2023-02-11 23:14:18,591 INFO [configure_runtime.py:131] {rank 0/100} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ Version 1.0.8 Please read and cite accordingly the references below: [1] Milano, G.; Kawakatsu, T. Hybrid particle-field molecular dynamics simulations for dense polymer systems. J. Chem. Phys. 2009, 130, 214106. [2] Bore, S. L.; Cascella, M. Hamiltonian and alias-free hybrid particle–field molecular dynamics. J. Chem. Phys. 2020, 153, 094106. [3] Kolli, H. B.; De Nicola, A.; Bore, S. L.; Schäfer, K.; Diezemann, G.; Gauss, J.; Kawakatsu, T.;Lu, Z.-Y.; Zhu, Y.-L.; Milano, G.; Cascella, M. Hybrid Particle-Field Molecular DynamicsSimulations of Charged Amphiphiles in an Aqueous Environment. J. Chem. Theory Comput. 2018, 14, 4928–4937. [4] Bore, S. L.; Milano, G.; Cascella, M. Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains. J. Chem. Theory Comput. 2018, 14, 1120–1130. [5] Periole, X.; Cavalli, M.; Marrink, S. J.; Ceruso, M. A. Combining an elastic network with a coarse-grained molecular force field: structure, dynamics, and intermolecular recognition. J. Chem. Theory Comput. 2009, 5.9, 2531-2543. 2023-02-11 23:14:18,592 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.41/T=180/config.tomli as .toml 2023-02-11 23:14:18,623 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.41/T=180/config.tomli as .toml file 2023-02-11 23:14:18,623 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/554457/out_tempseries_test/a=6.41/T=180/config.tomli -------------------------------------------------- n_steps: 100000 time_step: 0.2 mesh_size: [200, 200, 200] sigma: 0 kappa: 1000000 box_size: [8.333, 8.333, 8.333] n_print: 500 tau: 0.01 start_temperature: 180 target_temperature: 180 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/users/samiransen23/554457/out_tempseries_test/a=6.41/T=180/config.tomli name: monoatomic fcc lattice tags: ['mono', 'crystal', 'lattice'] n_particles: 8788 max_molecule_size: 1 n_flush: 4 thermostat_work: 0.0 initial_energy: None cancel_com_momentum: False coulombtype: None convergence_type: None pol_mixing: None dielectric_const: None conv_crit: None dielectric_type: [] squaregradient: False rho0: None a: None pressure: False barostat: None barostat_type: None tau_p: None n_b: None m: [] filter: lj command_line_full: /cluster/work/users/samiransen23/554457/hymd/__main__.py out_tempseries_test/a=6.41/T=180/config.tomli out_tempseries_test/a=6.41/T=180/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.41/T=180 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-11 23:14:18,708 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-11 23:14:18,728 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 19728.223092395998, actual kinetic energy generated: 19728.223886032105 2023-02-11 23:14:19,008 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-11 23:14:20,466 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 180 -19174 19728 -38902 -38902 7.6195e-05 0.00019049 0.00022858 1.9049e-05 2023-02-11 23:14:20,467 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-11 23:14:22,681 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020388 Performance: 788.266 ns/day 0.030 hours/ns 45.617 steps/s 2023-02-11 23:14:24,765 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.022314 Performance: 808.029 ns/day 0.030 hours/ns 46.761 steps/s 2023-02-11 23:14:26,814 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.020361 Performance: 819.472 ns/day 0.029 hours/ns 47.423 steps/s 2023-02-11 23:14:28,854 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020253 Performance: 826.200 ns/day 0.029 hours/ns 47.812 steps/s 2023-02-11 23:14:30,895 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.020383 Performance: 830.201 ns/day 0.029 hours/ns 48.044 steps/s 2023-02-11 23:14:31,494 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 178.49 -5878.3 19563 -25441 -25441 0.0085529 -0.0012953 0.0080385 4053.6 2023-02-11 23:14:33,598 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.020273 Performance: 790.860 ns/day 0.030 hours/ns 45.767 steps/s 2023-02-11 23:14:35,635 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.020626 Performance: 798.570 ns/day 0.030 hours/ns 46.214 steps/s 2023-02-11 23:14:37,673 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020323 Performance: 804.440 ns/day 0.030 hours/ns 46.553 steps/s 2023-02-11 23:14:39,723 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.020419 Performance: 808.535 ns/day 0.030 hours/ns 46.790 steps/s 2023-02-11 23:14:41,796 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020816 Performance: 810.963 ns/day 0.030 hours/ns 46.931 steps/s 2023-02-11 23:14:42,449 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 178.97 -5899.3 19615 -25515 -25515 0.016877 0.0052193 0.0026668 7649.8 2023-02-11 23:14:44,502 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020281 Performance: 791.560 ns/day 0.030 hours/ns 45.808 steps/s 2023-02-11 23:14:46,536 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020291 Performance: 796.068 ns/day 0.030 hours/ns 46.069 steps/s 2023-02-11 23:14:48,574 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020620 Performance: 799.845 ns/day 0.030 hours/ns 46.287 steps/s 2023-02-11 23:14:50,610 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.020262 Performance: 803.141 ns/day 0.030 hours/ns 46.478 steps/s 2023-02-11 23:14:52,666 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020537 Performance: 805.517 ns/day 0.030 hours/ns 46.616 steps/s 2023-02-11 23:14:53,254 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 182.92 -5484.9 20049 -25534 -25534 0.021487 0.011629 0.0030097 11400 2023-02-11 23:14:55,339 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020324 Performance: 793.321 ns/day 0.030 hours/ns 45.910 steps/s 2023-02-11 23:14:57,376 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020542 Performance: 796.356 ns/day 0.030 hours/ns 46.085 steps/s 2023-02-11 23:14:59,412 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020349 Performance: 799.103 ns/day 0.030 hours/ns 46.244 steps/s 2023-02-11 23:15:01,447 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020358 Performance: 801.586 ns/day 0.030 hours/ns 46.388 steps/s 2023-02-11 23:15:03,512 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.020284 Performance: 803.278 ns/day 0.030 hours/ns 46.486 steps/s 2023-02-11 23:15:04,107 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 178.42 -6186.1 19555 -25741 -25741 0.027202 0.020563 -0.001181 14952 2023-02-11 23:15:06,256 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020245 Performance: 792.877 ns/day 0.030 hours/ns 45.884 steps/s 2023-02-11 23:15:08,294 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020427 Performance: 795.226 ns/day 0.030 hours/ns 46.020 steps/s 2023-02-11 23:15:10,336 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.020352 Performance: 797.303 ns/day 0.030 hours/ns 46.140 steps/s 2023-02-11 23:15:12,402 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.021608 Performance: 798.858 ns/day 0.030 hours/ns 46.230 steps/s 2023-02-11 23:15:14,448 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020356 Performance: 800.603 ns/day 0.030 hours/ns 46.331 steps/s 2023-02-11 23:15:15,223 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 180.14 -5981.9 19743 -25725 -25725 0.030592 0.023935 -0.0015287 18609 2023-02-11 23:15:17,250 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020484 Performance: 791.526 ns/day 0.030 hours/ns 45.806 steps/s 2023-02-11 23:15:19,291 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.020289 Performance: 793.434 ns/day 0.030 hours/ns 45.916 steps/s 2023-02-11 23:15:21,337 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.020410 Performance: 795.157 ns/day 0.030 hours/ns 46.016 steps/s 2023-02-11 23:15:23,398 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020439 Performance: 796.566 ns/day 0.030 hours/ns 46.098 steps/s 2023-02-11 23:15:25,442 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.020371 Performance: 798.107 ns/day 0.030 hours/ns 46.187 steps/s 2023-02-11 23:15:26,321 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 181.42 -5450.2 19884 -25334 -25334 0.039812 0.027983 -0.0025811 22363 2023-02-11 23:15:28,355 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020356 Performance: 789.318 ns/day 0.030 hours/ns 45.678 steps/s 2023-02-11 23:15:30,420 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.020475 Performance: 790.721 ns/day 0.030 hours/ns 45.759 steps/s 2023-02-11 23:15:32,491 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020382 Performance: 791.969 ns/day 0.030 hours/ns 45.832 steps/s 2023-02-11 23:15:34,535 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.020435 Performance: 793.444 ns/day 0.030 hours/ns 45.917 steps/s 2023-02-11 23:15:36,579 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.020449 Performance: 794.846 ns/day 0.030 hours/ns 45.998 steps/s 2023-02-11 23:15:37,120 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 182.34 -5762.7 19985 -25748 -25748 0.047593 0.034211 -0.00057146 26113 2023-02-11 23:15:39,390 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020478 Performance: 788.425 ns/day 0.030 hours/ns 45.626 steps/s 2023-02-11 23:15:41,437 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020352 Performance: 789.838 ns/day 0.030 hours/ns 45.708 steps/s 2023-02-11 23:15:43,511 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.020372 Performance: 790.921 ns/day 0.030 hours/ns 45.771 steps/s 2023-02-11 23:15:45,557 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.020538 Performance: 792.210 ns/day 0.030 hours/ns 45.846 steps/s 2023-02-11 23:15:47,604 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020574 Performance: 793.425 ns/day 0.030 hours/ns 45.916 steps/s 2023-02-11 23:15:48,455 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 179.39 -5747.9 19662 -25410 -25410 0.050612 0.042907 -0.0063242 29867 2023-02-11 23:15:50,503 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.020380 Performance: 787.072 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-11 23:15:52,569 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020531 Performance: 788.179 ns/day 0.030 hours/ns 45.612 steps/s 2023-02-11 23:15:54,615 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020427 Performance: 789.409 ns/day 0.030 hours/ns 45.683 steps/s 2023-02-11 23:15:56,660 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020439 Performance: 790.588 ns/day 0.030 hours/ns 45.752 steps/s 2023-02-11 23:15:58,705 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020432 Performance: 791.718 ns/day 0.030 hours/ns 45.817 steps/s 2023-02-11 23:15:59,504 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 182.19 -5523.1 19968 -25491 -25491 0.062156 0.048479 -0.010124 33405 2023-02-11 23:16:01,545 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020420 Performance: 786.574 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-11 23:16:03,618 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020444 Performance: 787.516 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-11 23:16:05,670 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.020564 Performance: 788.577 ns/day 0.030 hours/ns 45.635 steps/s 2023-02-11 23:16:07,725 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020466 Performance: 789.583 ns/day 0.030 hours/ns 45.693 steps/s 2023-02-11 23:16:09,770 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.020426 Performance: 790.619 ns/day 0.030 hours/ns 45.753 steps/s 2023-02-11 23:16:10,449 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 1000 182.28 -5756.5 19979 -25735 -25735 0.062842 0.058375 -0.012382 37157 2023-02-11 23:16:12,512 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020406 Performance: 786.691 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-11 23:16:14,563 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020506 Performance: 787.696 ns/day 0.030 hours/ns 45.584 steps/s 2023-02-11 23:16:16,620 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020593 Performance: 788.622 ns/day 0.030 hours/ns 45.638 steps/s 2023-02-11 23:16:18,673 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020417 Performance: 789.545 ns/day 0.030 hours/ns 45.691 steps/s 2023-02-11 23:16:20,716 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020442 Performance: 790.499 ns/day 0.030 hours/ns 45.746 steps/s 2023-02-11 23:16:21,277 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 1100 181.62 -5771 19906 -25677 -25677 0.067532 0.066308 -0.010096 40772 2023-02-11 23:16:23,415 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020452 Performance: 787.201 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-11 23:16:25,462 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.020637 Performance: 788.137 ns/day 0.030 hours/ns 45.610 steps/s 2023-02-11 23:16:27,511 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020508 Performance: 789.028 ns/day 0.030 hours/ns 45.661 steps/s 2023-02-11 23:16:29,559 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.020478 Performance: 789.896 ns/day 0.030 hours/ns 45.712 steps/s 2023-02-11 23:16:31,608 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.020433 Performance: 790.732 ns/day 0.030 hours/ns 45.760 steps/s 2023-02-11 23:16:33,051 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 1200 178.68 -5792.4 19583 -25376 -25376 0.076347 0.068594 -0.01242 44756 2023-02-11 23:16:35,098 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020447 Performance: 783.065 ns/day 0.031 hours/ns 45.316 steps/s 2023-02-11 23:16:37,144 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020527 Performance: 783.989 ns/day 0.031 hours/ns 45.370 steps/s 2023-02-11 23:16:39,188 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020368 Performance: 784.891 ns/day 0.031 hours/ns 45.422 steps/s 2023-02-11 23:16:41,235 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.020569 Performance: 785.754 ns/day 0.031 hours/ns 45.472 steps/s 2023-02-11 23:16:43,304 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.020444 Performance: 786.472 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-11 23:16:44,011 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 1300 179.91 -5936.1 19718 -25654 -25654 0.080614 0.072404 -0.014248 48340 2023-02-11 23:16:46,066 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.020456 Performance: 783.421 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-11 23:16:48,111 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020576 Performance: 784.272 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-11 23:16:50,158 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.020582 Performance: 785.092 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-11 23:16:52,221 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.022216 Performance: 785.805 ns/day 0.031 hours/ns 45.475 steps/s 2023-02-11 23:16:54,279 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020377 Performance: 786.525 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-11 23:16:55,050 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 1400 178.85 -5730.1 19603 -25333 -25333 0.092424 0.076938 -0.017277 52219 2023-02-11 23:16:57,215 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020365 Performance: 782.819 ns/day 0.031 hours/ns 45.302 steps/s 2023-02-11 23:16:59,261 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020338 Performance: 783.613 ns/day 0.031 hours/ns 45.348 steps/s 2023-02-11 23:17:01,308 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.021294 Performance: 784.385 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-11 23:17:03,377 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020574 Performance: 785.029 ns/day 0.031 hours/ns 45.430 steps/s 2023-02-11 23:17:05,423 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020434 Performance: 785.769 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-11 23:17:06,084 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 1500 176.31 -6187.7 19324 -25512 -25512 0.10362 0.086672 -0.019811 55921 2023-02-11 23:17:08,159 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020391 Performance: 783.252 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-11 23:17:10,204 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.020380 Performance: 783.997 ns/day 0.031 hours/ns 45.370 steps/s 2023-02-11 23:17:12,267 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.021935 Performance: 784.639 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-11 23:17:14,326 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020504 Performance: 785.287 ns/day 0.031 hours/ns 45.445 steps/s 2023-02-11 23:17:16,373 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.020473 Performance: 785.972 ns/day 0.031 hours/ns 45.484 steps/s 2023-02-11 23:17:17,043 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 1600 180.61 -5760.5 19795 -25556 -25556 0.1049 0.089567 -0.01882 59626 2023-02-11 23:17:19,089 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020418 Performance: 783.694 ns/day 0.031 hours/ns 45.353 steps/s 2023-02-11 23:17:21,155 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.020630 Performance: 784.298 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-11 23:17:23,223 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020419 Performance: 784.877 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-11 23:17:25,275 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020510 Performance: 785.515 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-11 23:17:27,323 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.020468 Performance: 786.151 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-11 23:17:28,623 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 1700 179.84 -5721.9 19711 -25433 -25433 0.11105 0.09611 -0.017449 63132 2023-02-11 23:17:30,674 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020375 Performance: 781.388 ns/day 0.031 hours/ns 45.219 steps/s 2023-02-11 23:17:32,744 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.020386 Performance: 781.960 ns/day 0.031 hours/ns 45.252 steps/s 2023-02-11 23:17:34,795 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020438 Performance: 782.600 ns/day 0.031 hours/ns 45.289 steps/s 2023-02-11 23:17:36,844 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.020502 Performance: 783.232 ns/day 0.031 hours/ns 45.326 steps/s 2023-02-11 23:17:38,894 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.020428 Performance: 783.850 ns/day 0.031 hours/ns 45.362 steps/s 2023-02-11 23:17:39,482 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 1800 178.12 -6138 19522 -25660 -25660 0.11667 0.10366 -0.015791 66947 2023-02-11 23:17:41,596 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020475 Performance: 781.913 ns/day 0.031 hours/ns 45.250 steps/s 2023-02-11 23:17:43,672 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020567 Performance: 782.425 ns/day 0.031 hours/ns 45.279 steps/s 2023-02-11 23:17:45,722 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020488 Performance: 783.032 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-11 23:17:47,769 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020364 Performance: 783.635 ns/day 0.031 hours/ns 45.349 steps/s 2023-02-11 23:17:49,817 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020296 Performance: 784.221 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-11 23:17:50,832 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 1900 182.42 -5722.6 19994 -25716 -25716 0.12869 0.10679 -0.015829 70747 2023-02-11 23:17:52,910 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020479 Performance: 780.939 ns/day 0.031 hours/ns 45.193 steps/s 2023-02-11 23:17:54,960 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020585 Performance: 781.530 ns/day 0.031 hours/ns 45.227 steps/s 2023-02-11 23:17:57,010 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020620 Performance: 782.112 ns/day 0.031 hours/ns 45.261 steps/s 2023-02-11 23:17:59,062 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020590 Performance: 782.677 ns/day 0.031 hours/ns 45.294 steps/s 2023-02-11 23:18:01,110 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.020482 Performance: 783.242 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-11 23:18:01,810 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 2000 177.43 -6197.1 19447 -25644 -25644 0.13426 0.1109 -0.014706 74418 2023-02-11 23:18:03,865 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.020537 Performance: 781.320 ns/day 0.031 hours/ns 45.215 steps/s 2023-02-11 23:18:05,914 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020427 Performance: 781.883 ns/day 0.031 hours/ns 45.248 steps/s 2023-02-11 23:18:07,964 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.020355 Performance: 782.433 ns/day 0.031 hours/ns 45.280 steps/s 2023-02-11 23:18:10,011 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020376 Performance: 782.982 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-11 23:18:12,079 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020289 Performance: 783.453 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-11 23:18:12,790 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 181.5 -5639.8 19893 -25533 -25533 0.13937 0.1169 -0.018944 78182 2023-02-11 23:18:14,822 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020489 Performance: 781.656 ns/day 0.031 hours/ns 45.235 steps/s 2023-02-11 23:18:16,869 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020607 Performance: 782.197 ns/day 0.031 hours/ns 45.266 steps/s 2023-02-11 23:18:18,917 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020584 Performance: 782.725 ns/day 0.031 hours/ns 45.297 steps/s 2023-02-11 23:18:20,967 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020482 Performance: 783.240 ns/day 0.031 hours/ns 45.326 steps/s 2023-02-11 23:18:23,043 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020256 Performance: 783.660 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-11 23:18:23,649 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 2200 181.77 -5548.2 19923 -25471 -25471 0.14456 0.12001 -0.020001 81900 2023-02-11 23:18:25,728 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020559 Performance: 782.127 ns/day 0.031 hours/ns 45.262 steps/s 2023-02-11 23:18:27,776 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020410 Performance: 782.638 ns/day 0.031 hours/ns 45.292 steps/s 2023-02-11 23:18:29,823 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020366 Performance: 783.143 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-11 23:18:31,870 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.020427 Performance: 783.639 ns/day 0.031 hours/ns 45.349 steps/s 2023-02-11 23:18:33,949 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.020731 Performance: 784.027 ns/day 0.031 hours/ns 45.372 steps/s 2023-02-11 23:18:34,590 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 2300 178.43 -5943.5 19556 -25500 -25500 0.14807 0.12699 -0.017677 85698 2023-02-11 23:18:36,747 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020400 Performance: 782.210 ns/day 0.031 hours/ns 45.267 steps/s 2023-02-11 23:18:38,794 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.020409 Performance: 782.702 ns/day 0.031 hours/ns 45.295 steps/s 2023-02-11 23:18:40,842 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020479 Performance: 783.183 ns/day 0.031 hours/ns 45.323 steps/s 2023-02-11 23:18:42,914 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.020477 Performance: 783.582 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-11 23:18:44,965 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020406 Performance: 784.041 ns/day 0.031 hours/ns 45.373 steps/s 2023-02-11 23:18:46,324 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 2400 179.56 -5765.8 19680 -25446 -25446 0.15612 0.13391 -0.028573 89545 2023-02-11 23:18:48,361 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020400 Performance: 780.552 ns/day 0.031 hours/ns 45.171 steps/s 2023-02-11 23:18:50,410 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020417 Performance: 781.028 ns/day 0.031 hours/ns 45.198 steps/s 2023-02-11 23:18:52,502 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020507 Performance: 781.374 ns/day 0.031 hours/ns 45.218 steps/s 2023-02-11 23:18:54,550 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020599 Performance: 781.839 ns/day 0.031 hours/ns 45.245 steps/s 2023-02-11 23:18:56,597 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020499 Performance: 782.303 ns/day 0.031 hours/ns 45.272 steps/s 2023-02-11 23:18:57,285 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 2500 179.37 -6009.5 19659 -25669 -25669 0.15925 0.14382 -0.035354 93034 2023-02-11 23:18:59,316 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.020487 Performance: 780.871 ns/day 0.031 hours/ns 45.189 steps/s 2023-02-11 23:19:01,361 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020325 Performance: 781.336 ns/day 0.031 hours/ns 45.216 steps/s 2023-02-11 23:19:03,431 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020447 Performance: 781.727 ns/day 0.031 hours/ns 45.239 steps/s 2023-02-11 23:19:05,483 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.020451 Performance: 782.164 ns/day 0.031 hours/ns 45.264 steps/s 2023-02-11 23:19:07,532 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020449 Performance: 782.601 ns/day 0.031 hours/ns 45.289 steps/s 2023-02-11 23:19:08,234 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 2600 181.35 -5654.7 19876 -25531 -25531 0.16289 0.1493 -0.047336 96824 2023-02-11 23:19:10,265 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020500 Performance: 781.182 ns/day 0.031 hours/ns 45.207 steps/s 2023-02-11 23:19:12,333 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.022049 Performance: 781.567 ns/day 0.031 hours/ns 45.230 steps/s 2023-02-11 23:19:14,386 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.020563 Performance: 781.989 ns/day 0.031 hours/ns 45.254 steps/s 2023-02-11 23:19:16,436 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.020558 Performance: 782.411 ns/day 0.031 hours/ns 45.278 steps/s 2023-02-11 23:19:18,487 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.020334 Performance: 782.822 ns/day 0.031 hours/ns 45.302 steps/s 2023-02-11 23:19:19,300 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 2700 181.11 -5529.6 19850 -25380 -25380 0.1711 0.16207 -0.053565 1.0058e+05 2023-02-11 23:19:21,500 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020466 Performance: 780.727 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-11 23:19:23,572 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020387 Performance: 781.091 ns/day 0.031 hours/ns 45.202 steps/s 2023-02-11 23:19:25,624 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.020573 Performance: 781.503 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-11 23:19:27,675 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020469 Performance: 781.910 ns/day 0.031 hours/ns 45.249 steps/s 2023-02-11 23:19:29,726 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020542 Performance: 782.312 ns/day 0.031 hours/ns 45.273 steps/s 2023-02-11 23:19:30,489 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 2800 180.73 -5645.2 19809 -25454 -25454 0.18012 0.16854 -0.052346 1.041e+05 2023-02-11 23:19:32,542 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.020493 Performance: 780.791 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-11 23:19:34,590 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020686 Performance: 781.200 ns/day 0.031 hours/ns 45.208 steps/s 2023-02-11 23:19:36,638 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020516 Performance: 781.606 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-11 23:19:38,706 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.020503 Performance: 781.957 ns/day 0.031 hours/ns 45.252 steps/s 2023-02-11 23:19:40,752 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020538 Performance: 782.355 ns/day 0.031 hours/ns 45.275 steps/s 2023-02-11 23:19:42,106 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 2900 180.59 -5904.2 19793 -25698 -25698 0.18132 0.17791 -0.050784 1.0787e+05 2023-02-11 23:19:44,195 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.020361 Performance: 779.373 ns/day 0.031 hours/ns 45.103 steps/s 2023-02-11 23:19:46,241 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020471 Performance: 779.782 ns/day 0.031 hours/ns 45.126 steps/s 2023-02-11 23:19:48,286 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020490 Performance: 780.190 ns/day 0.031 hours/ns 45.150 steps/s 2023-02-11 23:19:50,333 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020466 Performance: 780.587 ns/day 0.031 hours/ns 45.173 steps/s 2023-02-11 23:19:52,401 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.021495 Performance: 780.930 ns/day 0.031 hours/ns 45.193 steps/s 2023-02-11 23:19:52,952 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 178.88 -5965.6 19605 -25571 -25571 0.18428 0.18287 -0.049241 1.1136e+05 2023-02-11 23:19:55,107 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020448 Performance: 779.778 ns/day 0.031 hours/ns 45.126 steps/s 2023-02-11 23:19:57,156 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.020521 Performance: 780.165 ns/day 0.031 hours/ns 45.148 steps/s 2023-02-11 23:19:59,207 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.020369 Performance: 780.543 ns/day 0.031 hours/ns 45.170 steps/s 2023-02-11 23:20:01,255 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020474 Performance: 780.922 ns/day 0.031 hours/ns 45.192 steps/s 2023-02-11 23:20:03,332 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020440 Performance: 781.232 ns/day 0.031 hours/ns 45.210 steps/s 2023-02-11 23:20:03,880 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 3100 180.7 -5812.2 19805 -25617 -25617 0.19297 0.18553 -0.048269 1.1519e+05 2023-02-11 23:20:06,069 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.020438 Performance: 780.044 ns/day 0.031 hours/ns 45.141 steps/s 2023-02-11 23:20:08,119 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020535 Performance: 780.415 ns/day 0.031 hours/ns 45.163 steps/s 2023-02-11 23:20:10,172 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020609 Performance: 780.774 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-11 23:20:12,238 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.022145 Performance: 781.101 ns/day 0.031 hours/ns 45.203 steps/s 2023-02-11 23:20:14,301 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.020531 Performance: 781.430 ns/day 0.031 hours/ns 45.222 steps/s 2023-02-11 23:20:14,916 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 3200 179.46 -5798.4 19668 -25467 -25467 0.19749 0.19355 -0.051336 1.1905e+05 2023-02-11 23:20:17,071 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020498 Performance: 780.207 ns/day 0.031 hours/ns 45.151 steps/s 2023-02-11 23:20:19,121 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020565 Performance: 780.565 ns/day 0.031 hours/ns 45.172 steps/s 2023-02-11 23:20:21,169 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.020554 Performance: 780.923 ns/day 0.031 hours/ns 45.192 steps/s 2023-02-11 23:20:23,240 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020619 Performance: 781.229 ns/day 0.031 hours/ns 45.210 steps/s 2023-02-11 23:20:25,288 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020393 Performance: 781.580 ns/day 0.031 hours/ns 45.230 steps/s 2023-02-11 23:20:26,105 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 3300 181.38 -5532.6 19879 -25412 -25412 0.20554 0.19995 -0.05286 1.2295e+05 2023-02-11 23:20:28,154 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020458 Performance: 780.188 ns/day 0.031 hours/ns 45.150 steps/s 2023-02-11 23:20:30,200 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.020454 Performance: 780.544 ns/day 0.031 hours/ns 45.170 steps/s 2023-02-11 23:20:32,258 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.021932 Performance: 780.872 ns/day 0.031 hours/ns 45.189 steps/s 2023-02-11 23:20:34,316 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020566 Performance: 781.195 ns/day 0.031 hours/ns 45.208 steps/s 2023-02-11 23:20:36,365 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.020439 Performance: 781.535 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 23:20:37,039 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 3400 178.09 -6044.6 19519 -25564 -25564 0.21264 0.20462 -0.056508 1.2662e+05 2023-02-11 23:20:39,111 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.020341 Performance: 780.429 ns/day 0.031 hours/ns 45.164 steps/s 2023-02-11 23:20:41,158 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020446 Performance: 780.771 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-11 23:20:43,233 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.020536 Performance: 781.053 ns/day 0.031 hours/ns 45.200 steps/s 2023-02-11 23:20:45,282 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.020413 Performance: 781.387 ns/day 0.031 hours/ns 45.219 steps/s 2023-02-11 23:20:47,330 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.020308 Performance: 781.716 ns/day 0.031 hours/ns 45.238 steps/s 2023-02-11 23:20:47,981 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 3500 180.9 -6088.3 19827 -25915 -25915 0.21715 0.20698 -0.056251 1.3014e+05 2023-02-11 23:20:50,060 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020414 Performance: 780.674 ns/day 0.031 hours/ns 45.178 steps/s 2023-02-11 23:20:52,107 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020390 Performance: 781.005 ns/day 0.031 hours/ns 45.197 steps/s 2023-02-11 23:20:54,176 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020269 Performance: 781.290 ns/day 0.031 hours/ns 45.214 steps/s 2023-02-11 23:20:56,224 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.020521 Performance: 781.614 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-11 23:20:58,272 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.020581 Performance: 781.933 ns/day 0.031 hours/ns 45.251 steps/s 2023-02-11 23:20:59,060 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 3600 177.08 -6442.8 19409 -25852 -25852 0.21826 0.21308 -0.056194 1.3378e+05 2023-02-11 23:21:01,248 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.020501 Performance: 780.439 ns/day 0.031 hours/ns 45.164 steps/s 2023-02-11 23:21:03,314 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.020369 Performance: 780.726 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-11 23:21:05,360 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020243 Performance: 781.048 ns/day 0.031 hours/ns 45.200 steps/s 2023-02-11 23:21:07,408 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.020343 Performance: 781.363 ns/day 0.031 hours/ns 45.218 steps/s 2023-02-11 23:21:09,457 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020459 Performance: 781.675 ns/day 0.031 hours/ns 45.236 steps/s 2023-02-11 23:21:09,984 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 3700 181.23 -5746.8 19863 -25610 -25610 0.22344 0.22026 -0.060308 1.3764e+05 2023-02-11 23:21:12,242 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.021976 Performance: 780.584 ns/day 0.031 hours/ns 45.173 steps/s 2023-02-11 23:21:14,298 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.020546 Performance: 780.882 ns/day 0.031 hours/ns 45.190 steps/s 2023-02-11 23:21:16,347 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.020476 Performance: 781.190 ns/day 0.031 hours/ns 45.208 steps/s 2023-02-11 23:21:18,393 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.020616 Performance: 781.500 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-11 23:21:20,440 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.020610 Performance: 781.805 ns/day 0.031 hours/ns 45.243 steps/s 2023-02-11 23:21:21,119 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 3800 180.14 -5871.6 19744 -25616 -25616 0.2282 0.22167 -0.061396 1.4147e+05 2023-02-11 23:21:23,195 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.020426 Performance: 780.798 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-11 23:21:25,244 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.020504 Performance: 781.100 ns/day 0.031 hours/ns 45.203 steps/s 2023-02-11 23:21:27,291 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.020639 Performance: 781.401 ns/day 0.031 hours/ns 45.220 steps/s 2023-02-11 23:21:29,339 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020477 Performance: 781.699 ns/day 0.031 hours/ns 45.237 steps/s 2023-02-11 23:21:31,407 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.020401 Performance: 781.958 ns/day 0.031 hours/ns 45.252 steps/s 2023-02-11 23:21:32,035 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 3900 184.92 -5677.9 20268 -25946 -25946 0.23874 0.22829 -0.061108 1.4509e+05 2023-02-11 23:21:34,144 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.020480 Performance: 781.007 ns/day 0.031 hours/ns 45.197 steps/s 2023-02-11 23:21:36,193 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.020482 Performance: 781.300 ns/day 0.031 hours/ns 45.214 steps/s 2023-02-11 23:21:38,242 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.020464 Performance: 781.591 ns/day 0.031 hours/ns 45.231 steps/s 2023-02-11 23:21:40,290 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.020392 Performance: 781.880 ns/day 0.031 hours/ns 45.248 steps/s 2023-02-11 23:21:42,357 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.021819 Performance: 782.134 ns/day 0.031 hours/ns 45.262 steps/s 2023-02-11 23:21:42,844 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 4000 177.96 -6117.6 19505 -25623 -25623 0.24321 0.23967 -0.056784 1.4894e+05 2023-02-11 23:21:45,111 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.020497 Performance: 781.176 ns/day 0.031 hours/ns 45.207 steps/s 2023-02-11 23:21:47,158 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.020517 Performance: 781.463 ns/day 0.031 hours/ns 45.224 steps/s 2023-02-11 23:21:49,207 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.020621 Performance: 781.747 ns/day 0.031 hours/ns 45.240 steps/s 2023-02-11 23:21:51,255 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.020538 Performance: 782.028 ns/day 0.031 hours/ns 45.256 steps/s 2023-02-11 23:21:53,329 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.020491 Performance: 782.263 ns/day 0.031 hours/ns 45.270 steps/s 2023-02-11 23:21:54,361 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 4100 179.29 -5737.2 19651 -25388 -25388 0.2511 0.24309 -0.058975 1.5276e+05 2023-02-11 23:21:56,388 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.020529 Performance: 780.804 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-11 23:21:58,435 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.020520 Performance: 781.088 ns/day 0.031 hours/ns 45.202 steps/s 2023-02-11 23:22:00,480 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.020611 Performance: 781.371 ns/day 0.031 hours/ns 45.218 steps/s 2023-02-11 23:22:02,550 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.020409 Performance: 781.610 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-11 23:22:04,599 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.020490 Performance: 781.882 ns/day 0.031 hours/ns 45.248 steps/s 2023-02-11 23:22:05,078 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 4200 181.27 -5735.5 19867 -25603 -25603 0.2571 0.2579 -0.06088 1.5639e+05 2023-02-11 23:22:07,328 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.020409 Performance: 781.015 ns/day 0.031 hours/ns 45.198 steps/s 2023-02-11 23:22:09,376 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.020513 Performance: 781.289 ns/day 0.031 hours/ns 45.213 steps/s 2023-02-11 23:22:11,425 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.020331 Performance: 781.558 ns/day 0.031 hours/ns 45.229 steps/s 2023-02-11 23:22:13,497 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.020514 Performance: 781.788 ns/day 0.031 hours/ns 45.242 steps/s 2023-02-11 23:22:15,545 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.020480 Performance: 782.054 ns/day 0.031 hours/ns 45.258 steps/s 2023-02-11 23:22:16,191 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 4300 177.7 -5935.9 19476 -25412 -25412 0.25862 0.2612 -0.064842 1.6034e+05 2023-02-11 23:22:18,264 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.020431 Performance: 781.221 ns/day 0.031 hours/ns 45.210 steps/s 2023-02-11 23:22:20,311 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.020537 Performance: 781.489 ns/day 0.031 hours/ns 45.225 steps/s 2023-02-11 23:22:22,377 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.021847 Performance: 781.725 ns/day 0.031 hours/ns 45.239 steps/s 2023-02-11 23:22:24,426 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.020519 Performance: 781.986 ns/day 0.031 hours/ns 45.254 steps/s 2023-02-11 23:22:26,473 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.020326 Performance: 782.248 ns/day 0.031 hours/ns 45.269 steps/s 2023-02-11 23:22:27,290 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 4400 179.32 -5828.7 19654 -25483 -25483 0.26516 0.26501 -0.064804 1.6406e+05 2023-02-11 23:22:29,319 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.020526 Performance: 781.228 ns/day 0.031 hours/ns 45.210 steps/s 2023-02-11 23:22:31,365 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.020437 Performance: 781.492 ns/day 0.031 hours/ns 45.225 steps/s 2023-02-11 23:22:33,431 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.020341 Performance: 781.722 ns/day 0.031 hours/ns 45.239 steps/s 2023-02-11 23:22:35,477 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.020473 Performance: 781.982 ns/day 0.031 hours/ns 45.254 steps/s 2023-02-11 23:22:37,521 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.020388 Performance: 782.243 ns/day 0.031 hours/ns 45.269 steps/s 2023-02-11 23:22:38,195 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 4500 179.39 -5935.2 19661 -25596 -25596 0.26853 0.27224 -0.06408 1.6766e+05 2023-02-11 23:22:40,222 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020437 Performance: 781.473 ns/day 0.031 hours/ns 45.224 steps/s 2023-02-11 23:22:42,280 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.022024 Performance: 781.711 ns/day 0.031 hours/ns 45.238 steps/s 2023-02-11 23:22:44,349 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.020570 Performance: 781.932 ns/day 0.031 hours/ns 45.251 steps/s 2023-02-11 23:22:46,391 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.020427 Performance: 782.191 ns/day 0.031 hours/ns 45.266 steps/s 2023-02-11 23:22:48,454 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020602 Performance: 782.416 ns/day 0.031 hours/ns 45.279 steps/s 2023-02-11 23:22:48,976 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 4600 181.18 -5832.1 19858 -25690 -25690 0.27403 0.27843 -0.066804 1.7129e+05 2023-02-11 23:22:51,184 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.020319 Performance: 781.617 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-11 23:22:53,272 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020476 Performance: 781.804 ns/day 0.031 hours/ns 45.243 steps/s 2023-02-11 23:22:55,324 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020384 Performance: 782.044 ns/day 0.031 hours/ns 45.257 steps/s 2023-02-11 23:22:57,377 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020428 Performance: 782.281 ns/day 0.031 hours/ns 45.271 steps/s 2023-02-11 23:22:59,444 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020422 Performance: 782.495 ns/day 0.031 hours/ns 45.283 steps/s 2023-02-11 23:23:00,102 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 4700 179.04 -6010 19623 -25633 -25633 0.27832 0.2839 -0.065489 1.7475e+05 2023-02-11 23:23:02,145 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.025569 Performance: 781.757 ns/day 0.031 hours/ns 45.241 steps/s 2023-02-11 23:23:04,231 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020617 Performance: 781.942 ns/day 0.031 hours/ns 45.251 steps/s 2023-02-11 23:23:06,289 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.020654 Performance: 782.169 ns/day 0.031 hours/ns 45.264 steps/s 2023-02-11 23:23:08,367 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020624 Performance: 782.362 ns/day 0.031 hours/ns 45.276 steps/s 2023-02-11 23:23:10,418 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020554 Performance: 782.595 ns/day 0.031 hours/ns 45.289 steps/s 2023-02-11 23:23:10,886 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 4800 180.99 -5527 19837 -25364 -25364 0.2787 0.2886 -0.059661 1.7862e+05 2023-02-11 23:23:13,196 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020453 Performance: 781.757 ns/day 0.031 hours/ns 45.241 steps/s 2023-02-11 23:23:15,244 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020518 Performance: 781.996 ns/day 0.031 hours/ns 45.254 steps/s 2023-02-11 23:23:17,290 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.020358 Performance: 782.234 ns/day 0.031 hours/ns 45.268 steps/s 2023-02-11 23:23:19,356 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020549 Performance: 782.442 ns/day 0.031 hours/ns 45.280 steps/s 2023-02-11 23:23:21,403 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020419 Performance: 782.675 ns/day 0.031 hours/ns 45.294 steps/s 2023-02-11 23:23:22,077 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 4900 180.28 -5657.2 19759 -25417 -25417 0.27811 0.29525 -0.063327 1.8246e+05 2023-02-11 23:23:24,154 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020396 Performance: 781.892 ns/day 0.031 hours/ns 45.248 steps/s 2023-02-11 23:23:26,200 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.020544 Performance: 782.129 ns/day 0.031 hours/ns 45.262 steps/s 2023-02-11 23:23:28,261 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020474 Performance: 782.340 ns/day 0.031 hours/ns 45.274 steps/s 2023-02-11 23:23:30,309 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020596 Performance: 782.569 ns/day 0.031 hours/ns 45.288 steps/s 2023-02-11 23:23:32,374 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.021826 Performance: 782.771 ns/day 0.031 hours/ns 45.299 steps/s 2023-02-11 23:23:33,106 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 5000 182.17 -5393.2 19966 -25359 -25359 0.2856 0.30459 -0.063966 1.8612e+05 2023-02-11 23:23:35,136 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020461 Performance: 781.989 ns/day 0.031 hours/ns 45.254 steps/s 2023-02-11 23:23:37,182 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.020456 Performance: 782.218 ns/day 0.031 hours/ns 45.267 steps/s 2023-02-11 23:23:39,246 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020531 Performance: 782.422 ns/day 0.031 hours/ns 45.279 steps/s 2023-02-11 23:23:41,294 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020410 Performance: 782.646 ns/day 0.031 hours/ns 45.292 steps/s 2023-02-11 23:23:43,381 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.020495 Performance: 782.815 ns/day 0.031 hours/ns 45.302 steps/s 2023-02-11 23:23:44,169 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 5100 181.92 -5653 19939 -25592 -25592 0.29115 0.31145 -0.069032 1.8992e+05 2023-02-11 23:23:46,209 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.020566 Performance: 781.955 ns/day 0.031 hours/ns 45.252 steps/s 2023-02-11 23:23:48,275 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.020447 Performance: 782.154 ns/day 0.031 hours/ns 45.264 steps/s 2023-02-11 23:23:50,322 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020524 Performance: 782.376 ns/day 0.031 hours/ns 45.276 steps/s 2023-02-11 23:23:52,391 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.021151 Performance: 782.567 ns/day 0.031 hours/ns 45.287 steps/s 2023-02-11 23:23:54,455 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020445 Performance: 782.764 ns/day 0.031 hours/ns 45.299 steps/s 2023-02-11 23:23:55,136 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 181.5 -5751.7 19893 -25644 -25644 0.30105 0.31133 -0.07208 1.9349e+05 2023-02-11 23:23:57,180 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020597 Performance: 782.061 ns/day 0.031 hours/ns 45.258 steps/s 2023-02-11 23:23:59,243 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.020342 Performance: 782.260 ns/day 0.031 hours/ns 45.270 steps/s 2023-02-11 23:24:01,288 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020592 Performance: 782.481 ns/day 0.031 hours/ns 45.282 steps/s 2023-02-11 23:24:03,370 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020470 Performance: 782.650 ns/day 0.031 hours/ns 45.292 steps/s 2023-02-11 23:24:05,415 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.020480 Performance: 782.867 ns/day 0.031 hours/ns 45.305 steps/s 2023-02-11 23:24:06,090 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 176.51 -6105.8 19346 -25452 -25452 0.29891 0.31674 -0.071099 1.9724e+05 2023-02-11 23:24:08,121 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.020384 Performance: 782.203 ns/day 0.031 hours/ns 45.266 steps/s 2023-02-11 23:24:10,162 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020564 Performance: 782.426 ns/day 0.031 hours/ns 45.279 steps/s 2023-02-11 23:24:12,214 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.021990 Performance: 782.634 ns/day 0.031 hours/ns 45.291 steps/s 2023-02-11 23:24:14,290 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.020441 Performance: 782.808 ns/day 0.031 hours/ns 45.301 steps/s 2023-02-11 23:24:16,334 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.020470 Performance: 783.022 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-11 23:24:16,986 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 5400 183.09 -5554.7 20067 -25621 -25621 0.30532 0.32139 -0.072061 2.0068e+05 2023-02-11 23:24:19,105 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.020369 Performance: 782.284 ns/day 0.031 hours/ns 45.271 steps/s 2023-02-11 23:24:21,148 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020357 Performance: 782.500 ns/day 0.031 hours/ns 45.284 steps/s 2023-02-11 23:24:23,280 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020484 Performance: 782.599 ns/day 0.031 hours/ns 45.289 steps/s 2023-02-11 23:24:25,415 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020529 Performance: 782.693 ns/day 0.031 hours/ns 45.295 steps/s 2023-02-11 23:24:27,456 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.020425 Performance: 782.909 ns/day 0.031 hours/ns 45.307 steps/s 2023-02-11 23:24:28,112 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 178.62 -6107.1 19577 -25684 -25684 0.30954 0.32813 -0.074576 2.0449e+05 2023-02-11 23:24:30,290 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.020362 Performance: 782.103 ns/day 0.031 hours/ns 45.261 steps/s 2023-02-11 23:24:32,349 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.021719 Performance: 782.297 ns/day 0.031 hours/ns 45.272 steps/s 2023-02-11 23:24:34,395 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020430 Performance: 782.503 ns/day 0.031 hours/ns 45.284 steps/s 2023-02-11 23:24:36,455 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020376 Performance: 782.692 ns/day 0.031 hours/ns 45.295 steps/s 2023-02-11 23:24:38,495 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.020384 Performance: 782.905 ns/day 0.031 hours/ns 45.307 steps/s 2023-02-11 23:24:39,248 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 5600 179.75 -5996.2 19700 -25697 -25697 0.31835 0.33825 -0.075719 2.0806e+05 2023-02-11 23:24:41,386 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.021565 Performance: 782.042 ns/day 0.031 hours/ns 45.257 steps/s 2023-02-11 23:24:43,451 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020493 Performance: 782.224 ns/day 0.031 hours/ns 45.268 steps/s 2023-02-11 23:24:45,503 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020471 Performance: 782.421 ns/day 0.031 hours/ns 45.279 steps/s 2023-02-11 23:24:47,568 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.020489 Performance: 782.600 ns/day 0.031 hours/ns 45.289 steps/s 2023-02-11 23:24:49,618 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020624 Performance: 782.796 ns/day 0.031 hours/ns 45.301 steps/s 2023-02-11 23:24:50,338 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 5700 178.44 -6147.1 19557 -25704 -25704 0.32368 0.33617 -0.0791 2.1184e+05 2023-02-11 23:24:52,442 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.020413 Performance: 782.033 ns/day 0.031 hours/ns 45.257 steps/s 2023-02-11 23:24:54,491 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020496 Performance: 782.230 ns/day 0.031 hours/ns 45.268 steps/s 2023-02-11 23:24:56,541 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.020613 Performance: 782.427 ns/day 0.031 hours/ns 45.279 steps/s 2023-02-11 23:24:58,607 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.020407 Performance: 782.601 ns/day 0.031 hours/ns 45.289 steps/s 2023-02-11 23:25:00,655 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020486 Performance: 782.797 ns/day 0.031 hours/ns 45.301 steps/s 2023-02-11 23:25:01,143 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 5800 179.78 -5871.6 19704 -25575 -25575 0.33137 0.34619 -0.086976 2.1552e+05 2023-02-11 23:25:03,449 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.020345 Performance: 782.083 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-11 23:25:05,514 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.020541 Performance: 782.258 ns/day 0.031 hours/ns 45.270 steps/s 2023-02-11 23:25:07,561 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.021228 Performance: 782.453 ns/day 0.031 hours/ns 45.281 steps/s 2023-02-11 23:25:09,652 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020472 Performance: 782.595 ns/day 0.031 hours/ns 45.289 steps/s 2023-02-11 23:25:11,700 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020389 Performance: 782.787 ns/day 0.031 hours/ns 45.300 steps/s 2023-02-11 23:25:12,330 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 5900 179.62 -5836.8 19686 -25523 -25523 0.34375 0.35387 -0.088681 2.1914e+05 2023-02-11 23:25:14,616 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.020396 Performance: 781.939 ns/day 0.031 hours/ns 45.251 steps/s 2023-02-11 23:25:16,666 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020555 Performance: 782.131 ns/day 0.031 hours/ns 45.262 steps/s 2023-02-11 23:25:18,715 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020372 Performance: 782.321 ns/day 0.031 hours/ns 45.273 steps/s 2023-02-11 23:25:20,779 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020491 Performance: 782.492 ns/day 0.031 hours/ns 45.283 steps/s 2023-02-11 23:25:22,844 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020577 Performance: 782.661 ns/day 0.031 hours/ns 45.293 steps/s 2023-02-11 23:25:23,356 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 6000 180.01 -5873.7 19730 -25603 -25603 0.36004 0.36551 -0.089653 2.229e+05 2023-02-11 23:25:25,707 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020547 Performance: 781.890 ns/day 0.031 hours/ns 45.248 steps/s 2023-02-11 23:25:27,753 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.020459 Performance: 782.083 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-11 23:25:29,801 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.020524 Performance: 782.271 ns/day 0.031 hours/ns 45.270 steps/s 2023-02-11 23:25:31,870 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.024541 Performance: 782.435 ns/day 0.031 hours/ns 45.280 steps/s 2023-02-11 23:25:33,933 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020487 Performance: 782.603 ns/day 0.031 hours/ns 45.290 steps/s 2023-02-11 23:25:34,634 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 178.28 -6079.3 19540 -25619 -25619 0.36578 0.36987 -0.09572 2.2653e+05 2023-02-11 23:25:36,693 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.020391 Performance: 781.965 ns/day 0.031 hours/ns 45.253 steps/s 2023-02-11 23:25:38,739 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020525 Performance: 782.154 ns/day 0.031 hours/ns 45.264 steps/s 2023-02-11 23:25:40,788 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020472 Performance: 782.339 ns/day 0.031 hours/ns 45.274 steps/s 2023-02-11 23:25:42,865 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020326 Performance: 782.489 ns/day 0.031 hours/ns 45.283 steps/s 2023-02-11 23:25:44,910 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.020428 Performance: 782.676 ns/day 0.031 hours/ns 45.294 steps/s 2023-02-11 23:25:45,370 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 6200 180.37 -5678.2 19769 -25447 -25447 0.37827 0.37449 -0.10172 2.3033e+05 2023-02-11 23:25:47,655 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.020545 Performance: 782.065 ns/day 0.031 hours/ns 45.258 steps/s 2023-02-11 23:25:49,700 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020440 Performance: 782.250 ns/day 0.031 hours/ns 45.269 steps/s 2023-02-11 23:25:51,748 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020417 Performance: 782.433 ns/day 0.031 hours/ns 45.280 steps/s 2023-02-11 23:25:53,833 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.020354 Performance: 782.572 ns/day 0.031 hours/ns 45.288 steps/s 2023-02-11 23:25:55,880 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020362 Performance: 782.754 ns/day 0.031 hours/ns 45.298 steps/s 2023-02-11 23:25:56,408 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 6300 178.79 -6043.3 19595 -25639 -25639 0.38966 0.38568 -0.10692 2.3401e+05 2023-02-11 23:25:58,642 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020452 Performance: 782.132 ns/day 0.031 hours/ns 45.262 steps/s 2023-02-11 23:26:00,694 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020422 Performance: 782.308 ns/day 0.031 hours/ns 45.272 steps/s 2023-02-11 23:26:02,763 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020792 Performance: 782.464 ns/day 0.031 hours/ns 45.281 steps/s 2023-02-11 23:26:04,980 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020546 Performance: 782.456 ns/day 0.031 hours/ns 45.281 steps/s 2023-02-11 23:26:07,042 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020388 Performance: 782.616 ns/day 0.031 hours/ns 45.290 steps/s 2023-02-11 23:26:07,691 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 6400 179.23 -5610.5 19643 -25254 -25254 0.40086 0.394 -0.10744 2.3786e+05 2023-02-11 23:26:09,808 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.020492 Performance: 782.001 ns/day 0.031 hours/ns 45.255 steps/s 2023-02-11 23:26:11,856 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020411 Performance: 782.179 ns/day 0.031 hours/ns 45.265 steps/s 2023-02-11 23:26:14,202 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020313 Performance: 782.029 ns/day 0.031 hours/ns 45.256 steps/s 2023-02-11 23:26:16,250 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020415 Performance: 782.205 ns/day 0.031 hours/ns 45.267 steps/s 2023-02-11 23:26:18,315 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.020556 Performance: 782.362 ns/day 0.031 hours/ns 45.276 steps/s 2023-02-11 23:26:18,671 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 6500 179.59 -5731.5 19683 -25415 -25415 0.40644 0.39759 -0.10843 2.4175e+05 2023-02-11 23:26:20,783 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.020483 Performance: 782.081 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-11 23:26:22,873 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020587 Performance: 782.209 ns/day 0.031 hours/ns 45.267 steps/s 2023-02-11 23:26:24,923 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020541 Performance: 782.382 ns/day 0.031 hours/ns 45.277 steps/s 2023-02-11 23:26:26,973 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.020568 Performance: 782.553 ns/day 0.031 hours/ns 45.287 steps/s 2023-02-11 23:26:29,039 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020434 Performance: 782.705 ns/day 0.031 hours/ns 45.295 steps/s 2023-02-11 23:26:29,723 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 6600 177.62 -6183.1 19467 -25650 -25650 0.41259 0.40101 -0.11126 2.4542e+05 2023-02-11 23:26:31,756 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020468 Performance: 782.160 ns/day 0.031 hours/ns 45.264 steps/s 2023-02-11 23:26:33,842 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020459 Performance: 782.292 ns/day 0.031 hours/ns 45.272 steps/s 2023-02-11 23:26:35,888 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020526 Performance: 782.464 ns/day 0.031 hours/ns 45.281 steps/s 2023-02-11 23:26:37,952 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.020790 Performance: 782.618 ns/day 0.031 hours/ns 45.290 steps/s 2023-02-11 23:26:40,004 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020350 Performance: 782.783 ns/day 0.031 hours/ns 45.300 steps/s 2023-02-11 23:26:40,510 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 6700 179.53 -5965 19677 -25642 -25642 0.4247 0.40517 -0.11559 2.4929e+05 2023-02-11 23:26:42,828 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020399 Performance: 782.133 ns/day 0.031 hours/ns 45.262 steps/s 2023-02-11 23:26:44,877 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020411 Performance: 782.301 ns/day 0.031 hours/ns 45.272 steps/s 2023-02-11 23:26:46,927 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.022470 Performance: 782.468 ns/day 0.031 hours/ns 45.282 steps/s 2023-02-11 23:26:48,989 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020360 Performance: 782.621 ns/day 0.031 hours/ns 45.291 steps/s 2023-02-11 23:26:51,037 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020359 Performance: 782.788 ns/day 0.031 hours/ns 45.300 steps/s 2023-02-11 23:26:51,638 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 176.76 -6232.4 19373 -25605 -25605 0.42559 0.40886 -0.11437 2.5285e+05 2023-02-11 23:26:53,811 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020430 Performance: 782.200 ns/day 0.031 hours/ns 45.266 steps/s 2023-02-11 23:26:55,860 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020636 Performance: 782.365 ns/day 0.031 hours/ns 45.276 steps/s 2023-02-11 23:26:57,923 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.020479 Performance: 782.515 ns/day 0.031 hours/ns 45.284 steps/s 2023-02-11 23:26:59,972 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020473 Performance: 782.680 ns/day 0.031 hours/ns 45.294 steps/s 2023-02-11 23:27:02,018 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.020358 Performance: 782.846 ns/day 0.031 hours/ns 45.304 steps/s 2023-02-11 23:27:02,608 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 6900 181.79 -5721.6 19924 -25646 -25646 0.43439 0.41301 -0.11675 2.5651e+05 2023-02-11 23:27:04,726 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020534 Performance: 782.333 ns/day 0.031 hours/ns 45.274 steps/s 2023-02-11 23:27:06,776 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.020513 Performance: 782.495 ns/day 0.031 hours/ns 45.283 steps/s 2023-02-11 23:27:08,841 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.020477 Performance: 782.641 ns/day 0.031 hours/ns 45.292 steps/s 2023-02-11 23:27:10,888 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.020556 Performance: 782.804 ns/day 0.031 hours/ns 45.301 steps/s 2023-02-11 23:27:12,968 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.020430 Performance: 782.934 ns/day 0.031 hours/ns 45.309 steps/s 2023-02-11 23:27:13,710 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 179.79 -5858.5 19705 -25564 -25564 0.44033 0.41865 -0.12086 2.6026e+05 2023-02-11 23:27:15,742 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.020565 Performance: 782.361 ns/day 0.031 hours/ns 45.276 steps/s 2023-02-11 23:27:17,803 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.020355 Performance: 782.509 ns/day 0.031 hours/ns 45.284 steps/s 2023-02-11 23:27:19,853 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.020418 Performance: 782.669 ns/day 0.031 hours/ns 45.293 steps/s 2023-02-11 23:27:21,903 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.020370 Performance: 782.827 ns/day 0.031 hours/ns 45.302 steps/s 2023-02-11 23:27:23,989 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020460 Performance: 782.948 ns/day 0.031 hours/ns 45.309 steps/s 2023-02-11 23:27:24,588 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 7100 182.28 -5669.3 19978 -25648 -25648 0.45234 0.4253 -0.12074 2.6392e+05 2023-02-11 23:27:26,733 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020581 Performance: 782.414 ns/day 0.031 hours/ns 45.279 steps/s 2023-02-11 23:27:28,783 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.020312 Performance: 782.571 ns/day 0.031 hours/ns 45.288 steps/s 2023-02-11 23:27:30,832 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.020396 Performance: 782.728 ns/day 0.031 hours/ns 45.297 steps/s 2023-02-11 23:27:32,928 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.020493 Performance: 782.839 ns/day 0.031 hours/ns 45.303 steps/s 2023-02-11 23:27:34,976 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020273 Performance: 782.996 ns/day 0.031 hours/ns 45.312 steps/s 2023-02-11 23:27:35,526 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 7200 178.96 -6125.8 19614 -25740 -25740 0.46227 0.43292 -0.11814 2.6762e+05 2023-02-11 23:27:37,657 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.020256 Performance: 782.530 ns/day 0.031 hours/ns 45.285 steps/s 2023-02-11 23:27:39,709 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020521 Performance: 782.683 ns/day 0.031 hours/ns 45.294 steps/s 2023-02-11 23:27:41,758 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020359 Performance: 782.838 ns/day 0.031 hours/ns 45.303 steps/s 2023-02-11 23:27:43,849 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020551 Performance: 782.951 ns/day 0.031 hours/ns 45.310 steps/s 2023-02-11 23:27:45,898 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020502 Performance: 783.105 ns/day 0.031 hours/ns 45.319 steps/s 2023-02-11 23:27:46,665 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 7300 179.04 -6059.5 19623 -25683 -25683 0.46951 0.44182 -0.12096 2.7128e+05 2023-02-11 23:27:48,713 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.020374 Performance: 782.515 ns/day 0.031 hours/ns 45.284 steps/s 2023-02-11 23:27:50,760 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.020363 Performance: 782.671 ns/day 0.031 hours/ns 45.293 steps/s 2023-02-11 23:27:52,844 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.020426 Performance: 782.790 ns/day 0.031 hours/ns 45.300 steps/s 2023-02-11 23:27:54,894 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.020456 Performance: 782.942 ns/day 0.031 hours/ns 45.309 steps/s 2023-02-11 23:27:56,941 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020551 Performance: 783.095 ns/day 0.031 hours/ns 45.318 steps/s 2023-02-11 23:27:57,565 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 7400 183.13 -5313.1 20072 -25385 -25385 0.47519 0.44838 -0.12035 2.7523e+05 2023-02-11 23:27:59,736 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020488 Performance: 782.533 ns/day 0.031 hours/ns 45.285 steps/s 2023-02-11 23:28:01,786 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.020568 Performance: 782.684 ns/day 0.031 hours/ns 45.294 steps/s 2023-02-11 23:28:03,870 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020482 Performance: 782.801 ns/day 0.031 hours/ns 45.301 steps/s 2023-02-11 23:28:05,920 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.020612 Performance: 782.950 ns/day 0.031 hours/ns 45.310 steps/s 2023-02-11 23:28:07,972 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.020613 Performance: 783.098 ns/day 0.031 hours/ns 45.318 steps/s 2023-02-11 23:28:08,722 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 7500 182.92 -5378.6 20048 -25426 -25426 0.48083 0.45538 -0.12801 2.7875e+05 2023-02-11 23:28:10,941 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020683 Performance: 782.378 ns/day 0.031 hours/ns 45.277 steps/s 2023-02-11 23:28:13,025 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020600 Performance: 782.496 ns/day 0.031 hours/ns 45.283 steps/s 2023-02-11 23:28:15,081 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020407 Performance: 782.638 ns/day 0.031 hours/ns 45.292 steps/s 2023-02-11 23:28:17,131 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.020431 Performance: 782.786 ns/day 0.031 hours/ns 45.300 steps/s 2023-02-11 23:28:19,201 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.020452 Performance: 782.914 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-11 23:28:19,671 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 180.81 -5729.7 19817 -25546 -25546 0.48516 0.46304 -0.13128 2.8247e+05 2023-02-11 23:28:21,961 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.020401 Performance: 782.401 ns/day 0.031 hours/ns 45.278 steps/s 2023-02-11 23:28:24,039 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020474 Performance: 782.521 ns/day 0.031 hours/ns 45.285 steps/s 2023-02-11 23:28:26,095 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020827 Performance: 782.662 ns/day 0.031 hours/ns 45.293 steps/s 2023-02-11 23:28:28,154 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.020652 Performance: 782.800 ns/day 0.031 hours/ns 45.301 steps/s 2023-02-11 23:28:30,212 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020340 Performance: 782.938 ns/day 0.031 hours/ns 45.309 steps/s 2023-02-11 23:28:30,863 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 181.11 -5729 19850 -25579 -25579 0.49546 0.47315 -0.1321 2.8627e+05 2023-02-11 23:28:32,940 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020452 Performance: 782.459 ns/day 0.031 hours/ns 45.281 steps/s 2023-02-11 23:28:34,998 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020513 Performance: 782.597 ns/day 0.031 hours/ns 45.289 steps/s 2023-02-11 23:28:37,047 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.020463 Performance: 782.742 ns/day 0.031 hours/ns 45.298 steps/s 2023-02-11 23:28:39,107 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.020534 Performance: 782.877 ns/day 0.031 hours/ns 45.305 steps/s 2023-02-11 23:28:41,162 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020558 Performance: 783.015 ns/day 0.031 hours/ns 45.313 steps/s 2023-02-11 23:28:42,020 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 7800 180.34 -5888.9 19766 -25655 -25655 0.50302 0.48013 -0.13161 2.8993e+05 2023-02-11 23:28:44,164 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020351 Performance: 782.294 ns/day 0.031 hours/ns 45.272 steps/s 2023-02-11 23:28:46,220 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020605 Performance: 782.432 ns/day 0.031 hours/ns 45.280 steps/s 2023-02-11 23:28:48,277 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.020467 Performance: 782.569 ns/day 0.031 hours/ns 45.288 steps/s 2023-02-11 23:28:50,334 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020597 Performance: 782.705 ns/day 0.031 hours/ns 45.295 steps/s 2023-02-11 23:28:52,404 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020427 Performance: 782.829 ns/day 0.031 hours/ns 45.303 steps/s 2023-02-11 23:28:53,718 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 7900 180.47 -5574.2 19780 -25354 -25354 0.51153 0.4865 -0.13692 2.9381e+05 2023-02-11 23:28:55,802 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.020461 Performance: 781.764 ns/day 0.031 hours/ns 45.241 steps/s 2023-02-11 23:28:57,861 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020452 Performance: 781.898 ns/day 0.031 hours/ns 45.249 steps/s 2023-02-11 23:28:59,917 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.020507 Performance: 782.035 ns/day 0.031 hours/ns 45.257 steps/s 2023-02-11 23:29:01,969 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020316 Performance: 782.175 ns/day 0.031 hours/ns 45.265 steps/s 2023-02-11 23:29:04,048 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020538 Performance: 782.290 ns/day 0.031 hours/ns 45.271 steps/s 2023-02-11 23:29:05,099 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 8000 181.86 -5862.2 19932 -25794 -25794 0.51378 0.49155 -0.13801 2.9764e+05 2023-02-11 23:29:07,139 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020541 Performance: 781.512 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-11 23:29:09,200 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.020471 Performance: 781.645 ns/day 0.031 hours/ns 45.234 steps/s 2023-02-11 23:29:11,255 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020513 Performance: 781.781 ns/day 0.031 hours/ns 45.242 steps/s 2023-02-11 23:29:13,330 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020379 Performance: 781.899 ns/day 0.031 hours/ns 45.249 steps/s 2023-02-11 23:29:15,387 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020593 Performance: 782.033 ns/day 0.031 hours/ns 45.257 steps/s 2023-02-11 23:29:16,021 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 183.73 -5310.6 20137 -25448 -25448 0.51995 0.50005 -0.13485 3.0147e+05 2023-02-11 23:29:18,138 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020666 Performance: 781.561 ns/day 0.031 hours/ns 45.229 steps/s 2023-02-11 23:29:20,196 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.020455 Performance: 781.694 ns/day 0.031 hours/ns 45.237 steps/s 2023-02-11 23:29:22,258 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.021723 Performance: 781.823 ns/day 0.031 hours/ns 45.244 steps/s 2023-02-11 23:29:24,325 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020330 Performance: 781.947 ns/day 0.031 hours/ns 45.252 steps/s 2023-02-11 23:29:26,380 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020531 Performance: 782.081 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-11 23:29:27,055 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 8200 181.86 -5550.2 19932 -25482 -25482 0.52586 0.50812 -0.13334 3.0505e+05 2023-02-11 23:29:29,162 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020481 Performance: 781.588 ns/day 0.031 hours/ns 45.231 steps/s 2023-02-11 23:29:31,220 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020450 Performance: 781.719 ns/day 0.031 hours/ns 45.238 steps/s 2023-02-11 23:29:33,307 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020553 Performance: 781.825 ns/day 0.031 hours/ns 45.244 steps/s 2023-02-11 23:29:35,362 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.020480 Performance: 781.957 ns/day 0.031 hours/ns 45.252 steps/s 2023-02-11 23:29:37,432 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.021699 Performance: 782.077 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-11 23:29:38,017 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 8300 181.81 -5567.8 19927 -25494 -25494 0.53473 0.51371 -0.13626 3.088e+05 2023-02-11 23:29:40,184 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020420 Performance: 781.616 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-11 23:29:42,261 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.021720 Performance: 781.729 ns/day 0.031 hours/ns 45.239 steps/s 2023-02-11 23:29:44,328 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.021106 Performance: 781.850 ns/day 0.031 hours/ns 45.246 steps/s 2023-02-11 23:29:46,390 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.020847 Performance: 781.975 ns/day 0.031 hours/ns 45.253 steps/s 2023-02-11 23:29:48,476 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020684 Performance: 782.080 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-11 23:29:49,177 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 8400 181.14 -5814.8 19853 -25668 -25668 0.54195 0.52019 -0.13943 3.1252e+05 2023-02-11 23:29:51,341 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020431 Performance: 781.529 ns/day 0.031 hours/ns 45.227 steps/s 2023-02-11 23:29:53,433 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020419 Performance: 781.629 ns/day 0.031 hours/ns 45.233 steps/s 2023-02-11 23:29:55,491 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020598 Performance: 781.757 ns/day 0.031 hours/ns 45.241 steps/s 2023-02-11 23:29:57,553 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020635 Performance: 781.880 ns/day 0.031 hours/ns 45.248 steps/s 2023-02-11 23:29:59,623 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.020486 Performance: 781.997 ns/day 0.031 hours/ns 45.254 steps/s 2023-02-11 23:30:00,244 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 180.86 -5619.8 19823 -25443 -25443 0.54578 0.52567 -0.14841 3.1626e+05 2023-02-11 23:30:02,424 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.020433 Performance: 781.506 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-11 23:30:04,482 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020451 Performance: 781.633 ns/day 0.031 hours/ns 45.233 steps/s 2023-02-11 23:30:06,536 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020510 Performance: 781.762 ns/day 0.031 hours/ns 45.241 steps/s 2023-02-11 23:30:08,594 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020411 Performance: 781.888 ns/day 0.031 hours/ns 45.248 steps/s 2023-02-11 23:30:10,646 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020453 Performance: 782.018 ns/day 0.031 hours/ns 45.256 steps/s 2023-02-11 23:30:11,348 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 8600 180.5 -5847.7 19783 -25630 -25630 0.56056 0.53645 -0.15271 3.1994e+05 2023-02-11 23:30:13,403 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.020452 Performance: 781.569 ns/day 0.031 hours/ns 45.230 steps/s 2023-02-11 23:30:15,453 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020522 Performance: 781.701 ns/day 0.031 hours/ns 45.237 steps/s 2023-02-11 23:30:17,508 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020350 Performance: 781.828 ns/day 0.031 hours/ns 45.245 steps/s 2023-02-11 23:30:19,567 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020385 Performance: 781.951 ns/day 0.031 hours/ns 45.252 steps/s 2023-02-11 23:30:21,615 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.020468 Performance: 782.082 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-11 23:30:22,146 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 8700 180.65 -5632.5 19799 -25432 -25432 0.56552 0.53621 -0.15429 3.2349e+05 2023-02-11 23:30:24,357 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020410 Performance: 781.651 ns/day 0.031 hours/ns 45.234 steps/s 2023-02-11 23:30:26,407 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020442 Performance: 781.780 ns/day 0.031 hours/ns 45.242 steps/s 2023-02-11 23:30:28,470 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020502 Performance: 781.899 ns/day 0.031 hours/ns 45.249 steps/s 2023-02-11 23:30:30,521 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.020289 Performance: 782.028 ns/day 0.031 hours/ns 45.256 steps/s 2023-02-11 23:30:32,593 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.027821 Performance: 782.138 ns/day 0.031 hours/ns 45.263 steps/s 2023-02-11 23:30:33,183 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 8800 181.72 -5921.2 19917 -25838 -25838 0.57436 0.53702 -0.16323 3.2713e+05 2023-02-11 23:30:35,339 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020501 Performance: 781.707 ns/day 0.031 hours/ns 45.238 steps/s 2023-02-11 23:30:37,391 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020452 Performance: 781.835 ns/day 0.031 hours/ns 45.245 steps/s 2023-02-11 23:30:39,460 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.020499 Performance: 781.948 ns/day 0.031 hours/ns 45.252 steps/s 2023-02-11 23:30:41,513 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.020515 Performance: 782.073 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-11 23:30:43,589 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.020419 Performance: 782.178 ns/day 0.031 hours/ns 45.265 steps/s 2023-02-11 23:30:44,231 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 180.7 -5723.6 19805 -25529 -25529 0.57672 0.54548 -0.16584 3.31e+05 2023-02-11 23:30:46,684 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.020435 Performance: 781.476 ns/day 0.031 hours/ns 45.224 steps/s 2023-02-11 23:30:48,743 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020574 Performance: 781.597 ns/day 0.031 hours/ns 45.231 steps/s 2023-02-11 23:30:50,803 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020606 Performance: 781.716 ns/day 0.031 hours/ns 45.238 steps/s 2023-02-11 23:30:52,899 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.020600 Performance: 781.805 ns/day 0.031 hours/ns 45.243 steps/s 2023-02-11 23:30:54,958 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.020398 Performance: 781.925 ns/day 0.031 hours/ns 45.250 steps/s 2023-02-11 23:30:55,616 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 9000 180.72 -5672.6 19807 -25480 -25480 0.58499 0.55249 -0.17334 3.346e+05 2023-02-11 23:30:57,664 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020431 Performance: 781.536 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 23:30:59,716 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.020523 Performance: 781.660 ns/day 0.031 hours/ns 45.235 steps/s 2023-02-11 23:31:01,772 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.020527 Performance: 781.781 ns/day 0.031 hours/ns 45.242 steps/s 2023-02-11 23:31:03,849 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.020325 Performance: 781.884 ns/day 0.031 hours/ns 45.248 steps/s 2023-02-11 23:31:05,904 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.020452 Performance: 782.005 ns/day 0.031 hours/ns 45.255 steps/s 2023-02-11 23:31:06,638 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 9100 180.65 -5807.2 19799 -25606 -25606 0.58782 0.55413 -0.17311 3.3826e+05 2023-02-11 23:31:08,702 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.020618 Performance: 781.549 ns/day 0.031 hours/ns 45.229 steps/s 2023-02-11 23:31:10,753 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.020436 Performance: 781.672 ns/day 0.031 hours/ns 45.236 steps/s 2023-02-11 23:31:12,834 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020504 Performance: 781.772 ns/day 0.031 hours/ns 45.241 steps/s 2023-02-11 23:31:14,884 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020455 Performance: 781.897 ns/day 0.031 hours/ns 45.249 steps/s 2023-02-11 23:31:16,940 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020475 Performance: 782.015 ns/day 0.031 hours/ns 45.255 steps/s 2023-02-11 23:31:17,401 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 182.11 -5696.7 19959 -25656 -25656 0.59712 0.55714 -0.17575 3.4192e+05 2023-02-11 23:31:19,679 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020493 Performance: 781.609 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-11 23:31:21,725 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020460 Performance: 781.735 ns/day 0.031 hours/ns 45.239 steps/s 2023-02-11 23:31:23,803 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020449 Performance: 781.836 ns/day 0.031 hours/ns 45.245 steps/s 2023-02-11 23:31:25,853 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020603 Performance: 781.959 ns/day 0.031 hours/ns 45.252 steps/s 2023-02-11 23:31:27,916 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.020489 Performance: 782.070 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-11 23:31:28,860 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 9300 179.45 -6014.5 19668 -25683 -25683 0.60441 0.56216 -0.18087 3.4557e+05 2023-02-11 23:31:31,024 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020459 Performance: 781.388 ns/day 0.031 hours/ns 45.219 steps/s 2023-02-11 23:31:33,095 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020318 Performance: 781.494 ns/day 0.031 hours/ns 45.225 steps/s 2023-02-11 23:31:35,150 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.020391 Performance: 781.613 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-11 23:31:37,196 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.020361 Performance: 781.737 ns/day 0.031 hours/ns 45.239 steps/s 2023-02-11 23:31:39,261 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.021245 Performance: 781.846 ns/day 0.031 hours/ns 45.246 steps/s 2023-02-11 23:31:40,273 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 9400 181.2 -5741.7 19859 -25601 -25601 0.60966 0.56668 -0.18211 3.4935e+05 2023-02-11 23:31:42,358 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.021969 Performance: 781.181 ns/day 0.031 hours/ns 45.207 steps/s 2023-02-11 23:31:44,418 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020400 Performance: 781.294 ns/day 0.031 hours/ns 45.214 steps/s 2023-02-11 23:31:46,468 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020361 Performance: 781.415 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-11 23:31:48,523 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020342 Performance: 781.532 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 23:31:50,576 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020612 Performance: 781.649 ns/day 0.031 hours/ns 45.234 steps/s 2023-02-11 23:31:51,070 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 179.4 -5903.2 19663 -25566 -25566 0.61756 0.57055 -0.18298 3.5303e+05 2023-02-11 23:31:53,381 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.020548 Performance: 781.208 ns/day 0.031 hours/ns 45.209 steps/s 2023-02-11 23:31:55,432 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020366 Performance: 781.327 ns/day 0.031 hours/ns 45.216 steps/s 2023-02-11 23:31:57,485 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020552 Performance: 781.445 ns/day 0.031 hours/ns 45.222 steps/s 2023-02-11 23:31:59,540 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.020527 Performance: 781.560 ns/day 0.031 hours/ns 45.229 steps/s 2023-02-11 23:32:01,594 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020387 Performance: 781.675 ns/day 0.031 hours/ns 45.236 steps/s 2023-02-11 23:32:02,349 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 179.54 -6024.5 19677 -25702 -25702 0.62615 0.579 -0.18803 3.5684e+05 2023-02-11 23:32:04,394 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020458 Performance: 781.242 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:32:06,449 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.020346 Performance: 781.357 ns/day 0.031 hours/ns 45.217 steps/s 2023-02-11 23:32:08,526 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020457 Performance: 781.456 ns/day 0.031 hours/ns 45.223 steps/s 2023-02-11 23:32:10,576 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.020539 Performance: 781.574 ns/day 0.031 hours/ns 45.230 steps/s 2023-02-11 23:32:12,671 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020584 Performance: 781.658 ns/day 0.031 hours/ns 45.235 steps/s 2023-02-11 23:32:13,087 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 9700 181.01 -5610.9 19839 -25450 -25450 0.63165 0.5838 -0.19388 3.6054e+05 2023-02-11 23:32:15,371 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020361 Performance: 781.303 ns/day 0.031 hours/ns 45.214 steps/s 2023-02-11 23:32:17,418 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.026035 Performance: 781.422 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-11 23:32:19,470 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.020555 Performance: 781.537 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 23:32:21,516 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020374 Performance: 781.656 ns/day 0.031 hours/ns 45.235 steps/s 2023-02-11 23:32:23,594 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020557 Performance: 781.753 ns/day 0.031 hours/ns 45.240 steps/s 2023-02-11 23:32:24,384 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 9800 176.48 -5998.4 19342 -25341 -25341 0.63836 0.5947 -0.19533 3.6438e+05 2023-02-11 23:32:26,413 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020641 Performance: 781.314 ns/day 0.031 hours/ns 45.215 steps/s 2023-02-11 23:32:28,477 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.020455 Performance: 781.420 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-11 23:32:30,531 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.020519 Performance: 781.533 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 23:32:32,607 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020626 Performance: 781.630 ns/day 0.031 hours/ns 45.233 steps/s 2023-02-11 23:32:34,666 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.020478 Performance: 781.738 ns/day 0.031 hours/ns 45.239 steps/s 2023-02-11 23:32:35,304 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 9900 180.44 -5557.6 19777 -25334 -25334 0.64963 0.60234 -0.19799 3.6809e+05 2023-02-11 23:32:37,431 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.020548 Performance: 781.343 ns/day 0.031 hours/ns 45.217 steps/s 2023-02-11 23:32:39,498 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.020500 Performance: 781.445 ns/day 0.031 hours/ns 45.223 steps/s 2023-02-11 23:32:41,545 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020566 Performance: 781.562 ns/day 0.031 hours/ns 45.229 steps/s 2023-02-11 23:32:43,616 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020492 Performance: 781.662 ns/day 0.031 hours/ns 45.235 steps/s 2023-02-11 23:32:45,671 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.020527 Performance: 781.772 ns/day 0.031 hours/ns 45.241 steps/s 2023-02-11 23:32:46,278 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 10000 180.41 -5885.9 19773 -25659 -25659 0.65132 0.6112 -0.19868 3.7176e+05 2023-02-11 23:32:48,493 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.022930 Performance: 781.340 ns/day 0.031 hours/ns 45.216 steps/s 2023-02-11 23:32:50,547 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.020455 Performance: 781.451 ns/day 0.031 hours/ns 45.223 steps/s 2023-02-11 23:32:52,622 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020456 Performance: 781.547 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 23:32:54,671 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020557 Performance: 781.660 ns/day 0.031 hours/ns 45.235 steps/s 2023-02-11 23:32:56,722 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020607 Performance: 781.772 ns/day 0.031 hours/ns 45.241 steps/s 2023-02-11 23:32:57,356 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 10100 178.15 -5996.8 19526 -25523 -25523 0.65622 0.6137 -0.19949 3.7559e+05 2023-02-11 23:32:59,420 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.020485 Performance: 781.431 ns/day 0.031 hours/ns 45.222 steps/s 2023-02-11 23:33:01,472 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020374 Performance: 781.542 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 23:33:03,545 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020307 Performance: 781.639 ns/day 0.031 hours/ns 45.234 steps/s 2023-02-11 23:33:05,595 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.020521 Performance: 781.750 ns/day 0.031 hours/ns 45.240 steps/s 2023-02-11 23:33:07,653 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.027379 Performance: 781.856 ns/day 0.031 hours/ns 45.246 steps/s 2023-02-11 23:33:08,313 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 10200 182.64 -5640 20018 -25658 -25658 0.66348 0.61487 -0.20131 3.7915e+05 2023-02-11 23:33:10,679 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.020472 Performance: 781.291 ns/day 0.031 hours/ns 45.214 steps/s 2023-02-11 23:33:12,755 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020435 Performance: 781.385 ns/day 0.031 hours/ns 45.219 steps/s 2023-02-11 23:33:14,804 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.020458 Performance: 781.497 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-11 23:33:16,850 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020633 Performance: 781.610 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-11 23:33:18,914 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020541 Performance: 781.711 ns/day 0.031 hours/ns 45.238 steps/s 2023-02-11 23:33:19,492 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 181.79 -5549 19924 -25473 -25473 0.66145 0.62396 -0.20115 3.8294e+05 2023-02-11 23:33:21,688 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.020596 Performance: 781.326 ns/day 0.031 hours/ns 45.216 steps/s 2023-02-11 23:33:23,770 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.020449 Performance: 781.414 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-11 23:33:25,821 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020433 Performance: 781.524 ns/day 0.031 hours/ns 45.227 steps/s 2023-02-11 23:33:27,879 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020332 Performance: 781.628 ns/day 0.031 hours/ns 45.233 steps/s 2023-02-11 23:33:29,936 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.020516 Performance: 781.732 ns/day 0.031 hours/ns 45.239 steps/s 2023-02-11 23:33:30,877 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 10400 179.09 -5936.5 19629 -25565 -25565 0.66156 0.63417 -0.20203 3.8649e+05 2023-02-11 23:33:33,043 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020480 Performance: 781.125 ns/day 0.031 hours/ns 45.204 steps/s 2023-02-11 23:33:35,100 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020527 Performance: 781.229 ns/day 0.031 hours/ns 45.210 steps/s 2023-02-11 23:33:37,150 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020557 Performance: 781.339 ns/day 0.031 hours/ns 45.216 steps/s 2023-02-11 23:33:39,209 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020431 Performance: 781.442 ns/day 0.031 hours/ns 45.222 steps/s 2023-02-11 23:33:41,263 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020396 Performance: 781.547 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 23:33:41,838 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 10500 179.64 -5864.4 19689 -25553 -25553 0.66312 0.64137 -0.20882 3.9028e+05 2023-02-11 23:33:44,052 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.020612 Performance: 781.159 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 23:33:46,105 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020496 Performance: 781.266 ns/day 0.031 hours/ns 45.212 steps/s 2023-02-11 23:33:48,164 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.020482 Performance: 781.368 ns/day 0.031 hours/ns 45.218 steps/s 2023-02-11 23:33:50,215 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.020438 Performance: 781.475 ns/day 0.031 hours/ns 45.224 steps/s 2023-02-11 23:33:52,280 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.021683 Performance: 781.572 ns/day 0.031 hours/ns 45.230 steps/s 2023-02-11 23:33:52,999 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 178.58 -6025.1 19572 -25597 -25597 0.6667 0.64294 -0.21094 3.9402e+05 2023-02-11 23:33:55,034 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.020465 Performance: 781.212 ns/day 0.031 hours/ns 45.209 steps/s 2023-02-11 23:33:57,086 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020346 Performance: 781.317 ns/day 0.031 hours/ns 45.215 steps/s 2023-02-11 23:33:59,149 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020401 Performance: 781.416 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-11 23:34:01,201 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020451 Performance: 781.522 ns/day 0.031 hours/ns 45.227 steps/s 2023-02-11 23:34:03,277 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.020365 Performance: 781.611 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-11 23:34:04,022 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 10700 176.9 -6078.9 19389 -25468 -25468 0.67844 0.64987 -0.21394 3.9758e+05 2023-02-11 23:34:06,053 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020471 Performance: 781.238 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:34:08,116 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020502 Performance: 781.336 ns/day 0.031 hours/ns 45.216 steps/s 2023-02-11 23:34:10,169 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020344 Performance: 781.440 ns/day 0.031 hours/ns 45.222 steps/s 2023-02-11 23:34:12,226 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.021961 Performance: 781.542 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 23:34:14,508 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.020391 Performance: 781.495 ns/day 0.031 hours/ns 45.225 steps/s 2023-02-11 23:34:15,168 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 10800 180.66 -5865.9 19801 -25667 -25667 0.6845 0.65821 -0.21487 4.0134e+05 2023-02-11 23:34:17,246 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020323 Performance: 781.151 ns/day 0.031 hours/ns 45.205 steps/s 2023-02-11 23:34:19,303 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020250 Performance: 781.252 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:34:21,347 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020466 Performance: 781.361 ns/day 0.031 hours/ns 45.218 steps/s 2023-02-11 23:34:23,427 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.020370 Performance: 781.446 ns/day 0.031 hours/ns 45.223 steps/s 2023-02-11 23:34:25,547 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.020432 Performance: 781.505 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-11 23:34:26,624 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 177.78 -5996 19485 -25481 -25481 0.68657 0.66328 -0.21611 4.0522e+05 2023-02-11 23:34:28,670 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020387 Performance: 780.916 ns/day 0.031 hours/ns 45.192 steps/s 2023-02-11 23:34:30,738 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020578 Performance: 781.009 ns/day 0.031 hours/ns 45.197 steps/s 2023-02-11 23:34:32,813 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.020612 Performance: 781.098 ns/day 0.031 hours/ns 45.202 steps/s 2023-02-11 23:34:34,862 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.020376 Performance: 781.203 ns/day 0.031 hours/ns 45.209 steps/s 2023-02-11 23:34:36,915 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020546 Performance: 781.305 ns/day 0.031 hours/ns 45.214 steps/s 2023-02-11 23:34:37,527 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 11000 177.46 -6247.9 19450 -25697 -25697 0.69787 0.6693 -0.21331 4.0889e+05 2023-02-11 23:34:39,588 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.020388 Performance: 781.010 ns/day 0.031 hours/ns 45.197 steps/s 2023-02-11 23:34:41,642 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.024258 Performance: 781.111 ns/day 0.031 hours/ns 45.203 steps/s 2023-02-11 23:34:43,714 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020393 Performance: 781.200 ns/day 0.031 hours/ns 45.208 steps/s 2023-02-11 23:34:45,760 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020378 Performance: 781.306 ns/day 0.031 hours/ns 45.214 steps/s 2023-02-11 23:34:47,821 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020503 Performance: 781.402 ns/day 0.031 hours/ns 45.220 steps/s 2023-02-11 23:34:48,480 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 182.01 -5556.4 19948 -25505 -25505 0.69907 0.6749 -0.21649 4.1302e+05 2023-02-11 23:34:50,577 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020512 Performance: 781.056 ns/day 0.031 hours/ns 45.200 steps/s 2023-02-11 23:34:52,650 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020452 Performance: 781.145 ns/day 0.031 hours/ns 45.205 steps/s 2023-02-11 23:34:54,698 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.020397 Performance: 781.248 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:34:56,747 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020585 Performance: 781.351 ns/day 0.031 hours/ns 45.217 steps/s 2023-02-11 23:34:58,806 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020498 Performance: 781.448 ns/day 0.031 hours/ns 45.223 steps/s 2023-02-11 23:34:59,354 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 11200 178.63 -5913.5 19578 -25491 -25491 0.70021 0.68777 -0.2221 4.1664e+05 2023-02-11 23:35:01,535 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020480 Performance: 781.121 ns/day 0.031 hours/ns 45.204 steps/s 2023-02-11 23:35:03,611 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020403 Performance: 781.207 ns/day 0.031 hours/ns 45.209 steps/s 2023-02-11 23:35:05,663 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020527 Performance: 781.307 ns/day 0.031 hours/ns 45.215 steps/s 2023-02-11 23:35:07,721 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020427 Performance: 781.404 ns/day 0.031 hours/ns 45.220 steps/s 2023-02-11 23:35:09,774 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020486 Performance: 781.503 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-11 23:35:10,466 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 181.93 -5705.6 19939 -25645 -25645 0.70575 0.69368 -0.22188 4.2028e+05 2023-02-11 23:35:12,542 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.020300 Performance: 781.156 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 23:35:14,601 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.020519 Performance: 781.251 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:35:16,653 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020394 Performance: 781.350 ns/day 0.031 hours/ns 45.217 steps/s 2023-02-11 23:35:18,711 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020505 Performance: 781.445 ns/day 0.031 hours/ns 45.223 steps/s 2023-02-11 23:35:20,762 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020456 Performance: 781.545 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 23:35:21,428 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 11400 180.62 -5567.9 19797 -25364 -25364 0.71627 0.70376 -0.22539 4.2408e+05 2023-02-11 23:35:23,570 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.020624 Performance: 781.176 ns/day 0.031 hours/ns 45.207 steps/s 2023-02-11 23:35:25,622 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020486 Performance: 781.274 ns/day 0.031 hours/ns 45.213 steps/s 2023-02-11 23:35:27,684 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020441 Performance: 781.366 ns/day 0.031 hours/ns 45.218 steps/s 2023-02-11 23:35:29,734 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020401 Performance: 781.466 ns/day 0.031 hours/ns 45.224 steps/s 2023-02-11 23:35:31,785 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.020533 Performance: 781.565 ns/day 0.031 hours/ns 45.229 steps/s 2023-02-11 23:35:32,587 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 11500 178.44 -5814.9 19558 -25373 -25373 0.72473 0.7121 -0.22664 4.2775e+05 2023-02-11 23:35:34,620 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.020511 Performance: 781.182 ns/day 0.031 hours/ns 45.207 steps/s 2023-02-11 23:35:36,669 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020518 Performance: 781.282 ns/day 0.031 hours/ns 45.213 steps/s 2023-02-11 23:35:38,727 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020343 Performance: 781.375 ns/day 0.031 hours/ns 45.218 steps/s 2023-02-11 23:35:40,776 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020584 Performance: 781.475 ns/day 0.031 hours/ns 45.224 steps/s 2023-02-11 23:35:42,853 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020416 Performance: 781.556 ns/day 0.031 hours/ns 45.229 steps/s 2023-02-11 23:35:43,625 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 179.5 -5784.6 19673 -25458 -25458 0.73174 0.71901 -0.22815 4.3137e+05 2023-02-11 23:35:45,688 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.020407 Performance: 781.177 ns/day 0.031 hours/ns 45.207 steps/s 2023-02-11 23:35:47,734 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020499 Performance: 781.278 ns/day 0.031 hours/ns 45.213 steps/s 2023-02-11 23:35:49,780 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.020295 Performance: 781.378 ns/day 0.031 hours/ns 45.219 steps/s 2023-02-11 23:35:51,826 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.020357 Performance: 781.478 ns/day 0.031 hours/ns 45.224 steps/s 2023-02-11 23:35:53,889 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.020338 Performance: 781.568 ns/day 0.031 hours/ns 45.230 steps/s 2023-02-11 23:35:54,368 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 179.48 -5748.8 19671 -25420 -25420 0.74103 0.724 -0.23281 4.3513e+05 2023-02-11 23:35:56,632 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.020512 Performance: 781.247 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:35:58,677 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020566 Performance: 781.348 ns/day 0.031 hours/ns 45.217 steps/s 2023-02-11 23:36:00,721 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020375 Performance: 781.448 ns/day 0.031 hours/ns 45.223 steps/s 2023-02-11 23:36:02,780 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020539 Performance: 781.539 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 23:36:04,825 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020478 Performance: 781.639 ns/day 0.031 hours/ns 45.234 steps/s 2023-02-11 23:36:05,521 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 11800 181.05 -5589.2 19843 -25432 -25432 0.74743 0.72913 -0.24078 4.3878e+05 2023-02-11 23:36:07,575 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020442 Performance: 781.317 ns/day 0.031 hours/ns 45.215 steps/s 2023-02-11 23:36:09,619 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.020493 Performance: 781.417 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-11 23:36:11,664 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020472 Performance: 781.516 ns/day 0.031 hours/ns 45.227 steps/s 2023-02-11 23:36:13,723 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020366 Performance: 781.606 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-11 23:36:15,767 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020450 Performance: 781.705 ns/day 0.031 hours/ns 45.238 steps/s 2023-02-11 23:36:16,684 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 11900 180.55 -5863.3 19789 -25652 -25652 0.75997 0.73505 -0.24529 4.4235e+05 2023-02-11 23:36:18,712 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020389 Performance: 781.270 ns/day 0.031 hours/ns 45.212 steps/s 2023-02-11 23:36:20,759 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020380 Performance: 781.367 ns/day 0.031 hours/ns 45.218 steps/s 2023-02-11 23:36:22,819 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020568 Performance: 781.457 ns/day 0.031 hours/ns 45.223 steps/s 2023-02-11 23:36:24,864 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020596 Performance: 781.555 ns/day 0.031 hours/ns 45.229 steps/s 2023-02-11 23:36:26,936 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.020604 Performance: 781.637 ns/day 0.031 hours/ns 45.234 steps/s 2023-02-11 23:36:27,737 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 179.93 -5801 19720 -25521 -25521 0.7608 0.7413 -0.24594 4.4593e+05 2023-02-11 23:36:29,763 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020391 Performance: 781.274 ns/day 0.031 hours/ns 45.213 steps/s 2023-02-11 23:36:31,828 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.020421 Performance: 781.360 ns/day 0.031 hours/ns 45.218 steps/s 2023-02-11 23:36:33,889 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020327 Performance: 781.449 ns/day 0.031 hours/ns 45.223 steps/s 2023-02-11 23:36:35,940 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.020434 Performance: 781.543 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 23:36:38,005 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020366 Performance: 781.628 ns/day 0.031 hours/ns 45.233 steps/s 2023-02-11 23:36:39,113 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 12100 180.76 -5985.5 19812 -25797 -25797 0.76835 0.74972 -0.24843 4.4981e+05 2023-02-11 23:36:41,333 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020463 Performance: 780.977 ns/day 0.031 hours/ns 45.195 steps/s 2023-02-11 23:36:43,414 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020488 Performance: 781.053 ns/day 0.031 hours/ns 45.200 steps/s 2023-02-11 23:36:45,462 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020547 Performance: 781.149 ns/day 0.031 hours/ns 45.205 steps/s 2023-02-11 23:36:47,525 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020610 Performance: 781.235 ns/day 0.031 hours/ns 45.210 steps/s 2023-02-11 23:36:49,595 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.020437 Performance: 781.317 ns/day 0.031 hours/ns 45.215 steps/s 2023-02-11 23:36:50,297 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 12200 179.89 -5777.1 19716 -25493 -25493 0.77223 0.75955 -0.25337 4.5342e+05 2023-02-11 23:36:52,361 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.021542 Performance: 780.997 ns/day 0.031 hours/ns 45.197 steps/s 2023-02-11 23:36:54,407 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.020483 Performance: 781.093 ns/day 0.031 hours/ns 45.202 steps/s 2023-02-11 23:36:56,454 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020493 Performance: 781.188 ns/day 0.031 hours/ns 45.208 steps/s 2023-02-11 23:36:58,501 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020385 Performance: 781.283 ns/day 0.031 hours/ns 45.213 steps/s 2023-02-11 23:37:00,548 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.020320 Performance: 781.378 ns/day 0.031 hours/ns 45.219 steps/s 2023-02-11 23:37:01,601 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 12300 177.45 -6196.1 19449 -25645 -25645 0.77814 0.76507 -0.25613 4.5705e+05 2023-02-11 23:37:03,641 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.020291 Performance: 780.872 ns/day 0.031 hours/ns 45.189 steps/s 2023-02-11 23:37:05,687 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020439 Performance: 780.968 ns/day 0.031 hours/ns 45.195 steps/s 2023-02-11 23:37:07,734 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020463 Performance: 781.063 ns/day 0.031 hours/ns 45.200 steps/s 2023-02-11 23:37:09,787 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.020460 Performance: 781.153 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 23:37:11,835 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020365 Performance: 781.247 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:37:12,534 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 12400 182.54 -5536.4 20007 -25543 -25543 0.78498 0.77568 -0.25779 4.6092e+05 2023-02-11 23:37:14,679 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.020300 Performance: 780.887 ns/day 0.031 hours/ns 45.190 steps/s 2023-02-11 23:37:16,720 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020333 Performance: 780.985 ns/day 0.031 hours/ns 45.196 steps/s 2023-02-11 23:37:18,761 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020369 Performance: 781.082 ns/day 0.031 hours/ns 45.202 steps/s 2023-02-11 23:37:20,820 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.020429 Performance: 781.169 ns/day 0.031 hours/ns 45.207 steps/s 2023-02-11 23:37:22,878 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.020275 Performance: 781.256 ns/day 0.031 hours/ns 45.212 steps/s 2023-02-11 23:37:23,632 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 12500 179.36 -5974.1 19658 -25632 -25632 0.7917 0.78195 -0.25975 4.645e+05 2023-02-11 23:37:25,762 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.020381 Performance: 780.877 ns/day 0.031 hours/ns 45.190 steps/s 2023-02-11 23:37:27,808 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.020829 Performance: 780.971 ns/day 0.031 hours/ns 45.195 steps/s 2023-02-11 23:37:29,852 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020550 Performance: 781.066 ns/day 0.031 hours/ns 45.201 steps/s 2023-02-11 23:37:31,892 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020448 Performance: 781.162 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 23:37:33,946 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020326 Performance: 781.251 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:37:34,647 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 12600 178.17 -5967.5 19528 -25495 -25495 0.80149 0.78803 -0.2578 4.6823e+05 2023-02-11 23:37:36,668 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020360 Performance: 780.965 ns/day 0.031 hours/ns 45.195 steps/s 2023-02-11 23:37:38,714 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.020399 Performance: 781.059 ns/day 0.031 hours/ns 45.200 steps/s 2023-02-11 23:37:40,755 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.020377 Performance: 781.154 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 23:37:42,811 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.020454 Performance: 781.241 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:37:44,853 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020390 Performance: 781.336 ns/day 0.031 hours/ns 45.216 steps/s 2023-02-11 23:37:45,575 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 12700 177.02 -6332 19402 -25734 -25734 0.80747 0.79608 -0.25588 4.7193e+05 2023-02-11 23:37:47,600 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020431 Performance: 781.038 ns/day 0.031 hours/ns 45.199 steps/s 2023-02-11 23:37:49,642 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.020309 Performance: 781.133 ns/day 0.031 hours/ns 45.204 steps/s 2023-02-11 23:37:51,699 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020341 Performance: 781.219 ns/day 0.031 hours/ns 45.209 steps/s 2023-02-11 23:37:53,754 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.020386 Performance: 781.306 ns/day 0.031 hours/ns 45.214 steps/s 2023-02-11 23:37:55,810 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020400 Performance: 781.392 ns/day 0.031 hours/ns 45.219 steps/s 2023-02-11 23:37:56,525 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 12800 182.18 -5628.2 19967 -25595 -25595 0.80922 0.79667 -0.25742 4.7575e+05 2023-02-11 23:37:58,594 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020427 Performance: 781.076 ns/day 0.031 hours/ns 45.201 steps/s 2023-02-11 23:38:00,637 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020352 Performance: 781.169 ns/day 0.031 hours/ns 45.207 steps/s 2023-02-11 23:38:02,709 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020383 Performance: 781.246 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:38:04,751 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.020367 Performance: 781.339 ns/day 0.031 hours/ns 45.216 steps/s 2023-02-11 23:38:06,791 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020341 Performance: 781.433 ns/day 0.031 hours/ns 45.222 steps/s 2023-02-11 23:38:07,401 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 12900 179.5 -5836.2 19673 -25509 -25509 0.80677 0.80326 -0.26001 4.7953e+05 2023-02-11 23:38:09,527 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.020558 Performance: 781.146 ns/day 0.031 hours/ns 45.205 steps/s 2023-02-11 23:38:11,573 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020450 Performance: 781.237 ns/day 0.031 hours/ns 45.210 steps/s 2023-02-11 23:38:13,649 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020528 Performance: 781.311 ns/day 0.031 hours/ns 45.215 steps/s 2023-02-11 23:38:15,698 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020388 Performance: 781.400 ns/day 0.031 hours/ns 45.220 steps/s 2023-02-11 23:38:17,744 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020414 Performance: 781.489 ns/day 0.031 hours/ns 45.225 steps/s 2023-02-11 23:38:18,390 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 13000 178.58 -6078 19573 -25651 -25651 0.81012 0.80515 -0.26017 4.83e+05 2023-02-11 23:38:20,565 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.020472 Performance: 781.159 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 23:38:22,627 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020568 Performance: 781.240 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:38:24,689 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.020395 Performance: 781.321 ns/day 0.031 hours/ns 45.215 steps/s 2023-02-11 23:38:26,736 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.020537 Performance: 781.410 ns/day 0.031 hours/ns 45.220 steps/s 2023-02-11 23:38:28,783 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.020414 Performance: 781.499 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-11 23:38:29,524 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 13100 179.35 -5859.4 19657 -25517 -25517 0.81285 0.81083 -0.25998 4.8675e+05 2023-02-11 23:38:31,640 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020476 Performance: 781.151 ns/day 0.031 hours/ns 45.205 steps/s 2023-02-11 23:38:33,701 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020407 Performance: 781.232 ns/day 0.031 hours/ns 45.210 steps/s 2023-02-11 23:38:35,770 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020520 Performance: 781.309 ns/day 0.031 hours/ns 45.215 steps/s 2023-02-11 23:38:37,815 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020427 Performance: 781.398 ns/day 0.031 hours/ns 45.220 steps/s 2023-02-11 23:38:39,883 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020802 Performance: 781.475 ns/day 0.031 hours/ns 45.224 steps/s 2023-02-11 23:38:40,728 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 181.28 -5798.5 19869 -25668 -25668 0.82233 0.8198 -0.26005 4.9051e+05 2023-02-11 23:38:42,836 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020420 Performance: 781.078 ns/day 0.031 hours/ns 45.201 steps/s 2023-02-11 23:38:44,893 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.020459 Performance: 781.161 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 23:38:46,940 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020371 Performance: 781.249 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:38:48,989 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.023364 Performance: 781.336 ns/day 0.031 hours/ns 45.216 steps/s 2023-02-11 23:38:51,044 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020250 Performance: 781.419 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-11 23:38:51,817 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 180.24 -5910.8 19755 -25666 -25666 0.82847 0.82748 -0.25784 4.9431e+05 2023-02-11 23:38:53,899 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020496 Performance: 781.078 ns/day 0.031 hours/ns 45.201 steps/s 2023-02-11 23:38:55,956 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.020307 Performance: 781.160 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 23:38:57,996 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020337 Performance: 781.251 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:39:00,051 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.021194 Performance: 781.334 ns/day 0.031 hours/ns 45.216 steps/s 2023-02-11 23:39:02,099 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020450 Performance: 781.420 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-11 23:39:03,151 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 13400 181.03 -5618.9 19841 -25460 -25460 0.8306 0.8389 -0.25765 4.9818e+05 2023-02-11 23:39:05,294 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020420 Performance: 780.903 ns/day 0.031 hours/ns 45.191 steps/s 2023-02-11 23:39:07,340 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.020395 Performance: 780.990 ns/day 0.031 hours/ns 45.196 steps/s 2023-02-11 23:39:09,386 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.020431 Performance: 781.077 ns/day 0.031 hours/ns 45.201 steps/s 2023-02-11 23:39:11,438 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.020344 Performance: 781.162 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 23:39:13,498 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.020556 Performance: 781.241 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:39:14,650 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 178.93 -6176.2 19611 -25788 -25788 0.83311 0.84584 -0.26188 5.0164e+05 2023-02-11 23:39:16,680 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020441 Performance: 780.735 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-11 23:39:18,725 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020472 Performance: 780.822 ns/day 0.031 hours/ns 45.186 steps/s 2023-02-11 23:39:20,771 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020437 Performance: 780.909 ns/day 0.031 hours/ns 45.192 steps/s 2023-02-11 23:39:22,831 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020422 Performance: 780.989 ns/day 0.031 hours/ns 45.196 steps/s 2023-02-11 23:39:24,875 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.020399 Performance: 781.076 ns/day 0.031 hours/ns 45.201 steps/s 2023-02-11 23:39:25,925 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 13600 180.9 -5807.4 19827 -25635 -25635 0.84111 0.84976 -0.26828 5.0531e+05 2023-02-11 23:39:28,260 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020390 Performance: 780.469 ns/day 0.031 hours/ns 45.166 steps/s 2023-02-11 23:39:30,305 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.020405 Performance: 780.556 ns/day 0.031 hours/ns 45.171 steps/s 2023-02-11 23:39:32,373 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.021029 Performance: 780.631 ns/day 0.031 hours/ns 45.175 steps/s 2023-02-11 23:39:34,421 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.020435 Performance: 780.717 ns/day 0.031 hours/ns 45.180 steps/s 2023-02-11 23:39:36,476 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.020556 Performance: 780.798 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-11 23:39:37,413 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 174.28 -6552.6 19101 -25654 -25654 0.84837 0.85513 -0.27128 5.0897e+05 2023-02-11 23:39:39,452 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020447 Performance: 780.406 ns/day 0.031 hours/ns 45.162 steps/s 2023-02-11 23:39:41,496 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020405 Performance: 780.493 ns/day 0.031 hours/ns 45.167 steps/s 2023-02-11 23:39:43,560 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.020483 Performance: 780.570 ns/day 0.031 hours/ns 45.172 steps/s 2023-02-11 23:39:45,605 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.020400 Performance: 780.656 ns/day 0.031 hours/ns 45.177 steps/s 2023-02-11 23:39:47,651 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020321 Performance: 780.742 ns/day 0.031 hours/ns 45.182 steps/s 2023-02-11 23:39:48,443 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 13800 182.01 -5561.5 19948 -25510 -25510 0.85955 0.86595 -0.2675 5.1278e+05 2023-02-11 23:39:50,472 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020336 Performance: 780.432 ns/day 0.031 hours/ns 45.164 steps/s 2023-02-11 23:39:52,535 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.020579 Performance: 780.509 ns/day 0.031 hours/ns 45.168 steps/s 2023-02-11 23:39:54,584 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020510 Performance: 780.593 ns/day 0.031 hours/ns 45.173 steps/s 2023-02-11 23:39:56,632 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.020722 Performance: 780.677 ns/day 0.031 hours/ns 45.178 steps/s 2023-02-11 23:39:58,681 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020331 Performance: 780.761 ns/day 0.031 hours/ns 45.183 steps/s 2023-02-11 23:39:59,463 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 180.53 -5704 19787 -25491 -25491 0.8635 0.87017 -0.26842 5.1652e+05 2023-02-11 23:40:01,503 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.020369 Performance: 780.452 ns/day 0.031 hours/ns 45.165 steps/s 2023-02-11 23:40:03,566 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.020671 Performance: 780.529 ns/day 0.031 hours/ns 45.169 steps/s 2023-02-11 23:40:05,614 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020375 Performance: 780.613 ns/day 0.031 hours/ns 45.174 steps/s 2023-02-11 23:40:07,662 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.020459 Performance: 780.696 ns/day 0.031 hours/ns 45.179 steps/s 2023-02-11 23:40:09,708 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020498 Performance: 780.780 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-11 23:40:10,228 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 180.2 -5917.1 19751 -25668 -25668 0.86774 0.8802 -0.26714 5.2008e+05 2023-02-11 23:40:12,559 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020483 Performance: 780.460 ns/day 0.031 hours/ns 45.165 steps/s 2023-02-11 23:40:14,604 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020412 Performance: 780.544 ns/day 0.031 hours/ns 45.170 steps/s 2023-02-11 23:40:16,650 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.020558 Performance: 780.629 ns/day 0.031 hours/ns 45.175 steps/s 2023-02-11 23:40:18,706 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020517 Performance: 780.707 ns/day 0.031 hours/ns 45.180 steps/s 2023-02-11 23:40:20,752 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020602 Performance: 780.791 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-11 23:40:21,301 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 14100 179.39 -5795.4 19661 -25457 -25457 0.8763 0.89155 -0.27522 5.2386e+05 2023-02-11 23:40:23,456 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020595 Performance: 780.546 ns/day 0.031 hours/ns 45.170 steps/s 2023-02-11 23:40:25,519 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020471 Performance: 780.621 ns/day 0.031 hours/ns 45.175 steps/s 2023-02-11 23:40:27,563 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.020541 Performance: 780.706 ns/day 0.031 hours/ns 45.180 steps/s 2023-02-11 23:40:29,609 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020480 Performance: 780.789 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-11 23:40:31,656 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.020463 Performance: 780.872 ns/day 0.031 hours/ns 45.189 steps/s 2023-02-11 23:40:32,634 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 14200 182.11 -5593.8 19959 -25553 -25553 0.88346 0.89415 -0.27636 5.2731e+05 2023-02-11 23:40:34,725 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.020426 Performance: 780.447 ns/day 0.031 hours/ns 45.165 steps/s 2023-02-11 23:40:36,767 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020346 Performance: 780.532 ns/day 0.031 hours/ns 45.170 steps/s 2023-02-11 23:40:38,810 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020420 Performance: 780.617 ns/day 0.031 hours/ns 45.175 steps/s 2023-02-11 23:40:40,852 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020259 Performance: 780.702 ns/day 0.031 hours/ns 45.179 steps/s 2023-02-11 23:40:42,907 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020487 Performance: 780.780 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-11 23:40:43,657 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 14300 179.74 -5954.6 19700 -25655 -25655 0.88835 0.89776 -0.27584 5.3104e+05 2023-02-11 23:40:45,736 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020377 Performance: 780.476 ns/day 0.031 hours/ns 45.166 steps/s 2023-02-11 23:40:47,776 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020397 Performance: 780.562 ns/day 0.031 hours/ns 45.171 steps/s 2023-02-11 23:40:49,818 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020350 Performance: 780.646 ns/day 0.031 hours/ns 45.176 steps/s 2023-02-11 23:40:51,877 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020375 Performance: 780.722 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-11 23:40:53,935 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.020320 Performance: 780.798 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-11 23:40:54,580 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 14400 182.02 -5853.8 19949 -25803 -25803 0.8967 0.90862 -0.27095 5.3487e+05 2023-02-11 23:40:56,695 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.020360 Performance: 780.531 ns/day 0.031 hours/ns 45.170 steps/s 2023-02-11 23:40:58,739 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.020506 Performance: 780.614 ns/day 0.031 hours/ns 45.174 steps/s 2023-02-11 23:41:00,781 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020369 Performance: 780.697 ns/day 0.031 hours/ns 45.179 steps/s 2023-02-11 23:41:02,842 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020493 Performance: 780.772 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-11 23:41:04,888 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020361 Performance: 780.853 ns/day 0.031 hours/ns 45.188 steps/s 2023-02-11 23:41:05,618 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 14500 180.72 -5603.3 19808 -25411 -25411 0.90285 0.91657 -0.27202 5.3876e+05 2023-02-11 23:41:08,264 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.020313 Performance: 780.288 ns/day 0.031 hours/ns 45.156 steps/s 2023-02-11 23:41:10,321 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020464 Performance: 780.364 ns/day 0.031 hours/ns 45.160 steps/s 2023-02-11 23:41:12,392 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020346 Performance: 780.434 ns/day 0.031 hours/ns 45.164 steps/s 2023-02-11 23:41:14,440 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020511 Performance: 780.514 ns/day 0.031 hours/ns 45.169 steps/s 2023-02-11 23:41:16,485 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020366 Performance: 780.596 ns/day 0.031 hours/ns 45.173 steps/s 2023-02-11 23:41:16,929 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 14600 178.8 -5896.8 19597 -25494 -25494 0.90969 0.93093 -0.27535 5.4253e+05 2023-02-11 23:41:18,968 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.020439 Performance: 780.466 ns/day 0.031 hours/ns 45.166 steps/s 2023-02-11 23:41:21,015 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020604 Performance: 780.547 ns/day 0.031 hours/ns 45.171 steps/s 2023-02-11 23:41:23,077 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020555 Performance: 780.620 ns/day 0.031 hours/ns 45.175 steps/s 2023-02-11 23:41:25,126 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.020450 Performance: 780.699 ns/day 0.031 hours/ns 45.179 steps/s 2023-02-11 23:41:27,171 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020319 Performance: 780.780 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-11 23:41:27,869 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 14700 180.7 -5818.4 19805 -25624 -25624 0.9146 0.93963 -0.27238 5.4642e+05 2023-02-11 23:41:30,130 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020632 Performance: 780.422 ns/day 0.031 hours/ns 45.163 steps/s 2023-02-11 23:41:32,180 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.021865 Performance: 780.500 ns/day 0.031 hours/ns 45.168 steps/s 2023-02-11 23:41:34,238 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.020457 Performance: 780.575 ns/day 0.031 hours/ns 45.172 steps/s 2023-02-11 23:41:36,286 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.020429 Performance: 780.654 ns/day 0.031 hours/ns 45.177 steps/s 2023-02-11 23:41:38,333 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.020540 Performance: 780.734 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-11 23:41:38,939 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 14800 181.97 -5627.9 19944 -25572 -25572 0.9178 0.94645 -0.27322 5.5014e+05 2023-02-11 23:41:41,026 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020564 Performance: 780.506 ns/day 0.031 hours/ns 45.168 steps/s 2023-02-11 23:41:43,085 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020519 Performance: 780.579 ns/day 0.031 hours/ns 45.172 steps/s 2023-02-11 23:41:45,129 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.020466 Performance: 780.659 ns/day 0.031 hours/ns 45.177 steps/s 2023-02-11 23:41:47,172 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.020333 Performance: 780.741 ns/day 0.031 hours/ns 45.182 steps/s 2023-02-11 23:41:49,215 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020475 Performance: 780.821 ns/day 0.031 hours/ns 45.186 steps/s 2023-02-11 23:41:49,787 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 182.03 -5566.5 19950 -25517 -25517 0.92493 0.9536 -0.27741 5.5398e+05 2023-02-11 23:41:51,927 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020321 Performance: 780.585 ns/day 0.031 hours/ns 45.173 steps/s 2023-02-11 23:41:54,004 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020378 Performance: 780.650 ns/day 0.031 hours/ns 45.176 steps/s 2023-02-11 23:41:56,048 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.020437 Performance: 780.730 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-11 23:41:58,093 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.020369 Performance: 780.809 ns/day 0.031 hours/ns 45.186 steps/s 2023-02-11 23:42:00,140 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020383 Performance: 780.887 ns/day 0.031 hours/ns 45.190 steps/s 2023-02-11 23:42:00,806 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 15000 178.53 -6099.8 19567 -25667 -25667 0.93019 0.95525 -0.27956 5.5786e+05 2023-02-11 23:42:02,863 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020657 Performance: 780.647 ns/day 0.031 hours/ns 45.176 steps/s 2023-02-11 23:42:04,905 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020409 Performance: 780.728 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-11 23:42:06,946 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.020450 Performance: 780.809 ns/day 0.031 hours/ns 45.186 steps/s 2023-02-11 23:42:08,983 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.020380 Performance: 780.891 ns/day 0.031 hours/ns 45.190 steps/s 2023-02-11 23:42:11,028 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.020395 Performance: 780.970 ns/day 0.031 hours/ns 45.195 steps/s 2023-02-11 23:42:11,488 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 15100 182.32 -5349.3 19982 -25332 -25332 0.93734 0.95824 -0.27929 5.6185e+05 2023-02-11 23:42:13,779 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.020523 Performance: 780.718 ns/day 0.031 hours/ns 45.180 steps/s 2023-02-11 23:42:15,819 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.020233 Performance: 780.799 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-11 23:42:17,855 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020370 Performance: 780.881 ns/day 0.031 hours/ns 45.190 steps/s 2023-02-11 23:42:19,911 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020390 Performance: 780.954 ns/day 0.031 hours/ns 45.194 steps/s 2023-02-11 23:42:21,948 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.020226 Performance: 781.036 ns/day 0.031 hours/ns 45.199 steps/s 2023-02-11 23:42:22,690 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 15200 182.88 -5563 20044 -25607 -25607 0.94013 0.96696 -0.27906 5.6551e+05 2023-02-11 23:42:24,715 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020554 Performance: 780.779 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-11 23:42:26,751 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.020428 Performance: 780.861 ns/day 0.031 hours/ns 45.189 steps/s 2023-02-11 23:42:28,787 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020210 Performance: 780.943 ns/day 0.031 hours/ns 45.193 steps/s 2023-02-11 23:42:30,821 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.020427 Performance: 781.025 ns/day 0.031 hours/ns 45.198 steps/s 2023-02-11 23:42:32,874 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.020369 Performance: 781.099 ns/day 0.031 hours/ns 45.202 steps/s 2023-02-11 23:42:33,601 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 15300 180.35 -6076.4 19766 -25843 -25843 0.94798 0.97895 -0.28501 5.6909e+05 2023-02-11 23:42:35,624 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020426 Performance: 780.851 ns/day 0.031 hours/ns 45.188 steps/s 2023-02-11 23:42:37,668 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.020378 Performance: 780.929 ns/day 0.031 hours/ns 45.193 steps/s 2023-02-11 23:42:39,710 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020337 Performance: 781.007 ns/day 0.031 hours/ns 45.197 steps/s 2023-02-11 23:42:41,752 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020431 Performance: 781.086 ns/day 0.031 hours/ns 45.202 steps/s 2023-02-11 23:42:43,813 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.020295 Performance: 781.155 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 23:42:44,422 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 15400 179.66 -5981.6 19691 -25672 -25672 0.95453 0.99019 -0.28623 5.7284e+05 2023-02-11 23:42:46,572 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020370 Performance: 780.905 ns/day 0.031 hours/ns 45.191 steps/s 2023-02-11 23:42:48,614 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020446 Performance: 780.982 ns/day 0.031 hours/ns 45.196 steps/s 2023-02-11 23:42:50,660 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.020394 Performance: 781.059 ns/day 0.031 hours/ns 45.200 steps/s 2023-02-11 23:42:52,719 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.020333 Performance: 781.129 ns/day 0.031 hours/ns 45.204 steps/s 2023-02-11 23:42:54,763 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.020385 Performance: 781.205 ns/day 0.031 hours/ns 45.209 steps/s 2023-02-11 23:42:55,422 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 15500 180.64 -5860.5 19798 -25659 -25659 0.96352 0.99971 -0.28777 5.7659e+05 2023-02-11 23:42:57,482 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.020491 Performance: 780.975 ns/day 0.031 hours/ns 45.195 steps/s 2023-02-11 23:42:59,527 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020383 Performance: 781.051 ns/day 0.031 hours/ns 45.200 steps/s 2023-02-11 23:43:01,572 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020424 Performance: 781.127 ns/day 0.031 hours/ns 45.204 steps/s 2023-02-11 23:43:03,634 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.020975 Performance: 781.195 ns/day 0.031 hours/ns 45.208 steps/s 2023-02-11 23:43:05,680 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020525 Performance: 781.270 ns/day 0.031 hours/ns 45.212 steps/s 2023-02-11 23:43:06,149 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 179.39 -5791.3 19661 -25452 -25452 0.96899 1.0087 -0.29202 5.8037e+05 2023-02-11 23:43:08,441 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020361 Performance: 781.022 ns/day 0.031 hours/ns 45.198 steps/s 2023-02-11 23:43:10,483 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.020449 Performance: 781.098 ns/day 0.031 hours/ns 45.202 steps/s 2023-02-11 23:43:12,539 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020373 Performance: 781.169 ns/day 0.031 hours/ns 45.207 steps/s 2023-02-11 23:43:14,583 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020293 Performance: 781.245 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:43:16,626 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020479 Performance: 781.321 ns/day 0.031 hours/ns 45.215 steps/s 2023-02-11 23:43:17,550 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 177.02 -6064.1 19401 -25465 -25465 0.97493 1.0135 -0.2925 5.8414e+05 2023-02-11 23:43:19,671 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020479 Performance: 780.946 ns/day 0.031 hours/ns 45.194 steps/s 2023-02-11 23:43:21,714 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020577 Performance: 781.023 ns/day 0.031 hours/ns 45.198 steps/s 2023-02-11 23:43:23,771 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.020469 Performance: 781.092 ns/day 0.031 hours/ns 45.202 steps/s 2023-02-11 23:43:25,815 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.020431 Performance: 781.167 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 23:43:27,864 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020639 Performance: 781.241 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 23:43:28,817 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 15800 177.68 -6308.9 19473 -25782 -25782 0.97834 1.0163 -0.29819 5.876e+05 2023-02-11 23:43:30,888 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.020406 Performance: 780.878 ns/day 0.031 hours/ns 45.190 steps/s 2023-02-11 23:43:32,950 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020467 Performance: 780.945 ns/day 0.031 hours/ns 45.194 steps/s 2023-02-11 23:43:34,995 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.020486 Performance: 781.020 ns/day 0.031 hours/ns 45.198 steps/s 2023-02-11 23:43:37,043 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020587 Performance: 781.093 ns/day 0.031 hours/ns 45.202 steps/s 2023-02-11 23:43:39,099 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020520 Performance: 781.162 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 23:43:40,159 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 15900 177.51 -6302.8 19456 -25758 -25758 0.97722 1.0172 -0.29941 5.9126e+05 2023-02-11 23:43:42,212 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.021840 Performance: 780.763 ns/day 0.031 hours/ns 45.183 steps/s 2023-02-11 23:43:44,264 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.020323 Performance: 780.834 ns/day 0.031 hours/ns 45.187 steps/s 2023-02-11 23:43:46,312 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020510 Performance: 780.907 ns/day 0.031 hours/ns 45.191 steps/s 2023-02-11 23:43:48,360 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020383 Performance: 780.980 ns/day 0.031 hours/ns 45.196 steps/s 2023-02-11 23:43:50,407 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020346 Performance: 781.053 ns/day 0.031 hours/ns 45.200 steps/s 2023-02-11 23:43:51,202 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 16000 180.3 -5621.7 19761 -25383 -25383 0.98419 1.0202 -0.30116 5.9508e+05 2023-02-11 23:43:53,318 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020498 Performance: 780.745 ns/day 0.031 hours/ns 45.182 steps/s 2023-02-11 23:43:55,362 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.020244 Performance: 780.820 ns/day 0.031 hours/ns 45.186 steps/s 2023-02-11 23:43:57,405 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020307 Performance: 780.895 ns/day 0.031 hours/ns 45.191 steps/s 2023-02-11 23:43:59,449 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.020458 Performance: 780.969 ns/day 0.031 hours/ns 45.195 steps/s 2023-02-11 23:44:01,491 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020180 Performance: 781.043 ns/day 0.031 hours/ns 45.199 steps/s 2023-02-11 23:44:02,378 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 16100 180.14 -5740.9 19743 -25484 -25484 0.99135 1.03 -0.29836 5.9871e+05 2023-02-11 23:44:04,418 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020565 Performance: 780.730 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-11 23:44:06,462 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.020388 Performance: 780.804 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-11 23:44:08,506 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.020425 Performance: 780.879 ns/day 0.031 hours/ns 45.190 steps/s 2023-02-11 23:44:10,551 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020366 Performance: 780.952 ns/day 0.031 hours/ns 45.194 steps/s 2023-02-11 23:44:12,613 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020386 Performance: 781.017 ns/day 0.031 hours/ns 45.198 steps/s 2023-02-11 23:44:13,550 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 16200 179.49 -5731.9 19673 -25405 -25405 0.99364 1.0319 -0.30139 6.0254e+05 2023-02-11 23:44:15,630 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020402 Performance: 780.667 ns/day 0.031 hours/ns 45.178 steps/s 2023-02-11 23:44:17,701 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.020580 Performance: 780.729 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-11 23:44:19,801 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020445 Performance: 780.778 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-11 23:44:21,888 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020371 Performance: 780.833 ns/day 0.031 hours/ns 45.187 steps/s 2023-02-11 23:44:23,945 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020424 Performance: 780.901 ns/day 0.031 hours/ns 45.191 steps/s 2023-02-11 23:44:24,994 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 16300 179.09 -5996.4 19628 -25625 -25625 0.99625 1.0362 -0.2983 6.0628e+05 2023-02-11 23:44:27,033 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020319 Performance: 780.522 ns/day 0.031 hours/ns 45.169 steps/s 2023-02-11 23:44:29,077 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020473 Performance: 780.596 ns/day 0.031 hours/ns 45.173 steps/s 2023-02-11 23:44:31,125 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020349 Performance: 780.667 ns/day 0.031 hours/ns 45.177 steps/s 2023-02-11 23:44:33,189 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020294 Performance: 780.731 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-11 23:44:35,292 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.020388 Performance: 780.779 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-11 23:44:40,217 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 181.93 -5602.8 19940 -25542 -25542 1.0068 1.0394 -0.30221 6.101e+05 2023-02-11 23:44:42,256 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.021640 Performance: 778.743 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-11 23:44:44,306 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.020526 Performance: 778.815 ns/day 0.031 hours/ns 45.070 steps/s 2023-02-11 23:44:46,349 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020391 Performance: 778.890 ns/day 0.031 hours/ns 45.075 steps/s 2023-02-11 23:44:48,395 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.020418 Performance: 778.963 ns/day 0.031 hours/ns 45.079 steps/s 2023-02-11 23:44:50,443 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.020332 Performance: 779.036 ns/day 0.031 hours/ns 45.083 steps/s 2023-02-11 23:44:51,360 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 177.78 -5882.6 19484 -25367 -25367 1.013 1.0495 -0.29975 6.1361e+05 2023-02-11 23:44:53,422 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020331 Performance: 778.712 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-11 23:44:55,470 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020507 Performance: 778.785 ns/day 0.031 hours/ns 45.069 steps/s 2023-02-11 23:44:57,516 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020461 Performance: 778.858 ns/day 0.031 hours/ns 45.073 steps/s 2023-02-11 23:44:59,564 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020419 Performance: 778.931 ns/day 0.031 hours/ns 45.077 steps/s 2023-02-11 23:45:01,609 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020493 Performance: 779.004 ns/day 0.031 hours/ns 45.081 steps/s 2023-02-11 23:45:02,751 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 178.55 -6159.1 19569 -25728 -25728 1.0174 1.0557 -0.30314 6.173e+05 2023-02-11 23:45:04,842 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020429 Performance: 778.576 ns/day 0.031 hours/ns 45.056 steps/s 2023-02-11 23:45:06,930 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.020523 Performance: 778.631 ns/day 0.031 hours/ns 45.060 steps/s 2023-02-11 23:45:08,980 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020648 Performance: 778.702 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-11 23:45:11,025 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.020382 Performance: 778.775 ns/day 0.031 hours/ns 45.068 steps/s 2023-02-11 23:45:13,083 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020557 Performance: 778.843 ns/day 0.031 hours/ns 45.072 steps/s 2023-02-11 23:45:14,023 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 177.14 -6111.1 19415 -25526 -25526 1.0282 1.0627 -0.30648 6.2093e+05 2023-02-11 23:45:16,058 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.020366 Performance: 778.525 ns/day 0.031 hours/ns 45.054 steps/s 2023-02-11 23:45:18,181 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.020521 Performance: 778.566 ns/day 0.031 hours/ns 45.056 steps/s 2023-02-11 23:45:20,225 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020407 Performance: 778.640 ns/day 0.031 hours/ns 45.060 steps/s 2023-02-11 23:45:22,283 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.021637 Performance: 778.707 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-11 23:45:24,332 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020492 Performance: 778.778 ns/day 0.031 hours/ns 45.068 steps/s 2023-02-11 23:45:25,062 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 16800 180.18 -6010.2 19747 -25758 -25758 1.0379 1.0671 -0.3047 6.2455e+05 2023-02-11 23:45:27,141 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020468 Performance: 778.532 ns/day 0.031 hours/ns 45.054 steps/s 2023-02-11 23:45:29,183 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.020395 Performance: 778.606 ns/day 0.031 hours/ns 45.058 steps/s 2023-02-11 23:45:31,224 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.020350 Performance: 778.680 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-11 23:45:33,285 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020442 Performance: 778.746 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-11 23:45:35,329 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020410 Performance: 778.818 ns/day 0.031 hours/ns 45.071 steps/s 2023-02-11 23:45:35,829 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 16900 177.94 -6006.5 19503 -25509 -25509 1.0426 1.0748 -0.30173 6.2842e+05 2023-02-11 23:45:38,041 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020366 Performance: 778.614 ns/day 0.031 hours/ns 45.059 steps/s 2023-02-11 23:45:40,087 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.020392 Performance: 778.686 ns/day 0.031 hours/ns 45.063 steps/s 2023-02-11 23:45:42,150 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.021827 Performance: 778.750 ns/day 0.031 hours/ns 45.067 steps/s 2023-02-11 23:45:44,208 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020527 Performance: 778.817 ns/day 0.031 hours/ns 45.070 steps/s 2023-02-11 23:45:46,251 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.020494 Performance: 778.889 ns/day 0.031 hours/ns 45.075 steps/s 2023-02-11 23:45:46,978 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 178.86 -6083.4 19603 -25686 -25686 1.0504 1.0808 -0.30303 6.3208e+05 2023-02-11 23:45:49,013 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020509 Performance: 778.665 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-11 23:45:51,058 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.020415 Performance: 778.737 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-11 23:45:53,119 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020579 Performance: 778.802 ns/day 0.031 hours/ns 45.070 steps/s 2023-02-11 23:45:55,164 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020478 Performance: 778.874 ns/day 0.031 hours/ns 45.074 steps/s 2023-02-11 23:45:57,207 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020286 Performance: 778.946 ns/day 0.031 hours/ns 45.078 steps/s 2023-02-11 23:45:59,316 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 17100 177.74 -6122 19481 -25603 -25603 1.0572 1.0869 -0.30397 6.3587e+05 2023-02-11 23:46:01,365 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020361 Performance: 778.151 ns/day 0.031 hours/ns 45.032 steps/s 2023-02-11 23:46:03,430 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020408 Performance: 778.214 ns/day 0.031 hours/ns 45.036 steps/s 2023-02-11 23:46:05,476 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.020404 Performance: 778.286 ns/day 0.031 hours/ns 45.040 steps/s 2023-02-11 23:46:07,520 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020519 Performance: 778.357 ns/day 0.031 hours/ns 45.044 steps/s 2023-02-11 23:46:09,565 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020506 Performance: 778.429 ns/day 0.031 hours/ns 45.048 steps/s 2023-02-11 23:46:10,295 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 179.92 -6046.9 19720 -25767 -25767 1.0626 1.0939 -0.30447 6.396e+05 2023-02-11 23:46:12,392 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.020465 Performance: 778.182 ns/day 0.031 hours/ns 45.034 steps/s 2023-02-11 23:46:14,436 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020433 Performance: 778.253 ns/day 0.031 hours/ns 45.038 steps/s 2023-02-11 23:46:16,478 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020481 Performance: 778.326 ns/day 0.031 hours/ns 45.042 steps/s 2023-02-11 23:46:18,523 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020496 Performance: 778.397 ns/day 0.031 hours/ns 45.046 steps/s 2023-02-11 23:46:20,568 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020365 Performance: 778.468 ns/day 0.031 hours/ns 45.050 steps/s 2023-02-11 23:46:21,323 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 17300 180.58 -5819.1 19792 -25611 -25611 1.0669 1.0997 -0.30318 6.4346e+05 2023-02-11 23:46:23,374 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020359 Performance: 778.230 ns/day 0.031 hours/ns 45.036 steps/s 2023-02-11 23:46:25,419 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.020335 Performance: 778.302 ns/day 0.031 hours/ns 45.041 steps/s 2023-02-11 23:46:27,463 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020331 Performance: 778.373 ns/day 0.031 hours/ns 45.045 steps/s 2023-02-11 23:46:29,504 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.020414 Performance: 778.445 ns/day 0.031 hours/ns 45.049 steps/s 2023-02-11 23:46:31,546 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020367 Performance: 778.516 ns/day 0.031 hours/ns 45.053 steps/s 2023-02-11 23:46:32,027 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 17400 178.46 -5957.5 19560 -25517 -25517 1.0808 1.1073 -0.30489 6.4719e+05 2023-02-11 23:46:34,335 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020280 Performance: 778.287 ns/day 0.031 hours/ns 45.040 steps/s 2023-02-11 23:46:36,377 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020306 Performance: 778.359 ns/day 0.031 hours/ns 45.044 steps/s 2023-02-11 23:46:38,418 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020425 Performance: 778.431 ns/day 0.031 hours/ns 45.048 steps/s 2023-02-11 23:46:40,460 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.020343 Performance: 778.502 ns/day 0.031 hours/ns 45.052 steps/s 2023-02-11 23:46:42,517 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.020200 Performance: 778.568 ns/day 0.031 hours/ns 45.056 steps/s 2023-02-11 23:46:43,322 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 179.36 -5823.5 19658 -25482 -25482 1.0907 1.1126 -0.30588 6.5088e+05 2023-02-11 23:46:45,359 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020310 Performance: 778.318 ns/day 0.031 hours/ns 45.042 steps/s 2023-02-11 23:46:47,401 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020465 Performance: 778.390 ns/day 0.031 hours/ns 45.046 steps/s 2023-02-11 23:46:49,445 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020364 Performance: 778.460 ns/day 0.031 hours/ns 45.050 steps/s 2023-02-11 23:46:51,490 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020315 Performance: 778.529 ns/day 0.031 hours/ns 45.054 steps/s 2023-02-11 23:46:53,548 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020584 Performance: 778.594 ns/day 0.031 hours/ns 45.058 steps/s 2023-02-11 23:46:54,254 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 17600 178.51 -5929.9 19565 -25495 -25495 1.0954 1.121 -0.30867 6.5461e+05 2023-02-11 23:46:56,319 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020399 Performance: 778.374 ns/day 0.031 hours/ns 45.045 steps/s 2023-02-11 23:46:58,361 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020306 Performance: 778.445 ns/day 0.031 hours/ns 45.049 steps/s 2023-02-11 23:47:00,403 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020394 Performance: 778.516 ns/day 0.031 hours/ns 45.053 steps/s 2023-02-11 23:47:02,461 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.020430 Performance: 778.580 ns/day 0.031 hours/ns 45.057 steps/s 2023-02-11 23:47:04,505 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.020409 Performance: 778.650 ns/day 0.031 hours/ns 45.061 steps/s 2023-02-11 23:47:05,175 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 17700 178.6 -5964.6 19575 -25539 -25539 1.096 1.1267 -0.31114 6.5822e+05 2023-02-11 23:47:07,247 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020380 Performance: 778.442 ns/day 0.031 hours/ns 45.049 steps/s 2023-02-11 23:47:09,290 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.020400 Performance: 778.512 ns/day 0.031 hours/ns 45.053 steps/s 2023-02-11 23:47:11,337 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.020383 Performance: 778.580 ns/day 0.031 hours/ns 45.057 steps/s 2023-02-11 23:47:13,400 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.020454 Performance: 778.642 ns/day 0.031 hours/ns 45.060 steps/s 2023-02-11 23:47:15,444 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.020399 Performance: 778.711 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-11 23:47:16,045 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 17800 180.91 -5728.3 19828 -25557 -25557 1.1097 1.1314 -0.30783 6.619e+05 2023-02-11 23:47:18,201 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020316 Performance: 778.500 ns/day 0.031 hours/ns 45.052 steps/s 2023-02-11 23:47:20,245 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.020559 Performance: 778.568 ns/day 0.031 hours/ns 45.056 steps/s 2023-02-11 23:47:22,303 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.021647 Performance: 778.632 ns/day 0.031 hours/ns 45.060 steps/s 2023-02-11 23:47:24,351 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020604 Performance: 778.699 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-11 23:47:26,395 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.020344 Performance: 778.768 ns/day 0.031 hours/ns 45.068 steps/s 2023-02-11 23:47:27,053 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 17900 181.53 -5727.2 19896 -25623 -25623 1.1117 1.1369 -0.31331 6.6565e+05 2023-02-11 23:47:29,159 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020516 Performance: 778.554 ns/day 0.031 hours/ns 45.055 steps/s 2023-02-11 23:47:31,204 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020538 Performance: 778.623 ns/day 0.031 hours/ns 45.059 steps/s 2023-02-11 23:47:33,266 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020370 Performance: 778.684 ns/day 0.031 hours/ns 45.063 steps/s 2023-02-11 23:47:35,307 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020256 Performance: 778.754 ns/day 0.031 hours/ns 45.067 steps/s 2023-02-11 23:47:37,347 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020573 Performance: 778.824 ns/day 0.031 hours/ns 45.071 steps/s 2023-02-11 23:47:38,088 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 18000 182.23 -5741 19972 -25713 -25713 1.1225 1.1408 -0.32143 6.6929e+05 2023-02-11 23:47:40,122 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020474 Performance: 778.607 ns/day 0.031 hours/ns 45.058 steps/s 2023-02-11 23:47:42,173 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.021778 Performance: 778.672 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-11 23:47:44,230 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020309 Performance: 778.735 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-11 23:47:46,274 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020492 Performance: 778.803 ns/day 0.031 hours/ns 45.070 steps/s 2023-02-11 23:47:48,321 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.020512 Performance: 778.870 ns/day 0.031 hours/ns 45.073 steps/s 2023-02-11 23:47:49,011 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 18100 181.86 -5533 19932 -25466 -25466 1.128 1.1403 -0.32771 6.7282e+05 2023-02-11 23:47:51,149 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.020342 Performance: 778.634 ns/day 0.031 hours/ns 45.060 steps/s 2023-02-11 23:47:53,210 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.020426 Performance: 778.695 ns/day 0.031 hours/ns 45.063 steps/s 2023-02-11 23:47:55,257 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020502 Performance: 778.762 ns/day 0.031 hours/ns 45.067 steps/s 2023-02-11 23:47:57,303 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020444 Performance: 778.828 ns/day 0.031 hours/ns 45.071 steps/s 2023-02-11 23:47:59,349 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.020236 Performance: 778.895 ns/day 0.031 hours/ns 45.075 steps/s 2023-02-11 23:47:59,780 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 18200 179.52 -6047.9 19676 -25724 -25724 1.1334 1.1503 -0.32699 6.7652e+05 2023-02-11 23:48:02,074 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020321 Performance: 778.700 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-11 23:48:04,157 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020514 Performance: 778.752 ns/day 0.031 hours/ns 45.067 steps/s 2023-02-11 23:48:06,199 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020431 Performance: 778.820 ns/day 0.031 hours/ns 45.071 steps/s 2023-02-11 23:48:08,242 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020468 Performance: 778.888 ns/day 0.031 hours/ns 45.075 steps/s 2023-02-11 23:48:10,286 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020289 Performance: 778.955 ns/day 0.031 hours/ns 45.078 steps/s 2023-02-11 23:48:11,042 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 18300 180.04 -5919.2 19732 -25652 -25652 1.1385 1.1549 -0.32604 6.8016e+05 2023-02-11 23:48:13,260 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.020392 Performance: 778.665 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-11 23:48:15,304 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.020391 Performance: 778.732 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-11 23:48:17,348 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020215 Performance: 778.799 ns/day 0.031 hours/ns 45.069 steps/s 2023-02-11 23:48:19,392 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020486 Performance: 778.866 ns/day 0.031 hours/ns 45.073 steps/s 2023-02-11 23:48:21,434 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.020424 Performance: 778.933 ns/day 0.031 hours/ns 45.077 steps/s 2023-02-11 23:48:22,414 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 18400 181.2 -5706.6 19859 -25566 -25566 1.1454 1.1625 -0.32701 6.8398e+05 2023-02-11 23:48:24,438 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020358 Performance: 778.634 ns/day 0.031 hours/ns 45.060 steps/s 2023-02-11 23:48:26,483 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020641 Performance: 778.700 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-11 23:48:28,527 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020339 Performance: 778.767 ns/day 0.031 hours/ns 45.068 steps/s 2023-02-11 23:48:30,570 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020289 Performance: 778.833 ns/day 0.031 hours/ns 45.071 steps/s 2023-02-11 23:48:32,628 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.020582 Performance: 778.894 ns/day 0.031 hours/ns 45.075 steps/s 2023-02-11 23:48:33,663 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 18500 175.73 -6381 19260 -25641 -25641 1.1478 1.1647 -0.32994 6.8738e+05 2023-02-11 23:48:35,695 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.020573 Performance: 778.573 ns/day 0.031 hours/ns 45.056 steps/s 2023-02-11 23:48:37,739 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.020460 Performance: 778.640 ns/day 0.031 hours/ns 45.060 steps/s 2023-02-11 23:48:39,783 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.020277 Performance: 778.706 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-11 23:48:41,827 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020655 Performance: 778.772 ns/day 0.031 hours/ns 45.068 steps/s 2023-02-11 23:48:43,887 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020402 Performance: 778.832 ns/day 0.031 hours/ns 45.071 steps/s 2023-02-11 23:48:44,647 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 18600 181.5 -5803.3 19892 -25696 -25696 1.1492 1.1712 -0.32829 6.9123e+05 2023-02-11 23:48:46,675 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020285 Performance: 778.617 ns/day 0.031 hours/ns 45.059 steps/s 2023-02-11 23:48:48,718 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.020476 Performance: 778.684 ns/day 0.031 hours/ns 45.063 steps/s 2023-02-11 23:48:50,764 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020426 Performance: 778.749 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-11 23:48:52,826 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020536 Performance: 778.808 ns/day 0.031 hours/ns 45.070 steps/s 2023-02-11 23:48:54,869 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020455 Performance: 778.874 ns/day 0.031 hours/ns 45.074 steps/s 2023-02-11 23:48:55,552 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 18700 181.33 -5754.2 19874 -25628 -25628 1.1581 1.1802 -0.3353 6.9507e+05 2023-02-11 23:48:57,694 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.020498 Performance: 778.646 ns/day 0.031 hours/ns 45.061 steps/s 2023-02-11 23:48:59,740 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.020510 Performance: 778.711 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-11 23:49:01,806 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020543 Performance: 778.769 ns/day 0.031 hours/ns 45.068 steps/s 2023-02-11 23:49:03,863 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.020309 Performance: 778.829 ns/day 0.031 hours/ns 45.071 steps/s 2023-02-11 23:49:05,911 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.020532 Performance: 778.892 ns/day 0.031 hours/ns 45.075 steps/s 2023-02-11 23:49:06,664 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 18800 181.48 -5716.1 19891 -25607 -25607 1.1665 1.1849 -0.33776 6.9879e+05 2023-02-11 23:49:08,701 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020471 Performance: 778.680 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-11 23:49:10,744 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020408 Performance: 778.745 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-11 23:49:12,803 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020454 Performance: 778.805 ns/day 0.031 hours/ns 45.070 steps/s 2023-02-11 23:49:14,846 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.020411 Performance: 778.870 ns/day 0.031 hours/ns 45.074 steps/s 2023-02-11 23:49:16,885 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020358 Performance: 778.937 ns/day 0.031 hours/ns 45.077 steps/s 2023-02-11 23:49:17,706 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 18900 180.05 -5888.3 19734 -25622 -25622 1.1726 1.1925 -0.33222 7.025e+05 2023-02-11 23:49:19,804 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.020413 Performance: 778.677 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-11 23:49:21,848 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020239 Performance: 778.742 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-11 23:49:23,902 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.020465 Performance: 778.803 ns/day 0.031 hours/ns 45.070 steps/s 2023-02-11 23:49:25,944 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.020520 Performance: 778.868 ns/day 0.031 hours/ns 45.073 steps/s 2023-02-11 23:49:27,987 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020357 Performance: 778.933 ns/day 0.031 hours/ns 45.077 steps/s 2023-02-11 23:49:28,735 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 19000 179.28 -6152.1 19649 -25801 -25801 1.1797 1.1989 -0.33259 7.0606e+05 2023-02-11 23:49:30,776 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.020424 Performance: 778.722 ns/day 0.031 hours/ns 45.065 steps/s 2023-02-11 23:49:32,833 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020220 Performance: 778.782 ns/day 0.031 hours/ns 45.068 steps/s 2023-02-11 23:49:34,872 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.020312 Performance: 778.849 ns/day 0.031 hours/ns 45.072 steps/s 2023-02-11 23:49:36,912 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020398 Performance: 778.914 ns/day 0.031 hours/ns 45.076 steps/s 2023-02-11 23:49:38,952 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020387 Performance: 778.980 ns/day 0.031 hours/ns 45.080 steps/s 2023-02-11 23:49:39,411 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 19100 179.16 -5935 19636 -25571 -25571 1.19 1.2048 -0.33611 7.1e+05 2023-02-11 23:49:41,736 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020348 Performance: 778.772 ns/day 0.031 hours/ns 45.068 steps/s 2023-02-11 23:49:43,790 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020300 Performance: 778.832 ns/day 0.031 hours/ns 45.071 steps/s 2023-02-11 23:49:45,830 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020420 Performance: 778.898 ns/day 0.031 hours/ns 45.075 steps/s 2023-02-11 23:49:47,871 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020426 Performance: 778.963 ns/day 0.031 hours/ns 45.079 steps/s 2023-02-11 23:49:49,912 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020618 Performance: 779.028 ns/day 0.031 hours/ns 45.083 steps/s 2023-02-11 23:49:50,599 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 19200 179.77 -6019.2 19703 -25723 -25723 1.1873 1.2143 -0.3373 7.1378e+05 2023-02-11 23:49:52,767 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.020531 Performance: 778.795 ns/day 0.031 hours/ns 45.069 steps/s 2023-02-11 23:49:54,810 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020447 Performance: 778.859 ns/day 0.031 hours/ns 45.073 steps/s 2023-02-11 23:49:56,852 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.020390 Performance: 778.924 ns/day 0.031 hours/ns 45.077 steps/s 2023-02-11 23:49:58,893 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020378 Performance: 778.988 ns/day 0.031 hours/ns 45.080 steps/s 2023-02-11 23:50:00,937 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020499 Performance: 779.052 ns/day 0.031 hours/ns 45.084 steps/s 2023-02-11 23:50:01,643 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 19300 180.13 -5999.5 19742 -25742 -25742 1.191 1.222 -0.33728 7.1765e+05 2023-02-11 23:50:03,708 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020443 Performance: 778.851 ns/day 0.031 hours/ns 45.072 steps/s 2023-02-11 23:50:05,753 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020515 Performance: 778.914 ns/day 0.031 hours/ns 45.076 steps/s 2023-02-11 23:50:07,796 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.020435 Performance: 778.978 ns/day 0.031 hours/ns 45.080 steps/s 2023-02-11 23:50:09,838 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020511 Performance: 779.041 ns/day 0.031 hours/ns 45.083 steps/s 2023-02-11 23:50:11,882 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020326 Performance: 779.105 ns/day 0.031 hours/ns 45.087 steps/s 2023-02-11 23:50:12,628 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 19400 176.98 -6017.3 19397 -25414 -25414 1.196 1.2286 -0.34539 7.2148e+05 2023-02-11 23:50:14,680 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.020368 Performance: 778.895 ns/day 0.031 hours/ns 45.075 steps/s 2023-02-11 23:50:16,720 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020413 Performance: 778.959 ns/day 0.031 hours/ns 45.079 steps/s 2023-02-11 23:50:18,766 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020496 Performance: 779.021 ns/day 0.031 hours/ns 45.082 steps/s 2023-02-11 23:50:20,816 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.020473 Performance: 779.082 ns/day 0.031 hours/ns 45.086 steps/s 2023-02-11 23:50:22,876 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020503 Performance: 779.139 ns/day 0.031 hours/ns 45.089 steps/s 2023-02-11 23:50:23,408 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 19500 178.36 -6070.3 19548 -25618 -25618 1.2015 1.2364 -0.34882 7.2545e+05 2023-02-11 23:50:25,578 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020630 Performance: 778.965 ns/day 0.031 hours/ns 45.079 steps/s 2023-02-11 23:50:27,624 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020582 Performance: 779.026 ns/day 0.031 hours/ns 45.083 steps/s 2023-02-11 23:50:29,685 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020537 Performance: 779.083 ns/day 0.031 hours/ns 45.086 steps/s 2023-02-11 23:50:31,745 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.020672 Performance: 779.140 ns/day 0.031 hours/ns 45.089 steps/s 2023-02-11 23:50:33,805 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020478 Performance: 779.196 ns/day 0.031 hours/ns 45.092 steps/s 2023-02-11 23:50:34,421 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 19600 180.06 -5810.2 19735 -25545 -25545 1.2097 1.2457 -0.33962 7.2904e+05 2023-02-11 23:50:36,601 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.020404 Performance: 778.989 ns/day 0.031 hours/ns 45.080 steps/s 2023-02-11 23:50:38,643 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020403 Performance: 779.052 ns/day 0.031 hours/ns 45.084 steps/s 2023-02-11 23:50:40,685 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020308 Performance: 779.115 ns/day 0.031 hours/ns 45.088 steps/s 2023-02-11 23:50:42,743 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.020365 Performance: 779.172 ns/day 0.031 hours/ns 45.091 steps/s 2023-02-11 23:50:44,790 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.020501 Performance: 779.233 ns/day 0.031 hours/ns 45.095 steps/s 2023-02-11 23:50:45,597 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 179.72 -5748.7 19698 -25447 -25447 1.2161 1.2501 -0.34286 7.3262e+05 2023-02-11 23:50:47,867 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.022522 Performance: 778.927 ns/day 0.031 hours/ns 45.077 steps/s 2023-02-11 23:50:50,121 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.022544 Performance: 778.914 ns/day 0.031 hours/ns 45.076 steps/s 2023-02-11 23:50:52,392 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.022580 Performance: 778.896 ns/day 0.031 hours/ns 45.075 steps/s 2023-02-11 23:50:54,641 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.022846 Performance: 778.885 ns/day 0.031 hours/ns 45.074 steps/s 2023-02-11 23:50:56,891 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.022449 Performance: 778.874 ns/day 0.031 hours/ns 45.074 steps/s 2023-02-11 23:50:57,601 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 19800 178.92 -6024.5 19610 -25635 -25635 1.2235 1.2553 -0.35023 7.3636e+05 2023-02-11 23:50:59,831 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.022580 Performance: 778.618 ns/day 0.031 hours/ns 45.059 steps/s 2023-02-11 23:51:02,081 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.022480 Performance: 778.607 ns/day 0.031 hours/ns 45.058 steps/s 2023-02-11 23:51:04,348 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.022647 Performance: 778.591 ns/day 0.031 hours/ns 45.057 steps/s 2023-02-11 23:51:06,748 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.022478 Performance: 778.527 ns/day 0.031 hours/ns 45.054 steps/s 2023-02-11 23:51:08,996 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.022328 Performance: 778.517 ns/day 0.031 hours/ns 45.053 steps/s 2023-02-11 23:51:09,671 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 19900 180.09 -5884.3 19738 -25622 -25622 1.234 1.2646 -0.35221 7.4e+05 2023-02-11 23:51:11,899 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.022491 Performance: 778.276 ns/day 0.031 hours/ns 45.039 steps/s 2023-02-11 23:51:14,210 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.022572 Performance: 778.244 ns/day 0.031 hours/ns 45.037 steps/s 2023-02-11 23:51:16,468 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.022600 Performance: 778.231 ns/day 0.031 hours/ns 45.037 steps/s 2023-02-11 23:51:18,717 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.022424 Performance: 778.221 ns/day 0.031 hours/ns 45.036 steps/s 2023-02-11 23:51:20,982 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.022372 Performance: 778.206 ns/day 0.031 hours/ns 45.035 steps/s 2023-02-11 23:51:21,701 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 20000 180.03 -5863 19732 -25595 -25595 1.2377 1.2661 -0.3544 7.4402e+05 2023-02-11 23:51:21,702 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:37:03.119479 Setup time: 00:00:01.883985 MD loop time: 00:37:01.235494