29:24,429 INFO [main.py:637]
{rank 0/32} MD step = 118215 step time: 00:00:00.051192 Performance: 460.744 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:29:42,815 INFO [main.py:637]
{rank 0/32} MD step = 118548 step time: 00:00:00.050749 Performance: 460.768 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 21:30:01,240 INFO [main.py:637]
{rank 0/32} MD step = 118881 step time: 00:00:00.092256 Performance: 460.789 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 21:30:19,706 INFO [main.py:637]
{rank 0/32} MD step = 119214 step time: 00:00:00.050541 Performance: 460.808 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 21:30:38,122 INFO [main.py:637]
{rank 0/32} MD step = 119547 step time: 00:00:00.050575 Performance: 460.829 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 21:30:56,521 INFO [main.py:637]
{rank 0/32} MD step = 119880 step time: 00:00:00.051224 Performance: 460.852 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 21:31:02,501 INFO [main.py:637]
{rank 0/32} MD step = 119988 step time: 00:00:00.050973 Performance: 460.858 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 21:31:05,424 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 119988 35996.4 323.01265 238158.52 168859.23 69299.291 33702.594 16849.199 18747.499 -0.036117554 -0.084388733 20.377029 120410.18 2022-02-07 21:31:18,643 INFO [main.py:637]
{rank 0/32} MD step = 120213 step time: 00:00:00.051315 Performance: 460.621 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:31:37,166 INFO [main.py:637]
{rank 0/32} MD step = 120546 step time: 00:00:00.051087 Performance: 460.635 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:31:55,696 INFO [main.py:637]
{rank 0/32} MD step = 120879 step time: 00:00:00.051555 Performance: 460.649 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:32:14,270 INFO [main.py:637]
{rank 0/32} MD step = 121212 step time: 00:00:00.051233 Performance: 460.660 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:32:32,810 INFO [main.py:637]
{rank 0/32} MD step = 121545 step time: 00:00:00.057946 Performance: 460.674 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 21:32:51,366 INFO [main.py:637]
{rank 0/32} MD step = 121878 step time: 00:00:00.051406 Performance: 460.686 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 21:33:09,964 INFO [main.py:637]
{rank 0/32} MD step = 122211 step time: 00:00:00.092591 Performance: 460.695 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:33:28,482 INFO [main.py:637]
{rank 0/32} MD step = 122544 step time: 00:00:00.051092 Performance: 460.710 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:33:46,952 INFO [main.py:637]
{rank 0/32} MD step = 122877 step time: 00:00:00.051573 Performance: 460.727 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 21:34:05,424 INFO [main.py:637]
{rank 0/32} MD step = 123210 step time: 00:00:00.051122 Performance: 460.745 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:34:11,614 INFO [main.py:637]
{rank 0/32} MD step = 123321 step time: 00:00:00.092668 Performance: 460.748 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 21:34:14,660 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 123321 36996.3 324.8001 238561.46 169793.65 68767.818 33675.449 16425.034 18667.335 -0.021354675 -0.097503662 20.982651 120768.64 2022-02-07 21:34:27,112 INFO [main.py:637]
{rank 0/32} MD step = 123543 step time: 00:00:00.051140 Performance: 460.549 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 21:34:45,634 INFO [main.py:637]
{rank 0/32} MD step = 123876 step time: 00:00:00.051683 Performance: 460.563 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 21:35:04,104 INFO [main.py:637]
{rank 0/32} MD step = 124209 step time: 00:00:00.051129 Performance: 460.581 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 21:35:22,531 INFO [main.py:637]
{rank 0/32} MD step = 124542 step time: 00:00:00.050779 Performance: 460.602 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 21:35:40,899 INFO [main.py:637]
{rank 0/32} MD step = 124875 step time: 00:00:00.051733 Performance: 460.626 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:35:59,899 INFO [main.py:637]
{rank 0/32} MD step = 125208 step time: 00:00:00.050695 Performance: 460.609 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 21:36:18,339 INFO [main.py:637]
{rank 0/32} MD step = 125541 step time: 00:00:00.091641 Performance: 460.629 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:36:36,733 INFO [main.py:637]
{rank 0/32} MD step = 125874 step time: 00:00:00.052002 Performance: 460.651 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:36:55,146 INFO [main.py:637]
{rank 0/32} MD step = 126207 step time: 00:00:00.050703 Performance: 460.672 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 21:37:13,570 INFO [main.py:637]
{rank 0/32} MD step = 126540 step time: 00:00:00.051248 Performance: 460.692 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:37:19,900 INFO [main.py:637]
{rank 0/32} MD step = 126654 step time: 00:00:00.050817 Performance: 460.698 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 21:37:22,545 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 126654 37996.2 324.10752 238662.79 169431.59 69231.2 34016.406 16463.34 18751.454 -0.025817871 -0.09777832 21.637573 121287.04 2022-02-07 21:37:34,651 INFO [main.py:637]
{rank 0/32} MD step = 126873 step time: 00:00:00.051036 Performance: 460.541 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 21:37:53,040 INFO [main.py:637]
{rank 0/32} MD step = 127206 step time: 00:00:00.050950 Performance: 460.564 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 21:38:11,411 INFO [main.py:637]
{rank 0/32} MD step = 127539 step time: 00:00:00.051195 Performance: 460.587 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 21:38:29,858 INFO [main.py:637]
{rank 0/32} MD step = 127872 step time: 00:00:00.050813 Performance: 460.606 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 21:38:49,347 INFO [main.py:637]
{rank 0/32} MD step = 128205 step time: 00:00:00.050800 Performance: 460.558 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 21:39:07,779 INFO [main.py:637]
{rank 0/32} MD step = 128538 step time: 00:00:00.052126 Performance: 460.578 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 21:39:26,192 INFO [main.py:637]
{rank 0/32} MD step = 128871 step time: 00:00:00.091175 Performance: 460.599 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 21:39:44,730 INFO [main.py:637]
{rank 0/32} MD step = 129204 step time: 00:00:00.051127 Performance: 460.611 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:40:03,157 INFO [main.py:637]
{rank 0/32} MD step = 129537 step time: 00:00:00.051087 Performance: 460.631 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:40:21,596 INFO [main.py:637]
{rank 0/32} MD step = 129870 step time: 00:00:00.050961 Performance: 460.650 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:40:28,120 INFO [main.py:637]
{rank 0/32} MD step = 129987 step time: 00:00:00.050901 Performance: 460.654 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:40:29,984 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 129987 38996.1 323.83771 238580.43 169290.54 69289.891 33749.84 16508.196 19031.855 -0.030006409 -0.075942993 22.210991 121631.14 2022-02-07 21:40:42,596 INFO [main.py:637]
{rank 0/32} MD step = 130203 step time: 00:00:00.051430 Performance: 460.508 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 21:41:01,086 INFO [main.py:637]
{rank 0/32} MD step = 130536 step time: 00:00:00.051120 Performance: 460.524 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 21:41:19,606 INFO [main.py:637]
{rank 0/32} MD step = 130869 step time: 00:00:00.051030 Performance: 460.538 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 21:41:38,178 INFO [main.py:637]
{rank 0/32} MD step = 131202 step time: 00:00:00.051459 Performance: 460.548 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 21:41:56,651 INFO [main.py:637]
{rank 0/32} MD step = 131535 step time: 00:00:00.051291 Performance: 460.565 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 21:42:15,085 INFO [main.py:637]
{rank 0/32} MD step = 131868 step time: 00:00:00.050839 Performance: 460.584 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 21:42:33,500 INFO [main.py:637]
{rank 0/32} MD step = 132201 step time: 00:00:00.091038 Performance: 460.604 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 21:42:51,887 INFO [main.py:637]
{rank 0/32} MD step = 132534 step time: 00:00:00.055883 Performance: 460.626 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 21:43:10,385 INFO [main.py:637]
{rank 0/32} MD step = 132867 step time: 00:00:00.051345 Performance: 460.641 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:43:28,907 INFO [main.py:637]
{rank 0/32} MD step = 133200 step time: 00:00:00.050708 Performance: 460.654 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:43:35,594 INFO [main.py:637]
{rank 0/32} MD step = 133320 step time: 00:00:00.051324 Performance: 460.658 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 21:43:39,266 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 133320 39996 322.31639 238095.68 168495.25 69600.432 33923.594 16715.42 18961.419 -0.033233643 -0.043670654 22.830482 122070.39 2022-02-07 21:43:51,096 INFO [main.py:637]
{rank 0/32} MD step = 133533 step time: 00:00:00.051219 Performance: 460.442 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 21:44:09,596 INFO [main.py:637]
{rank 0/32} MD step = 133866 step time: 00:00:00.051299 Performance: 460.457 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 21:44:28,082 INFO [main.py:637]
{rank 0/32} MD step = 134199 step time: 00:00:00.051368 Performance: 460.473 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 21:44:46,627 INFO [main.py:637]
{rank 0/32} MD step = 134532 step time: 00:00:00.051474 Performance: 460.485 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 21:45:05,157 INFO [main.py:637]
{rank 0/32} MD step = 134865 step time: 00:00:00.051349 Performance: 460.498 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 21:45:24,340 INFO [main.py:637]
{rank 0/32} MD step = 135198 step time: 00:00:00.051184 Performance: 460.472 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 21:45:42,879 INFO [main.py:637]
{rank 0/32} MD step = 135531 step time: 00:00:00.091925 Performance: 460.484 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 21:46:01,330 INFO [main.py:637]
{rank 0/32} MD step = 135864 step time: 00:00:00.051188 Performance: 460.502 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 21:46:19,850 INFO [main.py:637]
{rank 0/32} MD step = 136197 step time: 00:00:00.050899 Performance: 460.515 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 21:46:38,391 INFO [main.py:637]
{rank 0/32} MD step = 136530 step time: 00:00:00.051518 Performance: 460.527 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 21:46:45,266 INFO [main.py:637]
{rank 0/32} MD step = 136653 step time: 00:00:00.063875 Performance: 460.530 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 21:46:48,635 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 136653 40995.9 322.44931 237323.69 168564.74 68758.958 33785.242 16500.381 18473.335 -0.026229858 -0.068115234 23.44194 122395.92 2022-02-07 21:47:00,267 INFO [main.py:637]
{rank 0/32} MD step = 136863 step time: 00:00:00.051565 Performance: 460.340 ns/day 0.052 hours/ns 17.760 steps/s 2022-02-07 21:47:18,727 INFO [main.py:637]
{rank 0/32} MD step = 137196 step time: 00:00:00.051164 Performance: 460.357 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 21:47:37,130 INFO [main.py:637]
{rank 0/32} MD step = 137529 step time: 00:00:00.051937 Performance: 460.378 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 21:47:55,568 INFO [main.py:637]
{rank 0/32} MD step = 137862 step time: 00:00:00.051241 Performance: 460.396 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 21:48:14,063 INFO [main.py:637]
{rank 0/32} MD step = 138195 step time: 00:00:00.051353 Performance: 460.411 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 21:48:32,738 INFO [main.py:637]
{rank 0/32} MD step = 138528 step time: 00:00:00.052356 Performance: 460.415 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 21:48:51,743 INFO [main.py:637]
{rank 0/32} MD step = 138861 step time: 00:00:00.093040 Performance: 460.400 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 21:49:10,213 INFO [main.py:637]
{rank 0/32} MD step = 139194 step time: 00:00:00.051524 Performance: 460.417 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 21:49:28,795 INFO [main.py:637]
{rank 0/32} MD step = 139527 step time: 00:00:00.052407 Performance: 460.426 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 21:49:47,408 INFO [main.py:637]
{rank 0/32} MD step = 139860 step time: 00:00:00.051230 Performance: 460.434 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 21:49:54,418 INFO [main.py:637]
{rank 0/32} MD step = 139986 step time: 00:00:00.051464 Performance: 460.439 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 21:49:57,276 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 139986 41995.8 320.50256 236361.55 167547.05 68814.504 33875.547 16449.265 18489.692 -0.01222229 -0.076629639 24.073792 122868.54 2022-02-07 21:50:09,429 INFO [main.py:637]
{rank 0/32} MD step = 140193 step time: 00:00:00.050779 Performance: 460.243 ns/day 0.052 hours/ns 17.756 steps/s 2022-02-07 21:50:27,991 INFO [main.py:637]
{rank 0/32} MD step = 140526 step time: 00:00:00.050977 Performance: 460.254 ns/day 0.052 hours/ns 17.757 steps/s 2022-02-07 21:50:46,353 INFO [main.py:637]
{rank 0/32} MD step = 140859 step time: 00:00:00.051007 Performance: 460.277 ns/day 0.052 hours/ns 17.758 steps/s 2022-02-07 21:51:04,711 INFO [main.py:637]
{rank 0/32} MD step = 141192 step time: 00:00:00.050570 Performance: 460.300 ns/day 0.052 hours/ns 17.758 steps/s 2022-02-07 21:51:22,993 INFO [main.py:637]
{rank 0/32} MD step = 141525 step time: 00:00:00.050549 Performance: 460.327 ns/day 0.052 hours/ns 17.760 steps/s 2022-02-07 21:51:41,278 INFO [main.py:637]
{rank 0/32} MD step = 141858 step time: 00:00:00.050780 Performance: 460.354 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 21:51:59,639 INFO [main.py:637]
{rank 0/32} MD step = 142191 step time: 00:00:00.091820 Performance: 460.376 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 21:52:17,978 INFO [main.py:637]
{rank 0/32} MD step = 142524 step time: 00:00:00.050795 Performance: 460.400 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 21:52:36,331 INFO [main.py:637]
{rank 0/32} MD step = 142857 step time: 00:00:00.050942 Performance: 460.422 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 21:52:54,666 INFO [main.py:637]
{rank 0/32} MD step = 143190 step time: 00:00:00.051183 Performance: 460.446 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 21:53:01,773 INFO [main.py:637]
{rank 0/32} MD step = 143319 step time: 00:00:00.050952 Performance: 460.454 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 21:53:03,980 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 143319 42995.7 322.60453 237846.89 168645.88 69201.009 34087.625 16436.339 18677.045 -0.037628174 -0.096611023 24.679585 123163.85 2022-02-07 21:53:15,399 INFO [main.py:637]
{rank 0/32} MD step = 143523 step time: 00:00:00.050803 Performance: 460.332 ns/day 0.052 hours/ns 17.760 steps/s 2022-02-07 21:53:33,674 INFO [main.py:637]
{rank 0/32} MD step = 143856 step time: 00:00:00.051140 Performance: 460.359 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 21:53:51,985 INFO [main.py:637]
{rank 0/32} MD step = 144189 step time: 00:00:00.050841 Performance: 460.384 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 21:54:10,442 INFO [main.py:637]
{rank 0/32} MD step = 144522 step time: 00:00:00.050912 Performance: 460.401 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 21:54:28,868 INFO [main.py:637]
{rank 0/32} MD step = 144855 step time: 00:00:00.051088 Performance: 460.419 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 21:54:47,868 INFO [main.py:637]
{rank 0/32} MD step = 145188 step time: 00:00:00.051051 Performance: 460.405 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 21:55:06,304 INFO [main.py:637]
{rank 0/32} MD step = 145521 step time: 00:00:00.091473 Performance: 460.422 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 21:55:24,687 INFO [main.py:637]
{rank 0/32} MD step = 145854 step time: 00:00:00.051225 Performance: 460.443 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 21:55:43,136 INFO [main.py:637]
{rank 0/32} MD step = 146187 step time: 00:00:00.051184 Performance: 460.459 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 21:56:01,606 INFO [main.py:637]
{rank 0/32} MD step = 146520 step time: 00:00:00.051341 Performance: 460.474 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 21:56:08,942 INFO [main.py:637]
{rank 0/32} MD step = 146652 step time: 00:00:00.050934 Performance: 460.480 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 21:56:11,669 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 146652 43995.6 322.08173 237644.28 168372.58 69271.703 33897.664 16653.042 18720.997 0.001373291 -0.10848999 25.334473 123479.79 2022-02-07 21:56:22,739 INFO [main.py:637]
{rank 0/32} MD step = 146853 step time: 00:00:00.050991 Performance: 460.341 ns/day 0.052 hours/ns 17.760 steps/s 2022-02-07 21:56:41,133 INFO [main.py:637]
{rank 0/32} MD step = 147186 step time: 00:00:00.051043 Performance: 460.361 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 21:56:59,555 INFO [main.py:637]
{rank 0/32} MD step = 147519 step time: 00:00:00.051405 Performance: 460.379 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 21:57:18,005 INFO [main.py:637]
{rank 0/32} MD step = 147852 step time: 00:00:00.051099 Performance: 460.396 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 21:57:36,416 INFO [main.py:637]
{rank 0/32} MD step = 148185 step time: 00:00:00.051049 Performance: 460.414 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 21:57:54,809 INFO [main.py:637]
{rank 0/32} MD step = 148518 step time: 00:00:00.051148 Performance: 460.434 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 21:58:13,286 INFO [main.py:637]
{rank 0/32} MD step = 148851 step time: 00:00:00.091780 Performance: 460.449 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 21:58:31,684 INFO [main.py:637]
{rank 0/32} MD step = 149184 step time: 00:00:00.050880 Performance: 460.468 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 21:58:50,947 INFO [main.py:637]
{rank 0/32} MD step = 149517 step time: 00:00:00.051269 Performance: 460.439 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 21:59:09,377 INFO [main.py:637]
{rank 0/32} MD step = 149850 step time: 00:00:00.051070 Performance: 460.457 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 21:59:16,883 INFO [main.py:637]
{rank 0/32} MD step = 149985 step time: 00:00:00.050847 Performance: 460.462 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 21:59:20,113 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 149985 44995.5 322.86197 237681.3 168780.46 68900.837 33674.859 16694.677 18531.3 -0.002368927 -0.077384949 25.95726 123949.73 2022-02-07 21:59:31,792 INFO [main.py:637]
{rank 0/32} MD step = 150183 step time: 00:00:00.051099 Performance: 460.257 ns/day 0.052 hours/ns 17.757 steps/s 2022-02-07 21:59:50,424 INFO [main.py:637]
{rank 0/32} MD step = 150516 step time: 00:00:00.051314 Performance: 460.263 ns/day 0.052 hours/ns 17.757 steps/s 2022-02-07 22:00:08,910 INFO [main.py:637]
{rank 0/32} MD step = 150849 step time: 00:00:00.051917 Performance: 460.278 ns/day 0.052 hours/ns 17.758 steps/s 2022-02-07 22:00:27,345 INFO [main.py:637]
{rank 0/32} MD step = 151182 step time: 00:00:00.051197 Performance: 460.295 ns/day 0.052 hours/ns 17.758 steps/s 2022-02-07 22:00:45,747 INFO [main.py:637]
{rank 0/32} MD step = 151515 step time: 00:00:00.051121 Performance: 460.314 ns/day 0.052 hours/ns 17.759 steps/s 2022-02-07 22:01:04,204 INFO [main.py:637]
{rank 0/32} MD step = 151848 step time: 00:00:00.054258 Performance: 460.330 ns/day 0.052 hours/ns 17.760 steps/s 2022-02-07 22:01:22,721 INFO [main.py:637]
{rank 0/32} MD step = 152181 step time: 00:00:00.091642 Performance: 460.342 ns/day 0.052 hours/ns 17.760 steps/s 2022-02-07 22:01:41,156 INFO [main.py:637]
{rank 0/32} MD step = 152514 step time: 00:00:00.050812 Performance: 460.359 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 22:01:59,548 INFO [main.py:637]
{rank 0/32} MD step = 152847 step time: 00:00:00.050849 Performance: 460.378 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 22:02:17,882 INFO [main.py:637]
{rank 0/32} MD step = 153180 step time: 00:00:00.050850 Performance: 460.400 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 22:02:25,496 INFO [main.py:637]
{rank 0/32} MD step = 153318 step time: 00:00:00.051272 Performance: 460.409 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:02:28,580 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 153318 45995.4 322.04435 237889.28 168353.04 69536.246 34291.535 16605.168 18639.543 0.024341583 -0.08600235 26.55986 124523.61 2022-02-07 22:02:39,387 INFO [main.py:637]
{rank 0/32} MD step = 153513 step time: 00:00:00.051085 Performance: 460.254 ns/day 0.052 hours/ns 17.757 steps/s 2022-02-07 22:02:57,712 INFO [main.py:637]
{rank 0/32} MD step = 153846 step time: 00:00:00.050737 Performance: 460.276 ns/day 0.052 hours/ns 17.758 steps/s 2022-02-07 22:03:16,015 INFO [main.py:637]
{rank 0/32} MD step = 154179 step time: 00:00:00.050818 Performance: 460.300 ns/day 0.052 hours/ns 17.758 steps/s 2022-02-07 22:03:34,402 INFO [main.py:637]
{rank 0/32} MD step = 154512 step time: 00:00:00.050990 Performance: 460.319 ns/day 0.052 hours/ns 17.759 steps/s 2022-02-07 22:03:52,743 INFO [main.py:637]
{rank 0/32} MD step = 154845 step time: 00:00:00.050840 Performance: 460.341 ns/day 0.052 hours/ns 17.760 steps/s 2022-02-07 22:04:11,656 INFO [main.py:637]
{rank 0/32} MD step = 155178 step time: 00:00:00.050316 Performance: 460.333 ns/day 0.052 hours/ns 17.760 steps/s 2022-02-07 22:04:30,019 INFO [main.py:637]
{rank 0/32} MD step = 155511 step time: 00:00:00.090534 Performance: 460.353 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 22:04:48,375 INFO [main.py:637]
{rank 0/32} MD step = 155844 step time: 00:00:00.051368 Performance: 460.374 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 22:05:06,802 INFO [main.py:637]
{rank 0/32} MD step = 156177 step time: 00:00:00.051691 Performance: 460.390 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 22:05:25,274 INFO [main.py:637]
{rank 0/32} MD step = 156510 step time: 00:00:00.064060 Performance: 460.405 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:05:33,117 INFO [main.py:637]
{rank 0/32} MD step = 156651 step time: 00:00:00.092306 Performance: 460.410 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:05:34,766 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 156651 46995.3 321.11819 236408.16 167868.88 68539.283 33790.137 16598.569 18150.577 -0.013458252 -0.075153351 27.217392 124885.39 2022-02-07 22:05:45,355 INFO [main.py:637]
{rank 0/32} MD step = 156843 step time: 00:00:00.051348 Performance: 460.335 ns/day 0.052 hours/ns 17.760 steps/s 2022-02-07 22:06:03,743 INFO [main.py:637]
{rank 0/32} MD step = 157176 step time: 00:00:00.050831 Performance: 460.354 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 22:06:22,154 INFO [main.py:637]
{rank 0/32} MD step = 157509 step time: 00:00:00.050617 Performance: 460.372 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 22:06:40,586 INFO [main.py:637]
{rank 0/32} MD step = 157842 step time: 00:00:00.051215 Performance: 460.388 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 22:06:58,919 INFO [main.py:637]
{rank 0/32} MD step = 158175 step time: 00:00:00.051125 Performance: 460.410 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:07:17,261 INFO [main.py:637]
{rank 0/32} MD step = 158508 step time: 00:00:00.050674 Performance: 460.430 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:07:35,693 INFO [main.py:637]
{rank 0/32} MD step = 158841 step time: 00:00:00.091438 Performance: 460.447 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:07:54,070 INFO [main.py:637]
{rank 0/32} MD step = 159174 step time: 00:00:00.050843 Performance: 460.466 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:08:12,442 INFO [main.py:637]
{rank 0/32} MD step = 159507 step time: 00:00:00.050853 Performance: 460.485 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:08:30,810 INFO [main.py:637]
{rank 0/32} MD step = 159840 step time: 00:00:00.050943 Performance: 460.504 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:08:38,940 INFO [main.py:637]
{rank 0/32} MD step = 159984 step time: 00:00:00.050919 Performance: 460.503 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:08:41,317 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 159984 47995.2 323.18199 237658.64 168947.76 68710.884 33612.941 16497.194 18600.749 -0.0034332275 -0.069213867 27.7836 125337.6 2022-02-07 22:08:52,956 INFO [main.py:637]
{rank 0/32} MD step = 160173 step time: 00:00:00.051456 Performance: 460.330 ns/day 0.052 hours/ns 17.760 steps/s 2022-02-07 22:09:11,452 INFO [main.py:637]
{rank 0/32} MD step = 160506 step time: 00:00:00.051169 Performance: 460.343 ns/day 0.052 hours/ns 17.760 steps/s 2022-02-07 22:09:29,879 INFO [main.py:637]
{rank 0/32} MD step = 160839 step time: 00:00:00.051427 Performance: 460.360 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 22:09:48,439 INFO [main.py:637]
{rank 0/32} MD step = 161172 step time: 00:00:00.051192 Performance: 460.369 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 22:10:06,898 INFO [main.py:637]
{rank 0/32} MD step = 161505 step time: 00:00:00.050985 Performance: 460.384 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 22:10:25,295 INFO [main.py:637]
{rank 0/32} MD step = 161838 step time: 00:00:00.058905 Performance: 460.402 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 22:10:43,725 INFO [main.py:637]
{rank 0/32} MD step = 162171 step time: 00:00:00.091265 Performance: 460.418 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:11:02,127 INFO [main.py:637]
{rank 0/32} MD step = 162504 step time: 00:00:00.051138 Performance: 460.435 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:11:20,566 INFO [main.py:637]
{rank 0/32} MD step = 162837 step time: 00:00:00.050951 Performance: 460.450 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:11:38,987 INFO [main.py:637]
{rank 0/32} MD step = 163170 step time: 00:00:00.051565 Performance: 460.467 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:11:47,124 INFO [main.py:637]
{rank 0/32} MD step = 163317 step time: 00:00:00.050998 Performance: 460.474 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:11:49,370 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 163317 48995.1 322.82747 238032.99 168762.43 69270.56 34304.52 16316.031 18650.01 -0.016342163 -0.075256348 28.379883 125845.66 2022-02-07 22:11:59,619 INFO [main.py:637]
{rank 0/32} MD step = 163503 step time: 00:00:00.050650 Performance: 460.372 ns/day 0.052 hours/ns 17.761 steps/s 2022-02-07 22:12:18,019 INFO [main.py:637]
{rank 0/32} MD step = 163836 step time: 00:00:00.051216 Performance: 460.390 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 22:12:36,416 INFO [main.py:637]
{rank 0/32} MD step = 164169 step time: 00:00:00.051112 Performance: 460.407 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:12:54,826 INFO [main.py:637]
{rank 0/32} MD step = 164502 step time: 00:00:00.050805 Performance: 460.424 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:13:13,211 INFO [main.py:637]
{rank 0/32} MD step = 164835 step time: 00:00:00.051205 Performance: 460.442 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:13:32,155 INFO [main.py:637]
{rank 0/32} MD step = 165168 step time: 00:00:00.050607 Performance: 460.432 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:13:50,560 INFO [main.py:637]
{rank 0/32} MD step = 165501 step time: 00:00:00.090999 Performance: 460.449 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:14:08,884 INFO [main.py:637]
{rank 0/32} MD step = 165834 step time: 00:00:00.051023 Performance: 460.470 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:14:27,213 INFO [main.py:637]
{rank 0/32} MD step = 166167 step time: 00:00:00.051070 Performance: 460.490 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:14:45,625 INFO [main.py:637]
{rank 0/32} MD step = 166500 step time: 00:00:00.050847 Performance: 460.506 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:14:53,893 INFO [main.py:637]
{rank 0/32} MD step = 166650 step time: 00:00:00.053237 Performance: 460.515 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 22:14:56,315 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 166650 49995 323.00314 238005.12 168854.26 69150.867 34209.457 16318.245 18623.165 -0.031620026 -0.10176086 28.998688 126185.47 2022-02-07 22:15:06,442 INFO [main.py:637]
{rank 0/32} MD step = 166833 step time: 00:00:00.050735 Performance: 460.405 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:15:24,920 INFO [main.py:637]
{rank 0/32} MD step = 167166 step time: 00:00:00.050668 Performance: 460.418 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:15:43,408 INFO [main.py:637]
{rank 0/32} MD step = 167499 step time: 00:00:00.051567 Performance: 460.431 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:16:01,873 INFO [main.py:637]
{rank 0/32} MD step = 167832 step time: 00:00:00.051337 Performance: 460.444 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:16:20,337 INFO [main.py:637]
{rank 0/32} MD step = 168165 step time: 00:00:00.050440 Performance: 460.458 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:16:38,796 INFO [main.py:637]
{rank 0/32} MD step = 168498 step time: 00:00:00.050894 Performance: 460.472 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:16:57,275 INFO [main.py:637]
{rank 0/32} MD step = 168831 step time: 00:00:00.092164 Performance: 460.485 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:17:15,741 INFO [main.py:637]
{rank 0/32} MD step = 169164 step time: 00:00:00.051338 Performance: 460.498 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:17:34,191 INFO [main.py:637]
{rank 0/32} MD step = 169497 step time: 00:00:00.051132 Performance: 460.512 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 22:17:52,649 INFO [main.py:637]
{rank 0/32} MD step = 169830 step time: 00:00:00.051104 Performance: 460.526 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 22:18:01,181 INFO [main.py:637]
{rank 0/32} MD step = 169983 step time: 00:00:00.051272 Performance: 460.530 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 22:18:02,789 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 169983 50994.9 320.9415 237307.5 167776.51 69530.989 34474.875 16518.047 18538.067 -0.060630798 -0.11508179 29.55542 126581 2022-02-07 22:18:13,428 INFO [main.py:637]
{rank 0/32} MD step = 170163 step time: 00:00:00.051368 Performance: 460.428 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:18:31,978 INFO [main.py:637]
{rank 0/32} MD step = 170496 step time: 00:00:00.051245 Performance: 460.438 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:18:51,661 INFO [main.py:637]
{rank 0/32} MD step = 170829 step time: 00:00:00.051116 Performance: 460.393 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 22:19:10,281 INFO [main.py:637]
{rank 0/32} MD step = 171162 step time: 00:00:00.051365 Performance: 460.399 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 22:19:28,799 INFO [main.py:637]
{rank 0/32} MD step = 171495 step time: 00:00:00.051225 Performance: 460.410 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:19:47,333 INFO [main.py:637]
{rank 0/32} MD step = 171828 step time: 00:00:00.051160 Performance: 460.420 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:20:05,934 INFO [main.py:637]
{rank 0/32} MD step = 172161 step time: 00:00:00.091609 Performance: 460.427 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:20:24,362 INFO [main.py:637]
{rank 0/32} MD step = 172494 step time: 00:00:00.050912 Performance: 460.442 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:20:42,727 INFO [main.py:637]
{rank 0/32} MD step = 172827 step time: 00:00:00.051237 Performance: 460.460 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:21:01,078 INFO [main.py:637]
{rank 0/32} MD step = 173160 step time: 00:00:00.050465 Performance: 460.479 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:21:09,687 INFO [main.py:637]
{rank 0/32} MD step = 173316 step time: 00:00:00.050342 Performance: 460.487 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:21:12,083 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 173316 51994.8 321.58918 237673.94 168115.09 69558.848 33807.363 16655.184 19096.3 -0.057472229 -0.12084961 30.13385 126951.7 2022-02-07 22:21:21,840 INFO [main.py:637]
{rank 0/32} MD step = 173493 step time: 00:00:00.050645 Performance: 460.383 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 22:21:40,258 INFO [main.py:637]
{rank 0/32} MD step = 173826 step time: 00:00:00.051395 Performance: 460.399 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 22:21:58,676 INFO [main.py:637]
{rank 0/32} MD step = 174159 step time: 00:00:00.051174 Performance: 460.414 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:22:17,148 INFO [main.py:637]
{rank 0/32} MD step = 174492 step time: 00:00:00.051217 Performance: 460.427 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:22:35,561 INFO [main.py:637]
{rank 0/32} MD step = 174825 step time: 00:00:00.051139 Performance: 460.443 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:22:54,531 INFO [main.py:637]
{rank 0/32} MD step = 175158 step time: 00:00:00.051038 Performance: 460.433 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:23:12,938 INFO [main.py:637]
{rank 0/32} MD step = 175491 step time: 00:00:00.091431 Performance: 460.448 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:23:31,289 INFO [main.py:637]
{rank 0/32} MD step = 175824 step time: 00:00:00.050702 Performance: 460.467 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:23:49,636 INFO [main.py:637]
{rank 0/32} MD step = 176157 step time: 00:00:00.050612 Performance: 460.485 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:24:07,978 INFO [main.py:637]
{rank 0/32} MD step = 176490 step time: 00:00:00.051059 Performance: 460.504 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:24:16,776 INFO [main.py:637]
{rank 0/32} MD step = 176649 step time: 00:00:00.050911 Performance: 460.511 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 22:24:19,311 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 176649 52994.7 323.00448 238252.64 168854.96 69397.676 34185.742 16669.923 18542.01 -0.0703125 -0.097074509 30.727318 127508.28 2022-02-07 22:24:29,059 INFO [main.py:637]
{rank 0/32} MD step = 176823 step time: 00:00:00.050608 Performance: 460.396 ns/day 0.052 hours/ns 17.762 steps/s 2022-02-07 22:24:47,485 INFO [main.py:637]
{rank 0/32} MD step = 177156 step time: 00:00:00.051051 Performance: 460.410 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:25:05,941 INFO [main.py:637]
{rank 0/32} MD step = 177489 step time: 00:00:00.050943 Performance: 460.424 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:25:24,317 INFO [main.py:637]
{rank 0/32} MD step = 177822 step time: 00:00:00.050874 Performance: 460.441 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:25:42,652 INFO [main.py:637]
{rank 0/32} MD step = 178155 step time: 00:00:00.050665 Performance: 460.460 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:26:00,995 INFO [main.py:637]
{rank 0/32} MD step = 178488 step time: 00:00:00.050703 Performance: 460.478 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:26:19,387 INFO [main.py:637]
{rank 0/32} MD step = 178821 step time: 00:00:00.091218 Performance: 460.494 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:26:37,753 INFO [main.py:637]
{rank 0/32} MD step = 179154 step time: 00:00:00.051321 Performance: 460.512 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 22:26:56,103 INFO [main.py:637]
{rank 0/32} MD step = 179487 step time: 00:00:00.050789 Performance: 460.530 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 22:27:14,407 INFO [main.py:637]
{rank 0/32} MD step = 179820 step time: 00:00:00.051094 Performance: 460.549 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 22:27:23,354 INFO [main.py:637]
{rank 0/32} MD step = 179982 step time: 00:00:00.050648 Performance: 460.557 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 22:27:26,129 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 179982 53994.6 322.70857 237343.28 168700.27 68643.009 33614.68 16272.678 18755.652 -0.054107666 -0.094139099 31.311069 127833.61 2022-02-07 22:27:36,105 INFO [main.py:637]
{rank 0/32} MD step = 180153 step time: 00:00:00.050809 Performance: 460.415 ns/day 0.052 hours/ns 17.763 steps/s 2022-02-07 22:27:54,429 INFO [main.py:637]
{rank 0/32} MD step = 180486 step time: 00:00:00.050855 Performance: 460.434 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:28:12,774 INFO [main.py:637]
{rank 0/32} MD step = 180819 step time: 00:00:00.050703 Performance: 460.453 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:28:31,145 INFO [main.py:637]
{rank 0/32} MD step = 181152 step time: 00:00:00.050782 Performance: 460.469 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:28:50,216 INFO [main.py:637]
{rank 0/32} MD step = 181485 step time: 00:00:00.050864 Performance: 460.455 ns/day 0.052 hours/ns 17.764 steps/s 2022-02-07 22:29:08,535 INFO [main.py:637]
{rank 0/32} MD step = 181818 step time: 00:00:00.050743 Performance: 460.474 ns/day 0.052 hours/ns 17.765 steps/s 2022-02-07 22:29:26,899 INFO [main.py:637]
{rank 0/32} MD step = 182151 step time: 00:00:00.091508 Performance: 460.491 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:29:45,201 INFO [main.py:637]
{rank 0/32} MD step = 182484 step time: 00:00:00.050881 Performance: 460.511 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 22:30:03,626 INFO [main.py:637]
{rank 0/32} MD step = 182817 step time: 00:00:00.052250 Performance: 460.525 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 22:30:22,003 INFO [main.py:637]
{rank 0/32} MD step = 183150 step time: 00:00:00.050832 Performance: 460.541 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 22:30:31,095 INFO [main.py:637]
{rank 0/32} MD step = 183315 step time: 00:00:00.050786 Performance: 460.550 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 22:30:32,662 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 183315 54994.5 324.74595 238767.31 169765.34 69001.975 33864.602 16670.051 18467.323 -0.074707031 -0.097572327 31.950714 128278.82 2022-02-07 22:30:41,927 INFO [main.py:637]
{rank 0/32} MD step = 183483 step time: 00:00:00.051037 Performance: 460.489 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:31:00,333 INFO [main.py:637]
{rank 0/32} MD step = 183816 step time: 00:00:00.051165 Performance: 460.504 ns/day 0.052 hours/ns 17.766 steps/s 2022-02-07 22:31:18,731 INFO [main.py:637]
{rank 0/32} MD step = 184149 step time: 00:00:00.050997 Performance: 460.519 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 22:31:37,167 INFO [main.py:637]
{rank 0/32} MD step = 184482 step time: 00:00:00.051551 Performance: 460.533 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 22:31:55,545 INFO [main.py:637]
{rank 0/32} MD step = 184815 step time: 00:00:00.051038 Performance: 460.549 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 22:32:14,446 INFO [main.py:637]
{rank 0/32} MD step = 185148 step time: 00:00:00.050771 Performance: 460.542 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 22:32:32,859 INFO [main.py:637]
{rank 0/32} MD step = 185481 step time: 00:00:00.091200 Performance: 460.556 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 22:32:51,209 INFO [main.py:637]
{rank 0/32} MD step = 185814 step time: 00:00:00.051043 Performance: 460.573 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 22:33:09,569 INFO [main.py:637]
{rank 0/32} MD step = 186147 step time: 00:00:00.050730 Performance: 460.590 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 22:33:27,900 INFO [main.py:637]
{rank 0/32} MD step = 186480 step time: 00:00:00.051222 Performance: 460.608 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 22:33:37,181 INFO [main.py:637]
{rank 0/32} MD step = 186648 step time: 00:00:00.055260 Performance: 460.616 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 22:33:39,464 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 186648 55994.4 322.78791 237913.59 168741.74 69171.842 33763.746 16552.873 18855.222 -0.058948517 -0.085693359 32.591629 128779.88 2022-02-07 22:33:48,614 INFO [main.py:637]
{rank 0/32} MD step = 186813 step time: 00:00:00.051007 Performance: 460.522 ns/day 0.052 hours/ns 17.767 steps/s 2022-02-07 22:34:06,953 INFO [main.py:637]
{rank 0/32} MD step = 187146 step time: 00:00:00.052497 Performance: 460.539 ns/day 0.052 hours/ns 17.768 steps/s 2022-02-07 22:34:25,214 INFO [main.py:637]
{rank 0/32} MD step = 187479 step time: 00:00:00.052211 Performance: 460.560 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 22:34:43,494 INFO [main.py:637]
{rank 0/32} MD step = 187812 step time: 00:00:00.050635 Performance: 460.580 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 22:35:01,810 INFO [main.py:637]
{rank 0/32} MD step = 188145 step time: 00:00:00.050852 Performance: 460.599 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 22:35:20,120 INFO [main.py:637]
{rank 0/32} MD step = 188478 step time: 00:00:00.051015 Performance: 460.617 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 22:35:38,458 INFO [main.py:637]
{rank 0/32} MD step = 188811 step time: 00:00:00.091292 Performance: 460.635 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 22:35:56,825 INFO [main.py:637]
{rank 0/32} MD step = 189144 step time: 00:00:00.050790 Performance: 460.651 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 22:36:15,130 INFO [main.py:637]
{rank 0/32} MD step = 189477 step time: 00:00:00.050986 Performance: 460.669 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 22:36:33,466 INFO [main.py:637]
{rank 0/32} MD step = 189810 step time: 00:00:00.051333 Performance: 460.687 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 22:36:42,917 INFO [main.py:637]
{rank 0/32} MD step = 189981 step time: 00:00:00.091848 Performance: 460.694 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 22:36:45,226 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 189981 56994.3 320.75595 237190.02 167679.51 69510.509 34286.758 16476.293 18747.458 -0.05311203 -0.12078094 33.241127 129117.7 2022-02-07 22:36:54,683 INFO [main.py:637]
{rank 0/32} MD step = 190143 step time: 00:00:00.050804 Performance: 460.580 ns/day 0.052 hours/ns 17.769 steps/s 2022-02-07 22:37:12,994 INFO [main.py:637]
{rank 0/32} MD step = 190476 step time: 00:00:00.050841 Performance: 460.598 ns/day 0.052 hours/ns 17.770 steps/s 2022-02-07 22:37:31,260 INFO [main.py:637]
{rank 0/32} MD step = 190809 step time: 00:00:00.050587 Performance: 460.619 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 22:37:49,586 INFO [main.py:637]
{rank 0/32} MD step = 191142 step time: 00:00:00.050930 Performance: 460.636 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 22:38:07,890 INFO [main.py:637]
{rank 0/32} MD step = 191475 step time: 00:00:00.050796 Performance: 460.655 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 22:38:26,196 INFO [main.py:637]
{rank 0/32} MD step = 191808 step time: 00:00:00.050872 Performance: 460.673 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 22:38:44,852 INFO [main.py:637]
{rank 0/32} MD step = 192141 step time: 00:00:00.092017 Performance: 460.677 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 22:39:03,507 INFO [main.py:637]
{rank 0/32} MD step = 192474 step time: 00:00:00.050987 Performance: 460.680 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 22:39:21,807 INFO [main.py:637]
{rank 0/32} MD step = 192807 step time: 00:00:00.050990 Performance: 460.699 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 22:39:40,438 INFO [main.py:637]
{rank 0/32} MD step = 193140 step time: 00:00:00.051384 Performance: 460.703 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 22:39:50,056 INFO [main.py:637]
{rank 0/32} MD step = 193314 step time: 00:00:00.051117 Performance: 460.710 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 22:39:52,265 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 193314 57994.2 322.78252 237785.12 168738.92 69046.19 33609.625 16756.942 18679.623 -0.023895264 -0.12799072 33.806717 129523.59 2022-02-07 22:40:01,200 INFO [main.py:637]
{rank 0/32} MD step = 193473 step time: 00:00:00.051165 Performance: 460.617 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 22:40:19,657 INFO [main.py:637]
{rank 0/32} MD step = 193806 step time: 00:00:00.050707 Performance: 460.629 ns/day 0.052 hours/ns 17.771 steps/s 2022-02-07 22:40:38,016 INFO [main.py:637]
{rank 0/32} MD step = 194139 step time: 00:00:00.051105 Performance: 460.645 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 22:40:56,378 INFO [main.py:637]
{rank 0/32} MD step = 194472 step time: 00:00:00.051004 Performance: 460.661 ns/day 0.052 hours/ns 17.772 steps/s 2022-02-07 22:41:14,725 INFO [main.py:637]
{rank 0/32} MD step = 194805 step time: 00:00:00.050859 Performance: 460.677 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 22:41:33,637 INFO [main.py:637]
{rank 0/32} MD step = 195138 step time: 00:00:00.050695 Performance: 460.670 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 22:41:51,999 INFO [main.py:637]
{rank 0/32} MD step = 195471 step time: 00:00:00.091304 Performance: 460.686 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 22:42:10,346 INFO [main.py:637]
{rank 0/32} MD step = 195804 step time: 00:00:00.050949 Performance: 460.702 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 22:42:28,654 INFO [main.py:637]
{rank 0/32} MD step = 196137 step time: 00:00:00.051221 Performance: 460.720 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 22:42:46,957 INFO [main.py:637]
{rank 0/32} MD step = 196470 step time: 00:00:00.050693 Performance: 460.738 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 22:42:56,742 INFO [main.py:637]
{rank 0/32} MD step = 196647 step time: 00:00:00.050994 Performance: 460.745 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 22:42:58,685 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 196647 58994.1 321.58208 237208.23 168111.38 69096.849 34068.703 16461.971 18566.175 0.021011353 -0.11672974 34.447563 129989.36 2022-02-07 22:43:07,240 INFO [main.py:637]
{rank 0/32} MD step = 196803 step time: 00:00:00.051013 Performance: 460.673 ns/day 0.052 hours/ns 17.773 steps/s 2022-02-07 22:43:25,547 INFO [main.py:637]
{rank 0/32} MD step = 197136 step time: 00:00:00.050713 Performance: 460.691 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 22:43:43,846 INFO [main.py:637]
{rank 0/32} MD step = 197469 step time: 00:00:00.051007 Performance: 460.709 ns/day 0.052 hours/ns 17.774 steps/s 2022-02-07 22:44:02,223 INFO [main.py:637]
{rank 0/32} MD step = 197802 step time: 00:00:00.051022 Performance: 460.724 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 22:44:20,517 INFO [main.py:637]
{rank 0/32} MD step = 198135 step time: 00:00:00.050543 Performance: 460.742 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 22:44:38,789 INFO [main.py:637]
{rank 0/32} MD step = 198468 step time: 00:00:00.050713 Performance: 460.761 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 22:44:57,154 INFO [main.py:637]
{rank 0/32} MD step = 198801 step time: 00:00:00.091479 Performance: 460.777 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 22:45:15,515 INFO [main.py:637]
{rank 0/32} MD step = 199134 step time: 00:00:00.050904 Performance: 460.792 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 22:45:33,844 INFO [main.py:637]
{rank 0/32} MD step = 199467 step time: 00:00:00.050801 Performance: 460.808 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 22:45:52,149 INFO [main.py:637]
{rank 0/32} MD step = 199800 step time: 00:00:00.050664 Performance: 460.826 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 22:46:02,059 INFO [main.py:637]
{rank 0/32} MD step = 199980 step time: 00:00:00.050590 Performance: 460.835 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 22:46:04,286 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 199980 59994 325.64731 239322.11 170236.53 69085.579 33793.258 16822.117 18470.204 0.036117554 -0.087478638 35.041306 130401.08 2022-02-07 22:46:13,287 INFO [main.py:637]
{rank 0/32} MD step = 200133 step time: 00:00:00.051650 Performance: 460.727 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 22:46:31,715 INFO [main.py:637]
{rank 0/32} MD step = 200466 step time: 00:00:00.051114 Performance: 460.740 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 22:46:50,143 INFO [main.py:637]
{rank 0/32} MD step = 200799 step time: 00:00:00.051217 Performance: 460.752 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 22:47:08,571 INFO [main.py:637]
{rank 0/32} MD step = 201132 step time: 00:00:00.051563 Performance: 460.765 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 22:47:27,024 INFO [main.py:637]
{rank 0/32} MD step = 201465 step time: 00:00:00.051297 Performance: 460.776 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 22:47:45,488 INFO [main.py:637]
{rank 0/32} MD step = 201798 step time: 00:00:00.051462 Performance: 460.787 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 22:48:03,964 INFO [main.py:637]
{rank 0/32} MD step = 202131 step time: 00:00:00.092302 Performance: 460.797 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 22:48:22,435 INFO [main.py:637]
{rank 0/32} MD step = 202464 step time: 00:00:00.051127 Performance: 460.808 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 22:48:41,426 INFO [main.py:637]
{rank 0/32} MD step = 202797 step time: 00:00:00.051083 Performance: 460.797 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 22:49:00,280 INFO [main.py:637]
{rank 0/32} MD step = 203130 step time: 00:00:00.050904 Performance: 460.792 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 22:49:10,428 INFO [main.py:637]
{rank 0/32} MD step = 203313 step time: 00:00:00.051143 Performance: 460.798 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 22:49:12,531 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 203313 60993.9 323.03034 237819.24 168868.48 68950.766 33722.078 16259.658 18969.03 0.037284851 -0.049301147 35.6185 130907.03 2022-02-07 22:49:20,919 INFO [main.py:637]
{rank 0/32} MD step = 203463 step time: 00:00:00.051077 Performance: 460.716 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 22:49:39,355 INFO [main.py:637]
{rank 0/32} MD step = 203796 step time: 00:00:00.051014 Performance: 460.728 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 22:49:57,870 INFO [main.py:637]
{rank 0/32} MD step = 204129 step time: 00:00:00.051002 Performance: 460.736 ns/day 0.052 hours/ns 17.775 steps/s 2022-02-07 22:50:16,345 INFO [main.py:637]
{rank 0/32} MD step = 204462 step time: 00:00:00.050697 Performance: 460.747 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 22:50:34,654 INFO [main.py:637]
{rank 0/32} MD step = 204795 step time: 00:00:00.050733 Performance: 460.764 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 22:50:53,585 INFO [main.py:637]
{rank 0/32} MD step = 205128 step time: 00:00:00.051039 Performance: 460.756 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 22:51:12,007 INFO [main.py:637]
{rank 0/32} MD step = 205461 step time: 00:00:00.091675 Performance: 460.768 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 22:51:30,359 INFO [main.py:637]
{rank 0/32} MD step = 205794 step time: 00:00:00.050969 Performance: 460.783 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 22:51:48,694 INFO [main.py:637]
{rank 0/32} MD step = 206127 step time: 00:00:00.050885 Performance: 460.799 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 22:52:07,090 INFO [main.py:637]
{rank 0/32} MD step = 206460 step time: 00:00:00.051019 Performance: 460.812 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 22:52:17,382 INFO [main.py:637]
{rank 0/32} MD step = 206646 step time: 00:00:00.050938 Performance: 460.819 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 22:52:19,049 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 206646 61993.8 321.19597 236516.95 167909.54 68607.407 33767.805 16658.155 18181.448 0.03071022 -0.037628174 36.218285 131381.33 2022-02-07 22:52:27,338 INFO [main.py:637]
{rank 0/32} MD step = 206793 step time: 00:00:00.050635 Performance: 460.752 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 22:52:45,768 INFO [main.py:637]
{rank 0/32} MD step = 207126 step time: 00:00:00.052153 Performance: 460.764 ns/day 0.052 hours/ns 17.776 steps/s 2022-02-07 22:53:04,150 INFO [main.py:637]
{rank 0/32} MD step = 207459 step time: 00:00:00.051204 Performance: 460.778 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 22:53:22,578 INFO [main.py:637]
{rank 0/32} MD step = 207792 step time: 00:00:00.051072 Performance: 460.790 ns/day 0.052 hours/ns 17.777 steps/s 2022-02-07 22:53:41,006 INFO [main.py:637]
{rank 0/32} MD step = 208125 step time: 00:00:00.051344 Performance: 460.802 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 22:53:59,462 INFO [main.py:637]
{rank 0/32} MD step = 208458 step time: 00:00:00.050664 Performance: 460.813 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 22:54:17,889 INFO [main.py:637]
{rank 0/32} MD step = 208791 step time: 00:00:00.094986 Performance: 460.825 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 22:54:36,272 INFO [main.py:637]
{rank 0/32} MD step = 209124 step time: 00:00:00.050956 Performance: 460.838 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 22:54:54,664 INFO [main.py:637]
{rank 0/32} MD step = 209457 step time: 00:00:00.050807 Performance: 460.852 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 22:55:13,128 INFO [main.py:637]
{rank 0/32} MD step = 209790 step time: 00:00:00.050935 Performance: 460.862 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 22:55:23,603 INFO [main.py:637]
{rank 0/32} MD step = 209979 step time: 00:00:00.050837 Performance: 460.868 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 22:55:24,964 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 209979 62993.7 323.79368 238266.64 169267.52 68999.116 34016.203 16416.938 18565.975 0.048065186 -0.042572021 36.763275 131735.16 2022-02-07 22:55:33,620 INFO [main.py:637]
{rank 0/32} MD step = 210123 step time: 00:00:00.051154 Performance: 460.793 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 22:55:52,084 INFO [main.py:637]
{rank 0/32} MD step = 210456 step time: 00:00:00.050865 Performance: 460.804 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 22:56:10,567 INFO [main.py:637]
{rank 0/32} MD step = 210789 step time: 00:00:00.051012 Performance: 460.813 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 22:56:29,084 INFO [main.py:637]
{rank 0/32} MD step = 211122 step time: 00:00:00.051128 Performance: 460.822 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 22:56:47,562 INFO [main.py:637]
{rank 0/32} MD step = 211455 step time: 00:00:00.051125 Performance: 460.831 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 22:57:06,012 INFO [main.py:637]
{rank 0/32} MD step = 211788 step time: 00:00:00.051358 Performance: 460.842 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 22:57:24,552 INFO [main.py:637]
{rank 0/32} MD step = 212121 step time: 00:00:00.091975 Performance: 460.850 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 22:57:43,018 INFO [main.py:637]
{rank 0/32} MD step = 212454 step time: 00:00:00.051300 Performance: 460.860 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 22:58:01,438 INFO [main.py:637]
{rank 0/32} MD step = 212787 step time: 00:00:00.051254 Performance: 460.872 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 22:58:19,836 INFO [main.py:637]
{rank 0/32} MD step = 213120 step time: 00:00:00.050802 Performance: 460.884 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 22:58:30,437 INFO [main.py:637]
{rank 0/32} MD step = 213312 step time: 00:00:00.051059 Performance: 460.892 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 22:58:32,078 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 213312 63993.6 324.08003 239027.59 169417.22 69610.374 34290.445 16573.575 18746.353 0.01373291 -0.040924072 37.431244 132084.35 2022-02-07 22:58:39,960 INFO [main.py:637]
{rank 0/32} MD step = 213453 step time: 00:00:00.050771 Performance: 460.831 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 22:58:58,968 INFO [main.py:637]
{rank 0/32} MD step = 213786 step time: 00:00:00.050769 Performance: 460.820 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 22:59:17,324 INFO [main.py:637]
{rank 0/32} MD step = 214119 step time: 00:00:00.050675 Performance: 460.834 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 22:59:35,724 INFO [main.py:637]
{rank 0/32} MD step = 214452 step time: 00:00:00.050688 Performance: 460.847 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 22:59:54,036 INFO [main.py:637]
{rank 0/32} MD step = 214785 step time: 00:00:00.050772 Performance: 460.863 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:00:13,102 INFO [main.py:637]
{rank 0/32} MD step = 215118 step time: 00:00:00.050847 Performance: 460.850 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:00:31,558 INFO [main.py:637]
{rank 0/32} MD step = 215451 step time: 00:00:00.091202 Performance: 460.860 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:00:49,945 INFO [main.py:637]
{rank 0/32} MD step = 215784 step time: 00:00:00.051002 Performance: 460.873 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:01:08,327 INFO [main.py:637]
{rank 0/32} MD step = 216117 step time: 00:00:00.050885 Performance: 460.887 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:01:26,651 INFO [main.py:637]
{rank 0/32} MD step = 216450 step time: 00:00:00.050582 Performance: 460.902 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:01:37,422 INFO [main.py:637]
{rank 0/32} MD step = 216645 step time: 00:00:00.051249 Performance: 460.909 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:01:39,312 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 216645 64993.5 322.57687 237194.46 168631.42 68563.042 33846.434 16507.459 18209.149 0.035842896 -0.048408508 38.010223 132598.73 2022-02-07 23:01:46,982 INFO [main.py:637]
{rank 0/32} MD step = 216783 step time: 00:00:00.051093 Performance: 460.841 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 23:02:05,385 INFO [main.py:637]
{rank 0/32} MD step = 217116 step time: 00:00:00.051009 Performance: 460.854 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:02:23,751 INFO [main.py:637]
{rank 0/32} MD step = 217449 step time: 00:00:00.051040 Performance: 460.867 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:02:42,145 INFO [main.py:637]
{rank 0/32} MD step = 217782 step time: 00:00:00.051016 Performance: 460.880 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:03:00,475 INFO [main.py:637]
{rank 0/32} MD step = 218115 step time: 00:00:00.050598 Performance: 460.895 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:03:18,838 INFO [main.py:637]
{rank 0/32} MD step = 218448 step time: 00:00:00.051075 Performance: 460.908 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:03:37,248 INFO [main.py:637]
{rank 0/32} MD step = 218781 step time: 00:00:00.091858 Performance: 460.920 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:03:55,643 INFO [main.py:637]
{rank 0/32} MD step = 219114 step time: 00:00:00.050963 Performance: 460.933 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:04:14,015 INFO [main.py:637]
{rank 0/32} MD step = 219447 step time: 00:00:00.050653 Performance: 460.946 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:04:32,318 INFO [main.py:637]
{rank 0/32} MD step = 219780 step time: 00:00:00.050395 Performance: 460.962 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:04:43,249 INFO [main.py:637]
{rank 0/32} MD step = 219978 step time: 00:00:00.051261 Performance: 460.969 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:04:46,019 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 219978 65993.4 322.99819 237894.53 168851.67 69042.862 33912.266 16613.205 18517.392 0.042366028 -0.039962769 38.683548 132973.14 2022-02-07 23:04:54,174 INFO [main.py:637]
{rank 0/32} MD step = 220113 step time: 00:00:00.050986 Performance: 460.845 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:05:12,542 INFO [main.py:637]
{rank 0/32} MD step = 220446 step time: 00:00:00.050707 Performance: 460.859 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:05:30,932 INFO [main.py:637]
{rank 0/32} MD step = 220779 step time: 00:00:00.050864 Performance: 460.871 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:05:49,347 INFO [main.py:637]
{rank 0/32} MD step = 221112 step time: 00:00:00.050708 Performance: 460.883 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:06:07,733 INFO [main.py:637]
{rank 0/32} MD step = 221445 step time: 00:00:00.050719 Performance: 460.895 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:06:26,120 INFO [main.py:637]
{rank 0/32} MD step = 221778 step time: 00:00:00.050930 Performance: 460.908 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:06:44,481 INFO [main.py:637]
{rank 0/32} MD step = 222111 step time: 00:00:00.090872 Performance: 460.921 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:07:02,830 INFO [main.py:637]
{rank 0/32} MD step = 222444 step time: 00:00:00.053145 Performance: 460.935 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:07:21,213 INFO [main.py:637]
{rank 0/32} MD step = 222777 step time: 00:00:00.051106 Performance: 460.948 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:07:39,585 INFO [main.py:637]
{rank 0/32} MD step = 223110 step time: 00:00:00.051053 Performance: 460.961 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:07:50,688 INFO [main.py:637]
{rank 0/32} MD step = 223311 step time: 00:00:00.091299 Performance: 460.968 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:07:53,104 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 223311 66993.3 321.46141 237117.82 168048.3 69069.521 33567.457 16641.151 18860.913 0.063171387 -0.046897888 39.351311 133356.94 2022-02-07 23:08:00,367 INFO [main.py:637]
{rank 0/32} MD step = 223443 step time: 00:00:00.050674 Performance: 460.885 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:08:18,725 INFO [main.py:637]
{rank 0/32} MD step = 223776 step time: 00:00:00.050721 Performance: 460.899 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:08:37,114 INFO [main.py:637]
{rank 0/32} MD step = 224109 step time: 00:00:00.050826 Performance: 460.911 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:08:57,134 INFO [main.py:637]
{rank 0/32} MD step = 224442 step time: 00:00:00.051023 Performance: 460.864 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:09:15,582 INFO [main.py:637]
{rank 0/32} MD step = 224775 step time: 00:00:00.050991 Performance: 460.874 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:09:34,571 INFO [main.py:637]
{rank 0/32} MD step = 225108 step time: 00:00:00.050316 Performance: 460.865 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:09:53,010 INFO [main.py:637]
{rank 0/32} MD step = 225441 step time: 00:00:00.102730 Performance: 460.875 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:10:11,463 INFO [main.py:637]
{rank 0/32} MD step = 225774 step time: 00:00:00.050967 Performance: 460.885 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:10:29,937 INFO [main.py:637]
{rank 0/32} MD step = 226107 step time: 00:00:00.050897 Performance: 460.895 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:10:48,304 INFO [main.py:637]
{rank 0/32} MD step = 226440 step time: 00:00:00.050666 Performance: 460.908 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:10:59,559 INFO [main.py:637]
{rank 0/32} MD step = 226644 step time: 00:00:00.050353 Performance: 460.916 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:11:02,551 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 226644 67993.2 323.6317 238950.91 169182.85 69768.059 34148.164 17020.834 18599.061 0.078414917 -0.051086426 39.973892 133785.29 2022-02-07 23:11:09,691 INFO [main.py:637]
{rank 0/32} MD step = 226773 step time: 00:00:00.051283 Performance: 460.812 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 23:11:28,108 INFO [main.py:637]
{rank 0/32} MD step = 227106 step time: 00:00:00.050893 Performance: 460.823 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 23:11:46,532 INFO [main.py:637]
{rank 0/32} MD step = 227439 step time: 00:00:00.054528 Performance: 460.834 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 23:12:05,038 INFO [main.py:637]
{rank 0/32} MD step = 227772 step time: 00:00:00.051195 Performance: 460.842 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 23:12:23,499 INFO [main.py:637]
{rank 0/32} MD step = 228105 step time: 00:00:00.050812 Performance: 460.852 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:12:41,889 INFO [main.py:637]
{rank 0/32} MD step = 228438 step time: 00:00:00.050796 Performance: 460.864 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:13:00,359 INFO [main.py:637]
{rank 0/32} MD step = 228771 step time: 00:00:00.091296 Performance: 460.873 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:13:18,776 INFO [main.py:637]
{rank 0/32} MD step = 229104 step time: 00:00:00.051193 Performance: 460.884 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:13:37,160 INFO [main.py:637]
{rank 0/32} MD step = 229437 step time: 00:00:00.050582 Performance: 460.896 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:13:55,522 INFO [main.py:637]
{rank 0/32} MD step = 229770 step time: 00:00:00.050567 Performance: 460.909 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:14:06,974 INFO [main.py:637]
{rank 0/32} MD step = 229977 step time: 00:00:00.051141 Performance: 460.916 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:14:09,183 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 229977 68993.1 322.82736 237493.43 168762.37 68731.063 33712.52 16177.789 18840.755 0.089813232 -0.034332275 40.629433 134313.49 2022-02-07 23:14:16,820 INFO [main.py:637]
{rank 0/32} MD step = 230103 step time: 00:00:00.050808 Performance: 460.818 ns/day 0.052 hours/ns 17.778 steps/s 2022-02-07 23:14:35,100 INFO [main.py:637]
{rank 0/32} MD step = 230436 step time: 00:00:00.050825 Performance: 460.834 ns/day 0.052 hours/ns 17.779 steps/s 2022-02-07 23:14:53,449 INFO [main.py:637]
{rank 0/32} MD step = 230769 step time: 00:00:00.051159 Performance: 460.847 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:15:11,884 INFO [main.py:637]
{rank 0/32} MD step = 231102 step time: 00:00:00.050952 Performance: 460.858 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:15:30,296 INFO [main.py:637]
{rank 0/32} MD step = 231435 step time: 00:00:00.050835 Performance: 460.869 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:15:48,594 INFO [main.py:637]
{rank 0/32} MD step = 231768 step time: 00:00:00.050897 Performance: 460.884 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:16:06,876 INFO [main.py:637]
{rank 0/32} MD step = 232101 step time: 00:00:00.091450 Performance: 460.900 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:16:25,148 INFO [main.py:637]
{rank 0/32} MD step = 232434 step time: 00:00:00.051047 Performance: 460.916 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:16:43,492 INFO [main.py:637]
{rank 0/32} MD step = 232767 step time: 00:00:00.051007 Performance: 460.930 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:17:01,826 INFO [main.py:637]
{rank 0/32} MD step = 233100 step time: 00:00:00.050709 Performance: 460.943 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:17:13,407 INFO [main.py:637]
{rank 0/32} MD step = 233310 step time: 00:00:00.051036 Performance: 460.951 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:17:15,756 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 233310 69993 322.09853 237781.8 168381.36 69400.439 33981.152 16619.015 18800.271 0.11494446 -0.042572021 41.367096 134649.31 2022-02-07 23:17:22,540 INFO [main.py:637]
{rank 0/32} MD step = 233433 step time: 00:00:00.050745 Performance: 460.874 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:17:40,848 INFO [main.py:637]
{rank 0/32} MD step = 233766 step time: 00:00:00.050791 Performance: 460.888 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:17:59,155 INFO [main.py:637]
{rank 0/32} MD step = 234099 step time: 00:00:00.050628 Performance: 460.903 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:18:17,482 INFO [main.py:637]
{rank 0/32} MD step = 234432 step time: 00:00:00.050611 Performance: 460.917 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:18:35,767 INFO [main.py:637]
{rank 0/32} MD step = 234765 step time: 00:00:00.050916 Performance: 460.932 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:18:55,735 INFO [main.py:637]
{rank 0/32} MD step = 235098 step time: 00:00:00.050965 Performance: 460.889 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:19:14,106 INFO [main.py:637]
{rank 0/32} MD step = 235431 step time: 00:00:00.103214 Performance: 460.902 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:19:32,408 INFO [main.py:637]
{rank 0/32} MD step = 235764 step time: 00:00:00.050531 Performance: 460.916 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:19:50,700 INFO [main.py:637]
{rank 0/32} MD step = 236097 step time: 00:00:00.050788 Performance: 460.931 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:20:09,367 INFO [main.py:637]
{rank 0/32} MD step = 236430 step time: 00:00:00.051014 Performance: 460.935 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:20:21,164 INFO [main.py:637]
{rank 0/32} MD step = 236643 step time: 00:00:00.051081 Performance: 460.940 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:20:23,193 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 236643 70992.9 321.82009 237637.78 168235.8 69401.981 33729.641 16908.065 18764.275 0.12263489 -0.027397156 42.015427 135044.2 2022-02-07 23:20:29,864 INFO [main.py:637]
{rank 0/32} MD step = 236763 step time: 00:00:00.051021 Performance: 460.872 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:20:48,312 INFO [main.py:637]
{rank 0/32} MD step = 237096 step time: 00:00:00.051004 Performance: 460.882 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:21:06,784 INFO [main.py:637]
{rank 0/32} MD step = 237429 step time: 00:00:00.050863 Performance: 460.891 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:21:25,273 INFO [main.py:637]
{rank 0/32} MD step = 237762 step time: 00:00:00.065065 Performance: 460.899 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:21:43,671 INFO [main.py:637]
{rank 0/32} MD step = 238095 step time: 00:00:00.050862 Performance: 460.910 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:22:02,062 INFO [main.py:637]
{rank 0/32} MD step = 238428 step time: 00:00:00.050671 Performance: 460.922 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:22:20,501 INFO [main.py:637]
{rank 0/32} MD step = 238761 step time: 00:00:00.091186 Performance: 460.932 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:22:38,869 INFO [main.py:637]
{rank 0/32} MD step = 239094 step time: 00:00:00.050972 Performance: 460.944 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:22:57,297 INFO [main.py:637]
{rank 0/32} MD step = 239427 step time: 00:00:00.051020 Performance: 460.954 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:23:15,746 INFO [main.py:637]
{rank 0/32} MD step = 239760 step time: 00:00:00.051349 Performance: 460.964 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:23:27,719 INFO [main.py:637]
{rank 0/32} MD step = 239976 step time: 00:00:00.051253 Performance: 460.969 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:23:29,978 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 239976 71992.8 322.48135 238351.05 168581.49 69769.565 33958.156 16854.697 18956.712 0.13835907 -0.070175171 42.669388 135360.56 2022-02-07 23:23:37,150 INFO [main.py:637]
{rank 0/32} MD step = 240093 step time: 00:00:00.051038 Performance: 460.872 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:23:55,609 INFO [main.py:637]
{rank 0/32} MD step = 240426 step time: 00:00:00.051235 Performance: 460.881 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:24:14,064 INFO [main.py:637]
{rank 0/32} MD step = 240759 step time: 00:00:00.051253 Performance: 460.891 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:24:32,571 INFO [main.py:637]
{rank 0/32} MD step = 241092 step time: 00:00:00.051269 Performance: 460.898 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:24:51,102 INFO [main.py:637]
{rank 0/32} MD step = 241425 step time: 00:00:00.051154 Performance: 460.905 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:25:09,610 INFO [main.py:637]
{rank 0/32} MD step = 241758 step time: 00:00:00.051041 Performance: 460.912 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:25:28,086 INFO [main.py:637]
{rank 0/32} MD step = 242091 step time: 00:00:00.090959 Performance: 460.921 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:25:46,479 INFO [main.py:637]
{rank 0/32} MD step = 242424 step time: 00:00:00.050966 Performance: 460.932 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:26:04,854 INFO [main.py:637]
{rank 0/32} MD step = 242757 step time: 00:00:00.056153 Performance: 460.944 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:26:23,221 INFO [main.py:637]
{rank 0/32} MD step = 243090 step time: 00:00:00.050770 Performance: 460.956 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:26:35,338 INFO [main.py:637]
{rank 0/32} MD step = 243309 step time: 00:00:00.050710 Performance: 460.962 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:26:37,816 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 243309 72992.7 323.81664 238961.53 169279.53 69682.006 33752.375 16533.501 19396.13 0.13293457 -0.093212128 43.34005 135742.91 2022-02-07 23:26:44,093 INFO [main.py:637]
{rank 0/32} MD step = 243423 step time: 00:00:00.050958 Performance: 460.883 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:27:02,534 INFO [main.py:637]
{rank 0/32} MD step = 243756 step time: 00:00:00.050992 Performance: 460.893 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:27:20,980 INFO [main.py:637]
{rank 0/32} MD step = 244089 step time: 00:00:00.051266 Performance: 460.903 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:27:39,468 INFO [main.py:637]
{rank 0/32} MD step = 244422 step time: 00:00:00.051426 Performance: 460.911 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:27:57,933 INFO [main.py:637]
{rank 0/32} MD step = 244755 step time: 00:00:00.051181 Performance: 460.919 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:28:16,983 INFO [main.py:637]
{rank 0/32} MD step = 245088 step time: 00:00:00.050834 Performance: 460.909 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:28:35,457 INFO [main.py:637]
{rank 0/32} MD step = 245421 step time: 00:00:00.092241 Performance: 460.917 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:28:54,208 INFO [main.py:637]
{rank 0/32} MD step = 245754 step time: 00:00:00.051001 Performance: 460.916 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:29:13,210 INFO [main.py:637]
{rank 0/32} MD step = 246087 step time: 00:00:00.051375 Performance: 460.907 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:29:31,658 INFO [main.py:637]
{rank 0/32} MD step = 246420 step time: 00:00:00.050760 Performance: 460.916 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:29:43,970 INFO [main.py:637]
{rank 0/32} MD step = 246642 step time: 00:00:00.051063 Performance: 460.922 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:29:45,545 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 246642 73992.6 322.96352 238642.17 168833.55 69808.621 34110.934 16761.743 18935.944 0.1212616 -0.049987793 44.028259 136236.87 2022-02-07 23:29:51,787 INFO [main.py:637]
{rank 0/32} MD step = 246753 step time: 00:00:00.050854 Performance: 460.870 ns/day 0.052 hours/ns 17.780 steps/s 2022-02-07 23:30:10,417 INFO [main.py:637]
{rank 0/32} MD step = 247086 step time: 00:00:00.051411 Performance: 460.873 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:30:28,834 INFO [main.py:637]
{rank 0/32} MD step = 247419 step time: 00:00:00.051214 Performance: 460.883 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:30:47,370 INFO [main.py:637]
{rank 0/32} MD step = 247752 step time: 00:00:00.051322 Performance: 460.890 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:31:05,808 INFO [main.py:637]
{rank 0/32} MD step = 248085 step time: 00:00:00.055963 Performance: 460.899 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:31:24,241 INFO [main.py:637]
{rank 0/32} MD step = 248418 step time: 00:00:00.050960 Performance: 460.909 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:31:42,700 INFO [main.py:637]
{rank 0/32} MD step = 248751 step time: 00:00:00.091027 Performance: 460.918 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:32:01,098 INFO [main.py:637]
{rank 0/32} MD step = 249084 step time: 00:00:00.050684 Performance: 460.929 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:32:19,512 INFO [main.py:637]
{rank 0/32} MD step = 249417 step time: 00:00:00.051140 Performance: 460.939 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:32:37,923 INFO [main.py:637]
{rank 0/32} MD step = 249750 step time: 00:00:00.050481 Performance: 460.949 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:32:50,416 INFO [main.py:637]
{rank 0/32} MD step = 249975 step time: 00:00:00.051530 Performance: 460.954 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:32:51,956 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 249975 74992.5 324.42824 239003.8 169599.25 69404.554 33639.957 16996.102 18768.495 0.12332153 -0.049575806 44.664299 136544.36 2022-02-07 23:32:58,578 INFO [main.py:637]
{rank 0/32} MD step = 250083 step time: 00:00:00.050670 Performance: 460.886 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:33:16,983 INFO [main.py:637]
{rank 0/32} MD step = 250416 step time: 00:00:00.050609 Performance: 460.896 ns/day 0.052 hours/ns 17.781 steps/s 2022-02-07 23:33:35,399 INFO [main.py:637]
{rank 0/32} MD step = 250749 step time: 00:00:00.050966 Performance: 460.907 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:33:53,837 INFO [main.py:637]
{rank 0/32} MD step = 251082 step time: 00:00:00.050565 Performance: 460.916 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:34:12,257 INFO [main.py:637]
{rank 0/32} MD step = 251415 step time: 00:00:00.051275 Performance: 460.926 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:34:30,712 INFO [main.py:637]
{rank 0/32} MD step = 251748 step time: 00:00:00.051214 Performance: 460.935 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:34:49,203 INFO [main.py:637]
{rank 0/32} MD step = 252081 step time: 00:00:00.091992 Performance: 460.942 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:35:07,626 INFO [main.py:637]
{rank 0/32} MD step = 252414 step time: 00:00:00.051098 Performance: 460.952 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:35:25,980 INFO [main.py:637]
{rank 0/32} MD step = 252747 step time: 00:00:00.051177 Performance: 460.964 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:35:44,392 INFO [main.py:637]
{rank 0/32} MD step = 253080 step time: 00:00:00.050862 Performance: 460.974 ns/day 0.052 hours/ns 17.785 steps/s 2022-02-07 23:35:57,022 INFO [main.py:637]
{rank 0/32} MD step = 253308 step time: 00:00:00.055457 Performance: 460.981 ns/day 0.052 hours/ns 17.785 steps/s 2022-02-07 23:35:59,545 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 253308 75992.4 322.51204 237645.58 168597.53 69048.055 33713.977 16775.465 18558.613 0.16335297 -0.077590942 45.369999 136995.93 2022-02-07 23:36:05,362 INFO [main.py:637]
{rank 0/32} MD step = 253413 step time: 00:00:00.050786 Performance: 460.902 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:36:23,688 INFO [main.py:637]
{rank 0/32} MD step = 253746 step time: 00:00:00.050734 Performance: 460.915 ns/day 0.052 hours/ns 17.782 steps/s 2022-02-07 23:36:41,952 INFO [main.py:637]
{rank 0/32} MD step = 254079 step time: 00:00:00.050020 Performance: 460.930 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:37:00,319 INFO [main.py:637]
{rank 0/32} MD step = 254412 step time: 00:00:00.050306 Performance: 460.941 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:37:18,660 INFO [main.py:637]
{rank 0/32} MD step = 254745 step time: 00:00:00.051138 Performance: 460.954 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:37:37,574 INFO [main.py:637]
{rank 0/32} MD step = 255078 step time: 00:00:00.050584 Performance: 460.948 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:37:55,978 INFO [main.py:637]
{rank 0/32} MD step = 255411 step time: 00:00:00.091726 Performance: 460.958 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:38:14,325 INFO [main.py:637]
{rank 0/32} MD step = 255744 step time: 00:00:00.050612 Performance: 460.970 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:38:32,709 INFO [main.py:637]
{rank 0/32} MD step = 256077 step time: 00:00:00.050501 Performance: 460.981 ns/day 0.052 hours/ns 17.785 steps/s 2022-02-07 23:38:51,209 INFO [main.py:637]
{rank 0/32} MD step = 256410 step time: 00:00:00.051080 Performance: 460.988 ns/day 0.052 hours/ns 17.785 steps/s 2022-02-07 23:39:04,725 INFO [main.py:637]
{rank 0/32} MD step = 256641 step time: 00:00:00.092013 Performance: 460.971 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:39:06,056 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 256641 76992.3 324.03951 238413.34 169396.03 69017.309 33614.684 16826.298 18576.328 0.15181732 -0.053421021 45.848969 137503.5 2022-02-07 23:39:11,621 INFO [main.py:637]
{rank 0/32} MD step = 256743 step time: 00:00:00.051837 Performance: 460.934 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:39:29,960 INFO [main.py:637]
{rank 0/32} MD step = 257076 step time: 00:00:00.057085 Performance: 460.946 ns/day 0.052 hours/ns 17.783 steps/s 2022-02-07 23:39:48,262 INFO [main.py:637]
{rank 0/32} MD step = 257409 step time: 00:00:00.050316 Performance: 460.960 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:40:06,631 INFO [main.py:637]
{rank 0/32} MD step = 257742 step time: 00:00:00.050972 Performance: 460.971 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:40:25,125 INFO [main.py:637]
{rank 0/32} MD step = 258075 step time: 00:00:00.050573 Performance: 460.979 ns/day 0.052 hours/ns 17.785 steps/s 2022-02-07 23:40:43,574 INFO [main.py:637]
{rank 0/32} MD step = 258408 step time: 00:00:00.050699 Performance: 460.987 ns/day 0.052 hours/ns 17.785 steps/s 2022-02-07 23:41:01,981 INFO [main.py:637]
{rank 0/32} MD step = 258741 step time: 00:00:00.091432 Performance: 460.997 ns/day 0.052 hours/ns 17.785 steps/s 2022-02-07 23:41:20,306 INFO [main.py:637]
{rank 0/32} MD step = 259074 step time: 00:00:00.050994 Performance: 461.010 ns/day 0.052 hours/ns 17.786 steps/s 2022-02-07 23:41:38,644 INFO [main.py:637]
{rank 0/32} MD step = 259407 step time: 00:00:00.050341 Performance: 461.022 ns/day 0.052 hours/ns 17.786 steps/s 2022-02-07 23:41:57,007 INFO [main.py:637]
{rank 0/32} MD step = 259740 step time: 00:00:00.055275 Performance: 461.033 ns/day 0.052 hours/ns 17.787 steps/s 2022-02-07 23:42:09,940 INFO [main.py:637]
{rank 0/32} MD step = 259974 step time: 00:00:00.057192 Performance: 461.040 ns/day 0.052 hours/ns 17.787 steps/s 2022-02-07 23:42:11,828 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 259974 77992.2 323.72237 238014.29 169230.25 68784.039 33965.355 16335.401 18483.283 0.12757874 -0.078826904 46.4664 137771.85 2022-02-07 23:42:17,849 INFO [main.py:637]
{rank 0/32} MD step = 260073 step time: 00:00:00.050735 Performance: 460.967 ns/day 0.052 hours/ns 17.784 steps/s 2022-02-07 23:42:36,196 INFO [main.py:637]
{rank 0/32} MD step = 260406 step time: 00:00:00.051159 Performance: 460.978 ns/day 0.052 hours/ns 17.785 steps/s 2022-02-07 23:42:54,470 INFO [main.py:637]
{rank 0/32} MD step = 260739 step time: 00:00:00.050859 Performance: 460.993 ns/day 0.052 hours/ns 17.785 steps/s 2022-02-07 23:43:12,809 INFO [main.py:637]
{rank 0/32} MD step = 261072 step time: 00:00:00.050815 Performance: 461.005 ns/day 0.052 hours/ns 17.786 steps/s 2022-02-07 23:43:31,158 INFO [main.py:637]
{rank 0/32} MD step = 261405 step time: 00:00:00.050800 Performance: 461.016 ns/day 0.052 hours/ns 17.786 steps/s 2022-02-07 23:43:49,522 INFO [main.py:637]
{rank 0/32} MD step = 261738 step time: 00:00:00.050528 Performance: 461.028 ns/day 0.052 hours/ns 17.787 steps/s 2022-02-07 23:44:07,903 INFO [main.py:637]
{rank 0/32} MD step = 262071 step time: 00:00:00.091329 Performance: 461.038 ns/day 0.052 hours/ns 17.787 steps/s 2022-02-07 23:44:26,210 INFO [main.py:637]
{rank 0/32} MD step = 262404 step time: 00:00:00.050583 Performance: 461.051 ns/day 0.052 hours/ns 17.787 steps/s 2022-02-07 23:44:44,479 INFO [main.py:637]
{rank 0/32} MD step = 262737 step time: 00:00:00.050555 Performance: 461.065 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 23:45:02,846 INFO [main.py:637]
{rank 0/32} MD step = 263070 step time: 00:00:00.051466 Performance: 461.076 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 23:45:16,009 INFO [main.py:637]
{rank 0/32} MD step = 263307 step time: 00:00:00.051072 Performance: 461.081 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:45:17,320 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 263307 78992.1 323.62448 238810.83 169179.07 69631.757 34191.367 16709.093 18731.297 0.15518188 -0.064338684 47.011871 138185.89 2022-02-07 23:45:22,567 INFO [main.py:637]
{rank 0/32} MD step = 263403 step time: 00:00:00.051207 Performance: 461.045 ns/day 0.052 hours/ns 17.787 steps/s 2022-02-07 23:45:40,887 INFO [main.py:637]
{rank 0/32} MD step = 263736 step time: 00:00:00.050587 Performance: 461.058 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 23:45:59,198 INFO [main.py:637]
{rank 0/32} MD step = 264069 step time: 00:00:00.050999 Performance: 461.070 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 23:46:17,619 INFO [main.py:637]
{rank 0/32} MD step = 264402 step time: 00:00:00.050602 Performance: 461.080 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:46:35,956 INFO [main.py:637]
{rank 0/32} MD step = 264735 step time: 00:00:00.050728 Performance: 461.092 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:46:55,125 INFO [main.py:637]
{rank 0/32} MD step = 265068 step time: 00:00:00.050613 Performance: 461.078 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 23:47:13,526 INFO [main.py:637]
{rank 0/32} MD step = 265401 step time: 00:00:00.091058 Performance: 461.088 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:47:31,943 INFO [main.py:637]
{rank 0/32} MD step = 265734 step time: 00:00:00.050846 Performance: 461.097 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:47:50,333 INFO [main.py:637]
{rank 0/32} MD step = 266067 step time: 00:00:00.050692 Performance: 461.107 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:48:08,719 INFO [main.py:637]
{rank 0/32} MD step = 266400 step time: 00:00:00.050896 Performance: 461.117 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:48:21,995 INFO [main.py:637]
{rank 0/32} MD step = 266640 step time: 00:00:00.051042 Performance: 461.124 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:48:23,548 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 266640 79992 322.37756 237763.8 168527.23 69236.578 33996.117 16362.935 18877.526 0.16026306 -0.032958984 47.61969 138534.93 2022-02-07 23:48:28,663 INFO [main.py:637]
{rank 0/32} MD step = 266733 step time: 00:00:00.051275 Performance: 461.080 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:48:47,285 INFO [main.py:637]
{rank 0/32} MD step = 267066 step time: 00:00:00.050912 Performance: 461.083 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:49:06,172 INFO [main.py:637]
{rank 0/32} MD step = 267399 step time: 00:00:00.050745 Performance: 461.077 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 23:49:24,607 INFO [main.py:637]
{rank 0/32} MD step = 267732 step time: 00:00:00.051186 Performance: 461.086 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:49:43,044 INFO [main.py:637]
{rank 0/32} MD step = 268065 step time: 00:00:00.055282 Performance: 461.095 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:50:01,440 INFO [main.py:637]
{rank 0/32} MD step = 268398 step time: 00:00:00.051079 Performance: 461.105 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:50:19,908 INFO [main.py:637]
{rank 0/32} MD step = 268731 step time: 00:00:00.091285 Performance: 461.112 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:50:38,456 INFO [main.py:637]
{rank 0/32} MD step = 269064 step time: 00:00:00.051050 Performance: 461.118 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:50:56,976 INFO [main.py:637]
{rank 0/32} MD step = 269397 step time: 00:00:00.051170 Performance: 461.124 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:51:15,380 INFO [main.py:637]
{rank 0/32} MD step = 269730 step time: 00:00:00.051239 Performance: 461.133 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-07 23:51:28,839 INFO [main.py:637]
{rank 0/32} MD step = 269973 step time: 00:00:00.051225 Performance: 461.139 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-07 23:51:30,726 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 269973 80991.9 324.24188 238665.91 169501.83 69164.081 33792.891 16748.16 18623.03 0.16836548 -0.033096313 48.152252 138784.91 2022-02-07 23:51:36,322 INFO [main.py:637]
{rank 0/32} MD step = 270063 step time: 00:00:00.051057 Performance: 461.066 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 23:51:54,797 INFO [main.py:637]
{rank 0/32} MD step = 270396 step time: 00:00:00.051274 Performance: 461.073 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 23:52:13,283 INFO [main.py:637]
{rank 0/32} MD step = 270729 step time: 00:00:00.051299 Performance: 461.080 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:52:31,867 INFO [main.py:637]
{rank 0/32} MD step = 271062 step time: 00:00:00.051126 Performance: 461.084 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:52:50,398 INFO [main.py:637]
{rank 0/32} MD step = 271395 step time: 00:00:00.051031 Performance: 461.090 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:53:08,882 INFO [main.py:637]
{rank 0/32} MD step = 271728 step time: 00:00:00.051273 Performance: 461.097 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:53:27,425 INFO [main.py:637]
{rank 0/32} MD step = 272061 step time: 00:00:00.091765 Performance: 461.102 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:53:45,922 INFO [main.py:637]
{rank 0/32} MD step = 272394 step time: 00:00:00.051493 Performance: 461.109 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:54:04,408 INFO [main.py:637]
{rank 0/32} MD step = 272727 step time: 00:00:00.050942 Performance: 461.116 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:54:22,915 INFO [main.py:637]
{rank 0/32} MD step = 273060 step time: 00:00:00.051176 Performance: 461.122 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:54:36,594 INFO [main.py:637]
{rank 0/32} MD step = 273306 step time: 00:00:00.051252 Performance: 461.127 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:54:38,536 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 273306 81991.8 323.23386 239059.52 168974.87 70084.65 34137.145 16836.815 19110.69 0.17214203 -0.012016296 48.686874 139226.31 2022-02-07 23:54:43,318 INFO [main.py:637]
{rank 0/32} MD step = 273393 step time: 00:00:00.050929 Performance: 461.072 ns/day 0.052 hours/ns 17.788 steps/s 2022-02-07 23:55:01,748 INFO [main.py:637]
{rank 0/32} MD step = 273726 step time: 00:00:00.051080 Performance: 461.081 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:55:20,159 INFO [main.py:637]
{rank 0/32} MD step = 274059 step time: 00:00:00.051072 Performance: 461.090 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:55:38,595 INFO [main.py:637]
{rank 0/32} MD step = 274392 step time: 00:00:00.050723 Performance: 461.098 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:55:56,982 INFO [main.py:637]
{rank 0/32} MD step = 274725 step time: 00:00:00.050841 Performance: 461.108 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:56:15,986 INFO [main.py:637]
{rank 0/32} MD step = 275058 step time: 00:00:00.050916 Performance: 461.100 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:56:34,385 INFO [main.py:637]
{rank 0/32} MD step = 275391 step time: 00:00:00.091342 Performance: 461.109 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:56:52,764 INFO [main.py:637]
{rank 0/32} MD step = 275724 step time: 00:00:00.055188 Performance: 461.119 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:57:11,202 INFO [main.py:637]
{rank 0/32} MD step = 276057 step time: 00:00:00.051276 Performance: 461.128 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:57:29,645 INFO [main.py:637]
{rank 0/32} MD step = 276390 step time: 00:00:00.050758 Performance: 461.136 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-07 23:57:43,426 INFO [main.py:637]
{rank 0/32} MD step = 276639 step time: 00:00:00.050698 Performance: 461.142 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-07 23:57:44,970 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 276639 82991.7 324.611 239071.6 169694.79 69376.815 33773.805 17050.045 18552.965 0.17763519 -0.012016296 49.499863 139519.22 2022-02-07 23:57:49,633 INFO [main.py:637]
{rank 0/32} MD step = 276723 step time: 00:00:00.053943 Performance: 461.098 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-07 23:58:08,114 INFO [main.py:637]
{rank 0/32} MD step = 277056 step time: 00:00:00.051489 Performance: 461.105 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:58:26,583 INFO [main.py:637]
{rank 0/32} MD step = 277389 step time: 00:00:00.051037 Performance: 461.113 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:58:45,131 INFO [main.py:637]
{rank 0/32} MD step = 277722 step time: 00:00:00.051140 Performance: 461.118 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:59:04,018 INFO [main.py:637]
{rank 0/32} MD step = 278055 step time: 00:00:00.050986 Performance: 461.113 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:59:22,396 INFO [main.py:637]
{rank 0/32} MD step = 278388 step time: 00:00:00.050828 Performance: 461.123 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-07 23:59:40,768 INFO [main.py:637]
{rank 0/32} MD step = 278721 step time: 00:00:00.091050 Performance: 461.133 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-07 23:59:59,091 INFO [main.py:637]
{rank 0/32} MD step = 279054 step time: 00:00:00.050905 Performance: 461.144 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-08 00:00:17,566 INFO [main.py:637]
{rank 0/32} MD step = 279387 step time: 00:00:00.051230 Performance: 461.152 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-08 00:00:36,239 INFO [main.py:637]
{rank 0/32} MD step = 279720 step time: 00:00:00.051102 Performance: 461.153 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-08 00:00:50,337 INFO [main.py:637]
{rank 0/32} MD step = 279972 step time: 00:00:00.050938 Performance: 461.155 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-08 00:00:52,276 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 279972 83991.6 319.52902 236980.43 167038.12 69942.311 33895.492 16891.858 19154.961 0.19075012 -0.012908936 50.071564 139981.28 2022-02-08 00:00:57,329 INFO [main.py:637]
{rank 0/32} MD step = 280053 step time: 00:00:00.050802 Performance: 461.083 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-08 00:01:15,810 INFO [main.py:637]
{rank 0/32} MD step = 280386 step time: 00:00:00.051589 Performance: 461.090 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-08 00:01:34,321 INFO [main.py:637]
{rank 0/32} MD step = 280719 step time: 00:00:00.050773 Performance: 461.096 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-08 00:01:52,848 INFO [main.py:637]
{rank 0/32} MD step = 281052 step time: 00:00:00.051439 Performance: 461.102 ns/day 0.052 hours/ns 17.789 steps/s 2022-02-08 00:02:11,364 INFO [main.py:637]
{rank 0/32} MD step = 281385 step time: 00:00:00.051420 Performance: 461.108 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-08 00:02:29,892 INFO [main.py:637]
{rank 0/32} MD step = 281718 step time: 00:00:00.055662 Performance: 461.114 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-08 00:02:48,323 INFO [main.py:637]
{rank 0/32} MD step = 282051 step time: 00:00:00.091784 Performance: 461.122 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-08 00:03:06,669 INFO [main.py:637]
{rank 0/32} MD step = 282384 step time: 00:00:00.050705 Performance: 461.133 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-08 00:03:25,038 INFO [main.py:637]
{rank 0/32} MD step = 282717 step time: 00:00:00.051082 Performance: 461.143 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-08 00:03:43,381 INFO [main.py:637]
{rank 0/32} MD step = 283050 step time: 00:00:00.050872 Performance: 461.154 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-08 00:03:57,491 INFO [main.py:637]
{rank 0/32} MD step = 283305 step time: 00:00:00.051084 Performance: 461.160 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-08 00:03:58,790 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 283305 84991.5 323.36719 237946.48 169044.57 68901.907 33709.34 16561.384 18631.184 0.18728256 -0.010814667 50.705956 140516.36 2022-02-08 00:04:03,057 INFO [main.py:637]
{rank 0/32} MD step = 283383 step time: 00:00:00.050923 Performance: 461.126 ns/day 0.052 hours/ns 17.790 steps/s 2022-02-08 00:04:21,377 INFO [main.py:637]
{rank 0/32} MD step = 283716 step time: 00:00:00.051122 Performance: 461.137 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-08 00:04:39,689 INFO [main.py:637]
{rank 0/32} MD step = 284049 step time: 00:00:00.050471 Performance: 461.149 ns/day 0.052 hours/ns 17.791 steps/s 2022-02-08 00:04:58,079 INFO [main.py:637]
{rank 0/32} MD step = 284382 step time: 00:00:00.051150 Performance: 461.159 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-08 00:05:16,448 INFO [main.py:637]
{rank 0/32} MD step = 284715 step time: 00:00:00.051424 Performance: 461.169 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-08 00:05:35,405 INFO [main.py:637]
{rank 0/32} MD step = 285048 step time: 00:00:00.050802 Performance: 461.162 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-08 00:05:53,734 INFO [main.py:637]
{rank 0/32} MD step = 285381 step time: 00:00:00.091125 Performance: 461.173 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-08 00:06:12,035 INFO [main.py:637]
{rank 0/32} MD step = 285714 step time: 00:00:00.050570 Performance: 461.185 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:06:30,372 INFO [main.py:637]
{rank 0/32} MD step = 286047 step time: 00:00:00.050567 Performance: 461.196 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:06:48,739 INFO [main.py:637]
{rank 0/32} MD step = 286380 step time: 00:00:00.050908 Performance: 461.206 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:07:02,989 INFO [main.py:637]
{rank 0/32} MD step = 286638 step time: 00:00:00.051059 Performance: 461.213 ns/day 0.052 hours/ns 17.794 steps/s 2022-02-08 00:07:04,712 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 286638 85991.4 322.9715 238827.51 168837.72 69989.79 34013.465 17084.077 18892.248 0.22096252 -0.0039825439 51.332314 140852.89 2022-02-08 00:07:08,863 INFO [main.py:637]
{rank 0/32} MD step = 286713 step time: 00:00:00.050840 Performance: 461.165 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-08 00:07:27,296 INFO [main.py:637]
{rank 0/32} MD step = 287046 step time: 00:00:00.050471 Performance: 461.173 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-08 00:07:45,708 INFO [main.py:637]
{rank 0/32} MD step = 287379 step time: 00:00:00.051038 Performance: 461.182 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:08:04,163 INFO [main.py:637]
{rank 0/32} MD step = 287712 step time: 00:00:00.050915 Performance: 461.189 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:08:22,597 INFO [main.py:637]
{rank 0/32} MD step = 288045 step time: 00:00:00.051022 Performance: 461.197 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:08:41,030 INFO [main.py:637]
{rank 0/32} MD step = 288378 step time: 00:00:00.050915 Performance: 461.205 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:09:00,934 INFO [main.py:637]
{rank 0/32} MD step = 288711 step time: 00:00:00.091519 Performance: 461.172 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-08 00:09:19,319 INFO [main.py:637]
{rank 0/32} MD step = 289044 step time: 00:00:00.050839 Performance: 461.181 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-08 00:09:37,736 INFO [main.py:637]
{rank 0/32} MD step = 289377 step time: 00:00:00.050946 Performance: 461.190 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:09:56,175 INFO [main.py:637]
{rank 0/32} MD step = 289710 step time: 00:00:00.051119 Performance: 461.197 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:10:10,729 INFO [main.py:637]
{rank 0/32} MD step = 289971 step time: 00:00:00.177518 Performance: 461.201 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:10:11,825 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 289971 86991.3 322.87061 238588.33 168784.98 69803.349 33938.5 16931.595 18933.253 0.21608734 -0.01146698 52.0868 141170.83 2022-02-08 00:10:16,338 INFO [main.py:637]
{rank 0/32} MD step = 290043 step time: 00:00:00.050602 Performance: 461.156 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-08 00:10:34,844 INFO [main.py:637]
{rank 0/32} MD step = 290376 step time: 00:00:00.054641 Performance: 461.162 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-08 00:10:53,215 INFO [main.py:637]
{rank 0/32} MD step = 290709 step time: 00:00:00.050923 Performance: 461.172 ns/day 0.052 hours/ns 17.792 steps/s 2022-02-08 00:11:11,552 INFO [main.py:637]
{rank 0/32} MD step = 291042 step time: 00:00:00.050735 Performance: 461.183 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:11:29,875 INFO [main.py:637]
{rank 0/32} MD step = 291375 step time: 00:00:00.050998 Performance: 461.194 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:11:48,221 INFO [main.py:637]
{rank 0/32} MD step = 291708 step time: 00:00:00.050815 Performance: 461.204 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:12:06,593 INFO [main.py:637]
{rank 0/32} MD step = 292041 step time: 00:00:00.091186 Performance: 461.214 ns/day 0.052 hours/ns 17.794 steps/s 2022-02-08 00:12:24,898 INFO [main.py:637]
{rank 0/32} MD step = 292374 step time: 00:00:00.053781 Performance: 461.225 ns/day 0.052 hours/ns 17.794 steps/s 2022-02-08 00:12:43,191 INFO [main.py:637]
{rank 0/32} MD step = 292707 step time: 00:00:00.050649 Performance: 461.237 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:13:01,509 INFO [main.py:637]
{rank 0/32} MD step = 293040 step time: 00:00:00.050817 Performance: 461.248 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:13:16,084 INFO [main.py:637]
{rank 0/32} MD step = 293304 step time: 00:00:00.050675 Performance: 461.256 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:13:17,986 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 293304 87991.2 323.535 238918.11 169132.3 69785.816 34260.469 16710.868 18814.479 0.26174927 -0.039001465 52.627739 141815.34 2022-02-08 00:13:21,806 INFO [main.py:637]
{rank 0/32} MD step = 293373 step time: 00:00:00.051048 Performance: 461.204 ns/day 0.052 hours/ns 17.793 steps/s 2022-02-08 00:13:40,185 INFO [main.py:637]
{rank 0/32} MD step = 293706 step time: 00:00:00.050942 Performance: 461.213 ns/day 0.052 hours/ns 17.794 steps/s 2022-02-08 00:13:58,498 INFO [main.py:637]
{rank 0/32} MD step = 294039 step time: 00:00:00.050514 Performance: 461.225 ns/day 0.052 hours/ns 17.794 steps/s 2022-02-08 00:14:16,849 INFO [main.py:637]
{rank 0/32} MD step = 294372 step time: 00:00:00.051068 Performance: 461.235 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:14:35,197 INFO [main.py:637]
{rank 0/32} MD step = 294705 step time: 00:00:00.051078 Performance: 461.245 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:14:54,157 INFO [main.py:637]
{rank 0/32} MD step = 295038 step time: 00:00:00.050635 Performance: 461.238 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:15:12,626 INFO [main.py:637]
{rank 0/32} MD step = 295371 step time: 00:00:00.091048 Performance: 461.245 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:15:30,980 INFO [main.py:637]
{rank 0/32} MD step = 295704 step time: 00:00:00.050834 Performance: 461.255 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:15:49,337 INFO [main.py:637]
{rank 0/32} MD step = 296037 step time: 00:00:00.051083 Performance: 461.265 ns/day 0.052 hours/ns 17.796 steps/s 2022-02-08 00:16:07,693 INFO [main.py:637]
{rank 0/32} MD step = 296370 step time: 00:00:00.050901 Performance: 461.275 ns/day 0.052 hours/ns 17.796 steps/s 2022-02-08 00:16:22,430 INFO [main.py:637]
{rank 0/32} MD step = 296637 step time: 00:00:00.050846 Performance: 461.282 ns/day 0.052 hours/ns 17.796 steps/s 2022-02-08 00:16:23,987 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 296637 88991.1 323.42541 238309.39 169075 69234.382 34311.68 16160.889 18761.814 0.28461456 -0.0085144043 53.057648 142022.72 2022-02-08 00:16:27,695 INFO [main.py:637]
{rank 0/32} MD step = 296703 step time: 00:00:00.050693 Performance: 461.239 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:16:46,183 INFO [main.py:637]
{rank 0/32} MD step = 297036 step time: 00:00:00.051014 Performance: 461.245 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:17:04,575 INFO [main.py:637]
{rank 0/32} MD step = 297369 step time: 00:00:00.050713 Performance: 461.254 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:17:23,024 INFO [main.py:637]
{rank 0/32} MD step = 297702 step time: 00:00:00.050951 Performance: 461.261 ns/day 0.052 hours/ns 17.796 steps/s 2022-02-08 00:17:41,469 INFO [main.py:637]
{rank 0/32} MD step = 298035 step time: 00:00:00.050998 Performance: 461.269 ns/day 0.052 hours/ns 17.796 steps/s 2022-02-08 00:17:59,912 INFO [main.py:637]
{rank 0/32} MD step = 298368 step time: 00:00:00.054963 Performance: 461.276 ns/day 0.052 hours/ns 17.796 steps/s 2022-02-08 00:18:18,397 INFO [main.py:637]
{rank 0/32} MD step = 298701 step time: 00:00:00.092245 Performance: 461.282 ns/day 0.052 hours/ns 17.796 steps/s 2022-02-08 00:18:36,839 INFO [main.py:637]
{rank 0/32} MD step = 299034 step time: 00:00:00.051088 Performance: 461.290 ns/day 0.052 hours/ns 17.797 steps/s 2022-02-08 00:18:56,436 INFO [main.py:637]
{rank 0/32} MD step = 299367 step time: 00:00:00.531661 Performance: 461.265 ns/day 0.052 hours/ns 17.796 steps/s 2022-02-08 00:19:15,153 INFO [main.py:637]
{rank 0/32} MD step = 299700 step time: 00:00:00.051219 Performance: 461.265 ns/day 0.052 hours/ns 17.796 steps/s 2022-02-08 00:19:30,126 INFO [main.py:637]
{rank 0/32} MD step = 299970 step time: 00:00:00.050882 Performance: 461.271 ns/day 0.052 hours/ns 17.796 steps/s 2022-02-08 00:19:31,473 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 299970 89991 320.96652 237564.97 167789.59 69775.376 34270.082 16724.883 18780.41 0.29951477 0.0048751831 53.705017 142476.65 2022-02-08 00:19:35,559 INFO [main.py:637]
{rank 0/32} MD step = 300033 step time: 00:00:00.050772 Performance: 461.219 ns/day 0.052 hours/ns 17.794 steps/s 2022-02-08 00:19:53,997 INFO [main.py:637]
{rank 0/32} MD step = 300366 step time: 00:00:00.051194 Performance: 461.226 ns/day 0.052 hours/ns 17.794 steps/s 2022-02-08 00:20:12,425 INFO [main.py:637]
{rank 0/32} MD step = 300699 step time: 00:00:00.050690 Performance: 461.234 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:20:30,852 INFO [main.py:637]
{rank 0/32} MD step = 301032 step time: 00:00:00.051129 Performance: 461.242 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:20:49,280 INFO [main.py:637]
{rank 0/32} MD step = 301365 step time: 00:00:00.050349 Performance: 461.250 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:21:07,661 INFO [main.py:637]
{rank 0/32} MD step = 301698 step time: 00:00:00.050664 Performance: 461.259 ns/day 0.052 hours/ns 17.795 steps/s 2022-02-08 00:21:26,055 INFO [main.py:637]
{rank 0/32} MD step = 302031 step time: 00:00:00.091162 Performance: 461.267 ns/day 0.052 hours/ns 17.796 steps/s 2022-02-08 00:21:44,393 INFO [main.py:637]
{rank 0/32} MD step = 302364 step time: 00:00:00.050692 Performance: 461.278 ns/day 0.052 hours/ns 17.796 steps/s 2022-02-08 00:22:02,721 INFO [main.py:637]
{rank 0/32} MD step = 302697 step time: 00:00:00.050780 Performance: 461.288 ns/day 0.052 hours/ns 17.797 steps/s 2022-02-08 00:22:21,009 INFO [main.py:637]
{rank 0/32} MD step = 303030 step time: 00:00:00.050684 Performance: 461.300 ns/day 0.052 hours/ns 17.797 steps/s 2022-02-08 00:22:36,017 INFO [main.py:637]
{rank 0/32} MD step = 303303 step time: 00:00:00.050401 Performance: 461.309 ns/day 0.052 hours/ns 17.797 steps/s 2022-02-08 00:22:36,852 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 303303 90990.9 325.25445 239412.28 170031.16 69381.12 33843.109 16449.994 19088.016 0.29718018 -0.019226074 54.173309 142861.54 2022-02-08 00:22:40,129 INFO [main.py:637]
{rank 0/32} MD step = 303363 step time: 00:00:00.050618 Performance: 461.288 ns/day 0.052 hours/ns 17.797 steps/s 2022-02-08 00:22:58,406 INFO [main.py:637]
{rank 0/32} MD step = 303696 step time: 00:00:00.050614 Performance: 461.300 ns/day 0.052 hours/ns 17.797 steps/s 2022-02-08 00:23:16,694 INFO [main.py:637]
{rank 0/32} MD step = 304029 step time: 00:00:00.050781 Performance: 461.312 ns/day 0.052 hours/ns 17.798 steps/s 2022-02-08 00:23:35,022 INFO [main.py:637]
{rank 0/32} MD step = 304362 step time: 00:00:00.050582 Performance: 461.322 ns/day 0.052 hours/ns 17.798 steps/s 2022-02-08 00:23:53,262 INFO [main.py:637]
{rank 0/32} MD step = 304695 step time: 00:00:00.050595 Performance: 461.335 ns/day 0.052 hours/ns 17.798 steps/s 2022-02-08 00:24:12,247 INFO [main.py:637]
{rank 0/32} MD step = 305028 step time: 00:00:00.050732 Performance: 461.327 ns/day 0.052 hours/ns 17.798 steps/s 2022-02-08 00:24:30,596 INFO [main.py:637]
{rank 0/32} MD step = 305361 step time: 00:00:00.091550 Performance: 461.337 ns/day 0.052 hours/ns 17.798 steps/s 2022-02-08 00:24:48,938 INFO [main.py:637]
{rank 0/32} MD step = 305694 step time: 00:00:00.050924 Performance: 461.347 ns/day 0.052 hours/ns 17.799 steps/s 2022-02-08 00:25:07,289 INFO [main.py:637]
{rank 0/32} MD step = 306027 step time: 00:00:00.050894 Performance: 461.356 ns/day 0.052 hours/ns 17.799 steps/s 2022-02-08 00:25:25,617 INFO [main.py:637]
{rank 0/32} MD step = 306360 step time: 00:00:00.050849 Performance: 461.367 ns/day 0.052 hours/ns 17.800 steps/s 2022-02-08 00:25:40,808 INFO [main.py:637]
{rank 0/32} MD step = 306636 step time: 00:00:00.050895 Performance: 461.375 ns/day 0.052 hours/ns 17.800 steps/s 2022-02-08 00:25:42,022 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 306636 91990.8 322.75465 237699.45 168724.36 68975.094 34031.797 16504.658 18438.639 0.31578827 -0.011398315 54.617226 143254.21 2022-02-08 00:25:45,142 INFO [main.py:637]
{rank 0/32} MD step = 306693 step time: 00:00:00.050915 Performance: 461.345 ns/day 0.052 hours/ns 17.799 steps/s 2022-02-08 00:26:03,453 INFO [main.py:637]
{rank 0/32} MD step = 307026 step time: 00:00:00.051001 Performance: 461.355 ns/day 0.052 hours/ns 17.799 steps/s 2022-02-08 00:26:21,777 INFO [main.py:637]
{rank 0/32} MD step = 307359 step time: 00:00:00.050576 Performance: 461.366 ns/day 0.052 hours/ns 17.800 steps/s 2022-02-08 00:26:40,141 INFO [main.py:637]
{rank 0/32} MD step = 307692 step time: 00:00:00.051118 Performance: 461.375 ns/day 0.052 hours/ns 17.800 steps/s 2022-02-08 00:26:58,430 INFO [main.py:637]
{rank 0/32} MD step = 308025 step time: 00:00:00.050494 Performance: 461.386 ns/day 0.052 hours/ns 17.800 steps/s 2022-02-08 00:27:16,684 INFO [main.py:637]
{rank 0/32} MD step = 308358 step time: 00:00:00.050288 Performance: 461.398 ns/day 0.052 hours/ns 17.801 steps/s 2022-02-08 00:27:34,955 INFO [main.py:637]
{rank 0/32} MD step = 308691 step time: 00:00:00.090979 Performance: 461.410 ns/day 0.052 hours/ns 17.801 steps/s 2022-02-08 00:27:53,231 INFO [main.py:637]
{rank 0/32} MD step = 309024 step time: 00:00:00.050296 Performance: 461.421 ns/day 0.052 hours/ns 17.802 steps/s 2022-02-08 00:28:11,472 INFO [main.py:637]
{rank 0/32} MD step = 309357 step time: 00:00:00.050618 Performance: 461.433 ns/day 0.052 hours/ns 17.802 steps/s 2022-02-08 00:28:29,665 INFO [main.py:637]
{rank 0/32} MD step = 309690 step time: 00:00:00.050291 Performance: 461.447 ns/day 0.052 hours/ns 17.803 steps/s 2022-02-08 00:28:44,928 INFO [main.py:637]
{rank 0/32} MD step = 309969 step time: 00:00:00.050497 Performance: 461.458 ns/day 0.052 hours/ns 17.803 steps/s 2022-02-08 00:28:46,222 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 309969 92990.7 325.21097 238613.05 170008.43 68604.619 33944.488 16422.413 18237.717 0.34799194 0.02671051 55.272629 143736.86 2022-02-08 00:28:49,964 INFO [main.py:637]
{rank 0/32} MD step = 310023 step time: 00:00:00.050401 Performance: 461.405 ns/day 0.052 hours/ns 17.801 steps/s 2022-02-08 00:29:09,068 INFO [main.py:637]
{rank 0/32} MD step = 310356 step time: 00:00:00.050657 Performance: 461.394 ns/day 0.052 hours/ns 17.801 steps/s 2022-02-08 00:29:27,353 INFO [main.py:637]
{rank 0/32} MD step = 310689 step time: 00:00:00.050207 Performance: 461.405 ns/day 0.052 hours/ns 17.801 steps/s 2022-02-08 00:29:45,717 INFO [main.py:637]
{rank 0/32} MD step = 311022 step time: 00:00:00.052472 Performance: 461.415 ns/day 0.052 hours/ns 17.801 steps/s 2022-02-08 00:30:04,085 INFO [main.py:637]
{rank 0/32} MD step = 311355 step time: 00:00:00.050731 Performance: 461.423 ns/day 0.052 hours/ns 17.802 steps/s 2022-02-08 00:30:22,382 INFO [main.py:637]
{rank 0/32} MD step = 311688 step time: 00:00:00.050355 Performance: 461.434 ns/day 0.052 hours/ns 17.802 steps/s 2022-02-08 00:30:40,670 INFO [main.py:637]
{rank 0/32} MD step = 312021 step time: 00:00:00.090262 Performance: 461.445 ns/day 0.052 hours/ns 17.803 steps/s 2022-02-08 00:30:58,866 INFO [main.py:637]
{rank 0/32} MD step = 312354 step time: 00:00:00.050522 Performance: 461.459 ns/day 0.052 hours/ns 17.803 steps/s 2022-02-08 00:31:17,113 INFO [main.py:637]
{rank 0/32} MD step = 312687 step time: 00:00:00.050410 Performance: 461.471 ns/day 0.052 hours/ns 17.804 steps/s 2022-02-08 00:31:35,357 INFO [main.py:637]
{rank 0/32} MD step = 313020 step time: 00:00:00.050439 Performance: 461.483 ns/day 0.052 hours/ns 17.804 steps/s 2022-02-08 00:31:50,821 INFO [main.py:637]
{rank 0/32} MD step = 313302 step time: 00:00:00.050318 Performance: 461.493 ns/day 0.052 hours/ns 17.804 steps/s 2022-02-08 00:31:51,619 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 313302 93990.6 322.34412 237709 168509.75 69199.258 34233.891 16520.421 18444.947 0.33467102 0.047241211 55.739273 144243.88 2022-02-08 00:31:54,413 INFO [main.py:637]
{rank 0/32} MD step = 313353 step time: 00:00:00.050897 Performance: 461.473 ns/day 0.052 hours/ns 17.804 steps/s 2022-02-08 00:32:12,707 INFO [main.py:637]
{rank 0/32} MD step = 313686 step time: 00:00:00.050671 Performance: 461.484 ns/day 0.052 hours/ns 17.804 steps/s 2022-02-08 00:32:30,996 INFO [main.py:637]
{rank 0/32} MD step = 314019 step time: 00:00:00.050392 Performance: 461.495 ns/day 0.052 hours/ns 17.805 steps/s 2022-02-08 00:32:49,330 INFO [main.py:637]
{rank 0/32} MD step = 314352 step time: 00:00:00.050762 Performance: 461.505 ns/day 0.052 hours/ns 17.805 steps/s 2022-02-08 00:33:07,611 INFO [main.py:637]
{rank 0/32} MD step = 314685 step time: 00:00:00.050507 Performance: 461.516 ns/day 0.052 hours/ns 17.805 steps/s 2022-02-08 00:33:26,463 INFO [main.py:637]
{rank 0/32} MD step = 315018 step time: 00:00:00.050297 Performance: 461.512 ns/day 0.052 hours/ns 17.805 steps/s 2022-02-08 00:33:44,774 INFO [main.py:637]
{rank 0/32} MD step = 315351 step time: 00:00:00.090781 Performance: 461.522 ns/day 0.052 hours/ns 17.806 steps/s 2022-02-08 00:34:03,091 INFO [main.py:637]
{rank 0/32} MD step = 315684 step time: 00:00:00.050552 Performance: 461.532 ns/day 0.052 hours/ns 17.806 steps/s 2022-02-08 00:34:21,373 INFO [main.py:637]
{rank 0/32} MD step = 316017 step time: 00:00:00.050755 Performance: 461.543 ns/day 0.052 hours/ns 17.806 steps/s 2022-02-08 00:34:39,648 INFO [main.py:637]
{rank 0/32} MD step = 316350 step time: 00:00:00.050973 Performance: 461.554 ns/day 0.052 hours/ns 17.807 steps/s 2022-02-08 00:34:55,320 INFO [main.py:637]
{rank 0/32} MD step = 316635 step time: 00:00:00.051695 Performance: 461.563 ns/day 0.052 hours/ns 17.807 steps/s 2022-02-08 00:34:56,335 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 316635 94990.5 321.39691 236830.48 168014.58 68815.898 33957.922 16255.392 18602.585 0.33906555 0.038452148 56.151535 144634.77 2022-02-08 00:34:58,944 INFO [main.py:637]
{rank 0/32} MD step = 316683 step time: 00:00:00.050728 Performance: 461.539 ns/day 0.052 hours/ns 17.806 steps/s 2022-02-08 00:35:17,290 INFO [main.py:637]
{rank 0/32} MD step = 317016 step time: 00:00:00.051113 Performance: 461.548 ns/day 0.052 hours/ns 17.807 steps/s 2022-02-08 00:35:35,618 INFO [main.py:637]
{rank 0/32} MD step = 317349 step time: 00:00:00.051047 Performance: 461.557 ns/day 0.052 hours/ns 17.807 steps/s 2022-02-08 00:35:53,956 INFO [main.py:637]
{rank 0/32} MD step = 317682 step time: 00:00:00.050686 Performance: 461.567 ns/day 0.052 hours/ns 17.807 steps/s 2022-02-08 00:36:12,253 INFO [main.py:637]
{rank 0/32} MD step = 318015 step time: 00:00:00.050539 Performance: 461.577 ns/day 0.052 hours/ns 17.808 steps/s 2022-02-08 00:36:30,557 INFO [main.py:637]
{rank 0/32} MD step = 318348 step time: 00:00:00.051013 Performance: 461.587 ns/day 0.052 hours/ns 17.808 steps/s 2022-02-08 00:36:48,878 INFO [main.py:637]
{rank 0/32} MD step = 318681 step time: 00:00:00.090985 Performance: 461.597 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-08 00:37:07,188 INFO [main.py:637]
{rank 0/32} MD step = 319014 step time: 00:00:00.050797 Performance: 461.607 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-08 00:37:25,464 INFO [main.py:637]
{rank 0/32} MD step = 319347 step time: 00:00:00.050542 Performance: 461.618 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-08 00:37:43,703 INFO [main.py:637]
{rank 0/32} MD step = 319680 step time: 00:00:00.050417 Performance: 461.630 ns/day 0.052 hours/ns 17.810 steps/s 2022-02-08 00:37:59,537 INFO [main.py:637]
{rank 0/32} MD step = 319968 step time: 00:00:00.050589 Performance: 461.639 ns/day 0.052 hours/ns 17.810 steps/s 2022-02-08 00:38:00,345 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 319968 95990.4 321.93632 237725.79 168296.56 69429.232 34326.406 16409.886 18692.939 0.356987 0.069213867 56.714893 145072.64 2022-02-08 00:38:03,450 INFO [main.py:637]
{rank 0/32} MD step = 320013 step time: 00:00:00.050416 Performance: 461.603 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-08 00:38:21,734 INFO [main.py:637]
{rank 0/32} MD step = 320346 step time: 00:00:00.051289 Performance: 461.614 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-08 00:38:40,062 INFO [main.py:637]
{rank 0/32} MD step = 320679 step time: 00:00:00.050780 Performance: 461.623 ns/day 0.052 hours/ns 17.810 steps/s 2022-02-08 00:38:59,629 INFO [main.py:637]
{rank 0/32} MD step = 321012 step time: 00:00:00.050492 Performance: 461.601 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-08 00:39:18,285 INFO [main.py:637]
{rank 0/32} MD step = 321345 step time: 00:00:00.050888 Performance: 461.602 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-08 00:39:36,653 INFO [main.py:637]
{rank 0/32} MD step = 321678 step time: 00:00:00.051127 Performance: 461.610 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-08 00:39:55,036 INFO [main.py:637]
{rank 0/32} MD step = 322011 step time: 00:00:00.091280 Performance: 461.618 ns/day 0.052 hours/ns 17.809 steps/s 2022-02-08 00:40:13,406 INFO [main.py:637]
{rank 0/32} MD step = 322344 step time: 00:00:00.051094 Performance: 461.627 ns/day 0.052 hours/ns 17.810 steps/s 2022-02-08 00:40:31,861 INFO [main.py:637]
{rank 0/32} MD step = 322677 step time: 00:00:00.050748 Performance: 461.633 ns/day 0.052 hours/ns 17.810 steps/s 2022-02-08 00:40:50,174 INFO [main.py:637]
{rank 0/32} MD step = 323010 step time: 00:00:00.050424 Performance: 461.643 ns/day 0.052 hours/ns 17.810 steps/s 2022-02-08 00:41:06,276 INFO [main.py:637]
{rank 0/32} MD step = 323301 step time: 00:00:00.091078 Performance: 461.649 ns/day 0.052 hours/ns 17.811 steps/s 2022-02-08 00:41:07,164 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 323301 96990.3 325.39968 239671.17 170107.09 69564.083 33821.523 16763.344 18979.216 0.35149384 0.062072754 57.306747 145425.63 2022-02-08 00:41:09,496 INFO [main.py:637]
{rank 0/32} MD step = 323343 step time: 00:00:00.050948 Performance: 461.627 ns/day 0.052 hours/ns 17.810 steps/s 2022-02-08 00:41:28,002 INFO [main.py:637]
{rank 0/32} MD step = 323676 step time: 00:00:00.050649 Performance: 461.632 ns/day 0.052 hours/ns 17.810 steps/s 2022-02-08 00:41:46,332 INFO [main.py:637]
{rank 0/32} MD step = 324009 step time: 00:00:00.050912 Performance: 461.641 ns/day 0.052 hours/ns 17.810 steps/s 2022-02-08 00:42:04,714 INFO [main.py:637]
{rank 0/32} MD step = 324342 step time: 00:00:00.051037 Performance: 461.649 ns/day 0.052 hours/ns 17.811 steps/s 2022-02-08 00:42:23,052 INFO [main.py:637]
{rank 0/32} MD step = 324675 step time: 00:00:00.050659 Performance: 461.658 ns/day 0.052 hours/ns 17.811 steps/s 2022-02-08 00:42:41,991 INFO [main.py:637]
{rank 0/32} MD step = 325008 step time: 00:00:00.051182 Performance: 461.652 ns/day 0.052 hours/ns 17.811 steps/s 2022-02-08 00:43:00,366 INFO [main.py:637]
{rank 0/32} MD step = 325341 step time: 00:00:00.091411 Performance: 461.660 ns/day 0.052 hours/ns 17.811 steps/s 2022-02-08 00:43:18,701 INFO [main.py:637]
{rank 0/32} MD step = 325674 step time: 00:00:00.050874 Performance: 461.669 ns/day 0.052 hours/ns 17.811 steps/s 2022-02-08 00:43:36,968 INFO [main.py:637]
{rank 0/32} MD step = 326007 step time: 00:00:00.050674 Performance: 461.680 ns/day 0.052 hours/ns 17.812 steps/s 2022-02-08 00:43:55,264 INFO [main.py:637]
{rank 0/32} MD step = 326340 step time: 00:00:00.062342 Performance: 461.690 ns/day 0.052 hours/ns 17.812 steps/s 2022-02-08 00:44:11,457 INFO [main.py:637]
{rank 0/32} MD step = 326634 step time: 00:00:00.050856 Performance: 461.698 ns/day 0.052 hours/ns 17.812 steps/s 2022-02-08 00:44:12,490 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 326634 97990.2 324.72857 238649.35 169756.25 68893.1 33822.203 16661.623 18409.274 0.39396286 0.076972961 57.857025 145667.09 2022-02-08 00:44:14,597 INFO [main.py:637]
{rank 0/32} MD step = 326673 step time: 00:00:00.050794 Performance: 461.674 ns/day 0.052 hours/ns 17.811 steps/s 2022-02-08 00:44:32,892 INFO [main.py:637]
{rank 0/32} MD step = 327006 step time: 00:00:00.050880 Performance: 461.684 ns/day 0.052 hours/ns 17.812 steps/s 2022-02-08 00:44:51,152 INFO [main.py:637]
{rank 0/32} MD step = 327339 step time: 00:00:00.050669 Performance: 461.695 ns/day 0.052 hours/ns 17.812 steps/s 2022-02-08 00:45:09,503 INFO [main.py:637]
{rank 0/32} MD step = 327672 step time: 00:00:00.051539 Performance: 461.704 ns/day 0.052 hours/ns 17.813 steps/s 2022-02-08 00:45:27,928 INFO [main.py:637]
{rank 0/32} MD step = 328005 step time: 00:00:00.051230 Performance: 461.710 ns/day 0.052 hours/ns 17.813 steps/s 2022-02-08 00:45:46,356 INFO [main.py:637]
{rank 0/32} MD step = 328338 step time: 00:00:00.050994 Performance: 461.717 ns/day 0.052 hours/ns 17.813 steps/s 2022-02-08 00:46:04,788 INFO [main.py:637]
{rank 0/32} MD step = 328671 step time: 00:00:00.092084 Performance: 461.724 ns/day 0.052 hours/ns 17.813 steps/s 2022-02-08 00:46:23,205 INFO [main.py:637]
{rank 0/32} MD step = 329004 step time: 00:00:00.051210 Performance: 461.731 ns/day 0.052 hours/ns 17.814 steps/s 2022-02-08 00:46:41,576 INFO [main.py:637]
{rank 0/32} MD step = 329337 step time: 00:00:00.050649 Performance: 461.739 ns/day 0.052 hours/ns 17.814 steps/s 2022-02-08 00:46:59,866 INFO [main.py:637]
{rank 0/32} MD step = 329670 step time: 00:00:00.050587 Performance: 461.749 ns/day 0.052 hours/ns 17.814 steps/s 2022-02-08 00:47:16,193 INFO [main.py:637]
{rank 0/32} MD step = 329967 step time: 00:00:00.050741 Performance: 461.757 ns/day 0.052 hours/ns 17.815 steps/s 2022-02-08 00:47:16,883 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 329967 98990.1 324.16749 238812.96 169462.94 69350.017 34078.523 16356.956 18914.537 0.40965271 0.085968018 58.320305 146154.66 2022-02-08 00:47:19,430 INFO [main.py:637]
{rank 0/32} MD step = 330003 step time: 00:00:00.050377 Performance: 461.727 ns/day 0.052 hours/ns 17.814 steps/s 2022-02-08 00:47:37,759 INFO [main.py:637]
{rank 0/32} MD step = 330336 step time: 00:00:00.051555 Performance: 461.736 ns/day 0.052 hours/ns 17.814 steps/s 2022-02-08 00:47:56,067 INFO [main.py:637]
{rank 0/32} MD step = 330669 step time: 00:00:00.050555 Performance: 461.746 ns/day 0.052 hours/ns 17.814 steps/s 2022-02-08 00:48:14,436 INFO [main.py:637]
{rank 0/32} MD step = 331002 step time: 00:00:00.050757 Performance: 461.754 ns/day 0.052 hours/ns 17.815 steps/s 2022-02-08 00:48:32,724 INFO [main.py:637]
{rank 0/32} MD step = 331335 step time: 00:00:00.051362 Performance: 461.764 ns/day 0.052 hours/ns 17.815 steps/s 2022-02-08 00:48:51,258 INFO [main.py:637]
{rank 0/32} MD step = 331668 step time: 00:00:00.050758 Performance: 461.768 ns/day 0.052 hours/ns 17.815 steps/s 2022-02-08 00:49:10,091 INFO [main.py:637]
{rank 0/32} MD step = 332001 step time: 00:00:00.090969 Performance: 461.764 ns/day 0.052 hours/ns 17.815 steps/s 2022-02-08 00:49:28,357 INFO [main.py:637]
{rank 0/32} MD step = 332334 step time: 00:00:00.054811 Performance: 461.775 ns/day 0.052 hours/ns 17.815 steps/s 2022-02-08 00:49:46,633 INFO [main.py:637]
{rank 0/32} MD step = 332667 step time: 00:00:00.050940 Performance: 461.785 ns/day 0.052 hours/ns 17.816 steps/s 2022-02-08 00:50:04,919 INFO [main.py:637]
{rank 0/32} MD step = 333000 step time: 00:00:00.050694 Performance: 461.795 ns/day 0.052 hours/ns 17.816 steps/s 2022-02-08 00:50:21,412 INFO [main.py:637]
{rank 0/32} MD step = 333300 step time: 00:00:00.050961 Performance: 461.804 ns/day 0.052 hours/ns 17.816 steps/s 2022-02-08 00:50:22,328 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 333300 99990 324.22509 239048.48 169493.05 69555.428 34204.523 16693.907 18656.997 0.39385986 0.087341309 58.86145 146547.38 2022-02-08 00:50:24,104 INFO [main.py:971]
{rank 0/32} Elapsed time: 05:11:55.514316 Setup time: 00:00:05.383667 MD loop time: 05:11:50.130649 2022-02-08 00:50:24,789 INFO [file_io.py:436] {rank 0/32} step time temperature total E kinetic E potential E field E bond E angle E total Px total Py total Pz ΔH tilde 333332 99999.6 325.78831 239325.55 170310.24 69015.304 34082.234 16454.575 18478.495 0.39056396 0.09022522 58.852798 146502.8