2023-02-12 02:47:34,596 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. 2023-02-12 02:47:34,598 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.16/T=110/config.tomli as .toml 2023-02-12 02:47:34,614 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.16/T=110/config.tomli as .toml file 2023-02-12 02:47:34,614 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/554665/out_tempseries_test/a=6.16/T=110/config.tomli -------------------------------------------------- n_steps: 100000 time_step: 0.2 mesh_size: [200, 200, 200] sigma: 0 kappa: 1000000 box_size: [8.008, 8.008, 8.008] n_print: 500 tau: 0.01 start_temperature: 110 target_temperature: 110 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/users/samiransen23/554665/out_tempseries_test/a=6.16/T=110/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/samiransen23/554665/hymd/__main__.py out_tempseries_test/a=6.16/T=110/config.tomli out_tempseries_test/a=6.16/T=110/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.16/T=110 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-12 02:47:34,765 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-12 02:47:34,783 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 12056.136334241999, actual kinetic energy generated: 12056.135683728218 2023-02-12 02:47:35,169 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-12 02:47:35,989 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 110 -30505 12056 -42561 -42561 -0.00076195 0.00027621 -0.00053336 -2.8573e-05 2023-02-12 02:47:35,989 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-12 02:47:38,194 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020668 Performance: 791.606 ns/day 0.030 hours/ns 45.811 steps/s 2023-02-12 02:47:40,289 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.020593 Performance: 807.728 ns/day 0.030 hours/ns 46.744 steps/s 2023-02-12 02:47:42,350 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.020354 Performance: 817.705 ns/day 0.029 hours/ns 47.321 steps/s 2023-02-12 02:47:44,389 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020382 Performance: 824.917 ns/day 0.029 hours/ns 47.738 steps/s 2023-02-12 02:47:46,444 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.020384 Performance: 828.102 ns/day 0.029 hours/ns 47.923 steps/s 2023-02-12 02:47:47,112 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 109.08 -20641 11955 -32596 -32596 0.0088386 0.01082 -0.00049527 1566.8 2023-02-12 02:47:49,158 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.021905 Performance: 788.618 ns/day 0.030 hours/ns 45.638 steps/s 2023-02-12 02:47:51,218 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.020443 Performance: 795.413 ns/day 0.030 hours/ns 46.031 steps/s 2023-02-12 02:47:53,270 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020380 Performance: 800.968 ns/day 0.030 hours/ns 46.352 steps/s 2023-02-12 02:47:55,313 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.020347 Performance: 805.709 ns/day 0.030 hours/ns 46.627 steps/s 2023-02-12 02:47:57,382 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020447 Performance: 808.567 ns/day 0.030 hours/ns 46.792 steps/s 2023-02-12 02:47:58,063 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 109.37 -20635 11987 -32622 -32622 0.018706 0.019063 -0.00076195 2946.6 2023-02-12 02:48:00,148 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020454 Performance: 787.516 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-12 02:48:02,198 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020304 Performance: 791.835 ns/day 0.030 hours/ns 45.824 steps/s 2023-02-12 02:48:04,251 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020197 Performance: 795.470 ns/day 0.030 hours/ns 46.034 steps/s 2023-02-12 02:48:06,283 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.020305 Performance: 799.147 ns/day 0.030 hours/ns 46.247 steps/s 2023-02-12 02:48:08,335 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020574 Performance: 801.880 ns/day 0.030 hours/ns 46.405 steps/s 2023-02-12 02:48:08,976 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 111.79 -20411 12252 -32662 -32662 0.023897 0.02422 -0.0013906 4308.7 2023-02-12 02:48:11,153 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020234 Performance: 786.753 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 02:48:13,206 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020359 Performance: 789.793 ns/day 0.030 hours/ns 45.706 steps/s 2023-02-12 02:48:15,258 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020334 Performance: 792.518 ns/day 0.030 hours/ns 45.863 steps/s 2023-02-12 02:48:17,295 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020491 Performance: 795.273 ns/day 0.030 hours/ns 46.023 steps/s 2023-02-12 02:48:19,367 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.020257 Performance: 797.113 ns/day 0.030 hours/ns 46.129 steps/s 2023-02-12 02:48:20,049 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 109.03 -20614 11950 -32564 -32564 0.030621 0.03264 -0.005686 5671.6 2023-02-12 02:48:22,135 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020297 Performance: 786.754 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 02:48:24,187 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020380 Performance: 789.113 ns/day 0.030 hours/ns 45.666 steps/s 2023-02-12 02:48:26,235 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.020442 Performance: 791.343 ns/day 0.030 hours/ns 45.795 steps/s 2023-02-12 02:48:28,263 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.020216 Performance: 793.691 ns/day 0.030 hours/ns 45.931 steps/s 2023-02-12 02:48:30,334 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020210 Performance: 795.247 ns/day 0.030 hours/ns 46.021 steps/s 2023-02-12 02:48:31,167 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 110.08 -20652 12065 -32717 -32717 0.038593 0.044193 -0.0045717 7099.8 2023-02-12 02:48:33,200 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020259 Performance: 785.611 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 02:48:35,247 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.020107 Performance: 787.631 ns/day 0.030 hours/ns 45.580 steps/s 2023-02-12 02:48:37,294 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.020260 Performance: 789.514 ns/day 0.030 hours/ns 45.689 steps/s 2023-02-12 02:48:39,343 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020499 Performance: 791.261 ns/day 0.030 hours/ns 45.791 steps/s 2023-02-12 02:48:41,378 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.020313 Performance: 793.059 ns/day 0.030 hours/ns 45.895 steps/s 2023-02-12 02:48:42,092 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 110.87 -20480 12151 -32632 -32632 0.048146 0.054784 -0.0049336 8561.8 2023-02-12 02:48:44,131 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020165 Performance: 786.377 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 02:48:46,160 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.020389 Performance: 788.270 ns/day 0.030 hours/ns 45.617 steps/s 2023-02-12 02:48:48,210 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020729 Performance: 789.817 ns/day 0.030 hours/ns 45.707 steps/s 2023-02-12 02:48:50,260 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.020482 Performance: 791.283 ns/day 0.030 hours/ns 45.792 steps/s 2023-02-12 02:48:52,289 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.020306 Performance: 792.893 ns/day 0.030 hours/ns 45.885 steps/s 2023-02-12 02:48:53,015 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 111.43 -20324 12213 -32537 -32537 0.057889 0.067985 -0.0080005 9936.5 2023-02-12 02:48:55,043 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020386 Performance: 787.124 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 02:48:57,073 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020472 Performance: 788.732 ns/day 0.030 hours/ns 45.644 steps/s 2023-02-12 02:48:59,132 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.026792 Performance: 789.979 ns/day 0.030 hours/ns 45.716 steps/s 2023-02-12 02:49:01,177 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.020183 Performance: 791.300 ns/day 0.030 hours/ns 45.793 steps/s 2023-02-12 02:49:03,207 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020406 Performance: 792.700 ns/day 0.030 hours/ns 45.874 steps/s 2023-02-12 02:49:03,914 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 109.63 -20539 12015 -32554 -32554 0.061375 0.075052 -0.010591 11299 2023-02-12 02:49:05,944 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.020372 Performance: 787.787 ns/day 0.030 hours/ns 45.590 steps/s 2023-02-12 02:49:07,979 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020373 Performance: 789.146 ns/day 0.030 hours/ns 45.668 steps/s 2023-02-12 02:49:10,030 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020379 Performance: 790.305 ns/day 0.030 hours/ns 45.735 steps/s 2023-02-12 02:49:12,082 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020283 Performance: 791.414 ns/day 0.030 hours/ns 45.799 steps/s 2023-02-12 02:49:14,115 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020332 Performance: 792.629 ns/day 0.030 hours/ns 45.870 steps/s 2023-02-12 02:49:14,694 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 111.34 -20542 12203 -32745 -32745 0.065147 0.081757 -0.012372 12667 2023-02-12 02:49:16,835 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020469 Performance: 788.384 ns/day 0.030 hours/ns 45.624 steps/s 2023-02-12 02:49:18,869 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020293 Performance: 789.590 ns/day 0.030 hours/ns 45.694 steps/s 2023-02-12 02:49:20,926 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.020385 Performance: 790.585 ns/day 0.030 hours/ns 45.751 steps/s 2023-02-12 02:49:22,980 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020205 Performance: 791.558 ns/day 0.030 hours/ns 45.808 steps/s 2023-02-12 02:49:25,015 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.020330 Performance: 792.630 ns/day 0.030 hours/ns 45.870 steps/s 2023-02-12 02:49:25,760 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 111.4 -20528 12209 -32737 -32737 0.067851 0.089067 -0.01622 14082 2023-02-12 02:49:27,798 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020173 Performance: 788.359 ns/day 0.030 hours/ns 45.623 steps/s 2023-02-12 02:49:29,851 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020360 Performance: 789.318 ns/day 0.030 hours/ns 45.678 steps/s 2023-02-12 02:49:31,904 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020414 Performance: 790.243 ns/day 0.030 hours/ns 45.732 steps/s 2023-02-12 02:49:33,940 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020370 Performance: 791.255 ns/day 0.030 hours/ns 45.790 steps/s 2023-02-12 02:49:35,974 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020242 Performance: 792.242 ns/day 0.030 hours/ns 45.847 steps/s 2023-02-12 02:49:36,736 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 110.99 -20365 12165 -32530 -32530 0.077957 0.096939 -0.018839 15423 2023-02-12 02:49:38,764 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020339 Performance: 788.313 ns/day 0.030 hours/ns 45.620 steps/s 2023-02-12 02:49:40,821 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.020321 Performance: 789.171 ns/day 0.030 hours/ns 45.670 steps/s 2023-02-12 02:49:42,855 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020283 Performance: 790.134 ns/day 0.030 hours/ns 45.725 steps/s 2023-02-12 02:49:44,891 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.020390 Performance: 791.064 ns/day 0.030 hours/ns 45.779 steps/s 2023-02-12 02:49:46,926 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.020385 Performance: 791.967 ns/day 0.030 hours/ns 45.831 steps/s 2023-02-12 02:49:48,493 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 109.19 -20593 11968 -32561 -32561 0.087243 0.10509 -0.022249 16849 2023-02-12 02:49:50,941 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020409 Performance: 781.208 ns/day 0.031 hours/ns 45.209 steps/s 2023-02-12 02:49:52,977 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020292 Performance: 782.212 ns/day 0.031 hours/ns 45.267 steps/s 2023-02-12 02:49:55,030 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020392 Performance: 783.089 ns/day 0.031 hours/ns 45.318 steps/s 2023-02-12 02:49:57,067 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.020403 Performance: 784.033 ns/day 0.031 hours/ns 45.372 steps/s 2023-02-12 02:49:59,112 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.021989 Performance: 784.904 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-12 02:49:59,784 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 109.94 -20766 12050 -32816 -32816 0.096691 0.11283 -0.024992 18161 2023-02-12 02:50:01,807 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.020416 Performance: 782.247 ns/day 0.031 hours/ns 45.269 steps/s 2023-02-12 02:50:03,841 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020261 Performance: 783.170 ns/day 0.031 hours/ns 45.322 steps/s 2023-02-12 02:50:05,875 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.020432 Performance: 784.071 ns/day 0.031 hours/ns 45.374 steps/s 2023-02-12 02:50:07,909 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.020363 Performance: 784.948 ns/day 0.031 hours/ns 45.425 steps/s 2023-02-12 02:50:09,961 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020277 Performance: 785.710 ns/day 0.031 hours/ns 45.469 steps/s 2023-02-12 02:50:10,684 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 109.3 -20790 11979 -32769 -32769 0.10663 0.11944 -0.028383 19553 2023-02-12 02:50:12,738 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020353 Performance: 782.816 ns/day 0.031 hours/ns 45.302 steps/s 2023-02-12 02:50:14,774 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020316 Performance: 783.662 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-12 02:50:16,807 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.020290 Performance: 784.498 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 02:50:18,845 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020277 Performance: 785.293 ns/day 0.031 hours/ns 45.445 steps/s 2023-02-12 02:50:20,899 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020234 Performance: 785.989 ns/day 0.031 hours/ns 45.485 steps/s 2023-02-12 02:50:21,616 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 107.75 -20997 11809 -32807 -32807 0.11136 0.12852 -0.029259 20906 2023-02-12 02:50:23,665 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020291 Performance: 783.329 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 02:50:25,699 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.020490 Performance: 784.123 ns/day 0.031 hours/ns 45.378 steps/s 2023-02-12 02:50:27,735 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.020458 Performance: 784.890 ns/day 0.031 hours/ns 45.422 steps/s 2023-02-12 02:50:29,788 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020248 Performance: 785.559 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 02:50:31,826 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.020474 Performance: 786.284 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 02:50:32,594 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 110.37 -20606 12097 -32704 -32704 0.12309 0.13576 -0.032802 22365 2023-02-12 02:50:34,688 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020351 Performance: 783.360 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-12 02:50:36,728 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.020483 Performance: 784.079 ns/day 0.031 hours/ns 45.375 steps/s 2023-02-12 02:50:38,768 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020372 Performance: 784.779 ns/day 0.031 hours/ns 45.415 steps/s 2023-02-12 02:50:40,827 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020237 Performance: 785.386 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 02:50:42,867 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.020371 Performance: 786.063 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 02:50:43,510 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 109.9 -20437 12046 -32483 -32483 0.12835 0.14534 -0.033697 23791 2023-02-12 02:50:45,564 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020363 Performance: 783.991 ns/day 0.031 hours/ns 45.370 steps/s 2023-02-12 02:50:47,603 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.020296 Performance: 784.668 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 02:50:49,657 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020259 Performance: 785.268 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 02:50:51,692 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.020292 Performance: 785.931 ns/day 0.031 hours/ns 45.482 steps/s 2023-02-12 02:50:53,728 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.020412 Performance: 786.578 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 02:50:54,448 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 108.85 -20737 11930 -32667 -32667 0.13218 0.1533 -0.037135 25220 2023-02-12 02:50:56,468 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020332 Performance: 784.450 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 02:50:58,504 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020247 Performance: 785.096 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-12 02:51:00,559 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020439 Performance: 785.657 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 02:51:02,598 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020407 Performance: 786.266 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 02:51:04,636 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020371 Performance: 786.866 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 02:51:05,989 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 111.48 -20616 12218 -32834 -32834 0.13422 0.16374 -0.036612 26653 2023-02-12 02:51:08,200 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020345 Performance: 781.796 ns/day 0.031 hours/ns 45.243 steps/s 2023-02-12 02:51:10,256 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020428 Performance: 782.359 ns/day 0.031 hours/ns 45.275 steps/s 2023-02-12 02:51:12,296 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020313 Performance: 782.969 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-12 02:51:14,334 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020327 Performance: 783.573 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-12 02:51:16,374 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.020341 Performance: 784.160 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 02:51:16,992 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 108.43 -21085 11884 -32969 -32969 0.13776 0.16542 -0.041107 28028 2023-02-12 02:51:19,140 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.021650 Performance: 782.186 ns/day 0.031 hours/ns 45.265 steps/s 2023-02-12 02:51:21,190 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020323 Performance: 782.738 ns/day 0.031 hours/ns 45.297 steps/s 2023-02-12 02:51:23,232 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.020331 Performance: 783.308 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 02:51:25,275 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020526 Performance: 783.866 ns/day 0.031 hours/ns 45.363 steps/s 2023-02-12 02:51:27,313 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020337 Performance: 784.429 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 02:51:27,900 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 110.92 -20568 12157 -32724 -32724 0.14447 0.17012 -0.044022 29530 2023-02-12 02:51:30,061 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020669 Performance: 782.601 ns/day 0.031 hours/ns 45.289 steps/s 2023-02-12 02:51:32,103 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020318 Performance: 783.154 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-12 02:51:34,144 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020311 Performance: 783.699 ns/day 0.031 hours/ns 45.353 steps/s 2023-02-12 02:51:36,201 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020302 Performance: 784.179 ns/day 0.031 hours/ns 45.381 steps/s 2023-02-12 02:51:38,243 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020531 Performance: 784.704 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 02:51:38,901 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 111.08 -20722 12175 -32897 -32897 0.14862 0.17921 -0.044898 31012 2023-02-12 02:51:40,964 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020286 Performance: 783.042 ns/day 0.031 hours/ns 45.315 steps/s 2023-02-12 02:51:43,005 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020489 Performance: 783.567 ns/day 0.031 hours/ns 45.345 steps/s 2023-02-12 02:51:45,047 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020285 Performance: 784.080 ns/day 0.031 hours/ns 45.375 steps/s 2023-02-12 02:51:47,087 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.020327 Performance: 784.592 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 02:51:49,136 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.021792 Performance: 785.067 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-12 02:51:49,921 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 109.04 -20805 11951 -32756 -32756 0.15531 0.1847 -0.047927 32512 2023-02-12 02:51:51,945 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020245 Performance: 783.202 ns/day 0.031 hours/ns 45.324 steps/s 2023-02-12 02:51:53,985 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.020591 Performance: 783.708 ns/day 0.031 hours/ns 45.353 steps/s 2023-02-12 02:51:56,026 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020373 Performance: 784.202 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 02:51:58,066 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.020286 Performance: 784.691 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 02:52:00,124 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020925 Performance: 785.119 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 02:52:00,748 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 109.73 -20915 12027 -32942 -32942 0.16054 0.19483 -0.04606 33824 2023-02-12 02:52:02,794 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020411 Performance: 783.738 ns/day 0.031 hours/ns 45.355 steps/s 2023-02-12 02:52:04,833 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020358 Performance: 784.223 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 02:52:06,888 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020265 Performance: 784.652 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-12 02:52:08,927 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020323 Performance: 785.123 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 02:52:10,983 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020408 Performance: 785.535 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 02:52:11,660 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 109.62 -20852 12014 -32866 -32866 0.16761 0.20306 -0.04925 35290 2023-02-12 02:52:13,712 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.020352 Performance: 784.037 ns/day 0.031 hours/ns 45.373 steps/s 2023-02-12 02:52:15,752 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020366 Performance: 784.497 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 02:52:17,812 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020484 Performance: 784.896 ns/day 0.031 hours/ns 45.422 steps/s 2023-02-12 02:52:19,867 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.020452 Performance: 785.301 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 02:52:21,908 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020338 Performance: 785.738 ns/day 0.031 hours/ns 45.471 steps/s 2023-02-12 02:52:22,592 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 110.82 -20541 12146 -32688 -32688 0.17117 0.21309 -0.055165 36690 2023-02-12 02:52:24,615 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020351 Performance: 784.355 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 02:52:26,658 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.020419 Performance: 784.786 ns/day 0.031 hours/ns 45.416 steps/s 2023-02-12 02:52:28,716 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.020352 Performance: 785.172 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 02:52:30,772 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.020435 Performance: 785.558 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 02:52:32,814 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.020378 Performance: 785.977 ns/day 0.031 hours/ns 45.485 steps/s 2023-02-12 02:52:33,418 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 110.68 -20830 12131 -32961 -32961 0.17692 0.22127 -0.057603 38095 2023-02-12 02:52:35,451 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020457 Performance: 784.826 ns/day 0.031 hours/ns 45.418 steps/s 2023-02-12 02:52:37,494 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020358 Performance: 785.238 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 02:52:39,553 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.020517 Performance: 785.605 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 02:52:41,598 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020301 Performance: 786.002 ns/day 0.031 hours/ns 45.486 steps/s 2023-02-12 02:52:43,645 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020558 Performance: 786.390 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 02:52:44,363 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 110.45 -20661 12105 -32766 -32766 0.18612 0.23053 -0.054365 39473 2023-02-12 02:52:46,393 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.020338 Performance: 784.994 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 02:52:48,435 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020576 Performance: 785.395 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 02:52:50,497 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020463 Performance: 785.739 ns/day 0.031 hours/ns 45.471 steps/s 2023-02-12 02:52:52,545 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.020371 Performance: 786.116 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 02:52:54,586 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020322 Performance: 786.502 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 02:52:55,127 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 110.36 -20487 12096 -32583 -32583 0.19178 0.23689 -0.056498 41015 2023-02-12 02:52:57,247 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.020393 Performance: 785.366 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 02:52:59,305 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020273 Performance: 785.713 ns/day 0.031 hours/ns 45.470 steps/s 2023-02-12 02:53:01,351 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020381 Performance: 786.084 ns/day 0.031 hours/ns 45.491 steps/s 2023-02-12 02:53:03,394 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020410 Performance: 786.455 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 02:53:05,436 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.020473 Performance: 786.827 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-12 02:53:06,065 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 109.31 -20579 11981 -32560 -32560 0.20054 0.2433 -0.061737 42467 2023-02-12 02:53:08,118 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020489 Performance: 785.676 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 02:53:10,178 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.022752 Performance: 786.003 ns/day 0.031 hours/ns 45.486 steps/s 2023-02-12 02:53:12,238 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.020355 Performance: 786.326 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 02:53:14,280 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020530 Performance: 786.688 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 02:53:16,339 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020363 Performance: 787.006 ns/day 0.030 hours/ns 45.544 steps/s 2023-02-12 02:53:17,117 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 110.43 -20718 12103 -32821 -32821 0.21373 0.24956 -0.060546 43906 2023-02-12 02:53:19,151 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.021562 Performance: 785.591 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 02:53:21,220 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020426 Performance: 785.890 ns/day 0.031 hours/ns 45.480 steps/s 2023-02-12 02:53:23,265 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020584 Performance: 786.238 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 02:53:25,311 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.020450 Performance: 786.579 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 02:53:27,370 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.020392 Performance: 786.887 ns/day 0.030 hours/ns 45.537 steps/s 2023-02-12 02:53:28,082 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 109.67 -20707 12020 -32726 -32726 0.22162 0.25647 -0.061032 45364 2023-02-12 02:53:30,124 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020757 Performance: 785.649 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 02:53:32,186 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020401 Performance: 785.952 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-12 02:53:34,231 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.020422 Performance: 786.288 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 02:53:36,292 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020315 Performance: 786.586 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 02:53:38,338 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020568 Performance: 786.914 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-12 02:53:38,960 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 110.84 -20406 12148 -32554 -32554 0.22975 0.26114 -0.06368 46877 2023-02-12 02:53:41,024 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020608 Performance: 785.858 ns/day 0.031 hours/ns 45.478 steps/s 2023-02-12 02:53:43,066 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.020577 Performance: 786.194 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 02:53:45,109 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.020498 Performance: 786.524 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 02:53:47,166 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020444 Performance: 786.819 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 02:53:49,219 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.021634 Performance: 787.121 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 02:53:49,870 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 108.84 -20727 11929 -32656 -32656 0.24131 0.27019 -0.064204 48243 2023-02-12 02:53:51,937 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.020402 Performance: 786.028 ns/day 0.031 hours/ns 45.488 steps/s 2023-02-12 02:53:53,980 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020317 Performance: 786.350 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 02:53:56,022 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.020354 Performance: 786.673 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 02:53:58,064 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.020460 Performance: 786.991 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 02:54:00,120 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.020321 Performance: 787.277 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 02:54:00,710 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 110.55 -20819 12117 -32935 -32935 0.2431 0.27895 -0.066975 49641 2023-02-12 02:54:02,867 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020556 Performance: 786.154 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 02:54:04,907 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020388 Performance: 786.472 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 02:54:06,950 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020451 Performance: 786.783 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 02:54:08,990 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.020440 Performance: 787.095 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 02:54:11,047 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.020449 Performance: 787.371 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 02:54:11,711 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 108.22 -21003 11861 -32863 -32863 0.25034 0.28442 -0.070271 51036 2023-02-12 02:54:13,745 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.020483 Performance: 786.374 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 02:54:15,786 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.020423 Performance: 786.684 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 02:54:17,827 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020388 Performance: 786.987 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 02:54:19,882 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.020295 Performance: 787.261 ns/day 0.030 hours/ns 45.559 steps/s 2023-02-12 02:54:21,924 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020487 Performance: 787.557 ns/day 0.030 hours/ns 45.576 steps/s 2023-02-12 02:54:22,622 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 110.75 -20692 12139 -32831 -32831 0.25927 0.2935 -0.067166 52548 2023-02-12 02:54:24,649 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.020335 Performance: 786.536 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 02:54:26,686 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.020236 Performance: 786.841 ns/day 0.031 hours/ns 45.535 steps/s 2023-02-12 02:54:28,741 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.020399 Performance: 787.110 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 02:54:30,796 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.020495 Performance: 787.378 ns/day 0.030 hours/ns 45.566 steps/s 2023-02-12 02:54:32,836 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.020579 Performance: 787.670 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 02:54:33,490 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 110.09 -20805 12066 -32870 -32870 0.26512 0.30028 -0.070775 53960 2023-02-12 02:54:35,608 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.020485 Performance: 786.584 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 02:54:37,650 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.020269 Performance: 786.873 ns/day 0.031 hours/ns 45.537 steps/s 2023-02-12 02:54:39,725 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.021938 Performance: 787.098 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 02:54:41,788 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020396 Performance: 787.341 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-12 02:54:43,834 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.020457 Performance: 787.615 ns/day 0.030 hours/ns 45.580 steps/s 2023-02-12 02:54:44,418 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 113.01 -20361 12386 -32747 -32747 0.26958 0.31009 -0.071966 55341 2023-02-12 02:54:46,552 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.020377 Performance: 786.657 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 02:54:48,591 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.020485 Performance: 786.944 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 02:54:50,665 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.020360 Performance: 787.165 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 02:54:52,704 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.020418 Performance: 787.445 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 02:54:54,745 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.020351 Performance: 787.722 ns/day 0.030 hours/ns 45.586 steps/s 2023-02-12 02:54:55,436 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 108.76 -20852 11920 -32772 -32772 0.27066 0.3191 -0.071242 56762 2023-02-12 02:54:57,504 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.020424 Performance: 786.712 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 02:54:59,558 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.020410 Performance: 786.966 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 02:55:01,618 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.020390 Performance: 787.206 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 02:55:03,659 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.020519 Performance: 787.475 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-12 02:55:05,701 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.020517 Performance: 787.744 ns/day 0.030 hours/ns 45.587 steps/s 2023-02-12 02:55:06,392 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 109.57 -20821 12009 -32830 -32830 0.27783 0.32927 -0.06869 58346 2023-02-12 02:55:08,437 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.020531 Performance: 786.799 ns/day 0.031 hours/ns 45.532 steps/s 2023-02-12 02:55:10,498 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.020539 Performance: 787.033 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 02:55:12,581 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.020331 Performance: 787.227 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 02:55:14,624 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.020520 Performance: 787.488 ns/day 0.030 hours/ns 45.572 steps/s 2023-02-12 02:55:16,668 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.020461 Performance: 787.745 ns/day 0.030 hours/ns 45.587 steps/s 2023-02-12 02:55:17,712 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 110.78 -20678 12141 -32819 -32819 0.28543 0.33487 -0.068294 59784 2023-02-12 02:55:19,749 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.020461 Performance: 786.238 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 02:55:21,789 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.020364 Performance: 786.504 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 02:55:23,831 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.020344 Performance: 786.764 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 02:55:25,872 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.020436 Performance: 787.025 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 02:55:27,911 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.020438 Performance: 787.286 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 02:55:28,554 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 108.59 -20856 11902 -32758 -32758 0.29463 0.34017 -0.070633 61266 2023-02-12 02:55:30,610 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.020341 Performance: 786.450 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 02:55:32,652 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.020418 Performance: 786.705 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 02:55:34,696 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.020512 Performance: 786.957 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 02:55:36,737 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.020492 Performance: 787.209 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 02:55:38,779 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.020499 Performance: 787.459 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-12 02:55:39,419 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 109.59 -20910 12011 -32921 -32921 0.30706 0.34515 -0.078938 62644 2023-02-12 02:55:41,514 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.020567 Performance: 786.583 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 02:55:43,558 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.020377 Performance: 786.828 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-12 02:55:45,602 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.020243 Performance: 787.073 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 02:55:47,645 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.020390 Performance: 787.318 ns/day 0.030 hours/ns 45.562 steps/s 2023-02-12 02:55:49,702 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.020366 Performance: 787.537 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 02:55:50,157 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 109.63 -20863 12015 -32879 -32879 0.31209 0.3545 -0.081414 64174 2023-02-12 02:55:52,414 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020523 Performance: 786.716 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 02:55:54,455 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.020408 Performance: 786.962 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 02:55:56,496 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.021223 Performance: 787.205 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 02:55:58,537 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.020468 Performance: 787.445 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 02:56:00,595 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020379 Performance: 787.659 ns/day 0.030 hours/ns 45.582 steps/s 2023-02-12 02:56:01,263 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 110.72 -20780 12135 -32916 -32916 0.32364 0.36241 -0.084881 65594 2023-02-12 02:56:03,314 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.020337 Performance: 786.844 ns/day 0.031 hours/ns 45.535 steps/s 2023-02-12 02:56:05,351 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020273 Performance: 787.089 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 02:56:07,391 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020397 Performance: 787.329 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 02:56:09,448 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020463 Performance: 787.540 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 02:56:11,492 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020380 Performance: 787.769 ns/day 0.030 hours/ns 45.588 steps/s 2023-02-12 02:56:12,149 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 109.42 -20871 11992 -32863 -32863 0.33373 0.36615 -0.087967 67084 2023-02-12 02:56:14,265 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.020419 Performance: 786.889 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-12 02:56:16,305 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020279 Performance: 787.125 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 02:56:18,345 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.020642 Performance: 787.359 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 02:56:20,406 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020460 Performance: 787.559 ns/day 0.030 hours/ns 45.576 steps/s 2023-02-12 02:56:22,450 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020448 Performance: 787.784 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 02:56:23,080 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 110.61 -20615 12123 -32738 -32738 0.34375 0.37678 -0.090138 68427 2023-02-12 02:56:25,129 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020377 Performance: 787.061 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 02:56:27,166 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020405 Performance: 787.295 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 02:56:29,221 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.021570 Performance: 787.502 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 02:56:31,279 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020355 Performance: 787.702 ns/day 0.030 hours/ns 45.585 steps/s 2023-02-12 02:56:33,320 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020337 Performance: 787.927 ns/day 0.030 hours/ns 45.598 steps/s 2023-02-12 02:56:33,962 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 110.17 -20790 12075 -32865 -32865 0.35566 0.38358 -0.096929 69838 2023-02-12 02:56:36,040 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020389 Performance: 787.158 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 02:56:38,081 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.020396 Performance: 787.382 ns/day 0.030 hours/ns 45.566 steps/s 2023-02-12 02:56:40,133 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020373 Performance: 787.589 ns/day 0.030 hours/ns 45.578 steps/s 2023-02-12 02:56:42,171 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020515 Performance: 787.814 ns/day 0.030 hours/ns 45.591 steps/s 2023-02-12 02:56:44,211 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.020369 Performance: 788.034 ns/day 0.030 hours/ns 45.604 steps/s 2023-02-12 02:56:44,889 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 111.32 -20483 12201 -32685 -32685 0.3648 0.39129 -0.097663 71296 2023-02-12 02:56:46,926 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020429 Performance: 787.287 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 02:56:48,962 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.020357 Performance: 787.512 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-12 02:56:51,014 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020344 Performance: 787.714 ns/day 0.030 hours/ns 45.585 steps/s 2023-02-12 02:56:53,051 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020276 Performance: 787.936 ns/day 0.030 hours/ns 45.598 steps/s 2023-02-12 02:56:55,086 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.020444 Performance: 788.158 ns/day 0.030 hours/ns 45.611 steps/s 2023-02-12 02:56:55,778 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 111.18 -20607 12185 -32792 -32792 0.37074 0.39957 -0.10196 72628 2023-02-12 02:56:57,818 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.020391 Performance: 787.403 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 02:56:59,868 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.020225 Performance: 787.603 ns/day 0.030 hours/ns 45.579 steps/s 2023-02-12 02:57:01,905 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020434 Performance: 787.823 ns/day 0.030 hours/ns 45.592 steps/s 2023-02-12 02:57:03,944 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.020465 Performance: 788.037 ns/day 0.030 hours/ns 45.604 steps/s 2023-02-12 02:57:05,982 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020307 Performance: 788.251 ns/day 0.030 hours/ns 45.616 steps/s 2023-02-12 02:57:06,664 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 110.92 -20763 12157 -32919 -32919 0.38025 0.40608 -0.10576 74103 2023-02-12 02:57:08,684 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020316 Performance: 787.549 ns/day 0.030 hours/ns 45.576 steps/s 2023-02-12 02:57:10,734 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.020216 Performance: 787.746 ns/day 0.030 hours/ns 45.587 steps/s 2023-02-12 02:57:12,772 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020402 Performance: 787.959 ns/day 0.030 hours/ns 45.599 steps/s 2023-02-12 02:57:14,812 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020283 Performance: 788.168 ns/day 0.030 hours/ns 45.612 steps/s 2023-02-12 02:57:16,849 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.020419 Performance: 788.378 ns/day 0.030 hours/ns 45.624 steps/s 2023-02-12 02:57:17,497 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 107.87 -21064 11822 -32887 -32887 0.38798 0.41673 -0.11001 75544 2023-02-12 02:57:19,539 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.020386 Performance: 787.706 ns/day 0.030 hours/ns 45.585 steps/s 2023-02-12 02:57:21,577 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020321 Performance: 787.915 ns/day 0.030 hours/ns 45.597 steps/s 2023-02-12 02:57:23,617 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.020416 Performance: 788.120 ns/day 0.030 hours/ns 45.609 steps/s 2023-02-12 02:57:25,662 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.020252 Performance: 788.318 ns/day 0.030 hours/ns 45.620 steps/s 2023-02-12 02:57:27,720 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.020299 Performance: 788.496 ns/day 0.030 hours/ns 45.631 steps/s 2023-02-12 02:57:28,449 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 111.89 -20427 12263 -32690 -32690 0.39518 0.42593 -0.1126 76992 2023-02-12 02:57:30,563 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.020368 Performance: 787.632 ns/day 0.030 hours/ns 45.581 steps/s 2023-02-12 02:57:32,614 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020529 Performance: 787.821 ns/day 0.030 hours/ns 45.591 steps/s 2023-02-12 02:57:34,654 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020250 Performance: 788.023 ns/day 0.030 hours/ns 45.603 steps/s 2023-02-12 02:57:36,821 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020344 Performance: 788.056 ns/day 0.030 hours/ns 45.605 steps/s 2023-02-12 02:57:38,872 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.020335 Performance: 788.242 ns/day 0.030 hours/ns 45.616 steps/s 2023-02-12 02:57:39,426 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 109.16 -20596 11964 -32560 -32560 0.40715 0.43338 -0.10835 78410 2023-02-12 02:57:41,615 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.020261 Performance: 787.525 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-12 02:57:43,658 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.020296 Performance: 787.721 ns/day 0.030 hours/ns 45.586 steps/s 2023-02-12 02:57:45,704 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020374 Performance: 787.911 ns/day 0.030 hours/ns 45.597 steps/s 2023-02-12 02:57:47,766 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020413 Performance: 788.081 ns/day 0.030 hours/ns 45.607 steps/s 2023-02-12 02:57:49,834 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.020350 Performance: 788.243 ns/day 0.030 hours/ns 45.616 steps/s 2023-02-12 02:57:50,396 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 109.84 -20783 12039 -32822 -32822 0.41583 0.43694 -0.11035 79741 2023-02-12 02:57:52,519 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.021410 Performance: 787.610 ns/day 0.030 hours/ns 45.579 steps/s 2023-02-12 02:57:54,558 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020342 Performance: 787.807 ns/day 0.030 hours/ns 45.591 steps/s 2023-02-12 02:57:56,597 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020629 Performance: 788.004 ns/day 0.030 hours/ns 45.602 steps/s 2023-02-12 02:57:58,637 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.020379 Performance: 788.197 ns/day 0.030 hours/ns 45.613 steps/s 2023-02-12 02:58:00,695 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020420 Performance: 788.367 ns/day 0.030 hours/ns 45.623 steps/s 2023-02-12 02:58:01,602 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 109.04 -20576 11951 -32528 -32528 0.42337 0.44063 -0.11593 81198 2023-02-12 02:58:03,644 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.020375 Performance: 787.416 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 02:58:05,685 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020484 Performance: 787.608 ns/day 0.030 hours/ns 45.579 steps/s 2023-02-12 02:58:07,726 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.020555 Performance: 787.798 ns/day 0.030 hours/ns 45.590 steps/s 2023-02-12 02:58:09,782 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.020355 Performance: 787.969 ns/day 0.030 hours/ns 45.600 steps/s 2023-02-12 02:58:11,823 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020411 Performance: 788.158 ns/day 0.030 hours/ns 45.611 steps/s 2023-02-12 02:58:12,614 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 109.86 -20723 12041 -32764 -32764 0.43015 0.44635 -0.11822 82662 2023-02-12 02:58:14,649 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.020460 Performance: 787.375 ns/day 0.030 hours/ns 45.566 steps/s 2023-02-12 02:58:16,687 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.020800 Performance: 787.569 ns/day 0.030 hours/ns 45.577 steps/s 2023-02-12 02:58:18,739 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.020454 Performance: 787.743 ns/day 0.030 hours/ns 45.587 steps/s 2023-02-12 02:58:20,817 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020334 Performance: 787.883 ns/day 0.030 hours/ns 45.595 steps/s 2023-02-12 02:58:22,888 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020445 Performance: 788.033 ns/day 0.030 hours/ns 45.604 steps/s 2023-02-12 02:58:23,543 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 109.76 -20740 12030 -32771 -32771 0.44022 0.44863 -0.12001 84028 2023-02-12 02:58:25,566 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.020331 Performance: 787.444 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 02:58:27,624 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020475 Performance: 787.609 ns/day 0.030 hours/ns 45.579 steps/s 2023-02-12 02:58:29,679 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020529 Performance: 787.777 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 02:58:31,718 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020411 Performance: 787.962 ns/day 0.030 hours/ns 45.600 steps/s 2023-02-12 02:58:33,776 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020391 Performance: 788.124 ns/day 0.030 hours/ns 45.609 steps/s 2023-02-12 02:58:34,474 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 110.01 -20732 12057 -32789 -32789 0.44875 0.45561 -0.12039 85456 2023-02-12 02:58:36,501 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020421 Performance: 787.489 ns/day 0.030 hours/ns 45.572 steps/s 2023-02-12 02:58:38,538 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.020417 Performance: 787.675 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 02:58:40,593 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.020332 Performance: 787.840 ns/day 0.030 hours/ns 45.593 steps/s 2023-02-12 02:58:42,632 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.020399 Performance: 788.022 ns/day 0.030 hours/ns 45.603 steps/s 2023-02-12 02:58:44,672 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020360 Performance: 788.202 ns/day 0.030 hours/ns 45.614 steps/s 2023-02-12 02:58:45,461 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 108.95 -21037 11941 -32978 -32978 0.45429 0.46022 -0.12744 86996 2023-02-12 02:58:47,615 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.020223 Performance: 787.321 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 02:58:49,667 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020345 Performance: 787.488 ns/day 0.030 hours/ns 45.572 steps/s 2023-02-12 02:58:51,710 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020367 Performance: 787.665 ns/day 0.030 hours/ns 45.582 steps/s 2023-02-12 02:58:53,748 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020285 Performance: 787.846 ns/day 0.030 hours/ns 45.593 steps/s 2023-02-12 02:58:55,786 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.020421 Performance: 788.025 ns/day 0.030 hours/ns 45.603 steps/s 2023-02-12 02:58:56,236 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 110.23 -20602 12081 -32683 -32683 0.4614 0.47035 -0.12736 88463 2023-02-12 02:58:58,507 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.020452 Performance: 787.416 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 02:59:00,566 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020491 Performance: 787.572 ns/day 0.030 hours/ns 45.577 steps/s 2023-02-12 02:59:02,606 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020282 Performance: 787.749 ns/day 0.030 hours/ns 45.587 steps/s 2023-02-12 02:59:04,645 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.020361 Performance: 787.925 ns/day 0.030 hours/ns 45.598 steps/s 2023-02-12 02:59:06,683 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020444 Performance: 788.103 ns/day 0.030 hours/ns 45.608 steps/s 2023-02-12 02:59:07,255 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 109.26 -20801 11975 -32775 -32775 0.47022 0.47622 -0.1294 89948 2023-02-12 02:59:09,396 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020468 Performance: 787.511 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-12 02:59:11,439 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020477 Performance: 787.682 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 02:59:13,482 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020413 Performance: 787.853 ns/day 0.030 hours/ns 45.593 steps/s 2023-02-12 02:59:15,522 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020286 Performance: 788.025 ns/day 0.030 hours/ns 45.603 steps/s 2023-02-12 02:59:17,562 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020438 Performance: 788.196 ns/day 0.030 hours/ns 45.613 steps/s 2023-02-12 02:59:18,405 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 109.53 -20787 12004 -32792 -32792 0.47594 0.48433 -0.1274 91337 2023-02-12 02:59:20,445 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.020383 Performance: 787.424 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 02:59:22,484 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020451 Performance: 787.597 ns/day 0.030 hours/ns 45.579 steps/s 2023-02-12 02:59:24,524 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020466 Performance: 787.769 ns/day 0.030 hours/ns 45.588 steps/s 2023-02-12 02:59:26,565 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020455 Performance: 787.938 ns/day 0.030 hours/ns 45.598 steps/s 2023-02-12 02:59:28,604 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.020537 Performance: 788.107 ns/day 0.030 hours/ns 45.608 steps/s 2023-02-12 02:59:29,241 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 109.75 -20591 12029 -32619 -32619 0.4859 0.49592 -0.12515 92753 2023-02-12 02:59:31,345 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.020378 Performance: 787.503 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 02:59:33,382 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020375 Performance: 787.677 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 02:59:35,419 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020345 Performance: 787.848 ns/day 0.030 hours/ns 45.593 steps/s 2023-02-12 02:59:37,456 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.020350 Performance: 788.019 ns/day 0.030 hours/ns 45.603 steps/s 2023-02-12 02:59:39,505 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020427 Performance: 788.175 ns/day 0.030 hours/ns 45.612 steps/s 2023-02-12 02:59:40,135 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 108.54 -20792 11897 -32688 -32688 0.49263 0.50056 -0.12526 94272 2023-02-12 02:59:42,210 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020195 Performance: 787.619 ns/day 0.030 hours/ns 45.580 steps/s 2023-02-12 02:59:44,250 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020308 Performance: 787.786 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 02:59:46,305 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020368 Performance: 787.935 ns/day 0.030 hours/ns 45.598 steps/s 2023-02-12 02:59:48,345 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.020372 Performance: 788.100 ns/day 0.030 hours/ns 45.608 steps/s 2023-02-12 02:59:50,415 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020290 Performance: 788.231 ns/day 0.030 hours/ns 45.615 steps/s 2023-02-12 02:59:51,151 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 109.71 -20919 12025 -32943 -32943 0.49504 0.50363 -0.12624 95669 2023-02-12 02:59:53,232 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020376 Performance: 787.563 ns/day 0.030 hours/ns 45.577 steps/s 2023-02-12 02:59:55,271 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020245 Performance: 787.729 ns/day 0.030 hours/ns 45.586 steps/s 2023-02-12 02:59:57,312 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.020435 Performance: 787.890 ns/day 0.030 hours/ns 45.596 steps/s 2023-02-12 02:59:59,368 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020397 Performance: 788.036 ns/day 0.030 hours/ns 45.604 steps/s 2023-02-12 03:00:01,406 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020342 Performance: 788.200 ns/day 0.030 hours/ns 45.613 steps/s 2023-02-12 03:00:02,243 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 108.02 -21033 11839 -32872 -32872 0.50234 0.50892 -0.12976 97032 2023-02-12 03:00:04,263 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020398 Performance: 787.499 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 03:00:06,301 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020360 Performance: 787.663 ns/day 0.030 hours/ns 45.582 steps/s 2023-02-12 03:00:08,336 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.020375 Performance: 787.829 ns/day 0.030 hours/ns 45.592 steps/s 2023-02-12 03:00:10,391 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020339 Performance: 787.975 ns/day 0.030 hours/ns 45.600 steps/s 2023-02-12 03:00:12,429 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.020431 Performance: 788.136 ns/day 0.030 hours/ns 45.610 steps/s 2023-02-12 03:00:13,157 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 111.09 -20368 12176 -32544 -32544 0.51142 0.51972 -0.13572 98510 2023-02-12 03:00:15,186 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020332 Performance: 787.550 ns/day 0.030 hours/ns 45.576 steps/s 2023-02-12 03:00:17,423 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.023733 Performance: 787.506 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 03:00:19,813 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.023863 Performance: 787.303 ns/day 0.030 hours/ns 45.562 steps/s 2023-02-12 03:00:22,177 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.023899 Performance: 787.130 ns/day 0.030 hours/ns 45.552 steps/s 2023-02-12 03:00:24,504 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.021781 Performance: 786.995 ns/day 0.030 hours/ns 45.544 steps/s 2023-02-12 03:00:25,101 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 109.87 -20749 12042 -32791 -32791 0.51584 0.53151 -0.13363 99947 2023-02-12 03:00:27,232 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.020482 Performance: 786.452 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:00:29,296 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.020461 Performance: 786.587 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:00:31,373 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.022349 Performance: 786.709 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:00:33,415 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.020337 Performance: 786.865 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 03:00:35,559 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020398 Performance: 786.918 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-12 03:00:35,999 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 111.39 -20369 12209 -32578 -32578 0.52113 0.53456 -0.14081 1.0137e+05 2023-02-12 03:00:38,026 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020373 Performance: 786.645 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:00:40,082 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.020402 Performance: 786.786 ns/day 0.031 hours/ns 45.532 steps/s 2023-02-12 03:00:42,127 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.020464 Performance: 786.938 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 03:00:44,167 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.020421 Performance: 787.093 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 03:00:46,274 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020257 Performance: 787.181 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 03:00:46,924 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 109.36 -20841 11986 -32827 -32827 0.52999 0.54001 -0.13925 1.028e+05 2023-02-12 03:00:49,018 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.021619 Performance: 786.637 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:00:51,076 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020309 Performance: 786.774 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:00:53,117 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020344 Performance: 786.927 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 03:00:55,179 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020326 Performance: 787.059 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-12 03:00:57,220 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020486 Performance: 787.211 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 03:00:57,724 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 109.42 -20871 11992 -32863 -32863 0.53694 0.54249 -0.14018 1.0418e+05 2023-02-12 03:00:59,969 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.020394 Performance: 786.669 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 03:01:02,012 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.020232 Performance: 786.818 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 03:01:04,057 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.020406 Performance: 786.965 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 03:01:06,096 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.020512 Performance: 787.118 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 03:01:08,135 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020350 Performance: 787.269 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 03:01:08,834 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 111.92 -20546 12266 -32812 -32812 0.54239 0.55259 -0.14 1.0566e+05 2023-02-12 03:01:10,888 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020189 Performance: 786.730 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:01:12,929 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.020370 Performance: 786.879 ns/day 0.031 hours/ns 45.537 steps/s 2023-02-12 03:01:15,029 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020425 Performance: 786.972 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 03:01:17,072 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.020447 Performance: 787.119 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 03:01:19,121 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.021935 Performance: 787.258 ns/day 0.030 hours/ns 45.559 steps/s 2023-02-12 03:01:19,822 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 111.78 -20408 12251 -32659 -32659 0.55546 0.55949 -0.14606 1.0714e+05 2023-02-12 03:01:21,856 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020403 Performance: 786.744 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 03:01:24,179 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020553 Performance: 786.623 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:01:26,396 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020585 Performance: 786.604 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:01:28,439 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.020397 Performance: 786.749 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 03:01:30,514 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.027378 Performance: 786.863 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 03:01:31,008 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 110.49 -20645 12110 -32755 -32755 0.55862 0.56866 -0.14741 1.0847e+05 2023-02-12 03:01:33,159 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.020409 Performance: 786.442 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:01:35,201 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020310 Performance: 786.587 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:01:37,246 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020456 Performance: 786.730 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:01:39,307 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.020580 Performance: 786.855 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 03:01:41,355 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020277 Performance: 786.994 ns/day 0.030 hours/ns 45.544 steps/s 2023-02-12 03:01:41,972 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 110.68 -20625 12131 -32756 -32756 0.56838 0.57377 -0.15007 1.099e+05 2023-02-12 03:01:44,026 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020406 Performance: 786.552 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:01:46,071 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020426 Performance: 786.693 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:01:48,114 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.020494 Performance: 786.834 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-12 03:01:50,174 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.020343 Performance: 786.960 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 03:01:52,220 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020437 Performance: 787.098 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 03:01:52,876 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 110.21 -20903 12079 -32982 -32982 0.56959 0.57753 -0.15201 1.1136e+05 2023-02-12 03:01:54,965 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020395 Performance: 786.594 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:01:57,006 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020347 Performance: 786.736 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 03:01:59,051 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.021859 Performance: 786.875 ns/day 0.031 hours/ns 45.537 steps/s 2023-02-12 03:02:01,111 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020642 Performance: 786.998 ns/day 0.030 hours/ns 45.544 steps/s 2023-02-12 03:02:03,158 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020246 Performance: 787.133 ns/day 0.030 hours/ns 45.552 steps/s 2023-02-12 03:02:03,824 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 110.29 -20458 12088 -32546 -32546 0.57415 0.58356 -0.1564 1.1276e+05 2023-02-12 03:02:05,844 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.020383 Performance: 786.689 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:02:07,888 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020337 Performance: 786.827 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-12 03:02:09,965 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.020421 Performance: 786.934 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 03:02:12,013 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020456 Performance: 787.067 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 03:02:14,058 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020380 Performance: 787.201 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 03:02:14,816 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 111.14 -20633 12181 -32814 -32814 0.58258 0.59185 -0.15749 1.1419e+05 2023-02-12 03:02:16,848 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020465 Performance: 786.670 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 03:02:18,891 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.020478 Performance: 786.807 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 03:02:20,949 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020484 Performance: 786.930 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 03:02:22,993 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020361 Performance: 787.065 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 03:02:25,035 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020488 Performance: 787.201 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 03:02:25,508 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 112.28 -20577 12306 -32883 -32883 0.58794 0.5943 -0.16074 1.1565e+05 2023-02-12 03:02:27,797 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020400 Performance: 786.700 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:02:29,854 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.020322 Performance: 786.823 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-12 03:02:31,900 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.020494 Performance: 786.954 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 03:02:33,943 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020382 Performance: 787.089 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 03:02:35,985 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020446 Performance: 787.223 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 03:02:36,638 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 111.13 -20250 12180 -32430 -32430 0.59508 0.59989 -0.16557 1.1711e+05 2023-02-12 03:02:38,687 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020354 Performance: 786.781 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:02:40,746 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020389 Performance: 786.900 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-12 03:02:42,790 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020428 Performance: 787.032 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 03:02:44,833 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.020461 Performance: 787.164 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 03:02:46,879 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.020462 Performance: 787.293 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 03:02:47,372 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 111.11 -20603 12177 -32780 -32780 0.60081 0.61179 -0.17199 1.1856e+05 2023-02-12 03:02:49,636 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020428 Performance: 786.809 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 03:02:51,680 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.020501 Performance: 786.939 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 03:02:53,726 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.020415 Performance: 787.068 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 03:02:55,772 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.020410 Performance: 787.196 ns/day 0.030 hours/ns 45.555 steps/s 2023-02-12 03:02:57,816 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020529 Performance: 787.325 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 03:02:58,532 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 110.69 -20595 12132 -32727 -32727 0.60782 0.62072 -0.17307 1.2001e+05 2023-02-12 03:03:00,574 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020475 Performance: 786.845 ns/day 0.031 hours/ns 45.535 steps/s 2023-02-12 03:03:02,619 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020399 Performance: 786.974 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 03:03:04,664 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020337 Performance: 787.102 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 03:03:06,709 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020288 Performance: 787.228 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 03:03:08,752 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.020555 Performance: 787.357 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 03:03:09,373 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 110.53 -20368 12114 -32482 -32482 0.62131 0.62838 -0.17595 1.2144e+05 2023-02-12 03:03:11,414 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.020648 Performance: 786.963 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 03:03:13,459 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020319 Performance: 787.090 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 03:03:15,502 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020543 Performance: 787.218 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 03:03:17,545 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020469 Performance: 787.345 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-12 03:03:19,602 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020526 Performance: 787.460 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-12 03:03:20,137 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 110.3 -20746 12089 -32835 -32835 0.63495 0.64034 -0.17403 1.2286e+05 2023-02-12 03:03:22,257 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.020469 Performance: 787.076 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 03:03:24,303 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020281 Performance: 787.201 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 03:03:26,345 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020456 Performance: 787.327 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 03:03:28,390 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020325 Performance: 787.451 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 03:03:30,468 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.020368 Performance: 787.547 ns/day 0.030 hours/ns 45.576 steps/s 2023-02-12 03:03:30,944 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 110.4 -20506 12100 -32606 -32606 0.64426 0.64746 -0.1782 1.243e+05 2023-02-12 03:03:33,142 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020262 Performance: 787.152 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 03:03:35,186 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020463 Performance: 787.277 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 03:03:37,230 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020480 Performance: 787.400 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 03:03:39,288 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.020363 Performance: 787.512 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-12 03:03:41,333 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.020323 Performance: 787.634 ns/day 0.030 hours/ns 45.581 steps/s 2023-02-12 03:03:42,021 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 111.05 -20595 12171 -32766 -32766 0.6552 0.65916 -0.17833 1.2571e+05 2023-02-12 03:03:44,051 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020356 Performance: 787.207 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 03:03:46,097 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020405 Performance: 787.328 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 03:03:48,142 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.020321 Performance: 787.450 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 03:03:50,199 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.020320 Performance: 787.561 ns/day 0.030 hours/ns 45.576 steps/s 2023-02-12 03:03:52,248 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.020467 Performance: 787.677 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 03:03:52,733 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 110.43 -20494 12103 -32597 -32597 0.66589 0.66903 -0.18338 1.2714e+05 2023-02-12 03:03:54,908 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.020380 Performance: 787.302 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 03:03:56,952 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020522 Performance: 787.424 ns/day 0.030 hours/ns 45.569 steps/s 2023-02-12 03:03:58,997 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020510 Performance: 787.544 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 03:04:01,053 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.020386 Performance: 787.653 ns/day 0.030 hours/ns 45.582 steps/s 2023-02-12 03:04:03,098 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.020381 Performance: 787.773 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 03:04:03,789 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 110.44 -20694 12104 -32798 -32798 0.67634 0.67665 -0.18657 1.2858e+05 2023-02-12 03:04:05,849 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020380 Performance: 787.329 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 03:04:07,893 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.020164 Performance: 787.449 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 03:04:09,951 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.020396 Performance: 787.557 ns/day 0.030 hours/ns 45.576 steps/s 2023-02-12 03:04:11,991 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.020343 Performance: 787.678 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 03:04:14,033 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.020557 Performance: 787.799 ns/day 0.030 hours/ns 45.590 steps/s 2023-02-12 03:04:14,604 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 110.39 -20941 12099 -33040 -33040 0.69048 0.68267 -0.19262 1.3005e+05 2023-02-12 03:04:16,773 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.020491 Performance: 787.368 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 03:04:18,815 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.020422 Performance: 787.488 ns/day 0.030 hours/ns 45.572 steps/s 2023-02-12 03:04:20,871 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020317 Performance: 787.596 ns/day 0.030 hours/ns 45.578 steps/s 2023-02-12 03:04:22,931 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020405 Performance: 787.701 ns/day 0.030 hours/ns 45.585 steps/s 2023-02-12 03:04:24,975 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020475 Performance: 787.818 ns/day 0.030 hours/ns 45.591 steps/s 2023-02-12 03:04:25,653 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 111.29 -20614 12197 -32811 -32811 0.6962 0.68974 -0.19242 1.3148e+05 2023-02-12 03:04:27,677 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020458 Performance: 787.422 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 03:04:29,733 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020329 Performance: 787.530 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 03:04:31,776 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020378 Performance: 787.647 ns/day 0.030 hours/ns 45.581 steps/s 2023-02-12 03:04:33,821 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020341 Performance: 787.762 ns/day 0.030 hours/ns 45.588 steps/s 2023-02-12 03:04:35,862 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.020420 Performance: 787.880 ns/day 0.030 hours/ns 45.595 steps/s 2023-02-12 03:04:36,552 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 109.67 -20789 12020 -32809 -32809 0.69957 0.7001 -0.19653 1.3299e+05 2023-02-12 03:04:38,585 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020400 Performance: 787.471 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-12 03:04:40,640 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020455 Performance: 787.579 ns/day 0.030 hours/ns 45.577 steps/s 2023-02-12 03:04:42,685 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.020467 Performance: 787.693 ns/day 0.030 hours/ns 45.584 steps/s 2023-02-12 03:04:44,729 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.020487 Performance: 787.808 ns/day 0.030 hours/ns 45.591 steps/s 2023-02-12 03:04:46,772 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.020213 Performance: 787.923 ns/day 0.030 hours/ns 45.597 steps/s 2023-02-12 03:04:47,316 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 110.73 -20656 12136 -32792 -32792 0.71097 0.70737 -0.19776 1.3429e+05 2023-02-12 03:04:49,578 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.020508 Performance: 787.456 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 03:04:51,624 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020380 Performance: 787.568 ns/day 0.030 hours/ns 45.577 steps/s 2023-02-12 03:04:53,667 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020345 Performance: 787.683 ns/day 0.030 hours/ns 45.584 steps/s 2023-02-12 03:04:55,711 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020376 Performance: 787.797 ns/day 0.030 hours/ns 45.590 steps/s 2023-02-12 03:04:57,754 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020554 Performance: 787.910 ns/day 0.030 hours/ns 45.597 steps/s 2023-02-12 03:04:58,152 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 109.63 -20813 12016 -32829 -32829 0.72105 0.71335 -0.19513 1.3571e+05 2023-02-12 03:05:00,434 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.020292 Performance: 787.543 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 03:05:02,475 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020477 Performance: 787.658 ns/day 0.030 hours/ns 45.582 steps/s 2023-02-12 03:05:04,519 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020241 Performance: 787.771 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 03:05:06,560 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.020436 Performance: 787.885 ns/day 0.030 hours/ns 45.595 steps/s 2023-02-12 03:05:08,603 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020377 Performance: 787.998 ns/day 0.030 hours/ns 45.602 steps/s 2023-02-12 03:05:09,287 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 109.72 -20860 12025 -32885 -32885 0.7269 0.72282 -0.1942 1.3714e+05 2023-02-12 03:05:11,351 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020210 Performance: 787.583 ns/day 0.030 hours/ns 45.578 steps/s 2023-02-12 03:05:13,398 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.020572 Performance: 787.693 ns/day 0.030 hours/ns 45.584 steps/s 2023-02-12 03:05:15,443 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020417 Performance: 787.803 ns/day 0.030 hours/ns 45.590 steps/s 2023-02-12 03:05:17,488 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.020376 Performance: 787.913 ns/day 0.030 hours/ns 45.597 steps/s 2023-02-12 03:05:19,545 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020367 Performance: 788.014 ns/day 0.030 hours/ns 45.603 steps/s 2023-02-12 03:05:19,978 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 110.62 -20875 12124 -32998 -32998 0.73347 0.73347 -0.19093 1.3865e+05 2023-02-12 03:05:22,251 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020423 Performance: 787.635 ns/day 0.030 hours/ns 45.581 steps/s 2023-02-12 03:05:24,439 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.020407 Performance: 787.640 ns/day 0.030 hours/ns 45.581 steps/s 2023-02-12 03:05:26,481 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.020259 Performance: 787.751 ns/day 0.030 hours/ns 45.587 steps/s 2023-02-12 03:05:28,525 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020531 Performance: 787.861 ns/day 0.030 hours/ns 45.594 steps/s 2023-02-12 03:05:30,587 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020398 Performance: 787.957 ns/day 0.030 hours/ns 45.599 steps/s 2023-02-12 03:05:31,965 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 107.85 -20898 11820 -32718 -32718 0.73674 0.74254 -0.18974 1.4003e+05 2023-02-12 03:05:34,206 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020490 Performance: 786.915 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-12 03:05:36,251 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.020338 Performance: 787.025 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 03:05:38,293 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.020276 Performance: 787.137 ns/day 0.030 hours/ns 45.552 steps/s 2023-02-12 03:05:40,348 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020312 Performance: 787.239 ns/day 0.030 hours/ns 45.558 steps/s 2023-02-12 03:05:42,391 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.020284 Performance: 787.349 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-12 03:05:43,323 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 110.27 -20702 12086 -32788 -32788 0.7432 0.7462 -0.18576 1.4151e+05 2023-02-12 03:05:45,635 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.020266 Performance: 786.591 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:05:47,675 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.020642 Performance: 786.704 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:05:49,730 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020253 Performance: 786.805 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 03:05:51,773 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020391 Performance: 786.916 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-12 03:05:53,814 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.020422 Performance: 787.026 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 03:05:54,751 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 110.25 -20664 12084 -32748 -32748 0.74955 0.74694 -0.18988 1.4297e+05 2023-02-12 03:05:56,791 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.020467 Performance: 786.468 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:05:58,832 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.020401 Performance: 786.579 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:06:00,887 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020345 Performance: 786.680 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 03:06:02,930 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020584 Performance: 786.790 ns/day 0.031 hours/ns 45.532 steps/s 2023-02-12 03:06:04,979 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020467 Performance: 786.894 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-12 03:06:05,596 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 108.87 -20831 11932 -32764 -32764 0.75922 0.75604 -0.19272 1.4433e+05 2023-02-12 03:06:07,772 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.020413 Performance: 786.471 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:06:09,830 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020315 Performance: 786.570 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:06:11,892 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020389 Performance: 786.664 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 03:06:13,939 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.020374 Performance: 786.770 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:06:15,983 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.020481 Performance: 786.877 ns/day 0.031 hours/ns 45.537 steps/s 2023-02-12 03:06:17,303 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 111.61 -20506 12233 -32739 -32739 0.76671 0.76006 -0.19331 1.4574e+05 2023-02-12 03:06:19,348 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.020330 Performance: 786.058 ns/day 0.031 hours/ns 45.489 steps/s 2023-02-12 03:06:21,391 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020524 Performance: 786.167 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-12 03:06:23,438 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.020311 Performance: 786.272 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 03:06:25,479 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020233 Performance: 786.381 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:06:27,540 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020474 Performance: 786.476 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:06:28,475 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 111.09 -20439 12176 -32615 -32615 0.78062 0.76943 -0.19814 1.4719e+05 2023-02-12 03:06:30,562 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.020562 Performance: 785.904 ns/day 0.031 hours/ns 45.481 steps/s 2023-02-12 03:06:32,603 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.020511 Performance: 786.013 ns/day 0.031 hours/ns 45.487 steps/s 2023-02-12 03:06:34,652 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020458 Performance: 786.116 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 03:06:36,694 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020463 Performance: 786.224 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 03:06:38,735 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.020486 Performance: 786.332 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 03:06:39,488 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 109.45 -20907 11995 -32902 -32902 0.79271 0.77787 -0.2022 1.4856e+05 2023-02-12 03:06:41,543 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020328 Performance: 785.913 ns/day 0.031 hours/ns 45.481 steps/s 2023-02-12 03:06:43,583 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020342 Performance: 786.022 ns/day 0.031 hours/ns 45.487 steps/s 2023-02-12 03:06:45,621 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020460 Performance: 786.131 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 03:06:47,661 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020335 Performance: 786.239 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 03:06:49,715 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020265 Performance: 786.337 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 03:06:50,432 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 109.78 -20819 12032 -32851 -32851 0.80488 0.78275 -0.20096 1.5002e+05 2023-02-12 03:06:52,468 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.020522 Performance: 785.960 ns/day 0.031 hours/ns 45.484 steps/s 2023-02-12 03:06:54,508 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020375 Performance: 786.067 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 03:06:56,549 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.020502 Performance: 786.174 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-12 03:06:58,589 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.020469 Performance: 786.281 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 03:07:00,644 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.020485 Performance: 786.376 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:07:01,106 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 109.13 -20795 11961 -32756 -32756 0.81871 0.79044 -0.20599 1.5154e+05 2023-02-12 03:07:03,363 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.020454 Performance: 786.025 ns/day 0.031 hours/ns 45.488 steps/s 2023-02-12 03:07:05,423 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020275 Performance: 786.118 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 03:07:07,464 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020469 Performance: 786.224 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 03:07:09,519 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020402 Performance: 786.320 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 03:07:11,562 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.020439 Performance: 786.423 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 03:07:12,175 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 108.11 -20607 11849 -32456 -32456 0.82987 0.79416 -0.2105 1.5298e+05 2023-02-12 03:07:14,279 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020428 Performance: 786.076 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 03:07:16,320 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020503 Performance: 786.181 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 03:07:18,362 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020266 Performance: 786.284 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 03:07:20,418 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.020401 Performance: 786.379 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:07:22,460 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.020400 Performance: 786.482 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:07:23,061 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 110.41 -20827 12101 -32928 -32928 0.84016 0.79997 -0.20999 1.5433e+05 2023-02-12 03:07:25,180 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020467 Performance: 786.136 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 03:07:27,230 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020372 Performance: 786.234 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 03:07:29,286 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020313 Performance: 786.327 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 03:07:31,329 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.020323 Performance: 786.429 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 03:07:33,372 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.020368 Performance: 786.530 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 03:07:34,043 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 108.64 -21099 11907 -33006 -33006 0.84927 0.81042 -0.20746 1.5578e+05 2023-02-12 03:07:36,133 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020433 Performance: 786.160 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 03:07:38,173 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020424 Performance: 786.263 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 03:07:40,229 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.020279 Performance: 786.356 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 03:07:42,270 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.020472 Performance: 786.458 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:07:44,335 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020421 Performance: 786.544 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:07:44,862 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 108.45 -20829 11886 -32715 -32715 0.85974 0.81838 -0.21024 1.5723e+05 2023-02-12 03:07:47,014 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.020324 Performance: 786.231 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 03:07:49,059 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.021833 Performance: 786.330 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 03:07:51,110 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020380 Performance: 786.425 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 03:07:53,156 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020343 Performance: 786.523 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:07:55,197 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020319 Performance: 786.623 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:07:55,758 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 111.23 -20535 12191 -32725 -32725 0.86699 0.82578 -0.20962 1.5864e+05 2023-02-12 03:07:57,920 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020265 Performance: 786.284 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 03:07:59,972 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020281 Performance: 786.378 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:08:02,011 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.020321 Performance: 786.480 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:08:04,049 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020447 Performance: 786.582 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:08:06,086 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020379 Performance: 786.684 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:08:06,562 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 109.16 -20851 11964 -32815 -32815 0.87765 0.8315 -0.20763 1.6009e+05 2023-02-12 03:08:08,853 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020485 Performance: 786.320 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 03:08:10,906 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020265 Performance: 786.412 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:08:12,945 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020543 Performance: 786.512 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:08:14,983 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020268 Performance: 786.614 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:08:17,019 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020199 Performance: 786.715 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:08:17,893 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 111.18 -20725 12185 -32910 -32910 0.89125 0.84253 -0.2135 1.6148e+05 2023-02-12 03:08:19,928 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.020448 Performance: 786.265 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 03:08:21,967 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.020405 Performance: 786.365 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 03:08:24,007 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020451 Performance: 786.464 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:08:26,045 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020275 Performance: 786.564 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:08:28,082 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020353 Performance: 786.665 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 03:08:28,720 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 110.38 -20725 12098 -32823 -32823 0.89815 0.84835 -0.21994 1.6285e+05 2023-02-12 03:08:30,881 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.020363 Performance: 786.287 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 03:08:32,921 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020311 Performance: 786.386 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:08:34,959 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020439 Performance: 786.485 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:08:36,997 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020376 Performance: 786.585 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:08:39,037 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.021823 Performance: 786.682 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:08:39,869 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 109.05 -20776 11952 -32728 -32728 0.9029 0.85209 -0.21823 1.6433e+05 2023-02-12 03:08:42,037 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.020536 Performance: 786.183 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 03:08:44,074 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020317 Performance: 786.283 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 03:08:46,112 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020310 Performance: 786.382 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:08:48,152 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020455 Performance: 786.479 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:08:50,203 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020371 Performance: 786.569 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:08:50,719 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 109.69 -20834 12023 -32857 -32857 0.9167 0.8571 -0.22316 1.6569e+05 2023-02-12 03:08:53,010 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.021043 Performance: 786.193 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 03:08:55,054 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020274 Performance: 786.288 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 03:08:57,091 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.020436 Performance: 786.386 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:08:59,140 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.021612 Performance: 786.477 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:09:01,184 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.020812 Performance: 786.571 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:09:01,897 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 109.68 -20780 12021 -32802 -32802 0.92173 0.86474 -0.22552 1.6731e+05 2023-02-12 03:09:03,977 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.020377 Performance: 786.207 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 03:09:06,012 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020191 Performance: 786.307 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 03:09:08,047 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020533 Performance: 786.406 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:09:10,098 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020295 Performance: 786.494 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 03:09:12,136 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020322 Performance: 786.591 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:09:12,665 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 110.64 -20422 12126 -32549 -32549 0.93249 0.87142 -0.22752 1.6877e+05 2023-02-12 03:09:14,837 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020339 Performance: 786.286 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 03:09:16,878 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.021132 Performance: 786.380 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:09:18,918 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020456 Performance: 786.475 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:09:20,972 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020314 Performance: 786.561 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:09:23,017 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020424 Performance: 786.653 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:09:23,706 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 110.34 -20759 12093 -32852 -32852 0.93948 0.87647 -0.22662 1.702e+05 2023-02-12 03:09:25,771 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020385 Performance: 786.318 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 03:09:27,808 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020361 Performance: 786.415 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:09:29,858 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020261 Performance: 786.503 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 03:09:31,898 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020576 Performance: 786.597 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:09:33,938 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.020403 Performance: 786.690 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:09:34,406 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 109.96 -20728 12051 -32779 -32779 0.94634 0.88538 -0.22116 1.7162e+05 2023-02-12 03:09:36,730 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020294 Performance: 786.336 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 03:09:38,771 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.020479 Performance: 786.429 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 03:09:40,824 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020460 Performance: 786.514 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:09:42,865 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.020389 Performance: 786.607 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:09:44,903 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020362 Performance: 786.701 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:09:45,525 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 110.46 -20574 12107 -32681 -32681 0.95471 0.89045 -0.22563 1.7311e+05 2023-02-12 03:09:47,724 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020440 Performance: 786.332 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 03:09:49,775 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020181 Performance: 786.418 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:09:51,825 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020365 Performance: 786.505 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 03:09:53,864 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020496 Performance: 786.598 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:09:55,905 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.020308 Performance: 786.689 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:09:56,621 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 109.93 -20713 12048 -32762 -32762 0.96779 0.89525 -0.22739 1.7458e+05 2023-02-12 03:09:58,640 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.020376 Performance: 786.374 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:10:00,695 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.020423 Performance: 786.457 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:10:02,736 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020445 Performance: 786.548 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:10:04,775 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020595 Performance: 786.640 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:10:06,816 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.020390 Performance: 786.731 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:10:07,413 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 108.44 -20950 11886 -32835 -32835 0.97901 0.90077 -0.22957 1.7597e+05 2023-02-12 03:10:09,569 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.020208 Performance: 786.407 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:10:11,610 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020319 Performance: 786.498 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 03:10:13,649 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020362 Performance: 786.590 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:10:15,688 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.020500 Performance: 786.681 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:10:17,726 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020351 Performance: 786.773 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:10:18,174 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 111.55 -20634 12226 -32861 -32861 0.9919 0.90472 -0.23159 1.7738e+05 2023-02-12 03:10:20,468 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.020432 Performance: 786.458 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:10:22,506 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020413 Performance: 786.549 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:10:24,546 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020398 Performance: 786.640 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:10:26,676 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.020530 Performance: 786.680 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 03:10:28,711 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.020306 Performance: 786.771 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:10:29,400 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 109.61 -20687 12013 -32700 -32700 0.99646 0.90836 -0.23306 1.7877e+05 2023-02-12 03:10:31,485 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.020249 Performance: 786.440 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:10:33,522 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.020450 Performance: 786.532 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 03:10:35,596 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020524 Performance: 786.602 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:10:37,654 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020267 Performance: 786.681 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:10:39,705 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020329 Performance: 786.764 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 03:10:40,380 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 108.88 -21017 11934 -32951 -32951 1.0087 0.91356 -0.23458 1.8018e+05 2023-02-12 03:10:42,470 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020384 Performance: 786.441 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:10:44,505 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.020365 Performance: 786.533 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 03:10:46,560 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.020237 Performance: 786.613 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:10:48,599 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.020418 Performance: 786.702 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:10:50,649 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020357 Performance: 786.785 ns/day 0.031 hours/ns 45.532 steps/s 2023-02-12 03:10:51,512 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 108.18 -20969 11857 -32825 -32825 1.022 0.92089 -0.23609 1.8161e+05 2023-02-12 03:10:53,563 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020282 Performance: 786.381 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:10:55,617 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.020390 Performance: 786.461 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:10:57,654 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020203 Performance: 786.551 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:10:59,704 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.020352 Performance: 786.634 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:11:01,740 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020271 Performance: 786.723 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:11:02,397 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 111.33 -20650 12202 -32852 -32852 1.0317 0.92771 -0.23037 1.831e+05 2023-02-12 03:11:04,512 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020566 Performance: 786.402 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 03:11:06,827 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020437 Performance: 786.337 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 03:11:08,902 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020511 Performance: 786.405 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:11:10,962 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.020261 Performance: 786.481 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:11:13,018 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020235 Performance: 786.559 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:11:13,518 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 109.69 -20677 12022 -32699 -32699 1.0391 0.93781 -0.23064 1.8447e+05 2023-02-12 03:11:15,777 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.020316 Performance: 786.248 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 03:11:17,815 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020528 Performance: 786.336 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 03:11:19,869 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020597 Performance: 786.416 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:11:21,907 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020575 Performance: 786.504 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 03:11:23,946 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020403 Performance: 786.591 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:11:24,604 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 109.13 -20828 11961 -32789 -32789 1.044 0.94598 -0.23152 1.8584e+05 2023-02-12 03:11:26,640 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.020271 Performance: 786.317 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 03:11:28,678 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020448 Performance: 786.405 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:11:30,748 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.020345 Performance: 786.474 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:11:32,787 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.020310 Performance: 786.561 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:11:34,841 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.020360 Performance: 786.639 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:11:35,500 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 109.61 -20695 12013 -32708 -32708 1.0502 0.96116 -0.23893 1.8728e+05 2023-02-12 03:11:37,574 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020428 Performance: 786.347 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 03:11:39,624 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020242 Performance: 786.427 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 03:11:41,664 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020213 Performance: 786.512 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:11:43,702 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020529 Performance: 786.599 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:11:45,740 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020280 Performance: 786.685 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:11:46,448 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 110.79 -20597 12142 -32739 -32739 1.0585 0.97274 -0.23669 1.8865e+05 2023-02-12 03:11:48,478 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020354 Performance: 786.392 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 03:11:50,531 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.020304 Performance: 786.470 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:11:52,567 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020385 Performance: 786.557 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:11:54,602 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.020489 Performance: 786.644 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:11:56,637 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020394 Performance: 786.731 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:11:57,261 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 110.15 -20742 12072 -32814 -32814 1.0658 0.97762 -0.23363 1.9011e+05 2023-02-12 03:11:59,370 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020410 Performance: 786.443 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:12:01,408 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.020405 Performance: 786.528 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 03:12:03,462 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020363 Performance: 786.605 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:12:05,499 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.020467 Performance: 786.691 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:12:07,553 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020372 Performance: 786.767 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 03:12:08,490 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 110.63 -20627 12125 -32752 -32752 1.0776 0.98692 -0.23655 1.916e+05 2023-02-12 03:12:10,638 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020292 Performance: 786.293 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 03:12:12,676 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.020381 Performance: 786.378 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:12:14,734 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.020343 Performance: 786.452 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:12:16,769 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.020233 Performance: 786.538 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 03:12:18,811 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.020248 Performance: 786.620 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:12:19,438 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 109.35 -20685 11985 -32670 -32670 1.0899 0.99904 -0.23678 1.9298e+05 2023-02-12 03:12:21,645 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020419 Performance: 786.282 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 03:12:23,681 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020335 Performance: 786.368 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 03:12:25,718 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020338 Performance: 786.453 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:12:27,755 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020288 Performance: 786.537 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 03:12:29,806 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.020371 Performance: 786.614 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:12:30,261 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 110.55 -20488 12117 -32605 -32605 1.1002 1.0083 -0.23752 1.9444e+05 2023-02-12 03:12:32,532 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020406 Performance: 786.336 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 03:12:34,572 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.020414 Performance: 786.419 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:12:36,627 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.020283 Performance: 786.493 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 03:12:38,667 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.020447 Performance: 786.575 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:12:40,721 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.020286 Performance: 786.650 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:12:41,466 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 106.5 -21019 11673 -32692 -32692 1.114 1.0136 -0.23857 1.9587e+05 2023-02-12 03:12:43,488 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020245 Performance: 786.352 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 03:12:45,523 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020246 Performance: 786.437 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 03:12:47,558 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.020128 Performance: 786.521 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:12:49,614 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.020212 Performance: 786.595 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:12:51,674 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020320 Performance: 786.666 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 03:12:52,276 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 111.23 -20638 12191 -32828 -32828 1.1207 1.0212 -0.23472 1.9734e+05 2023-02-12 03:12:54,422 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020240 Performance: 786.380 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:12:56,459 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.020312 Performance: 786.463 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:12:58,495 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020353 Performance: 786.546 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:13:00,546 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.020349 Performance: 786.622 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:13:02,583 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020332 Performance: 786.704 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:13:03,239 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 110.33 -20701 12092 -32793 -32793 1.1293 1.0264 -0.23399 1.988e+05 2023-02-12 03:13:05,357 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.020603 Performance: 786.407 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:13:07,394 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.020409 Performance: 786.489 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:13:09,444 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020419 Performance: 786.564 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:13:11,484 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.020367 Performance: 786.645 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:13:13,520 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020250 Performance: 786.727 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:13:14,187 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 110.12 -20896 12070 -32966 -32966 1.1426 1.0326 -0.23624 2.0031e+05 2023-02-12 03:13:16,301 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020396 Performance: 786.429 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 03:13:18,341 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020452 Performance: 786.509 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:13:20,394 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.020263 Performance: 786.582 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:13:22,431 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020422 Performance: 786.663 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 03:13:24,471 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020586 Performance: 786.743 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 03:13:25,350 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 109.63 -20703 12015 -32718 -32718 1.1512 1.0371 -0.23853 2.0181e+05 2023-02-12 03:13:27,395 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020309 Performance: 786.374 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:13:29,446 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020423 Performance: 786.448 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:13:31,499 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.020437 Performance: 786.521 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:13:33,537 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020387 Performance: 786.601 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:13:35,592 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.020263 Performance: 786.673 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 03:13:36,288 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 111.29 -20676 12197 -32873 -32873 1.1678 1.05 -0.24116 2.0323e+05 2023-02-12 03:13:38,437 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.020259 Performance: 786.346 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 03:13:40,489 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020274 Performance: 786.420 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:13:42,530 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020318 Performance: 786.498 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 03:13:44,569 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020420 Performance: 786.577 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:13:46,608 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020436 Performance: 786.656 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:13:47,342 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 109.84 -20774 12039 -32813 -32813 1.1832 1.0555 -0.24706 2.046e+05 2023-02-12 03:13:49,397 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020588 Performance: 786.360 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 03:13:51,432 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020411 Performance: 786.441 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:13:53,472 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020378 Performance: 786.520 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:13:55,510 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020215 Performance: 786.599 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:13:57,546 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.020411 Performance: 786.679 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 03:13:58,203 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 111.23 -20667 12191 -32858 -32858 1.1891 1.0619 -0.25086 2.0607e+05 2023-02-12 03:14:00,315 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.020399 Performance: 786.395 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 03:14:02,350 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.020407 Performance: 786.475 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:14:04,386 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020322 Performance: 786.555 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:14:06,419 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020309 Performance: 786.636 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:14:08,454 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020223 Performance: 786.716 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:14:09,139 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 110.44 -20573 12105 -32678 -32678 1.2013 1.0673 -0.24777 2.0748e+05 2023-02-12 03:14:11,176 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.020285 Performance: 786.456 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:14:13,213 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020224 Performance: 786.536 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 03:14:15,246 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020322 Performance: 786.616 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:14:17,280 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020258 Performance: 786.696 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:14:19,329 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020267 Performance: 786.769 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:14:20,090 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 109.27 -20836 11976 -32812 -32812 1.2126 1.0759 -0.25331 2.0885e+05 2023-02-12 03:14:22,122 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.020242 Performance: 786.476 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:14:24,159 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020436 Performance: 786.555 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:14:26,194 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020238 Performance: 786.634 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:14:28,231 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.020319 Performance: 786.712 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:14:30,283 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020211 Performance: 786.782 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:14:30,933 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 110.43 -20708 12103 -32811 -32811 1.2243 1.0811 -0.25561 2.1034e+05 2023-02-12 03:14:33,051 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020433 Performance: 786.504 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 03:14:35,088 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.020191 Performance: 786.582 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:14:37,126 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.020273 Performance: 786.659 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:14:39,172 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.021654 Performance: 786.732 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:14:41,215 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.020481 Performance: 786.806 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 03:14:41,966 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 111.2 -20637 12188 -32825 -32825 1.2296 1.0852 -0.25759 2.1184e+05 2023-02-12 03:14:44,108 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020312 Performance: 786.469 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:14:46,147 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020262 Performance: 786.546 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:14:48,187 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.020537 Performance: 786.621 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:14:50,237 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.020256 Performance: 786.692 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:14:52,275 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020373 Performance: 786.768 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:14:52,965 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 111.24 -20709 12192 -32901 -32901 1.2388 1.0919 -0.25709 2.1323e+05 2023-02-12 03:14:55,080 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020381 Performance: 786.476 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:14:57,116 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020386 Performance: 786.553 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:14:59,180 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.021613 Performance: 786.617 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:15:01,219 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.020316 Performance: 786.692 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:15:03,276 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020276 Performance: 786.759 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 03:15:04,269 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 109.1 -21035 11958 -32993 -32993 1.2481 1.0982 -0.25963 2.1471e+05 2023-02-12 03:15:06,285 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020283 Performance: 786.371 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:15:08,320 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020361 Performance: 786.449 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:15:10,387 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.020993 Performance: 786.511 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:15:12,508 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.023823 Performance: 786.547 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:15:14,865 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.023265 Performance: 786.471 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:15:15,616 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 111.42 -20338 12211 -32550 -32550 1.2548 1.104 -0.26363 2.1614e+05 2023-02-12 03:15:17,988 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.023709 Performance: 786.033 ns/day 0.031 hours/ns 45.488 steps/s 2023-02-12 03:15:20,363 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.023367 Performance: 785.949 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-12 03:15:22,604 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020429 Performance: 785.929 ns/day 0.031 hours/ns 45.482 steps/s 2023-02-12 03:15:24,646 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020204 Performance: 786.003 ns/day 0.031 hours/ns 45.486 steps/s 2023-02-12 03:15:26,700 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.020374 Performance: 786.071 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 03:15:27,449 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 111.76 -20617 12249 -32866 -32866 1.2708 1.1122 -0.26916 2.1757e+05 2023-02-12 03:15:29,480 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020355 Performance: 785.798 ns/day 0.031 hours/ns 45.474 steps/s 2023-02-12 03:15:31,535 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.020341 Performance: 785.865 ns/day 0.031 hours/ns 45.478 steps/s 2023-02-12 03:15:33,574 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020344 Performance: 785.940 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-12 03:15:35,612 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.020441 Performance: 786.016 ns/day 0.031 hours/ns 45.487 steps/s 2023-02-12 03:15:37,679 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.020398 Performance: 786.077 ns/day 0.031 hours/ns 45.491 steps/s 2023-02-12 03:15:38,297 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 110.21 -20873 12079 -32953 -32953 1.2787 1.1224 -0.26835 2.1897e+05 2023-02-12 03:15:40,414 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020186 Performance: 785.826 ns/day 0.031 hours/ns 45.476 steps/s 2023-02-12 03:15:42,491 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.020341 Performance: 785.883 ns/day 0.031 hours/ns 45.479 steps/s 2023-02-12 03:15:44,532 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020365 Performance: 785.957 ns/day 0.031 hours/ns 45.484 steps/s 2023-02-12 03:15:46,571 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020280 Performance: 786.031 ns/day 0.031 hours/ns 45.488 steps/s 2023-02-12 03:15:48,625 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.020528 Performance: 786.098 ns/day 0.031 hours/ns 45.492 steps/s 2023-02-12 03:15:49,255 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 109.79 -20519 12033 -32553 -32553 1.2886 1.1275 -0.26706 2.2051e+05 2023-02-12 03:15:51,359 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020365 Performance: 785.849 ns/day 0.031 hours/ns 45.477 steps/s 2023-02-12 03:15:53,409 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020264 Performance: 785.918 ns/day 0.031 hours/ns 45.481 steps/s 2023-02-12 03:15:55,441 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.020282 Performance: 785.995 ns/day 0.031 hours/ns 45.486 steps/s 2023-02-12 03:15:57,475 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.020302 Performance: 786.072 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 03:15:59,537 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.020353 Performance: 786.134 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 03:16:00,253 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 110.39 -20682 12099 -32780 -32780 1.2997 1.1336 -0.27078 2.2184e+05 2023-02-12 03:16:02,270 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.020169 Performance: 785.888 ns/day 0.031 hours/ns 45.480 steps/s 2023-02-12 03:16:04,324 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020596 Performance: 785.954 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-12 03:16:06,359 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020328 Performance: 786.029 ns/day 0.031 hours/ns 45.488 steps/s 2023-02-12 03:16:08,394 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.020405 Performance: 786.105 ns/day 0.031 hours/ns 45.492 steps/s 2023-02-12 03:16:10,485 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020654 Performance: 786.154 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 03:16:11,180 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 109.63 -20858 12015 -32873 -32873 1.311 1.1403 -0.27721 2.2332e+05 2023-02-12 03:16:13,198 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020282 Performance: 785.918 ns/day 0.031 hours/ns 45.481 steps/s 2023-02-12 03:16:15,235 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.020596 Performance: 785.992 ns/day 0.031 hours/ns 45.486 steps/s 2023-02-12 03:16:17,271 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020409 Performance: 786.066 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 03:16:19,322 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020292 Performance: 786.133 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 03:16:21,362 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020419 Performance: 786.205 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 03:16:22,049 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 108.18 -20905 11856 -32762 -32762 1.3212 1.1485 -0.28207 2.248e+05 2023-02-12 03:16:24,083 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020435 Performance: 785.967 ns/day 0.031 hours/ns 45.484 steps/s 2023-02-12 03:16:26,119 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020309 Performance: 786.041 ns/day 0.031 hours/ns 45.488 steps/s 2023-02-12 03:16:28,157 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.020378 Performance: 786.114 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 03:16:30,206 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.020373 Performance: 786.181 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 03:16:32,241 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020327 Performance: 786.255 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 03:16:33,034 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 108.58 -21128 11900 -33028 -33028 1.3321 1.1568 -0.28261 2.263e+05 2023-02-12 03:16:35,059 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.020202 Performance: 785.975 ns/day 0.031 hours/ns 45.485 steps/s 2023-02-12 03:16:37,094 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020287 Performance: 786.049 ns/day 0.031 hours/ns 45.489 steps/s 2023-02-12 03:16:39,138 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.021489 Performance: 786.118 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 03:16:41,179 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020257 Performance: 786.189 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 03:16:43,218 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020374 Performance: 786.261 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 03:16:44,021 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 108.48 -20989 11890 -32879 -32879 1.34 1.1597 -0.2888 2.2773e+05 2023-02-12 03:16:46,090 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.020334 Performance: 785.958 ns/day 0.031 hours/ns 45.484 steps/s 2023-02-12 03:16:48,127 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.020318 Performance: 786.030 ns/day 0.031 hours/ns 45.488 steps/s 2023-02-12 03:16:50,198 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020330 Performance: 786.087 ns/day 0.031 hours/ns 45.491 steps/s 2023-02-12 03:16:52,237 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020209 Performance: 786.159 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 03:16:54,274 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020371 Performance: 786.230 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 03:16:54,875 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 110.18 -20680 12076 -32756 -32756 1.348 1.1657 -0.29284 2.2912e+05 2023-02-12 03:16:56,978 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020422 Performance: 786.005 ns/day 0.031 hours/ns 45.486 steps/s 2023-02-12 03:16:59,017 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.021526 Performance: 786.076 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 03:17:01,065 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020275 Performance: 786.143 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 03:17:03,122 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.020242 Performance: 786.205 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 03:17:05,161 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020447 Performance: 786.276 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 03:17:05,835 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 110.08 -20805 12065 -32871 -32871 1.3587 1.1712 -0.29226 2.3055e+05 2023-02-12 03:17:07,929 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020408 Performance: 786.023 ns/day 0.031 hours/ns 45.487 steps/s 2023-02-12 03:17:09,978 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.020502 Performance: 786.089 ns/day 0.031 hours/ns 45.491 steps/s 2023-02-12 03:17:12,015 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.020388 Performance: 786.160 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 03:17:14,071 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020358 Performance: 786.223 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 03:17:16,110 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020448 Performance: 786.294 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 03:17:16,796 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 109.69 -20614 12022 -32636 -32636 1.371 1.1796 -0.29331 2.3207e+05 2023-02-12 03:17:18,816 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020456 Performance: 786.069 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 03:17:20,869 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.020492 Performance: 786.133 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 03:17:22,907 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020348 Performance: 786.204 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 03:17:24,948 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020275 Performance: 786.273 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 03:17:26,985 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020414 Performance: 786.343 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 03:17:27,677 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 109.44 -20827 11995 -32822 -32822 1.3825 1.1858 -0.29372 2.335e+05 2023-02-12 03:17:29,731 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020492 Performance: 786.103 ns/day 0.031 hours/ns 45.492 steps/s 2023-02-12 03:17:31,790 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020283 Performance: 786.164 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-12 03:17:33,924 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020335 Performance: 786.192 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 03:17:35,963 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020396 Performance: 786.261 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 03:17:38,002 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.020337 Performance: 786.330 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 03:17:38,654 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 111.18 -20622 12185 -32808 -32808 1.394 1.1953 -0.29491 2.3499e+05 2023-02-12 03:17:40,690 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.020270 Performance: 786.117 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 03:17:42,727 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.020390 Performance: 786.187 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 03:17:44,853 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020377 Performance: 786.218 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 03:17:46,891 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.020377 Performance: 786.287 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 03:17:49,122 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.021673 Performance: 786.273 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 03:17:49,764 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 108.64 -20918 11907 -32825 -32825 1.4008 1.2035 -0.29702 2.365e+05 2023-02-12 03:17:52,084 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020375 Performance: 785.942 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-12 03:17:54,145 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020373 Performance: 786.001 ns/day 0.031 hours/ns 45.486 steps/s 2023-02-12 03:17:56,182 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020318 Performance: 786.071 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 03:17:58,219 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020341 Performance: 786.141 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 03:18:00,274 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020351 Performance: 786.203 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 03:18:00,769 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 109.11 -20948 11959 -32906 -32906 1.406 1.2084 -0.29925 2.3789e+05 2023-02-12 03:18:03,074 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020405 Performance: 785.943 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-12 03:18:05,115 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.020297 Performance: 786.011 ns/day 0.031 hours/ns 45.487 steps/s 2023-02-12 03:18:07,155 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020566 Performance: 786.079 ns/day 0.031 hours/ns 45.491 steps/s 2023-02-12 03:18:09,205 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.021570 Performance: 786.143 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 03:18:11,245 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020270 Performance: 786.210 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 03:18:11,953 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 108.25 -20924 11865 -32789 -32789 1.4117 1.2088 -0.30108 2.3928e+05 2023-02-12 03:18:13,973 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.020357 Performance: 785.984 ns/day 0.031 hours/ns 45.485 steps/s 2023-02-12 03:18:16,031 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.020329 Performance: 786.044 ns/day 0.031 hours/ns 45.489 steps/s 2023-02-12 03:18:18,069 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020339 Performance: 786.112 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 03:18:20,122 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.020241 Performance: 786.174 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-12 03:18:22,161 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020190 Performance: 786.242 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 03:18:22,751 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 110.11 -20681 12068 -32749 -32749 1.421 1.2182 -0.306 2.407e+05 2023-02-12 03:18:24,862 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020562 Performance: 786.028 ns/day 0.031 hours/ns 45.488 steps/s 2023-02-12 03:18:26,899 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.020496 Performance: 786.096 ns/day 0.031 hours/ns 45.492 steps/s 2023-02-12 03:18:28,936 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.020335 Performance: 786.165 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-12 03:18:31,006 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020450 Performance: 786.219 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 03:18:33,048 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020259 Performance: 786.285 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 03:18:33,635 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 108.74 -20932 11918 -32850 -32850 1.4314 1.2242 -0.31033 2.4214e+05 2023-02-12 03:18:35,753 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020513 Performance: 786.070 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 03:18:37,793 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.020258 Performance: 786.137 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 03:18:39,844 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.020304 Performance: 786.199 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 03:18:41,886 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020433 Performance: 786.265 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 03:18:43,926 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.020324 Performance: 786.331 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 03:18:44,422 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 109.3 -21021 11980 -33001 -33001 1.4397 1.2248 -0.31846 2.4353e+05 2023-02-12 03:18:46,636 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020331 Performance: 786.116 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 03:18:48,676 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.020388 Performance: 786.182 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 03:18:50,736 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020629 Performance: 786.240 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 03:18:52,778 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020312 Performance: 786.306 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 03:18:54,818 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020461 Performance: 786.371 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:18:55,478 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 108.62 -20850 11905 -32755 -32755 1.4465 1.2354 -0.31924 2.449e+05 2023-02-12 03:18:57,518 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020526 Performance: 786.162 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 03:18:59,571 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020285 Performance: 786.222 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 03:19:01,613 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.020372 Performance: 786.287 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 03:19:03,652 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020325 Performance: 786.353 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 03:19:05,692 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020540 Performance: 786.419 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:19:06,381 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 109.95 -20722 12051 -32773 -32773 1.4615 1.2398 -0.32048 2.4645e+05 2023-02-12 03:19:08,405 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.020424 Performance: 786.204 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 03:19:10,459 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020392 Performance: 786.264 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 03:19:12,498 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020364 Performance: 786.330 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 03:19:14,539 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020245 Performance: 786.395 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 03:19:16,580 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020241 Performance: 786.459 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:19:17,154 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 110.36 -20446 12095 -32541 -32541 1.4693 1.243 -0.32173 2.4797e+05 2023-02-12 03:19:19,246 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020651 Performance: 786.266 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 03:19:21,285 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.020332 Performance: 786.331 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 03:19:23,325 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020287 Performance: 786.396 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 03:19:25,366 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.020370 Performance: 786.460 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:19:27,404 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020421 Performance: 786.526 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 03:19:27,985 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 109.06 -20905 11953 -32859 -32859 1.4788 1.2529 -0.32428 2.4939e+05 2023-02-12 03:19:30,116 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020455 Performance: 786.314 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 03:19:32,153 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020418 Performance: 786.380 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:19:34,194 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020524 Performance: 786.444 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:19:36,232 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.020354 Performance: 786.510 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:19:38,270 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.020351 Performance: 786.575 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:19:38,893 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 109.61 -20791 12013 -32804 -32804 1.4902 1.2602 -0.3205 2.5077e+05 2023-02-12 03:19:41,153 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020553 Performance: 786.294 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 03:19:43,193 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020384 Performance: 786.358 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 03:19:45,235 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020248 Performance: 786.422 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 03:19:47,272 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020332 Performance: 786.487 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:19:49,324 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020316 Performance: 786.546 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:19:50,021 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 109.09 -20782 11956 -32738 -32738 1.5015 1.2679 -0.32104 2.5213e+05 2023-02-12 03:19:52,057 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020529 Performance: 786.328 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 03:19:54,100 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020434 Performance: 786.391 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 03:19:56,139 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020508 Performance: 786.455 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:19:58,180 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.020501 Performance: 786.519 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:20:00,236 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.020479 Performance: 786.576 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:20:00,922 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 109.14 -20735 11962 -32697 -32697 1.511 1.2742 -0.32429 2.5349e+05 2023-02-12 03:20:03,001 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020420 Performance: 786.346 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 03:20:05,041 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.020368 Performance: 786.410 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:20:07,083 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.020275 Performance: 786.472 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:20:09,130 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.021545 Performance: 786.533 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 03:20:11,178 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.020628 Performance: 786.593 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:20:11,844 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 110.56 -20387 12117 -32504 -32504 1.5212 1.2838 -0.32966 2.5493e+05 2023-02-12 03:20:13,923 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020435 Performance: 786.372 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 03:20:15,964 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.020528 Performance: 786.435 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 03:20:18,004 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.020491 Performance: 786.498 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 03:20:20,058 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020410 Performance: 786.555 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:20:22,100 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.020368 Performance: 786.618 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:20:22,726 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 110.94 -20910 12159 -33069 -33069 1.5278 1.2886 -0.33166 2.5629e+05 2023-02-12 03:20:24,778 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020273 Performance: 786.425 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 03:20:26,817 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020487 Performance: 786.488 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:20:28,859 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020356 Performance: 786.550 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:20:30,913 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020388 Performance: 786.607 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:20:32,952 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020353 Performance: 786.670 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 03:20:33,607 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 111.36 -20678 12205 -32883 -32883 1.5341 1.2951 -0.33354 2.5781e+05 2023-02-12 03:20:35,707 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020484 Performance: 786.448 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 03:20:37,749 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.020481 Performance: 786.510 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:20:39,803 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020457 Performance: 786.566 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:20:41,845 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020281 Performance: 786.628 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:20:43,885 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.020320 Performance: 786.690 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:20:44,569 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 111.14 -20659 12181 -32840 -32840 1.5442 1.3033 -0.3341 2.5941e+05 2023-02-12 03:20:46,607 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.020246 Performance: 786.482 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:20:48,644 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.020471 Performance: 786.545 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:20:50,695 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020354 Performance: 786.603 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:20:52,733 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020501 Performance: 786.665 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 03:20:54,770 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.020229 Performance: 786.728 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:20:55,374 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 109.71 -20842 12024 -32866 -32866 1.553 1.313 -0.33206 2.6085e+05 2023-02-12 03:20:57,474 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020417 Performance: 786.529 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 03:20:59,523 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020224 Performance: 786.587 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:21:01,563 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020248 Performance: 786.648 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:21:03,620 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020422 Performance: 786.703 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:21:05,660 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020450 Performance: 786.764 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 03:21:06,358 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 110.02 -20645 12059 -32703 -32703 1.5669 1.3199 -0.33884 2.6232e+05 2023-02-12 03:21:08,410 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.020348 Performance: 786.548 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:21:10,468 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.020278 Performance: 786.602 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:21:12,524 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020358 Performance: 786.657 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:21:14,564 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020257 Performance: 786.718 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:21:16,600 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.020387 Performance: 786.780 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:21:17,274 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 110.73 -20569 12136 -32705 -32705 1.5797 1.3277 -0.33964 2.6366e+05 2023-02-12 03:21:19,322 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020309 Performance: 786.576 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:21:21,365 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020537 Performance: 786.636 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:21:23,428 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020452 Performance: 786.688 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:21:25,471 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020372 Performance: 786.747 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 03:21:27,515 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.020464 Performance: 786.806 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 03:21:28,316 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 107.39 -21158 11770 -32928 -32928 1.5889 1.3349 -0.33994 2.6503e+05 2023-02-12 03:21:30,369 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.020426 Performance: 786.552 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:21:32,464 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.020489 Performance: 786.591 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:21:34,509 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.020400 Performance: 786.650 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:21:36,552 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020330 Performance: 786.709 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:21:38,593 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020469 Performance: 786.769 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:21:39,225 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 110.92 -20805 12156 -32962 -32962 1.5996 1.3404 -0.33772 2.6644e+05 2023-02-12 03:21:41,316 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020420 Performance: 786.567 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:21:43,357 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.020417 Performance: 786.626 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:21:45,399 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020341 Performance: 786.686 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:21:47,440 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020405 Performance: 786.745 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 03:21:49,494 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020384 Performance: 786.800 ns/day 0.031 hours/ns 45.532 steps/s 2023-02-12 03:21:50,159 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 110.81 -20671 12145 -32816 -32816 1.6119 1.342 -0.33983 2.6791e+05 2023-02-12 03:21:52,206 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.020443 Performance: 786.602 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:21:54,248 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.020561 Performance: 786.662 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:21:56,290 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020479 Performance: 786.721 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:21:58,330 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.020497 Performance: 786.781 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:22:00,383 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.020526 Performance: 786.835 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-12 03:22:01,111 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 110.91 -20570 12156 -32726 -32726 1.6243 1.3471 -0.34494 2.6925e+05 2023-02-12 03:22:03,130 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020437 Performance: 786.625 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:22:05,169 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020226 Performance: 786.685 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:22:07,208 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020229 Performance: 786.745 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 03:22:09,262 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.020370 Performance: 786.799 ns/day 0.031 hours/ns 45.532 steps/s 2023-02-12 03:22:11,301 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020461 Performance: 786.859 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 03:22:12,014 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 110.03 -20504 12060 -32564 -32564 1.635 1.3528 -0.34116 2.7071e+05 2023-02-12 03:22:14,039 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.020466 Performance: 786.653 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:22:16,080 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020283 Performance: 786.712 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:22:18,119 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.020242 Performance: 786.772 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:22:20,171 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.020432 Performance: 786.826 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-12 03:22:22,213 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020449 Performance: 786.884 ns/day 0.031 hours/ns 45.537 steps/s 2023-02-12 03:22:22,796 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 109.56 -20690 12008 -32698 -32698 1.6424 1.3584 -0.34086 2.7209e+05 2023-02-12 03:22:25,097 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.020530 Performance: 786.626 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 03:22:27,140 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020386 Performance: 786.683 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:22:29,216 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.021562 Performance: 786.729 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:22:31,323 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020357 Performance: 786.762 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 03:22:33,364 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020311 Performance: 786.820 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-12 03:22:34,439 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 109.49 -20781 12000 -32781 -32781 1.6524 1.3636 -0.34358 2.7354e+05 2023-02-12 03:22:36,461 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020466 Performance: 786.483 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 03:22:38,501 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020459 Performance: 786.542 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 03:22:40,557 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020422 Performance: 786.594 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:22:42,600 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020624 Performance: 786.652 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:22:44,644 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020426 Performance: 786.709 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:22:45,340 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 109.86 -20779 12041 -32820 -32820 1.6619 1.3716 -0.34661 2.7492e+05 2023-02-12 03:22:47,412 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.020328 Performance: 786.496 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 03:22:49,465 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020452 Performance: 786.549 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:22:51,513 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.020612 Performance: 786.605 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:22:53,556 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020581 Performance: 786.662 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:22:55,600 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020405 Performance: 786.718 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:22:56,268 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 110.08 -20746 12065 -32811 -32811 1.6673 1.376 -0.34078 2.7632e+05 2023-02-12 03:22:58,329 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020295 Performance: 786.521 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:23:00,385 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020522 Performance: 786.573 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:23:02,426 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.020462 Performance: 786.631 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:23:04,470 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020283 Performance: 786.687 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:23:06,512 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020302 Performance: 786.745 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 03:23:07,155 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 108.15 -20762 11854 -32616 -32616 1.6781 1.382 -0.34739 2.7784e+05 2023-02-12 03:23:09,206 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.021701 Performance: 786.561 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:23:11,269 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020355 Performance: 786.610 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:23:13,330 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020430 Performance: 786.660 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:23:15,373 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.020448 Performance: 786.717 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 03:23:17,413 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020290 Performance: 786.774 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 03:23:17,977 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 109 -20565 11946 -32512 -32512 1.685 1.386 -0.34905 2.7916e+05 2023-02-12 03:23:20,163 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020389 Performance: 786.571 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 03:23:22,201 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020223 Performance: 786.629 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:23:24,239 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020326 Performance: 786.687 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:23:26,279 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.020355 Performance: 786.745 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 03:23:28,320 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020377 Performance: 786.802 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 03:23:29,031 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 110.04 -20557 12060 -32617 -32617 1.6923 1.3978 -0.34931 2.8074e+05 2023-02-12 03:23:31,097 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.020435 Performance: 786.590 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:23:33,139 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020192 Performance: 786.646 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:23:35,180 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020320 Performance: 786.703 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:23:37,219 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.020284 Performance: 786.760 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 03:23:39,272 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.020357 Performance: 786.812 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 03:23:40,165 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 109.83 -20702 12038 -32740 -32740 1.6977 1.4052 -0.34939 2.8218e+05 2023-02-12 03:23:42,190 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.020544 Performance: 786.550 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 03:23:44,232 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.020264 Performance: 786.606 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 03:23:46,290 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.020596 Performance: 786.657 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 03:23:48,332 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.020306 Performance: 786.713 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 03:23:50,385 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.020340 Performance: 786.764 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 03:23:51,188 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 109.34 -21004 11984 -32988 -32988 1.7027 1.4105 -0.35438 2.8356e+05 2023-02-12 03:23:53,236 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.020457 Performance: 786.528 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 03:23:55,278 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.020320 Performance: 786.584 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 03:23:57,319 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.020440 Performance: 786.640 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-12 03:23:59,375 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.020418 Performance: 786.691 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 03:24:01,420 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.020289 Performance: 786.745 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 03:24:02,809 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 110.05 -20836 12062 -32898 -32898 1.7101 1.4188 -0.35876 2.8507e+05 2023-02-12 03:24:04,862 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.020415 Performance: 786.297 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 03:24:06,903 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.020423 Performance: 786.354 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 03:24:08,943 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.020404 Performance: 786.410 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 03:24:10,996 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.020377 Performance: 786.462 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 03:24:13,057 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.020356 Performance: 786.511 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 03:24:14,180 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 110.02 -20691 12058 -32749 -32749 1.7178 1.4299 -0.36147 2.8658e+05 2023-02-12 03:24:14,181 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:36:39.594346 Setup time: 00:00:01.402646 MD loop time: 00:36:38.191700