2023-02-12 00:29:32,849 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 00:29:32,851 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.41/T=190/config.tomli as .toml 2023-02-12 00:29:32,867 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.41/T=190/config.tomli as .toml file 2023-02-12 00:29:32,867 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/554457/out_tempseries_test/a=6.41/T=190/config.tomli -------------------------------------------------- n_steps: 100000 time_step: 0.2 mesh_size: [200, 200, 200] sigma: 0 kappa: 1000000 box_size: [8.333, 8.333, 8.333] n_print: 500 tau: 0.01 start_temperature: 190 target_temperature: 190 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/users/samiransen23/554457/out_tempseries_test/a=6.41/T=190/config.tomli name: monoatomic fcc lattice tags: ['mono', 'crystal', 'lattice'] n_particles: 8788 max_molecule_size: 1 n_flush: 4 thermostat_work: 0.0 initial_energy: None cancel_com_momentum: False coulombtype: None convergence_type: None pol_mixing: None dielectric_const: None conv_crit: None dielectric_type: [] squaregradient: False rho0: None a: None pressure: False barostat: None barostat_type: None tau_p: None n_b: None m: [] filter: lj command_line_full: /cluster/work/users/samiransen23/554457/hymd/__main__.py out_tempseries_test/a=6.41/T=190/config.tomli out_tempseries_test/a=6.41/T=190/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.41/T=190 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-12 00:29:32,986 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-12 00:29:33,005 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 20824.235486417998, actual kinetic energy generated: 20824.235742101668 2023-02-12 00:29:33,276 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-12 00:29:34,736 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 190 -18078 20824 -38902 -38902 0.00030478 0.00019049 0.00015239 7.6195e-05 2023-02-12 00:29:34,736 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-12 00:29:36,948 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020535 Performance: 789.052 ns/day 0.030 hours/ns 45.663 steps/s 2023-02-12 00:29:38,985 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.020287 Performance: 817.453 ns/day 0.029 hours/ns 47.306 steps/s 2023-02-12 00:29:41,030 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.020342 Performance: 826.459 ns/day 0.029 hours/ns 47.827 steps/s 2023-02-12 00:29:43,061 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020359 Performance: 832.352 ns/day 0.029 hours/ns 48.169 steps/s 2023-02-12 00:29:45,114 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.020185 Performance: 834.272 ns/day 0.029 hours/ns 48.280 steps/s 2023-02-12 00:29:45,915 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 188.41 -4258.6 20650 -24908 -24908 0.005105 0.0052955 0.002743 5096 2023-02-12 00:29:47,926 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.020146 Performance: 787.361 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 00:29:49,976 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.020203 Performance: 794.881 ns/day 0.030 hours/ns 46.000 steps/s 2023-02-12 00:29:52,004 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020311 Performance: 801.568 ns/day 0.030 hours/ns 46.387 steps/s 2023-02-12 00:29:54,043 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.020335 Performance: 806.426 ns/day 0.030 hours/ns 46.668 steps/s 2023-02-12 00:29:56,134 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020385 Performance: 808.380 ns/day 0.030 hours/ns 46.781 steps/s 2023-02-12 00:29:56,858 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 188.91 -4480.6 20705 -25186 -25186 0.013506 0.011124 0.00087624 9658.4 2023-02-12 00:29:58,869 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020232 Performance: 788.380 ns/day 0.030 hours/ns 45.624 steps/s 2023-02-12 00:30:00,913 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020355 Performance: 792.810 ns/day 0.030 hours/ns 45.880 steps/s 2023-02-12 00:30:02,940 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020300 Performance: 797.099 ns/day 0.030 hours/ns 46.128 steps/s 2023-02-12 00:30:05,002 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.021907 Performance: 799.894 ns/day 0.030 hours/ns 46.290 steps/s 2023-02-12 00:30:07,032 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020267 Performance: 803.128 ns/day 0.030 hours/ns 46.477 steps/s 2023-02-12 00:30:07,965 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 193.09 -3747.7 21162 -24910 -24910 0.01783 0.015858 0.00091434 14207 2023-02-12 00:30:10,008 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020185 Performance: 784.355 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 00:30:12,038 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020261 Performance: 787.996 ns/day 0.030 hours/ns 45.602 steps/s 2023-02-12 00:30:14,069 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020525 Performance: 791.234 ns/day 0.030 hours/ns 45.789 steps/s 2023-02-12 00:30:16,136 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020179 Performance: 793.469 ns/day 0.030 hours/ns 45.918 steps/s 2023-02-12 00:30:18,165 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.020248 Performance: 796.192 ns/day 0.030 hours/ns 46.076 steps/s 2023-02-12 00:30:18,843 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 188.33 -4519.2 20641 -25160 -25160 0.025754 0.02903 0.00026668 18533 2023-02-12 00:30:21,042 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020200 Performance: 784.034 ns/day 0.031 hours/ns 45.372 steps/s 2023-02-12 00:30:23,073 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020242 Performance: 786.839 ns/day 0.031 hours/ns 45.535 steps/s 2023-02-12 00:30:25,143 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.020287 Performance: 788.815 ns/day 0.030 hours/ns 45.649 steps/s 2023-02-12 00:30:27,176 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.020426 Performance: 791.181 ns/day 0.030 hours/ns 45.786 steps/s 2023-02-12 00:30:29,227 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020280 Performance: 793.112 ns/day 0.030 hours/ns 45.898 steps/s 2023-02-12 00:30:29,830 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 190.15 -4508.3 20840 -25349 -25349 0.031192 0.034059 -0.00049527 23241 2023-02-12 00:30:32,019 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020349 Performance: 784.626 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 00:30:34,054 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.020381 Performance: 786.837 ns/day 0.031 hours/ns 45.535 steps/s 2023-02-12 00:30:36,129 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.020307 Performance: 788.390 ns/day 0.030 hours/ns 45.624 steps/s 2023-02-12 00:30:38,165 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020331 Performance: 790.330 ns/day 0.030 hours/ns 45.737 steps/s 2023-02-12 00:30:40,218 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.021054 Performance: 791.933 ns/day 0.030 hours/ns 45.829 steps/s 2023-02-12 00:30:40,888 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 191.5 -4159.7 20989 -25148 -25148 0.040669 0.036726 -0.0026668 27785 2023-02-12 00:30:42,932 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020213 Performance: 785.755 ns/day 0.031 hours/ns 45.472 steps/s 2023-02-12 00:30:45,007 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.021908 Performance: 787.153 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 00:30:47,047 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020326 Performance: 788.841 ns/day 0.030 hours/ns 45.651 steps/s 2023-02-12 00:30:49,097 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.024169 Performance: 790.327 ns/day 0.030 hours/ns 45.737 steps/s 2023-02-12 00:30:51,136 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.020435 Performance: 791.850 ns/day 0.030 hours/ns 45.825 steps/s 2023-02-12 00:30:52,343 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 192.48 -3998 21096 -25094 -25094 0.051355 0.044117 -0.0052574 32272 2023-02-12 00:30:54,391 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020408 Performance: 781.192 ns/day 0.031 hours/ns 45.208 steps/s 2023-02-12 00:30:56,453 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020411 Performance: 782.628 ns/day 0.031 hours/ns 45.291 steps/s 2023-02-12 00:30:58,492 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.020376 Performance: 784.207 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 00:31:00,543 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.020302 Performance: 785.592 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 00:31:02,583 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020333 Performance: 787.021 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 00:31:03,354 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 189.36 -4266.1 20754 -25020 -25020 0.05787 0.053641 -0.0090767 36834 2023-02-12 00:31:05,421 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.020356 Performance: 781.449 ns/day 0.031 hours/ns 45.223 steps/s 2023-02-12 00:31:07,455 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020364 Performance: 782.946 ns/day 0.031 hours/ns 45.309 steps/s 2023-02-12 00:31:09,489 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020385 Performance: 784.377 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 00:31:11,524 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020424 Performance: 785.734 ns/day 0.031 hours/ns 45.471 steps/s 2023-02-12 00:31:13,558 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020355 Performance: 787.046 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-12 00:31:14,558 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 192.31 -4106.9 21078 -25184 -25184 0.063489 0.053298 -0.0075814 41329 2023-02-12 00:31:16,605 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020420 Performance: 780.472 ns/day 0.031 hours/ns 45.166 steps/s 2023-02-12 00:31:18,645 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020268 Performance: 781.780 ns/day 0.031 hours/ns 45.242 steps/s 2023-02-12 00:31:20,690 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.020346 Performance: 782.994 ns/day 0.031 hours/ns 45.312 steps/s 2023-02-12 00:31:22,730 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020434 Performance: 784.206 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 00:31:24,780 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.021245 Performance: 785.301 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 00:31:25,569 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 192.41 -4069.6 21089 -25158 -25158 0.066613 0.059584 -0.0045812 45878 2023-02-12 00:31:27,734 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020331 Performance: 780.067 ns/day 0.031 hours/ns 45.143 steps/s 2023-02-12 00:31:29,774 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020347 Performance: 781.250 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-12 00:31:31,814 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020366 Performance: 782.396 ns/day 0.031 hours/ns 45.278 steps/s 2023-02-12 00:31:33,861 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020521 Performance: 783.459 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 00:31:35,933 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020393 Performance: 784.325 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 00:31:36,735 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 191.71 -4182.8 21012 -25195 -25195 0.072918 0.065375 -0.0036573 50392 2023-02-12 00:31:38,809 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020492 Performance: 780.068 ns/day 0.031 hours/ns 45.143 steps/s 2023-02-12 00:31:40,846 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.020419 Performance: 781.170 ns/day 0.031 hours/ns 45.207 steps/s 2023-02-12 00:31:42,882 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020201 Performance: 782.244 ns/day 0.031 hours/ns 45.269 steps/s 2023-02-12 00:31:44,934 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.022094 Performance: 783.187 ns/day 0.031 hours/ns 45.323 steps/s 2023-02-12 00:31:46,983 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.020496 Performance: 784.118 ns/day 0.031 hours/ns 45.377 steps/s 2023-02-12 00:31:47,947 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 188.61 -4573.3 20671 -25245 -25245 0.077833 0.073076 -0.0085719 54909 2023-02-12 00:31:49,970 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020311 Performance: 779.582 ns/day 0.031 hours/ns 45.115 steps/s 2023-02-12 00:31:52,005 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020384 Performance: 780.612 ns/day 0.031 hours/ns 45.174 steps/s 2023-02-12 00:31:54,041 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020294 Performance: 781.607 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-12 00:31:56,099 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.020479 Performance: 782.451 ns/day 0.031 hours/ns 45.281 steps/s 2023-02-12 00:31:58,135 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.020346 Performance: 783.393 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 00:31:58,890 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 189.9 -4344.9 20813 -25158 -25158 0.086148 0.084062 -0.0073242 59511 2023-02-12 00:32:00,918 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.020411 Performance: 780.299 ns/day 0.031 hours/ns 45.156 steps/s 2023-02-12 00:32:02,955 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020414 Performance: 781.235 ns/day 0.031 hours/ns 45.210 steps/s 2023-02-12 00:32:05,015 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.022345 Performance: 782.023 ns/day 0.031 hours/ns 45.256 steps/s 2023-02-12 00:32:07,058 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.020367 Performance: 782.878 ns/day 0.031 hours/ns 45.305 steps/s 2023-02-12 00:32:09,099 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020316 Performance: 783.720 ns/day 0.031 hours/ns 45.354 steps/s 2023-02-12 00:32:09,830 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 188.79 -4313.5 20692 -25005 -25005 0.095586 0.087776 -0.011353 64217 2023-02-12 00:32:11,849 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020297 Performance: 781.004 ns/day 0.031 hours/ns 45.197 steps/s 2023-02-12 00:32:13,886 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020341 Performance: 781.866 ns/day 0.031 hours/ns 45.247 steps/s 2023-02-12 00:32:15,945 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.020516 Performance: 782.597 ns/day 0.031 hours/ns 45.289 steps/s 2023-02-12 00:32:17,983 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020373 Performance: 783.411 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-12 00:32:20,022 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020299 Performance: 784.201 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 00:32:20,647 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 186.11 -4893.2 20398 -25291 -25291 0.099358 0.0913 -0.019134 68698 2023-02-12 00:32:22,840 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020398 Performance: 781.337 ns/day 0.031 hours/ns 45.216 steps/s 2023-02-12 00:32:24,891 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.022109 Performance: 782.073 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-12 00:32:26,945 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.020468 Performance: 782.779 ns/day 0.031 hours/ns 45.300 steps/s 2023-02-12 00:32:28,989 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020379 Performance: 783.515 ns/day 0.031 hours/ns 45.342 steps/s 2023-02-12 00:32:31,033 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.020419 Performance: 784.234 ns/day 0.031 hours/ns 45.384 steps/s 2023-02-12 00:32:31,616 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 190.65 -4441.2 20895 -25336 -25336 0.10553 0.090291 -0.017411 73206 2023-02-12 00:32:33,747 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020256 Performance: 781.996 ns/day 0.031 hours/ns 45.254 steps/s 2023-02-12 00:32:35,813 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.020406 Performance: 782.617 ns/day 0.031 hours/ns 45.290 steps/s 2023-02-12 00:32:37,858 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020563 Performance: 783.314 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-12 00:32:39,904 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020313 Performance: 783.989 ns/day 0.031 hours/ns 45.370 steps/s 2023-02-12 00:32:41,949 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.020468 Performance: 784.655 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-12 00:32:42,662 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 189.83 -4335 20806 -25141 -25141 0.11791 0.098291 -0.020915 77726 2023-02-12 00:32:44,690 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020628 Performance: 782.428 ns/day 0.031 hours/ns 45.279 steps/s 2023-02-12 00:32:46,757 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.020365 Performance: 783.007 ns/day 0.031 hours/ns 45.313 steps/s 2023-02-12 00:32:48,805 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020540 Performance: 783.648 ns/day 0.031 hours/ns 45.350 steps/s 2023-02-12 00:32:50,849 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.020518 Performance: 784.289 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 00:32:52,895 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.020366 Performance: 784.913 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-12 00:32:53,600 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 188.01 -4378.7 20606 -24985 -24985 0.12166 0.1086 -0.022706 82332 2023-02-12 00:32:55,700 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020511 Performance: 782.556 ns/day 0.031 hours/ns 45.287 steps/s 2023-02-12 00:32:57,744 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020339 Performance: 783.190 ns/day 0.031 hours/ns 45.324 steps/s 2023-02-12 00:32:59,792 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020598 Performance: 783.792 ns/day 0.031 hours/ns 45.358 steps/s 2023-02-12 00:33:01,840 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020396 Performance: 784.387 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 00:33:03,889 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020619 Performance: 784.964 ns/day 0.031 hours/ns 45.426 steps/s 2023-02-12 00:33:04,571 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 192.56 -3943.4 21105 -25048 -25048 0.12997 0.1147 -0.025849 86681 2023-02-12 00:33:06,669 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020414 Performance: 782.821 ns/day 0.031 hours/ns 45.302 steps/s 2023-02-12 00:33:08,715 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020500 Performance: 783.411 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-12 00:33:10,767 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020518 Performance: 783.970 ns/day 0.031 hours/ns 45.369 steps/s 2023-02-12 00:33:12,815 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020428 Performance: 784.532 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 00:33:14,869 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.022264 Performance: 785.060 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-12 00:33:15,566 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 187.29 -4586.4 20527 -25114 -25114 0.13685 0.11879 -0.029373 91331 2023-02-12 00:33:17,612 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.020404 Performance: 783.152 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-12 00:33:19,657 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020316 Performance: 783.714 ns/day 0.031 hours/ns 45.354 steps/s 2023-02-12 00:33:21,703 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.020500 Performance: 784.263 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 00:33:23,749 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020511 Performance: 784.802 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-12 00:33:25,822 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020472 Performance: 785.240 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 00:33:26,376 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 191.59 -4070.9 20998 -25069 -25069 0.14662 0.12725 -0.029925 96028 2023-02-12 00:33:28,586 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020523 Performance: 783.347 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-12 00:33:30,635 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020400 Performance: 783.869 ns/day 0.031 hours/ns 45.363 steps/s 2023-02-12 00:33:32,679 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020445 Performance: 784.395 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 00:33:34,721 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020430 Performance: 784.922 ns/day 0.031 hours/ns 45.424 steps/s 2023-02-12 00:33:36,793 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020401 Performance: 785.343 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 00:33:37,473 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 191.87 -4079.6 21029 -25109 -25109 0.15469 0.13637 -0.03585 1.0034e+05 2023-02-12 00:33:39,517 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020447 Performance: 783.663 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-12 00:33:41,563 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020530 Performance: 784.166 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 00:33:43,609 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020414 Performance: 784.663 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 00:33:45,680 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.020393 Performance: 785.073 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-12 00:33:47,725 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.020451 Performance: 785.558 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 00:33:48,287 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 188.35 -4384.3 20643 -25027 -25027 0.16584 0.14447 -0.041459 1.0499e+05 2023-02-12 00:33:50,431 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020498 Performance: 784.003 ns/day 0.031 hours/ns 45.371 steps/s 2023-02-12 00:33:52,476 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.020347 Performance: 784.487 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 00:33:54,539 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020466 Performance: 784.909 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-12 00:33:56,609 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.020562 Performance: 785.303 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 00:33:58,658 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020479 Performance: 785.754 ns/day 0.031 hours/ns 45.472 steps/s 2023-02-12 00:33:59,345 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 189.54 -4171.2 20774 -24945 -24945 0.17167 0.15268 -0.042974 1.0938e+05 2023-02-12 00:34:01,461 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020503 Performance: 783.975 ns/day 0.031 hours/ns 45.369 steps/s 2023-02-12 00:34:03,505 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020519 Performance: 784.442 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 00:34:05,576 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020616 Performance: 784.823 ns/day 0.031 hours/ns 45.418 steps/s 2023-02-12 00:34:07,625 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020389 Performance: 785.263 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 00:34:09,671 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020434 Performance: 785.705 ns/day 0.031 hours/ns 45.469 steps/s 2023-02-12 00:34:10,296 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 189.34 -4300 20751 -25051 -25051 0.17609 0.16062 -0.047584 1.1385e+05 2023-02-12 00:34:12,398 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.020445 Performance: 784.211 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 00:34:14,439 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020334 Performance: 784.666 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 00:34:16,509 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020510 Performance: 785.034 ns/day 0.031 hours/ns 45.430 steps/s 2023-02-12 00:34:18,555 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.020629 Performance: 785.463 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 00:34:20,601 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020503 Performance: 785.887 ns/day 0.031 hours/ns 45.480 steps/s 2023-02-12 00:34:21,268 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 191.42 -4036.5 20980 -25017 -25017 0.18609 0.16831 -0.04746 1.1832e+05 2023-02-12 00:34:23,325 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020317 Performance: 784.457 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 00:34:25,391 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.020285 Performance: 784.826 ns/day 0.031 hours/ns 45.418 steps/s 2023-02-12 00:34:27,437 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.020304 Performance: 785.243 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 00:34:29,483 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.020505 Performance: 785.655 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 00:34:31,526 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.020496 Performance: 786.070 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 00:34:32,113 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 191.17 -4133.4 20953 -25086 -25086 0.19363 0.17776 -0.048955 1.2277e+05 2023-02-12 00:34:34,188 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020363 Performance: 784.854 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-12 00:34:36,258 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020572 Performance: 785.195 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-12 00:34:38,303 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.020372 Performance: 785.598 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 00:34:40,352 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020419 Performance: 785.986 ns/day 0.031 hours/ns 45.485 steps/s 2023-02-12 00:34:42,395 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020550 Performance: 786.382 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 00:34:43,010 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 190.78 -3904.6 20909 -24814 -24814 0.20666 0.18348 -0.049955 1.2728e+05 2023-02-12 00:34:45,091 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.020459 Performance: 785.120 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 00:34:47,137 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020468 Performance: 785.509 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 00:34:49,184 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020391 Performance: 785.890 ns/day 0.031 hours/ns 45.480 steps/s 2023-02-12 00:34:51,228 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.020392 Performance: 786.274 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 00:34:53,272 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020412 Performance: 786.654 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 00:34:53,874 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 190.63 -4073 20893 -24966 -24966 0.21395 0.19883 -0.048107 1.3148e+05 2023-02-12 00:34:55,980 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.020487 Performance: 785.401 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 00:34:58,029 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020245 Performance: 785.770 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 00:35:00,078 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020878 Performance: 786.132 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 00:35:02,123 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020501 Performance: 786.500 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 00:35:04,168 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.020512 Performance: 786.862 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 00:35:05,408 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 188.81 -4557.6 20694 -25252 -25252 0.21883 0.20264 -0.05067 1.3581e+05 2023-02-12 00:35:07,485 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020346 Performance: 784.212 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 00:35:09,529 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.020424 Performance: 784.586 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 00:35:11,575 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.020268 Performance: 784.951 ns/day 0.031 hours/ns 45.425 steps/s 2023-02-12 00:35:13,615 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020348 Performance: 785.323 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 00:35:15,677 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020396 Performance: 785.642 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-12 00:35:16,367 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 190.74 -3977.8 20905 -24883 -24883 0.22561 0.21034 -0.053108 1.4013e+05 2023-02-12 00:35:18,397 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.020363 Performance: 784.452 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 00:35:20,442 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020396 Performance: 784.811 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-12 00:35:22,486 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020464 Performance: 785.166 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 00:35:24,531 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.020462 Performance: 785.516 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 00:35:26,596 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.020436 Performance: 785.817 ns/day 0.031 hours/ns 45.476 steps/s 2023-02-12 00:35:27,281 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 189.42 -4370.4 20761 -25132 -25132 0.22977 0.21575 -0.05787 1.4468e+05 2023-02-12 00:35:29,336 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020259 Performance: 784.618 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 00:35:31,379 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020394 Performance: 784.968 ns/day 0.031 hours/ns 45.426 steps/s 2023-02-12 00:35:33,420 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.020427 Performance: 785.320 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 00:35:35,492 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020432 Performance: 785.600 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 00:35:37,535 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020380 Performance: 785.938 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-12 00:35:38,241 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 191.45 -4113.5 20983 -25097 -25097 0.24062 0.22208 -0.061394 1.4954e+05 2023-02-12 00:35:40,281 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020362 Performance: 784.761 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-12 00:35:42,322 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.020445 Performance: 785.105 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-12 00:35:44,380 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.020157 Performance: 785.409 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 00:35:46,442 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020379 Performance: 785.702 ns/day 0.031 hours/ns 45.469 steps/s 2023-02-12 00:35:48,484 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.020518 Performance: 786.032 ns/day 0.031 hours/ns 45.488 steps/s 2023-02-12 00:35:49,166 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 187.99 -4586.5 20604 -25190 -25190 0.25157 0.23203 -0.060441 1.5402e+05 2023-02-12 00:35:51,187 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.020449 Performance: 784.978 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-12 00:35:53,229 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020491 Performance: 785.308 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 00:35:55,297 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.020355 Performance: 785.581 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 00:35:57,343 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.020490 Performance: 785.897 ns/day 0.031 hours/ns 45.480 steps/s 2023-02-12 00:35:59,390 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.020510 Performance: 786.207 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 00:36:00,048 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 190.95 -4375.2 20929 -25304 -25304 0.2512 0.23664 -0.063356 1.5873e+05 2023-02-12 00:36:02,080 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020463 Performance: 785.209 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-12 00:36:04,126 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020445 Performance: 785.521 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 00:36:06,197 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020664 Performance: 785.778 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 00:36:08,244 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.020329 Performance: 786.081 ns/day 0.031 hours/ns 45.491 steps/s 2023-02-12 00:36:10,292 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.020434 Performance: 786.382 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 00:36:10,957 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 186.92 -4647.5 20487 -25134 -25134 0.25982 0.23935 -0.064623 1.6321e+05 2023-02-12 00:36:12,996 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.020276 Performance: 785.380 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 00:36:15,064 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.020629 Performance: 785.640 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-12 00:36:17,107 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020458 Performance: 785.945 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-12 00:36:19,150 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.020434 Performance: 786.248 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 00:36:21,194 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020297 Performance: 786.546 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 00:36:21,775 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 191.3 -4077.3 20967 -25044 -25044 0.26241 0.24177 -0.066042 1.6757e+05 2023-02-12 00:36:23,890 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.020246 Performance: 785.587 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 00:36:25,957 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.020287 Performance: 785.839 ns/day 0.031 hours/ns 45.477 steps/s 2023-02-12 00:36:28,002 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.020466 Performance: 786.131 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 00:36:30,048 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.020315 Performance: 786.421 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 00:36:32,089 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.020444 Performance: 786.714 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 00:36:32,936 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 190.15 -4351.2 20841 -25192 -25192 0.26106 0.2498 -0.061565 1.721e+05 2023-02-12 00:36:34,988 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.021979 Performance: 785.400 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 00:36:37,033 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.020399 Performance: 785.688 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 00:36:39,071 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.020243 Performance: 785.987 ns/day 0.031 hours/ns 45.485 steps/s 2023-02-12 00:36:41,110 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020507 Performance: 786.281 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 00:36:43,149 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.020390 Performance: 786.571 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 00:36:43,829 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 195.19 -3695.5 21394 -25089 -25089 0.27384 0.25396 -0.067299 1.7685e+05 2023-02-12 00:36:45,909 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.020320 Performance: 785.545 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 00:36:47,945 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.020317 Performance: 785.842 ns/day 0.031 hours/ns 45.477 steps/s 2023-02-12 00:36:49,981 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.020248 Performance: 786.135 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 00:36:52,016 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.020435 Performance: 786.429 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 00:36:54,053 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.020433 Performance: 786.716 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 00:36:54,724 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 187.85 -4590 20589 -25179 -25179 0.27883 0.25906 -0.069718 1.815e+05 2023-02-12 00:36:56,806 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.020329 Performance: 785.725 ns/day 0.031 hours/ns 45.470 steps/s 2023-02-12 00:36:58,846 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.020253 Performance: 786.007 ns/day 0.031 hours/ns 45.486 steps/s 2023-02-12 00:37:00,888 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.020315 Performance: 786.283 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 00:37:02,926 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.020448 Performance: 786.563 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 00:37:04,982 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.022182 Performance: 786.810 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 00:37:05,666 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 189.25 -4738.2 20742 -25481 -25481 0.28482 0.26508 -0.069299 1.8585e+05 2023-02-12 00:37:07,727 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.020409 Performance: 785.855 ns/day 0.031 hours/ns 45.478 steps/s 2023-02-12 00:37:09,765 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.020464 Performance: 786.133 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 00:37:11,802 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.020528 Performance: 786.411 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 00:37:13,840 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.020366 Performance: 786.684 ns/day 0.031 hours/ns 45.526 steps/s 2023-02-12 00:37:15,904 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.020395 Performance: 786.911 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-12 00:37:16,333 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 191.34 -3915.7 20971 -24887 -24887 0.28562 0.27355 -0.06968 1.9053e+05 2023-02-12 00:37:18,582 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.020417 Performance: 786.092 ns/day 0.031 hours/ns 45.491 steps/s 2023-02-12 00:37:20,623 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.020349 Performance: 786.357 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 00:37:22,663 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.020305 Performance: 786.622 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 00:37:24,703 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.020401 Performance: 786.884 ns/day 0.031 hours/ns 45.537 steps/s 2023-02-12 00:37:26,764 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.020520 Performance: 787.110 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 00:37:27,453 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 187.57 -4808.7 20558 -25366 -25366 0.29514 0.28131 -0.07288 1.9493e+05 2023-02-12 00:37:29,499 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.020240 Performance: 786.214 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 00:37:31,537 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.020251 Performance: 786.479 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 00:37:33,578 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.020367 Performance: 786.735 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 00:37:35,646 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.020386 Performance: 786.946 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 00:37:37,686 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.020463 Performance: 787.199 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 00:37:38,240 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 189.29 -4229.7 20746 -24976 -24976 0.29914 0.28466 -0.071166 1.9964e+05 2023-02-12 00:37:40,423 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.020373 Performance: 786.320 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 00:37:42,460 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.020397 Performance: 786.580 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 00:37:44,500 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.020430 Performance: 786.832 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-12 00:37:46,562 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.020340 Performance: 787.045 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-12 00:37:48,602 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.020352 Performance: 787.293 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 00:37:49,076 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 189.36 -4504 20754 -25258 -25258 0.30402 0.28741 -0.076195 2.0407e+05 2023-02-12 00:37:51,348 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020425 Performance: 786.421 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 00:37:53,386 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.020338 Performance: 786.672 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 00:37:55,465 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.020282 Performance: 786.856 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 00:37:57,506 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.020384 Performance: 787.099 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 00:37:59,547 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020486 Performance: 787.339 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-12 00:38:00,248 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 191.25 -4219.9 20961 -25181 -25181 0.31329 0.2951 -0.075242 2.0849e+05 2023-02-12 00:38:02,268 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.020408 Performance: 786.524 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 00:38:04,305 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020326 Performance: 786.770 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 00:38:06,368 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020375 Performance: 786.975 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 00:38:08,408 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020487 Performance: 787.214 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 00:38:10,447 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020311 Performance: 787.452 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 00:38:11,022 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 188.99 -4612.3 20714 -25326 -25326 0.32128 0.30762 -0.076271 2.1297e+05 2023-02-12 00:38:13,150 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.020344 Performance: 786.680 ns/day 0.031 hours/ns 45.525 steps/s 2023-02-12 00:38:15,216 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020393 Performance: 786.878 ns/day 0.031 hours/ns 45.537 steps/s 2023-02-12 00:38:17,258 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.020332 Performance: 787.109 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 00:38:19,294 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020367 Performance: 787.348 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-12 00:38:21,329 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020482 Performance: 787.587 ns/day 0.030 hours/ns 45.578 steps/s 2023-02-12 00:38:21,925 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 191.05 -4260.7 20939 -25200 -25200 0.32542 0.31598 -0.080185 2.174e+05 2023-02-12 00:38:24,041 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020465 Performance: 786.816 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 00:38:26,121 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020392 Performance: 786.988 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 00:38:28,176 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.020498 Performance: 787.196 ns/day 0.030 hours/ns 45.555 steps/s 2023-02-12 00:38:30,216 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020353 Performance: 787.423 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 00:38:32,257 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020427 Performance: 787.649 ns/day 0.030 hours/ns 45.582 steps/s 2023-02-12 00:38:33,177 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 190.3 -4329.7 20857 -25187 -25187 0.33526 0.31929 -0.0797 2.2189e+05 2023-02-12 00:38:35,225 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020427 Performance: 786.521 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-12 00:38:37,268 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.020401 Performance: 786.743 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 00:38:39,311 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020368 Performance: 786.965 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 00:38:41,352 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020410 Performance: 787.189 ns/day 0.030 hours/ns 45.555 steps/s 2023-02-12 00:38:43,394 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.020560 Performance: 787.408 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 00:38:44,620 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 192.29 -3906.3 21075 -24981 -24981 0.33983 0.32895 -0.080919 2.2644e+05 2023-02-12 00:38:46,718 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020350 Performance: 785.796 ns/day 0.031 hours/ns 45.474 steps/s 2023-02-12 00:38:48,760 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.020374 Performance: 786.019 ns/day 0.031 hours/ns 45.487 steps/s 2023-02-12 00:38:50,802 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020522 Performance: 786.240 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 00:38:52,845 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020472 Performance: 786.459 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 00:38:54,898 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.022160 Performance: 786.661 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 00:39:00,748 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 5100 192.03 -4187.8 21047 -25235 -25235 0.34642 0.3373 -0.083624 2.3093e+05 2023-02-12 00:39:02,875 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.020399 Performance: 778.657 ns/day 0.031 hours/ns 45.061 steps/s 2023-02-12 00:39:04,931 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.022131 Performance: 778.880 ns/day 0.031 hours/ns 45.074 steps/s 2023-02-12 00:39:06,984 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020420 Performance: 779.105 ns/day 0.031 hours/ns 45.087 steps/s 2023-02-12 00:39:09,028 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.020780 Performance: 779.342 ns/day 0.031 hours/ns 45.101 steps/s 2023-02-12 00:39:11,069 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020305 Performance: 779.581 ns/day 0.031 hours/ns 45.115 steps/s 2023-02-12 00:39:11,628 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 191.58 -4100.4 20998 -25098 -25098 0.35274 0.34525 -0.085719 2.3539e+05 2023-02-12 00:39:13,857 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020542 Performance: 778.811 ns/day 0.031 hours/ns 45.070 steps/s 2023-02-12 00:39:15,925 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.020304 Performance: 779.013 ns/day 0.031 hours/ns 45.082 steps/s 2023-02-12 00:39:17,969 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020517 Performance: 779.245 ns/day 0.031 hours/ns 45.095 steps/s 2023-02-12 00:39:20,018 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020513 Performance: 779.470 ns/day 0.031 hours/ns 45.108 steps/s 2023-02-12 00:39:22,062 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.020444 Performance: 779.700 ns/day 0.031 hours/ns 45.122 steps/s 2023-02-12 00:39:22,729 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 186.32 -4718.2 20420 -25139 -25139 0.36304 0.34093 -0.085814 2.3993e+05 2023-02-12 00:39:24,753 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.020429 Performance: 779.071 ns/day 0.031 hours/ns 45.085 steps/s 2023-02-12 00:39:26,816 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020302 Performance: 779.276 ns/day 0.031 hours/ns 45.097 steps/s 2023-02-12 00:39:28,857 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.020538 Performance: 779.508 ns/day 0.031 hours/ns 45.110 steps/s 2023-02-12 00:39:30,899 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.020313 Performance: 779.735 ns/day 0.031 hours/ns 45.124 steps/s 2023-02-12 00:39:32,954 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.020409 Performance: 779.946 ns/day 0.031 hours/ns 45.136 steps/s 2023-02-12 00:39:33,562 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 193.26 -3913.7 21181 -25095 -25095 0.3625 0.35217 -0.091453 2.4461e+05 2023-02-12 00:39:35,669 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.020339 Performance: 779.298 ns/day 0.031 hours/ns 45.098 steps/s 2023-02-12 00:39:37,711 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020455 Performance: 779.524 ns/day 0.031 hours/ns 45.111 steps/s 2023-02-12 00:39:39,777 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020365 Performance: 779.719 ns/day 0.031 hours/ns 45.123 steps/s 2023-02-12 00:39:41,826 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020387 Performance: 779.933 ns/day 0.031 hours/ns 45.135 steps/s 2023-02-12 00:39:44,000 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.020476 Performance: 779.986 ns/day 0.031 hours/ns 45.138 steps/s 2023-02-12 00:39:44,532 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 188.54 -4277.7 20664 -24942 -24942 0.37254 0.36319 -0.088653 2.4904e+05 2023-02-12 00:39:46,725 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.020301 Performance: 779.337 ns/day 0.031 hours/ns 45.101 steps/s 2023-02-12 00:39:48,768 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.020438 Performance: 779.558 ns/day 0.031 hours/ns 45.113 steps/s 2023-02-12 00:39:50,836 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020461 Performance: 779.746 ns/day 0.031 hours/ns 45.124 steps/s 2023-02-12 00:39:52,883 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020415 Performance: 779.959 ns/day 0.031 hours/ns 45.137 steps/s 2023-02-12 00:39:54,942 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.022126 Performance: 780.156 ns/day 0.031 hours/ns 45.148 steps/s 2023-02-12 00:39:55,591 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 189.73 -4503.3 20795 -25298 -25298 0.37921 0.37057 -0.086757 2.5347e+05 2023-02-12 00:39:57,642 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.020424 Performance: 779.549 ns/day 0.031 hours/ns 45.113 steps/s 2023-02-12 00:39:59,685 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020412 Performance: 779.766 ns/day 0.031 hours/ns 45.125 steps/s 2023-02-12 00:40:01,747 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020408 Performance: 779.958 ns/day 0.031 hours/ns 45.136 steps/s 2023-02-12 00:40:03,789 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.020496 Performance: 780.172 ns/day 0.031 hours/ns 45.149 steps/s 2023-02-12 00:40:05,853 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020433 Performance: 780.359 ns/day 0.031 hours/ns 45.160 steps/s 2023-02-12 00:40:06,286 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 188.35 -4682.1 20643 -25325 -25325 0.3881 0.37509 -0.083205 2.5803e+05 2023-02-12 00:40:08,561 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.020476 Performance: 779.751 ns/day 0.031 hours/ns 45.124 steps/s 2023-02-12 00:40:10,605 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020385 Performance: 779.962 ns/day 0.031 hours/ns 45.137 steps/s 2023-02-12 00:40:12,741 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.020445 Performance: 780.059 ns/day 0.031 hours/ns 45.142 steps/s 2023-02-12 00:40:14,791 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.026663 Performance: 780.260 ns/day 0.031 hours/ns 45.154 steps/s 2023-02-12 00:40:16,854 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020438 Performance: 780.445 ns/day 0.031 hours/ns 45.165 steps/s 2023-02-12 00:40:17,524 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 189.76 -4142.2 20798 -24941 -24941 0.39473 0.38113 -0.090538 2.6253e+05 2023-02-12 00:40:19,556 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.020415 Performance: 779.854 ns/day 0.031 hours/ns 45.130 steps/s 2023-02-12 00:40:21,600 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.020462 Performance: 780.062 ns/day 0.031 hours/ns 45.142 steps/s 2023-02-12 00:40:23,662 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.020455 Performance: 780.246 ns/day 0.031 hours/ns 45.153 steps/s 2023-02-12 00:40:25,732 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020511 Performance: 780.419 ns/day 0.031 hours/ns 45.163 steps/s 2023-02-12 00:40:27,788 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020527 Performance: 780.608 ns/day 0.031 hours/ns 45.174 steps/s 2023-02-12 00:40:28,371 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 189.59 -4204.3 20780 -24984 -24984 0.40391 0.38734 -0.096291 2.6719e+05 2023-02-12 00:40:30,514 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.020477 Performance: 779.998 ns/day 0.031 hours/ns 45.139 steps/s 2023-02-12 00:40:32,568 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020413 Performance: 780.190 ns/day 0.031 hours/ns 45.150 steps/s 2023-02-12 00:40:34,622 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020376 Performance: 780.380 ns/day 0.031 hours/ns 45.161 steps/s 2023-02-12 00:40:36,686 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020484 Performance: 780.557 ns/day 0.031 hours/ns 45.171 steps/s 2023-02-12 00:40:38,732 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020469 Performance: 780.755 ns/day 0.031 hours/ns 45.183 steps/s 2023-02-12 00:40:39,230 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 190.01 -4156.5 20826 -24982 -24982 0.40974 0.39433 -0.099225 2.7156e+05 2023-02-12 00:40:41,567 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020393 Performance: 780.026 ns/day 0.031 hours/ns 45.140 steps/s 2023-02-12 00:40:43,613 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.020311 Performance: 780.224 ns/day 0.031 hours/ns 45.152 steps/s 2023-02-12 00:40:45,676 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.020598 Performance: 780.400 ns/day 0.031 hours/ns 45.162 steps/s 2023-02-12 00:40:47,720 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.020356 Performance: 780.597 ns/day 0.031 hours/ns 45.173 steps/s 2023-02-12 00:40:49,764 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020531 Performance: 780.794 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-12 00:40:50,428 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 188.18 -4351.9 20625 -24977 -24977 0.41572 0.40033 -0.10062 2.7623e+05 2023-02-12 00:40:52,555 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.020466 Performance: 780.128 ns/day 0.031 hours/ns 45.146 steps/s 2023-02-12 00:40:54,596 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020382 Performance: 780.328 ns/day 0.031 hours/ns 45.158 steps/s 2023-02-12 00:40:56,658 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020412 Performance: 780.502 ns/day 0.031 hours/ns 45.168 steps/s 2023-02-12 00:40:58,699 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020409 Performance: 780.700 ns/day 0.031 hours/ns 45.179 steps/s 2023-02-12 00:41:00,760 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.020525 Performance: 780.873 ns/day 0.031 hours/ns 45.189 steps/s 2023-02-12 00:41:01,548 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 190.39 -4422.7 20867 -25290 -25290 0.42191 0.41122 -0.1053 2.8061e+05 2023-02-12 00:41:04,379 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.020493 Performance: 779.300 ns/day 0.031 hours/ns 45.098 steps/s 2023-02-12 00:41:06,460 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020331 Performance: 779.435 ns/day 0.031 hours/ns 45.106 steps/s 2023-02-12 00:41:08,501 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020384 Performance: 779.632 ns/day 0.031 hours/ns 45.118 steps/s 2023-02-12 00:41:10,549 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.020524 Performance: 779.821 ns/day 0.031 hours/ns 45.129 steps/s 2023-02-12 00:41:12,839 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020448 Performance: 779.738 ns/day 0.031 hours/ns 45.124 steps/s 2023-02-12 00:41:13,347 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 188.72 -4539.5 20684 -25223 -25223 0.43065 0.41629 -0.10964 2.8533e+05 2023-02-12 00:41:15,682 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020429 Performance: 779.041 ns/day 0.031 hours/ns 45.083 steps/s 2023-02-12 00:41:17,722 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020397 Performance: 779.238 ns/day 0.031 hours/ns 45.095 steps/s 2023-02-12 00:41:19,765 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020375 Performance: 779.431 ns/day 0.031 hours/ns 45.106 steps/s 2023-02-12 00:41:21,809 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020399 Performance: 779.621 ns/day 0.031 hours/ns 45.117 steps/s 2023-02-12 00:41:23,851 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020228 Performance: 779.814 ns/day 0.031 hours/ns 45.128 steps/s 2023-02-12 00:41:24,412 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 189.18 -4238.8 20735 -24974 -24974 0.44006 0.42673 -0.11303 2.8968e+05 2023-02-12 00:41:26,605 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.020528 Performance: 779.224 ns/day 0.031 hours/ns 45.094 steps/s 2023-02-12 00:41:28,647 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020357 Performance: 779.416 ns/day 0.031 hours/ns 45.105 steps/s 2023-02-12 00:41:30,692 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020447 Performance: 779.604 ns/day 0.031 hours/ns 45.116 steps/s 2023-02-12 00:41:32,737 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020381 Performance: 779.790 ns/day 0.031 hours/ns 45.127 steps/s 2023-02-12 00:41:34,781 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.021276 Performance: 779.976 ns/day 0.031 hours/ns 45.137 steps/s 2023-02-12 00:41:35,374 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 189.57 -4526.3 20777 -25303 -25303 0.44757 0.43213 -0.12025 2.9418e+05 2023-02-12 00:41:37,656 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.020627 Performance: 779.264 ns/day 0.031 hours/ns 45.096 steps/s 2023-02-12 00:41:39,700 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020469 Performance: 779.451 ns/day 0.031 hours/ns 45.107 steps/s 2023-02-12 00:41:41,742 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020418 Performance: 779.638 ns/day 0.031 hours/ns 45.118 steps/s 2023-02-12 00:41:43,785 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.020418 Performance: 779.824 ns/day 0.031 hours/ns 45.129 steps/s 2023-02-12 00:41:45,845 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020511 Performance: 779.989 ns/day 0.031 hours/ns 45.138 steps/s 2023-02-12 00:41:46,543 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 187.49 -4626.3 20549 -25175 -25175 0.45599 0.44155 -0.12107 2.986e+05 2023-02-12 00:41:48,613 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020404 Performance: 779.402 ns/day 0.031 hours/ns 45.104 steps/s 2023-02-12 00:41:50,656 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020459 Performance: 779.587 ns/day 0.031 hours/ns 45.115 steps/s 2023-02-12 00:41:52,695 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020183 Performance: 779.774 ns/day 0.031 hours/ns 45.126 steps/s 2023-02-12 00:41:54,737 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.020406 Performance: 779.958 ns/day 0.031 hours/ns 45.136 steps/s 2023-02-12 00:41:56,795 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020425 Performance: 780.123 ns/day 0.031 hours/ns 45.146 steps/s 2023-02-12 00:41:57,529 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 189.5 -4415.8 20770 -25186 -25186 0.46471 0.44277 -0.12387 3.0315e+05 2023-02-12 00:41:59,568 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020462 Performance: 779.540 ns/day 0.031 hours/ns 45.112 steps/s 2023-02-12 00:42:01,610 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020528 Performance: 779.722 ns/day 0.031 hours/ns 45.123 steps/s 2023-02-12 00:42:03,651 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.020332 Performance: 779.904 ns/day 0.031 hours/ns 45.133 steps/s 2023-02-12 00:42:05,713 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020328 Performance: 780.063 ns/day 0.031 hours/ns 45.143 steps/s 2023-02-12 00:42:07,755 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020422 Performance: 780.243 ns/day 0.031 hours/ns 45.153 steps/s 2023-02-12 00:42:08,489 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 186.58 -4629.3 20449 -25078 -25078 0.46987 0.4462 -0.12725 3.0751e+05 2023-02-12 00:42:10,573 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020318 Performance: 779.620 ns/day 0.031 hours/ns 45.117 steps/s 2023-02-12 00:42:12,617 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020421 Performance: 779.798 ns/day 0.031 hours/ns 45.127 steps/s 2023-02-12 00:42:14,662 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.020555 Performance: 779.973 ns/day 0.031 hours/ns 45.137 steps/s 2023-02-12 00:42:16,726 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020361 Performance: 780.128 ns/day 0.031 hours/ns 45.146 steps/s 2023-02-12 00:42:18,768 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.020573 Performance: 780.304 ns/day 0.031 hours/ns 45.157 steps/s 2023-02-12 00:42:19,191 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 191.89 -3988.2 21031 -25019 -25019 0.47696 0.45401 -0.12576 3.1197e+05 2023-02-12 00:42:21,444 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020417 Performance: 779.835 ns/day 0.031 hours/ns 45.129 steps/s 2023-02-12 00:42:23,483 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.020439 Performance: 780.014 ns/day 0.031 hours/ns 45.140 steps/s 2023-02-12 00:42:25,545 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.020509 Performance: 780.170 ns/day 0.031 hours/ns 45.149 steps/s 2023-02-12 00:42:27,587 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.020476 Performance: 780.344 ns/day 0.031 hours/ns 45.159 steps/s 2023-02-12 00:42:29,629 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.020405 Performance: 780.518 ns/day 0.031 hours/ns 45.169 steps/s 2023-02-12 00:42:30,289 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 189.78 -4392.3 20800 -25192 -25192 0.48371 0.46014 -0.13056 3.1633e+05 2023-02-12 00:42:32,314 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.020355 Performance: 780.045 ns/day 0.031 hours/ns 45.141 steps/s 2023-02-12 00:42:34,353 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.020344 Performance: 780.221 ns/day 0.031 hours/ns 45.152 steps/s 2023-02-12 00:42:36,412 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.020512 Performance: 780.376 ns/day 0.031 hours/ns 45.161 steps/s 2023-02-12 00:42:38,451 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.020249 Performance: 780.551 ns/day 0.031 hours/ns 45.171 steps/s 2023-02-12 00:42:40,493 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020366 Performance: 780.722 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-12 00:42:41,139 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 192.41 -4072.2 21088 -25160 -25160 0.48741 0.46451 -0.13277 3.2091e+05 2023-02-12 00:42:43,178 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020507 Performance: 780.254 ns/day 0.031 hours/ns 45.154 steps/s 2023-02-12 00:42:45,238 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.020429 Performance: 780.407 ns/day 0.031 hours/ns 45.162 steps/s 2023-02-12 00:42:47,280 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.020465 Performance: 780.577 ns/day 0.031 hours/ns 45.172 steps/s 2023-02-12 00:42:49,321 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.020468 Performance: 780.747 ns/day 0.031 hours/ns 45.182 steps/s 2023-02-12 00:42:51,363 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020314 Performance: 780.915 ns/day 0.031 hours/ns 45.192 steps/s 2023-02-12 00:42:51,803 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 188.9 -4367.7 20704 -25071 -25071 0.48448 0.47546 -0.13509 3.2529e+05 2023-02-12 00:42:54,085 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.020426 Performance: 780.417 ns/day 0.031 hours/ns 45.163 steps/s 2023-02-12 00:42:56,149 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020385 Performance: 780.563 ns/day 0.031 hours/ns 45.171 steps/s 2023-02-12 00:42:58,196 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020469 Performance: 780.726 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-12 00:43:00,241 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020498 Performance: 780.889 ns/day 0.031 hours/ns 45.190 steps/s 2023-02-12 00:43:02,288 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020707 Performance: 781.049 ns/day 0.031 hours/ns 45.200 steps/s 2023-02-12 00:43:02,971 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 188.99 -4556.3 20714 -25270 -25270 0.49104 0.48414 -0.13637 3.2988e+05 2023-02-12 00:43:05,018 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.022135 Performance: 780.550 ns/day 0.031 hours/ns 45.171 steps/s 2023-02-12 00:43:07,064 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.020556 Performance: 780.711 ns/day 0.031 hours/ns 45.180 steps/s 2023-02-12 00:43:09,114 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.020489 Performance: 780.868 ns/day 0.031 hours/ns 45.189 steps/s 2023-02-12 00:43:11,157 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.020400 Performance: 781.030 ns/day 0.031 hours/ns 45.199 steps/s 2023-02-12 00:43:13,203 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020330 Performance: 781.189 ns/day 0.031 hours/ns 45.208 steps/s 2023-02-12 00:43:13,850 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 193.31 -3704.2 21187 -24891 -24891 0.49645 0.48675 -0.13761 3.3439e+05 2023-02-12 00:43:16,040 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020432 Performance: 780.595 ns/day 0.031 hours/ns 45.173 steps/s 2023-02-12 00:43:18,088 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.020433 Performance: 780.752 ns/day 0.031 hours/ns 45.182 steps/s 2023-02-12 00:43:20,157 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020451 Performance: 780.889 ns/day 0.031 hours/ns 45.190 steps/s 2023-02-12 00:43:22,204 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.020501 Performance: 781.045 ns/day 0.031 hours/ns 45.199 steps/s 2023-02-12 00:43:24,249 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.020518 Performance: 781.203 ns/day 0.031 hours/ns 45.208 steps/s 2023-02-12 00:43:24,975 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 193.08 -3933.3 21162 -25095 -25095 0.50616 0.49508 -0.13452 3.3885e+05 2023-02-12 00:43:27,013 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020374 Performance: 780.684 ns/day 0.031 hours/ns 45.178 steps/s 2023-02-12 00:43:29,057 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020364 Performance: 780.843 ns/day 0.031 hours/ns 45.188 steps/s 2023-02-12 00:43:31,101 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020393 Performance: 781.001 ns/day 0.031 hours/ns 45.197 steps/s 2023-02-12 00:43:33,144 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.020365 Performance: 781.159 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-12 00:43:35,215 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.020409 Performance: 781.290 ns/day 0.031 hours/ns 45.214 steps/s 2023-02-12 00:43:35,882 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 190.85 -4143.5 20918 -25061 -25061 0.5134 0.50272 -0.13563 3.4354e+05 2023-02-12 00:43:38,089 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.020373 Performance: 780.676 ns/day 0.031 hours/ns 45.178 steps/s 2023-02-12 00:43:40,138 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020470 Performance: 780.828 ns/day 0.031 hours/ns 45.187 steps/s 2023-02-12 00:43:42,182 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020394 Performance: 780.984 ns/day 0.031 hours/ns 45.196 steps/s 2023-02-12 00:43:44,227 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.020450 Performance: 781.138 ns/day 0.031 hours/ns 45.205 steps/s 2023-02-12 00:43:46,297 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020544 Performance: 781.269 ns/day 0.031 hours/ns 45.212 steps/s 2023-02-12 00:43:46,739 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 191.17 -4135.8 20953 -25089 -25089 0.51656 0.50962 -0.13922 3.4811e+05 2023-02-12 00:43:49,011 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020297 Performance: 780.809 ns/day 0.031 hours/ns 45.186 steps/s 2023-02-12 00:43:51,055 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020414 Performance: 780.963 ns/day 0.031 hours/ns 45.195 steps/s 2023-02-12 00:43:53,098 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.020441 Performance: 781.117 ns/day 0.031 hours/ns 45.204 steps/s 2023-02-12 00:43:55,166 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.020494 Performance: 781.248 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-12 00:43:57,210 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020572 Performance: 781.401 ns/day 0.031 hours/ns 45.220 steps/s 2023-02-12 00:43:57,913 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 190.36 -4291.9 20864 -25156 -25156 0.52323 0.51348 -0.14447 3.5274e+05 2023-02-12 00:43:59,957 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020508 Performance: 780.917 ns/day 0.031 hours/ns 45.192 steps/s 2023-02-12 00:44:02,002 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020383 Performance: 781.068 ns/day 0.031 hours/ns 45.201 steps/s 2023-02-12 00:44:04,048 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.020531 Performance: 781.217 ns/day 0.031 hours/ns 45.209 steps/s 2023-02-12 00:44:06,112 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020452 Performance: 781.350 ns/day 0.031 hours/ns 45.217 steps/s 2023-02-12 00:44:08,156 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020481 Performance: 781.500 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-12 00:44:08,800 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 190.5 -4141.2 20879 -25020 -25020 0.53333 0.52565 -0.1501 3.5722e+05 2023-02-12 00:44:10,884 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.020462 Performance: 781.039 ns/day 0.031 hours/ns 45.199 steps/s 2023-02-12 00:44:12,927 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020435 Performance: 781.190 ns/day 0.031 hours/ns 45.208 steps/s 2023-02-12 00:44:14,993 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.022263 Performance: 781.319 ns/day 0.031 hours/ns 45.215 steps/s 2023-02-12 00:44:17,041 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020423 Performance: 781.464 ns/day 0.031 hours/ns 45.224 steps/s 2023-02-12 00:44:19,086 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020472 Performance: 781.611 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-12 00:44:19,806 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 191.96 -4202.2 21039 -25242 -25242 0.53759 0.5305 -0.15412 3.6162e+05 2023-02-12 00:44:21,831 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020427 Performance: 781.141 ns/day 0.031 hours/ns 45.205 steps/s 2023-02-12 00:44:23,872 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.020454 Performance: 781.290 ns/day 0.031 hours/ns 45.214 steps/s 2023-02-12 00:44:25,943 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020467 Performance: 781.414 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-12 00:44:27,986 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020472 Performance: 781.561 ns/day 0.031 hours/ns 45.229 steps/s 2023-02-12 00:44:30,032 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020826 Performance: 781.706 ns/day 0.031 hours/ns 45.238 steps/s 2023-02-12 00:44:30,711 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 193.94 -3910.6 21256 -25166 -25166 0.54108 0.53969 -0.15448 3.6608e+05 2023-02-12 00:44:32,743 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020417 Performance: 781.270 ns/day 0.031 hours/ns 45.212 steps/s 2023-02-12 00:44:34,807 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.021911 Performance: 781.398 ns/day 0.031 hours/ns 45.220 steps/s 2023-02-12 00:44:36,869 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.020320 Performance: 781.528 ns/day 0.031 hours/ns 45.227 steps/s 2023-02-12 00:44:38,915 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020600 Performance: 781.670 ns/day 0.031 hours/ns 45.236 steps/s 2023-02-12 00:44:40,978 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020550 Performance: 781.798 ns/day 0.031 hours/ns 45.243 steps/s 2023-02-12 00:44:41,495 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 191.96 -4115.3 21039 -25154 -25154 0.54695 0.54815 -0.15694 3.7051e+05 2023-02-12 00:44:43,694 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020349 Performance: 781.362 ns/day 0.031 hours/ns 45.218 steps/s 2023-02-12 00:44:45,780 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020364 Performance: 781.470 ns/day 0.031 hours/ns 45.224 steps/s 2023-02-12 00:44:47,825 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020505 Performance: 781.613 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-12 00:44:49,874 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.020552 Performance: 781.750 ns/day 0.031 hours/ns 45.240 steps/s 2023-02-12 00:44:51,936 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.020695 Performance: 781.877 ns/day 0.031 hours/ns 45.247 steps/s 2023-02-12 00:44:52,647 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 191.91 -4216 21034 -25250 -25250 0.55346 0.55477 -0.15479 3.7507e+05 2023-02-12 00:44:54,677 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020417 Performance: 781.426 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-12 00:44:56,761 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.020410 Performance: 781.534 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-12 00:44:58,805 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.020454 Performance: 781.675 ns/day 0.031 hours/ns 45.236 steps/s 2023-02-12 00:45:00,850 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.020339 Performance: 781.815 ns/day 0.031 hours/ns 45.244 steps/s 2023-02-12 00:45:02,911 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020614 Performance: 781.940 ns/day 0.031 hours/ns 45.251 steps/s 2023-02-12 00:45:03,333 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 191.2 -4050.1 20956 -25006 -25006 0.55744 0.56357 -0.1551 3.7973e+05 2023-02-12 00:45:05,640 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020502 Performance: 781.504 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-12 00:45:07,691 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020434 Performance: 781.639 ns/day 0.031 hours/ns 45.234 steps/s 2023-02-12 00:45:09,747 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020519 Performance: 781.768 ns/day 0.031 hours/ns 45.241 steps/s 2023-02-12 00:45:11,796 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020472 Performance: 781.903 ns/day 0.031 hours/ns 45.249 steps/s 2023-02-12 00:45:13,863 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.020492 Performance: 782.022 ns/day 0.031 hours/ns 45.256 steps/s 2023-02-12 00:45:14,398 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 190.91 -3957.5 20924 -24882 -24882 0.56218 0.56988 -0.16151 3.8437e+05 2023-02-12 00:45:16,786 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.023587 Performance: 781.430 ns/day 0.031 hours/ns 45.222 steps/s 2023-02-12 00:45:19,042 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020435 Performance: 781.392 ns/day 0.031 hours/ns 45.219 steps/s 2023-02-12 00:45:21,089 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020481 Performance: 781.528 ns/day 0.031 hours/ns 45.227 steps/s 2023-02-12 00:45:23,137 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020329 Performance: 781.663 ns/day 0.031 hours/ns 45.235 steps/s 2023-02-12 00:45:25,204 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020589 Performance: 781.781 ns/day 0.031 hours/ns 45.242 steps/s 2023-02-12 00:45:25,918 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 190.52 -4225.5 20882 -25107 -25107 0.56647 0.57691 -0.16365 3.8859e+05 2023-02-12 00:45:27,962 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.020418 Performance: 781.332 ns/day 0.031 hours/ns 45.216 steps/s 2023-02-12 00:45:30,005 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020415 Performance: 781.470 ns/day 0.031 hours/ns 45.224 steps/s 2023-02-12 00:45:32,049 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020320 Performance: 781.606 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-12 00:45:34,096 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020283 Performance: 781.740 ns/day 0.031 hours/ns 45.240 steps/s 2023-02-12 00:45:36,159 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.020384 Performance: 781.859 ns/day 0.031 hours/ns 45.246 steps/s 2023-02-12 00:45:36,752 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 190.68 -4257.7 20899 -25157 -25157 0.5685 0.58446 -0.1679 3.9299e+05 2023-02-12 00:45:38,833 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020472 Performance: 781.483 ns/day 0.031 hours/ns 45.225 steps/s 2023-02-12 00:45:40,880 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020433 Performance: 781.616 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-12 00:45:42,924 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020391 Performance: 781.750 ns/day 0.031 hours/ns 45.240 steps/s 2023-02-12 00:45:44,990 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.022209 Performance: 781.867 ns/day 0.031 hours/ns 45.247 steps/s 2023-02-12 00:45:47,040 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.020375 Performance: 781.996 ns/day 0.031 hours/ns 45.254 steps/s 2023-02-12 00:45:47,727 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 191.82 -4017.5 21023 -25041 -25041 0.56984 0.5883 -0.16801 3.9745e+05 2023-02-12 00:45:49,756 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020474 Performance: 781.590 ns/day 0.031 hours/ns 45.231 steps/s 2023-02-12 00:45:51,800 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020382 Performance: 781.723 ns/day 0.031 hours/ns 45.239 steps/s 2023-02-12 00:45:53,847 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.020290 Performance: 781.854 ns/day 0.031 hours/ns 45.246 steps/s 2023-02-12 00:45:55,911 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.020497 Performance: 781.970 ns/day 0.031 hours/ns 45.253 steps/s 2023-02-12 00:45:57,954 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.020581 Performance: 782.103 ns/day 0.031 hours/ns 45.261 steps/s 2023-02-12 00:45:58,617 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 190.74 -4183.2 20906 -25089 -25089 0.58007 0.59486 -0.16925 4.0193e+05 2023-02-12 00:46:00,650 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.020348 Performance: 781.717 ns/day 0.031 hours/ns 45.238 steps/s 2023-02-12 00:46:02,714 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020399 Performance: 781.833 ns/day 0.031 hours/ns 45.245 steps/s 2023-02-12 00:46:04,760 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020492 Performance: 781.962 ns/day 0.031 hours/ns 45.252 steps/s 2023-02-12 00:46:06,828 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.020519 Performance: 782.074 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-12 00:46:08,874 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.020445 Performance: 782.203 ns/day 0.031 hours/ns 45.266 steps/s 2023-02-12 00:46:09,561 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 190.76 -4325.2 20908 -25233 -25233 0.5875 0.60563 -0.17157 4.0625e+05 2023-02-12 00:46:12,093 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020357 Performance: 781.411 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-12 00:46:14,130 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.020302 Performance: 781.547 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-12 00:46:16,215 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.020211 Performance: 781.645 ns/day 0.031 hours/ns 45.234 steps/s 2023-02-12 00:46:18,253 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.020467 Performance: 781.780 ns/day 0.031 hours/ns 45.242 steps/s 2023-02-12 00:46:20,303 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.020377 Performance: 781.905 ns/day 0.031 hours/ns 45.249 steps/s 2023-02-12 00:46:21,013 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 190.68 -4195.9 20899 -25095 -25095 0.59314 0.61554 -0.17536 4.1072e+05 2023-02-12 00:46:23,038 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.020442 Performance: 781.498 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-12 00:46:25,114 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.020223 Performance: 781.602 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-12 00:46:27,167 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020571 Performance: 781.724 ns/day 0.031 hours/ns 45.239 steps/s 2023-02-12 00:46:29,211 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020430 Performance: 781.853 ns/day 0.031 hours/ns 45.246 steps/s 2023-02-12 00:46:31,261 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020533 Performance: 781.975 ns/day 0.031 hours/ns 45.253 steps/s 2023-02-12 00:46:31,955 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 192.22 -4005.6 21068 -25073 -25073 0.59944 0.6227 -0.18073 4.1525e+05 2023-02-12 00:46:34,081 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020421 Performance: 781.507 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-12 00:46:36,158 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020460 Performance: 781.610 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-12 00:46:38,212 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020490 Performance: 781.730 ns/day 0.031 hours/ns 45.239 steps/s 2023-02-12 00:46:40,266 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020402 Performance: 781.849 ns/day 0.031 hours/ns 45.246 steps/s 2023-02-12 00:46:42,320 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.020419 Performance: 781.968 ns/day 0.031 hours/ns 45.253 steps/s 2023-02-12 00:46:42,999 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 189.42 -4187.6 20761 -24949 -24949 0.60562 0.62899 -0.17807 4.1988e+05 2023-02-12 00:46:45,071 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020530 Performance: 781.557 ns/day 0.031 hours/ns 45.229 steps/s 2023-02-12 00:46:47,125 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020680 Performance: 781.676 ns/day 0.031 hours/ns 45.236 steps/s 2023-02-12 00:46:49,172 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.020396 Performance: 781.799 ns/day 0.031 hours/ns 45.243 steps/s 2023-02-12 00:46:51,223 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.020442 Performance: 781.919 ns/day 0.031 hours/ns 45.250 steps/s 2023-02-12 00:46:53,278 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.020387 Performance: 782.036 ns/day 0.031 hours/ns 45.257 steps/s 2023-02-12 00:46:53,846 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 191.26 -4160.2 20962 -25123 -25123 0.6128 0.63375 -0.1777 4.2416e+05 2023-02-12 00:46:56,056 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.020375 Performance: 781.610 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-12 00:46:58,110 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020356 Performance: 781.727 ns/day 0.031 hours/ns 45.239 steps/s 2023-02-12 00:47:00,160 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020445 Performance: 781.847 ns/day 0.031 hours/ns 45.246 steps/s 2023-02-12 00:47:02,215 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020523 Performance: 781.963 ns/day 0.031 hours/ns 45.252 steps/s 2023-02-12 00:47:04,260 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020324 Performance: 782.085 ns/day 0.031 hours/ns 45.260 steps/s 2023-02-12 00:47:04,838 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 189.37 -4371.2 20755 -25126 -25126 0.62193 0.63912 -0.17958 4.2862e+05 2023-02-12 00:47:07,155 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.020373 Performance: 781.576 ns/day 0.031 hours/ns 45.230 steps/s 2023-02-12 00:47:09,200 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020500 Performance: 781.699 ns/day 0.031 hours/ns 45.237 steps/s 2023-02-12 00:47:11,246 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020620 Performance: 781.821 ns/day 0.031 hours/ns 45.244 steps/s 2023-02-12 00:47:13,293 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.020398 Performance: 781.942 ns/day 0.031 hours/ns 45.251 steps/s 2023-02-12 00:47:15,356 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020363 Performance: 782.050 ns/day 0.031 hours/ns 45.258 steps/s 2023-02-12 00:47:16,067 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 189.51 -4289 20771 -25060 -25060 0.62948 0.64792 -0.18702 4.3326e+05 2023-02-12 00:47:18,117 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020476 Performance: 781.644 ns/day 0.031 hours/ns 45.234 steps/s 2023-02-12 00:47:20,165 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.020386 Performance: 781.764 ns/day 0.031 hours/ns 45.241 steps/s 2023-02-12 00:47:22,227 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020267 Performance: 781.872 ns/day 0.031 hours/ns 45.247 steps/s 2023-02-12 00:47:24,272 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.020405 Performance: 781.993 ns/day 0.031 hours/ns 45.254 steps/s 2023-02-12 00:47:26,339 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020459 Performance: 782.097 ns/day 0.031 hours/ns 45.260 steps/s 2023-02-12 00:47:26,932 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 191.06 -3830.9 20941 -24772 -24772 0.63171 0.65451 -0.18647 4.3765e+05 2023-02-12 00:47:29,110 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020401 Performance: 781.689 ns/day 0.031 hours/ns 45.237 steps/s 2023-02-12 00:47:31,153 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.020328 Performance: 781.810 ns/day 0.031 hours/ns 45.244 steps/s 2023-02-12 00:47:33,213 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.020356 Performance: 781.919 ns/day 0.031 hours/ns 45.250 steps/s 2023-02-12 00:47:35,297 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020452 Performance: 782.010 ns/day 0.031 hours/ns 45.255 steps/s 2023-02-12 00:47:37,359 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020429 Performance: 782.117 ns/day 0.031 hours/ns 45.261 steps/s 2023-02-12 00:47:37,822 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 186.28 -4691.6 20417 -25108 -25108 0.64579 0.664 -0.18999 4.4206e+05 2023-02-12 00:47:40,167 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020267 Performance: 781.686 ns/day 0.031 hours/ns 45.236 steps/s 2023-02-12 00:47:42,226 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.020441 Performance: 781.795 ns/day 0.031 hours/ns 45.243 steps/s 2023-02-12 00:47:44,269 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.020436 Performance: 781.915 ns/day 0.031 hours/ns 45.250 steps/s 2023-02-12 00:47:46,336 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020507 Performance: 782.017 ns/day 0.031 hours/ns 45.256 steps/s 2023-02-12 00:47:48,399 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.021095 Performance: 782.122 ns/day 0.031 hours/ns 45.262 steps/s 2023-02-12 00:47:49,176 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 190.47 -4415.6 20875 -25291 -25291 0.65727 0.67189 -0.1895 4.4638e+05 2023-02-12 00:47:51,203 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.020350 Performance: 781.697 ns/day 0.031 hours/ns 45.237 steps/s 2023-02-12 00:47:53,265 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.020368 Performance: 781.804 ns/day 0.031 hours/ns 45.243 steps/s 2023-02-12 00:47:55,336 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020558 Performance: 781.902 ns/day 0.031 hours/ns 45.249 steps/s 2023-02-12 00:47:57,400 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020399 Performance: 782.006 ns/day 0.031 hours/ns 45.255 steps/s 2023-02-12 00:47:59,448 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.020384 Performance: 782.120 ns/day 0.031 hours/ns 45.262 steps/s 2023-02-12 00:48:00,088 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 190.44 -4276.4 20872 -25148 -25148 0.66724 0.67914 -0.19087 4.5061e+05 2023-02-12 00:48:02,193 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.020350 Performance: 781.742 ns/day 0.031 hours/ns 45.240 steps/s 2023-02-12 00:48:04,237 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.020298 Performance: 781.859 ns/day 0.031 hours/ns 45.246 steps/s 2023-02-12 00:48:06,305 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020371 Performance: 781.959 ns/day 0.031 hours/ns 45.252 steps/s 2023-02-12 00:48:08,348 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020453 Performance: 782.076 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-12 00:48:10,393 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020557 Performance: 782.192 ns/day 0.031 hours/ns 45.266 steps/s 2023-02-12 00:48:10,985 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 188.05 -4401.5 20610 -25012 -25012 0.67421 0.68789 -0.19499 4.5515e+05 2023-02-12 00:48:13,070 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.020324 Performance: 781.865 ns/day 0.031 hours/ns 45.247 steps/s 2023-02-12 00:48:15,135 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020352 Performance: 781.966 ns/day 0.031 hours/ns 45.253 steps/s 2023-02-12 00:48:17,181 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020393 Performance: 782.080 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-12 00:48:19,225 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.020301 Performance: 782.195 ns/day 0.031 hours/ns 45.266 steps/s 2023-02-12 00:48:21,267 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.020380 Performance: 782.311 ns/day 0.031 hours/ns 45.273 steps/s 2023-02-12 00:48:21,953 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 192.79 -4020.6 21130 -25150 -25150 0.67948 0.69223 -0.19807 4.5953e+05 2023-02-12 00:48:24,033 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.020434 Performance: 781.925 ns/day 0.031 hours/ns 45.250 steps/s 2023-02-12 00:48:26,101 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020475 Performance: 782.023 ns/day 0.031 hours/ns 45.256 steps/s 2023-02-12 00:48:28,149 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.020347 Performance: 782.135 ns/day 0.031 hours/ns 45.262 steps/s 2023-02-12 00:48:30,198 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020426 Performance: 782.245 ns/day 0.031 hours/ns 45.269 steps/s 2023-02-12 00:48:32,247 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020448 Performance: 782.355 ns/day 0.031 hours/ns 45.275 steps/s 2023-02-12 00:48:32,767 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 191.89 -3984.5 21031 -25016 -25016 0.68674 0.69973 -0.19879 4.6373e+05 2023-02-12 00:48:34,972 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.021939 Performance: 782.001 ns/day 0.031 hours/ns 45.255 steps/s 2023-02-12 00:48:37,019 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.020382 Performance: 782.112 ns/day 0.031 hours/ns 45.261 steps/s 2023-02-12 00:48:39,063 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020392 Performance: 782.226 ns/day 0.031 hours/ns 45.268 steps/s 2023-02-12 00:48:41,105 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020405 Performance: 782.339 ns/day 0.031 hours/ns 45.274 steps/s 2023-02-12 00:48:43,145 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.020444 Performance: 782.454 ns/day 0.031 hours/ns 45.281 steps/s 2023-02-12 00:48:43,617 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 189.04 -4496.8 20719 -25216 -25216 0.69409 0.7093 -0.19933 4.6824e+05 2023-02-12 00:48:45,929 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020466 Performance: 782.063 ns/day 0.031 hours/ns 45.258 steps/s 2023-02-12 00:48:47,972 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020323 Performance: 782.176 ns/day 0.031 hours/ns 45.265 steps/s 2023-02-12 00:48:50,016 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020275 Performance: 782.288 ns/day 0.031 hours/ns 45.271 steps/s 2023-02-12 00:48:52,062 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020399 Performance: 782.398 ns/day 0.031 hours/ns 45.278 steps/s 2023-02-12 00:48:54,104 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020425 Performance: 782.511 ns/day 0.031 hours/ns 45.284 steps/s 2023-02-12 00:48:54,797 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 189.62 -4486.2 20783 -25269 -25269 0.698 0.7189 -0.20477 4.7274e+05 2023-02-12 00:48:56,837 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.020549 Performance: 782.157 ns/day 0.031 hours/ns 45.264 steps/s 2023-02-12 00:48:58,880 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020259 Performance: 782.269 ns/day 0.031 hours/ns 45.270 steps/s 2023-02-12 00:49:00,925 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.020393 Performance: 782.379 ns/day 0.031 hours/ns 45.277 steps/s 2023-02-12 00:49:02,967 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.020434 Performance: 782.491 ns/day 0.031 hours/ns 45.283 steps/s 2023-02-12 00:49:05,031 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.021918 Performance: 782.587 ns/day 0.031 hours/ns 45.289 steps/s 2023-02-12 00:49:05,467 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 188.5 -4534.3 20660 -25194 -25194 0.7104 0.72595 -0.19948 4.773e+05 2023-02-12 00:49:07,753 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.020478 Performance: 782.244 ns/day 0.031 hours/ns 45.269 steps/s 2023-02-12 00:49:09,796 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020308 Performance: 782.354 ns/day 0.031 hours/ns 45.275 steps/s 2023-02-12 00:49:11,840 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020390 Performance: 782.464 ns/day 0.031 hours/ns 45.281 steps/s 2023-02-12 00:49:13,884 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020349 Performance: 782.573 ns/day 0.031 hours/ns 45.288 steps/s 2023-02-12 00:49:15,948 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.020366 Performance: 782.669 ns/day 0.031 hours/ns 45.293 steps/s 2023-02-12 00:49:16,624 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 186.73 -4448.8 20466 -24915 -24915 0.718 0.73284 -0.19925 4.8184e+05 2023-02-12 00:49:18,667 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020368 Performance: 782.330 ns/day 0.031 hours/ns 45.274 steps/s 2023-02-12 00:49:20,711 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020409 Performance: 782.440 ns/day 0.031 hours/ns 45.280 steps/s 2023-02-12 00:49:22,754 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020480 Performance: 782.548 ns/day 0.031 hours/ns 45.286 steps/s 2023-02-12 00:49:24,800 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.022103 Performance: 782.655 ns/day 0.031 hours/ns 45.293 steps/s 2023-02-12 00:49:26,861 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.020454 Performance: 782.752 ns/day 0.031 hours/ns 45.298 steps/s 2023-02-12 00:49:27,442 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 190.7 -4426.5 20901 -25328 -25328 0.72263 0.74198 -0.19727 4.8646e+05 2023-02-12 00:49:29,573 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020398 Performance: 782.421 ns/day 0.031 hours/ns 45.279 steps/s 2023-02-12 00:49:31,615 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020410 Performance: 782.530 ns/day 0.031 hours/ns 45.285 steps/s 2023-02-12 00:49:33,792 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020400 Performance: 782.550 ns/day 0.031 hours/ns 45.286 steps/s 2023-02-12 00:49:35,853 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.020456 Performance: 782.646 ns/day 0.031 hours/ns 45.292 steps/s 2023-02-12 00:49:37,894 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.020390 Performance: 782.755 ns/day 0.031 hours/ns 45.298 steps/s 2023-02-12 00:49:38,535 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 187.65 -4507.8 20567 -25075 -25075 0.72646 0.74892 -0.19903 4.911e+05 2023-02-12 00:49:40,673 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020492 Performance: 782.384 ns/day 0.031 hours/ns 45.277 steps/s 2023-02-12 00:49:42,714 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020398 Performance: 782.492 ns/day 0.031 hours/ns 45.283 steps/s 2023-02-12 00:49:44,766 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.020436 Performance: 782.593 ns/day 0.031 hours/ns 45.289 steps/s 2023-02-12 00:49:46,830 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.020434 Performance: 782.687 ns/day 0.031 hours/ns 45.294 steps/s 2023-02-12 00:49:48,872 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020330 Performance: 782.794 ns/day 0.031 hours/ns 45.301 steps/s 2023-02-12 00:49:49,447 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 187.32 -4392.8 20530 -24923 -24923 0.73497 0.75816 -0.20207 4.958e+05 2023-02-12 00:49:51,631 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.020425 Performance: 782.439 ns/day 0.031 hours/ns 45.280 steps/s 2023-02-12 00:49:53,673 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.020450 Performance: 782.545 ns/day 0.031 hours/ns 45.286 steps/s 2023-02-12 00:49:55,736 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020446 Performance: 782.639 ns/day 0.031 hours/ns 45.292 steps/s 2023-02-12 00:49:57,801 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020306 Performance: 782.730 ns/day 0.031 hours/ns 45.297 steps/s 2023-02-12 00:49:59,844 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020378 Performance: 782.835 ns/day 0.031 hours/ns 45.303 steps/s 2023-02-12 00:50:00,518 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 192.12 -4031.5 21057 -25088 -25088 0.74031 0.76374 -0.20359 5.0009e+05 2023-02-12 00:50:02,542 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020494 Performance: 782.522 ns/day 0.031 hours/ns 45.285 steps/s 2023-02-12 00:50:04,588 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020548 Performance: 782.625 ns/day 0.031 hours/ns 45.291 steps/s 2023-02-12 00:50:06,649 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.020495 Performance: 782.719 ns/day 0.031 hours/ns 45.296 steps/s 2023-02-12 00:50:08,692 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020420 Performance: 782.823 ns/day 0.031 hours/ns 45.302 steps/s 2023-02-12 00:50:10,735 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020550 Performance: 782.927 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-12 00:50:11,132 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 188.55 -4400.5 20665 -25066 -25066 0.74989 0.7717 -0.20767 5.0478e+05 2023-02-12 00:50:13,396 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020589 Performance: 782.641 ns/day 0.031 hours/ns 45.292 steps/s 2023-02-12 00:50:15,461 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020548 Performance: 782.731 ns/day 0.031 hours/ns 45.297 steps/s 2023-02-12 00:50:17,504 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020441 Performance: 782.834 ns/day 0.031 hours/ns 45.303 steps/s 2023-02-12 00:50:19,562 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020318 Performance: 782.929 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-12 00:50:21,604 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020452 Performance: 783.032 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-12 00:50:22,262 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 192.03 -4083.1 21047 -25130 -25130 0.75604 0.77886 -0.21544 5.0928e+05 2023-02-12 00:50:24,315 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.020553 Performance: 782.716 ns/day 0.031 hours/ns 45.296 steps/s 2023-02-12 00:50:26,380 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.020378 Performance: 782.805 ns/day 0.031 hours/ns 45.301 steps/s 2023-02-12 00:50:28,424 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020480 Performance: 782.907 ns/day 0.031 hours/ns 45.307 steps/s 2023-02-12 00:50:30,469 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020480 Performance: 783.008 ns/day 0.031 hours/ns 45.313 steps/s 2023-02-12 00:50:32,512 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020427 Performance: 783.111 ns/day 0.031 hours/ns 45.319 steps/s 2023-02-12 00:50:33,201 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 190.66 -4136.1 20896 -25032 -25032 0.76397 0.78831 -0.217 5.1371e+05 2023-02-12 00:50:35,269 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.020387 Performance: 782.769 ns/day 0.031 hours/ns 45.299 steps/s 2023-02-12 00:50:37,312 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020337 Performance: 782.871 ns/day 0.031 hours/ns 45.305 steps/s 2023-02-12 00:50:39,357 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020434 Performance: 782.971 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-12 00:50:41,401 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020356 Performance: 783.072 ns/day 0.031 hours/ns 45.317 steps/s 2023-02-12 00:50:43,447 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.020415 Performance: 783.171 ns/day 0.031 hours/ns 45.322 steps/s 2023-02-12 00:50:44,160 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 188.36 -4432.5 20644 -25077 -25077 0.77307 0.79349 -0.21736 5.1808e+05 2023-02-12 00:50:46,214 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.020441 Performance: 782.826 ns/day 0.031 hours/ns 45.302 steps/s 2023-02-12 00:50:48,255 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020309 Performance: 782.928 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-12 00:50:50,299 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020496 Performance: 783.028 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-12 00:50:52,343 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020441 Performance: 783.128 ns/day 0.031 hours/ns 45.320 steps/s 2023-02-12 00:50:54,386 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020456 Performance: 783.228 ns/day 0.031 hours/ns 45.326 steps/s 2023-02-12 00:50:55,137 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 189.47 -4303.7 20766 -25070 -25070 0.77829 0.79608 -0.21727 5.2256e+05 2023-02-12 00:50:57,164 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.020507 Performance: 782.879 ns/day 0.031 hours/ns 45.305 steps/s 2023-02-12 00:50:59,210 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020269 Performance: 782.977 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-12 00:51:01,253 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.020393 Performance: 783.077 ns/day 0.031 hours/ns 45.317 steps/s 2023-02-12 00:51:03,297 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.020485 Performance: 783.176 ns/day 0.031 hours/ns 45.323 steps/s 2023-02-12 00:51:05,359 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.020340 Performance: 783.263 ns/day 0.031 hours/ns 45.328 steps/s 2023-02-12 00:51:06,079 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 189.45 -4311.6 20764 -25075 -25075 0.78406 0.80309 -0.22013 5.2692e+05 2023-02-12 00:51:08,135 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.020464 Performance: 782.918 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-12 00:51:10,182 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020513 Performance: 783.015 ns/day 0.031 hours/ns 45.313 steps/s 2023-02-12 00:51:12,224 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020395 Performance: 783.115 ns/day 0.031 hours/ns 45.319 steps/s 2023-02-12 00:51:14,266 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020491 Performance: 783.214 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-12 00:51:16,332 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020317 Performance: 783.298 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 00:51:16,968 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 191.11 -3958.4 20945 -24904 -24904 0.79281 0.81098 -0.227 5.3161e+05 2023-02-12 00:51:19,108 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020539 Performance: 782.956 ns/day 0.031 hours/ns 45.310 steps/s 2023-02-12 00:51:21,155 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.020503 Performance: 783.052 ns/day 0.031 hours/ns 45.315 steps/s 2023-02-12 00:51:23,198 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020392 Performance: 783.150 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-12 00:51:25,261 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020464 Performance: 783.235 ns/day 0.031 hours/ns 45.326 steps/s 2023-02-12 00:51:27,307 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020464 Performance: 783.331 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 00:51:27,907 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 190.58 -4333.8 20888 -25222 -25222 0.79646 0.82115 -0.22997 5.3595e+05 2023-02-12 00:51:30,206 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020486 Performance: 782.918 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-12 00:51:32,245 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020365 Performance: 783.018 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-12 00:51:34,287 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020431 Performance: 783.116 ns/day 0.031 hours/ns 45.319 steps/s 2023-02-12 00:51:36,348 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020382 Performance: 783.202 ns/day 0.031 hours/ns 45.324 steps/s 2023-02-12 00:51:38,389 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.020461 Performance: 783.300 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 00:51:39,023 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 189.92 -4212.5 20816 -25028 -25028 0.80305 0.83096 -0.23087 5.4046e+05 2023-02-12 00:51:41,128 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020371 Performance: 782.985 ns/day 0.031 hours/ns 45.312 steps/s 2023-02-12 00:51:43,171 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.020464 Performance: 783.082 ns/day 0.031 hours/ns 45.317 steps/s 2023-02-12 00:51:45,237 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020493 Performance: 783.165 ns/day 0.031 hours/ns 45.322 steps/s 2023-02-12 00:51:47,282 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.020553 Performance: 783.260 ns/day 0.031 hours/ns 45.328 steps/s 2023-02-12 00:51:49,327 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020452 Performance: 783.354 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-12 00:51:49,933 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 190.8 -4171 20912 -25083 -25083 0.80991 0.83437 -0.22925 5.4474e+05 2023-02-12 00:51:52,089 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020522 Performance: 783.029 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-12 00:51:54,132 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020484 Performance: 783.124 ns/day 0.031 hours/ns 45.320 steps/s 2023-02-12 00:51:56,207 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020490 Performance: 783.201 ns/day 0.031 hours/ns 45.324 steps/s 2023-02-12 00:51:58,259 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020454 Performance: 783.291 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-12 00:52:00,310 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.020399 Performance: 783.382 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 00:52:00,933 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 189.88 -4471 20811 -25282 -25282 0.81909 0.83689 -0.23163 5.4914e+05 2023-02-12 00:52:03,056 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.020450 Performance: 783.067 ns/day 0.031 hours/ns 45.316 steps/s 2023-02-12 00:52:05,124 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.020436 Performance: 783.148 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-12 00:52:07,179 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020544 Performance: 783.236 ns/day 0.031 hours/ns 45.326 steps/s 2023-02-12 00:52:09,238 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020475 Performance: 783.321 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-12 00:52:11,287 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.020510 Performance: 783.411 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-12 00:52:11,957 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 187.31 -4531.1 20530 -25061 -25061 0.8355 0.84281 -0.23159 5.5362e+05 2023-02-12 00:52:14,007 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.020483 Performance: 783.115 ns/day 0.031 hours/ns 45.319 steps/s 2023-02-12 00:52:16,078 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020413 Performance: 783.193 ns/day 0.031 hours/ns 45.324 steps/s 2023-02-12 00:52:18,124 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020366 Performance: 783.285 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-12 00:52:20,188 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.020427 Performance: 783.367 ns/day 0.031 hours/ns 45.334 steps/s 2023-02-12 00:52:22,233 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020507 Performance: 783.459 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 00:52:22,863 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 192.68 -3980 21118 -25098 -25098 0.8412 0.84997 -0.23246 5.5807e+05 2023-02-12 00:52:24,972 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.021953 Performance: 783.154 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-12 00:52:27,020 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020513 Performance: 783.244 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-12 00:52:29,064 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020479 Performance: 783.337 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 00:52:31,107 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.020373 Performance: 783.429 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-12 00:52:33,153 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.020482 Performance: 783.520 ns/day 0.031 hours/ns 45.343 steps/s 2023-02-12 00:52:33,902 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 189.32 -4354.4 20750 -25104 -25104 0.84749 0.85887 -0.241 5.6239e+05 2023-02-12 00:52:35,952 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.020316 Performance: 783.183 ns/day 0.031 hours/ns 45.323 steps/s 2023-02-12 00:52:37,997 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.020481 Performance: 783.275 ns/day 0.031 hours/ns 45.328 steps/s 2023-02-12 00:52:40,045 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020640 Performance: 783.365 ns/day 0.031 hours/ns 45.334 steps/s 2023-02-12 00:52:42,090 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020407 Performance: 783.455 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 00:52:44,135 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020501 Performance: 783.546 ns/day 0.031 hours/ns 45.344 steps/s 2023-02-12 00:52:44,817 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 188.07 -4227.1 20613 -24840 -24840 0.85454 0.86782 -0.23952 5.6685e+05 2023-02-12 00:52:46,877 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020520 Performance: 783.244 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-12 00:52:48,920 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.020350 Performance: 783.336 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 00:52:50,969 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.020315 Performance: 783.423 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-12 00:52:53,011 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.020434 Performance: 783.515 ns/day 0.031 hours/ns 45.342 steps/s 2023-02-12 00:52:55,072 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020245 Performance: 783.596 ns/day 0.031 hours/ns 45.347 steps/s 2023-02-12 00:52:55,674 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 186.85 -4831.7 20480 -25311 -25311 0.86504 0.87519 -0.24131 5.7122e+05 2023-02-12 00:52:57,783 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020349 Performance: 783.314 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-12 00:52:59,825 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.020452 Performance: 783.405 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-12 00:53:01,869 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020387 Performance: 783.495 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-12 00:53:03,913 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.020356 Performance: 783.585 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-12 00:53:05,974 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020324 Performance: 783.665 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-12 00:53:06,575 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 192.3 -4233.2 21076 -25309 -25309 0.86752 0.87836 -0.24495 5.756e+05 2023-02-12 00:53:08,715 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020499 Performance: 783.368 ns/day 0.031 hours/ns 45.334 steps/s 2023-02-12 00:53:10,756 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020263 Performance: 783.459 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 00:53:12,796 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020406 Performance: 783.551 ns/day 0.031 hours/ns 45.344 steps/s 2023-02-12 00:53:14,847 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.021977 Performance: 783.636 ns/day 0.031 hours/ns 45.349 steps/s 2023-02-12 00:53:16,902 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020328 Performance: 783.718 ns/day 0.031 hours/ns 45.354 steps/s 2023-02-12 00:53:17,474 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 189.47 -4324.1 20766 -25090 -25090 0.86784 0.88615 -0.24782 5.8013e+05 2023-02-12 00:53:19,598 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.020324 Performance: 783.449 ns/day 0.031 hours/ns 45.338 steps/s 2023-02-12 00:53:21,639 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020478 Performance: 783.539 ns/day 0.031 hours/ns 45.344 steps/s 2023-02-12 00:53:23,680 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020282 Performance: 783.629 ns/day 0.031 hours/ns 45.349 steps/s 2023-02-12 00:53:25,746 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020391 Performance: 783.705 ns/day 0.031 hours/ns 45.353 steps/s 2023-02-12 00:53:27,789 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020450 Performance: 783.794 ns/day 0.031 hours/ns 45.358 steps/s 2023-02-12 00:53:29,093 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 188.51 -4432.8 20660 -25093 -25093 0.87188 0.89498 -0.2463 5.8468e+05 2023-02-12 00:53:31,122 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.020482 Performance: 783.178 ns/day 0.031 hours/ns 45.323 steps/s 2023-02-12 00:53:33,164 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020373 Performance: 783.267 ns/day 0.031 hours/ns 45.328 steps/s 2023-02-12 00:53:35,228 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.020448 Performance: 783.345 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 00:53:37,268 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.020474 Performance: 783.435 ns/day 0.031 hours/ns 45.338 steps/s 2023-02-12 00:53:39,307 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.020355 Performance: 783.525 ns/day 0.031 hours/ns 45.343 steps/s 2023-02-12 00:53:40,018 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 189.32 -4247.2 20750 -24997 -24997 0.87929 0.89769 -0.24847 5.8885e+05 2023-02-12 00:53:42,042 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020464 Performance: 783.239 ns/day 0.031 hours/ns 45.326 steps/s 2023-02-12 00:53:44,085 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020357 Performance: 783.327 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-12 00:53:46,151 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020290 Performance: 783.402 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-12 00:53:48,193 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020332 Performance: 783.490 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-12 00:53:50,236 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020393 Performance: 783.578 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-12 00:53:50,979 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 191.36 -4107.4 20973 -25080 -25080 0.89028 0.90141 -0.25015 5.9346e+05 2023-02-12 00:53:53,101 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020386 Performance: 783.223 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-12 00:53:55,163 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.020329 Performance: 783.301 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 00:53:57,207 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020547 Performance: 783.388 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 00:53:59,254 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.020345 Performance: 783.472 ns/day 0.031 hours/ns 45.340 steps/s 2023-02-12 00:54:01,298 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020505 Performance: 783.559 ns/day 0.031 hours/ns 45.345 steps/s 2023-02-12 00:54:01,956 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 190.26 -4269.1 20852 -25121 -25121 0.89872 0.90982 -0.25126 5.9817e+05 2023-02-12 00:54:04,453 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020447 Performance: 783.052 ns/day 0.031 hours/ns 45.316 steps/s 2023-02-12 00:54:06,522 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.020452 Performance: 783.126 ns/day 0.031 hours/ns 45.320 steps/s 2023-02-12 00:54:08,567 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020421 Performance: 783.212 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-12 00:54:10,616 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.020365 Performance: 783.295 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 00:54:12,660 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020367 Performance: 783.381 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 00:54:13,374 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 191.08 -4077.4 20943 -25020 -25020 0.89661 0.91514 -0.25703 6.0279e+05 2023-02-12 00:54:15,517 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020300 Performance: 783.037 ns/day 0.031 hours/ns 45.315 steps/s 2023-02-12 00:54:17,558 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.020539 Performance: 783.124 ns/day 0.031 hours/ns 45.320 steps/s 2023-02-12 00:54:19,602 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.020481 Performance: 783.210 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-12 00:54:21,644 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.020581 Performance: 783.296 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 00:54:23,687 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.020470 Performance: 783.382 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 00:54:24,230 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 188.87 -4580.2 20701 -25281 -25281 0.90466 0.92609 -0.26211 6.0734e+05 2023-02-12 00:54:26,451 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020262 Performance: 783.089 ns/day 0.031 hours/ns 45.318 steps/s 2023-02-12 00:54:28,495 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020486 Performance: 783.174 ns/day 0.031 hours/ns 45.323 steps/s 2023-02-12 00:54:30,558 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020670 Performance: 783.249 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-12 00:54:32,599 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020479 Performance: 783.336 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 00:54:34,644 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.020442 Performance: 783.420 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-12 00:54:35,199 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 190.96 -4374.1 20929 -25303 -25303 0.91605 0.93154 -0.26013 6.1177e+05 2023-02-12 00:54:37,477 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020333 Performance: 783.093 ns/day 0.031 hours/ns 45.318 steps/s 2023-02-12 00:54:39,521 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.020360 Performance: 783.178 ns/day 0.031 hours/ns 45.323 steps/s 2023-02-12 00:54:41,584 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.020310 Performance: 783.252 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-12 00:54:43,626 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.020419 Performance: 783.337 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 00:54:45,703 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.020287 Performance: 783.404 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-12 00:54:46,371 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 183.96 -5113.2 20162 -25276 -25276 0.92462 0.94022 -0.26795 6.1634e+05 2023-02-12 00:54:48,392 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020285 Performance: 783.154 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-12 00:54:50,432 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020530 Performance: 783.240 ns/day 0.031 hours/ns 45.326 steps/s 2023-02-12 00:54:52,473 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.020422 Performance: 783.325 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-12 00:54:54,514 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.020560 Performance: 783.410 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-12 00:54:56,575 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020320 Performance: 783.485 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-12 00:54:57,263 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 192.12 -4102.8 21056 -25159 -25159 0.93209 0.94539 -0.26722 6.2078e+05 2023-02-12 00:54:59,302 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020435 Performance: 783.217 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-12 00:55:01,344 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.020318 Performance: 783.301 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 00:55:03,384 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020204 Performance: 783.386 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 00:55:05,447 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.020532 Performance: 783.459 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 00:55:07,490 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020455 Performance: 783.542 ns/day 0.031 hours/ns 45.344 steps/s 2023-02-12 00:55:08,200 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 190.56 -4343.6 20886 -25229 -25229 0.94116 0.95453 -0.26838 6.2546e+05 2023-02-12 00:55:10,245 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.020528 Performance: 783.262 ns/day 0.031 hours/ns 45.328 steps/s 2023-02-12 00:55:12,288 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.020382 Performance: 783.345 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 00:55:14,331 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020509 Performance: 783.428 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-12 00:55:16,397 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.020456 Performance: 783.499 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-12 00:55:18,442 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020557 Performance: 783.580 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-12 00:55:19,251 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 190.21 -4188.2 20848 -25036 -25036 0.95133 0.96491 -0.26472 6.2997e+05 2023-02-12 00:55:21,293 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020500 Performance: 783.253 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-12 00:55:23,335 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020465 Performance: 783.336 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 00:55:25,402 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.020417 Performance: 783.407 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-12 00:55:27,443 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020486 Performance: 783.490 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-12 00:55:29,486 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020282 Performance: 783.571 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-12 00:55:29,950 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 189.36 -4383.6 20754 -25137 -25137 0.95655 0.97369 -0.26855 6.3431e+05 2023-02-12 00:55:32,140 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020476 Performance: 783.346 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-12 00:55:34,180 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020403 Performance: 783.429 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-12 00:55:36,241 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.020401 Performance: 783.501 ns/day 0.031 hours/ns 45.342 steps/s 2023-02-12 00:55:38,281 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020334 Performance: 783.584 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-12 00:55:40,324 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.020380 Performance: 783.666 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-12 00:55:41,028 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 192.22 -4259.2 21068 -25327 -25327 0.96059 0.97493 -0.26196 6.3864e+05 2023-02-12 00:55:43,070 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.020375 Performance: 783.396 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 00:55:45,133 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020355 Performance: 783.467 ns/day 0.031 hours/ns 45.340 steps/s 2023-02-12 00:55:47,176 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020481 Performance: 783.548 ns/day 0.031 hours/ns 45.344 steps/s 2023-02-12 00:55:49,222 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020431 Performance: 783.627 ns/day 0.031 hours/ns 45.349 steps/s 2023-02-12 00:55:51,269 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020495 Performance: 783.705 ns/day 0.031 hours/ns 45.353 steps/s 2023-02-12 00:55:51,913 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 189.73 -4456.3 20795 -25251 -25251 0.97478 0.98127 -0.26424 6.4322e+05 2023-02-12 00:55:53,971 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020403 Performance: 783.459 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 00:55:56,034 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020597 Performance: 783.530 ns/day 0.031 hours/ns 45.343 steps/s 2023-02-12 00:55:58,079 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020303 Performance: 783.609 ns/day 0.031 hours/ns 45.348 steps/s 2023-02-12 00:56:00,124 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020551 Performance: 783.688 ns/day 0.031 hours/ns 45.352 steps/s 2023-02-12 00:56:02,188 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.020509 Performance: 783.758 ns/day 0.031 hours/ns 45.356 steps/s 2023-02-12 00:56:02,737 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 192.13 -4149.1 21058 -25207 -25207 0.98058 0.99014 -0.26647 6.4756e+05 2023-02-12 00:56:04,992 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.022104 Performance: 783.462 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 00:56:07,053 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.020340 Performance: 783.534 ns/day 0.031 hours/ns 45.343 steps/s 2023-02-12 00:56:09,657 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020194 Performance: 783.338 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 00:56:11,801 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020262 Performance: 783.368 ns/day 0.031 hours/ns 45.334 steps/s 2023-02-12 00:56:13,846 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020387 Performance: 783.447 ns/day 0.031 hours/ns 45.338 steps/s 2023-02-12 00:56:14,458 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 190.76 -4059.8 20908 -24968 -24968 0.9868 0.99876 -0.26828 6.52e+05 2023-02-12 00:56:16,499 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.020290 Performance: 783.228 ns/day 0.031 hours/ns 45.326 steps/s 2023-02-12 00:56:18,539 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020476 Performance: 783.309 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 00:56:20,580 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020445 Performance: 783.390 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 00:56:22,620 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020373 Performance: 783.470 ns/day 0.031 hours/ns 45.340 steps/s 2023-02-12 00:56:24,663 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020325 Performance: 783.550 ns/day 0.031 hours/ns 45.344 steps/s 2023-02-12 00:56:25,359 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 188.74 -4364.3 20686 -25050 -25050 0.99621 0.99735 -0.27346 6.5658e+05 2023-02-12 00:56:27,381 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.020354 Performance: 783.301 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 00:56:29,428 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020534 Performance: 783.377 ns/day 0.031 hours/ns 45.334 steps/s 2023-02-12 00:56:31,473 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020310 Performance: 783.455 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 00:56:33,513 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.020378 Performance: 783.536 ns/day 0.031 hours/ns 45.343 steps/s 2023-02-12 00:56:35,575 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020421 Performance: 783.605 ns/day 0.031 hours/ns 45.348 steps/s 2023-02-12 00:56:36,232 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 190.74 -4040.7 20906 -24946 -24946 0.9984 0.99926 -0.2753 6.6113e+05 2023-02-12 00:56:38,359 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020418 Performance: 783.326 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-12 00:56:40,399 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.020458 Performance: 783.406 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-12 00:56:42,436 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.020414 Performance: 783.487 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-12 00:56:44,474 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.020395 Performance: 783.568 ns/day 0.031 hours/ns 45.345 steps/s 2023-02-12 00:56:46,535 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.020452 Performance: 783.637 ns/day 0.031 hours/ns 45.349 steps/s 2023-02-12 00:56:47,220 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 192.08 -4022.2 21052 -25074 -25074 1.0033 1.0021 -0.27866 6.6565e+05 2023-02-12 00:56:49,305 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020381 Performance: 783.366 ns/day 0.031 hours/ns 45.334 steps/s 2023-02-12 00:56:51,340 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020208 Performance: 783.448 ns/day 0.031 hours/ns 45.338 steps/s 2023-02-12 00:56:53,376 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.020427 Performance: 783.529 ns/day 0.031 hours/ns 45.343 steps/s 2023-02-12 00:56:55,436 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.020459 Performance: 783.598 ns/day 0.031 hours/ns 45.347 steps/s 2023-02-12 00:56:57,476 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020288 Performance: 783.677 ns/day 0.031 hours/ns 45.352 steps/s 2023-02-12 00:56:57,923 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 192.14 -4131.7 21059 -25190 -25190 1.0091 1.0049 -0.28204 6.7005e+05 2023-02-12 00:57:00,198 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020364 Performance: 783.431 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-12 00:57:02,232 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020350 Performance: 783.513 ns/day 0.031 hours/ns 45.342 steps/s 2023-02-12 00:57:04,271 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.020360 Performance: 783.592 ns/day 0.031 hours/ns 45.347 steps/s 2023-02-12 00:57:06,326 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.020213 Performance: 783.663 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-12 00:57:08,361 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020260 Performance: 783.744 ns/day 0.031 hours/ns 45.356 steps/s 2023-02-12 00:57:08,945 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 188.45 -4338.1 20654 -24993 -24993 1.0151 1.0055 -0.27973 6.7467e+05 2023-02-12 00:57:11,096 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020435 Performance: 783.493 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-12 00:57:13,136 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020331 Performance: 783.571 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-12 00:57:15,192 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.020395 Performance: 783.641 ns/day 0.031 hours/ns 45.350 steps/s 2023-02-12 00:57:17,234 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.020491 Performance: 783.718 ns/day 0.031 hours/ns 45.354 steps/s 2023-02-12 00:57:19,293 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.020491 Performance: 783.787 ns/day 0.031 hours/ns 45.358 steps/s 2023-02-12 00:57:19,804 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 192.45 -4166.8 21092 -25259 -25259 1.0184 1.0117 -0.27901 6.793e+05 2023-02-12 00:57:21,968 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.020360 Performance: 783.566 ns/day 0.031 hours/ns 45.345 steps/s 2023-02-12 00:57:24,010 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.020446 Performance: 783.642 ns/day 0.031 hours/ns 45.350 steps/s 2023-02-12 00:57:26,089 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020451 Performance: 783.701 ns/day 0.031 hours/ns 45.353 steps/s 2023-02-12 00:57:28,132 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020400 Performance: 783.777 ns/day 0.031 hours/ns 45.357 steps/s 2023-02-12 00:57:30,174 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.022182 Performance: 783.853 ns/day 0.031 hours/ns 45.362 steps/s 2023-02-12 00:57:30,942 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 193.04 -4086 21157 -25243 -25243 1.0235 1.021 -0.28326 6.8383e+05 2023-02-12 00:57:32,962 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020490 Performance: 783.581 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-12 00:57:35,026 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.021808 Performance: 783.647 ns/day 0.031 hours/ns 45.350 steps/s 2023-02-12 00:57:37,066 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020413 Performance: 783.724 ns/day 0.031 hours/ns 45.354 steps/s 2023-02-12 00:57:39,108 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.020361 Performance: 783.799 ns/day 0.031 hours/ns 45.359 steps/s 2023-02-12 00:57:41,151 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.020363 Performance: 783.875 ns/day 0.031 hours/ns 45.363 steps/s 2023-02-12 00:57:41,860 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 190.37 -4346 20864 -25210 -25210 1.0329 1.0272 -0.28383 6.8826e+05 2023-02-12 00:57:43,953 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020258 Performance: 783.597 ns/day 0.031 hours/ns 45.347 steps/s 2023-02-12 00:57:46,029 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.020373 Performance: 783.657 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-12 00:57:48,069 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020305 Performance: 783.733 ns/day 0.031 hours/ns 45.355 steps/s 2023-02-12 00:57:50,109 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020461 Performance: 783.810 ns/day 0.031 hours/ns 45.359 steps/s 2023-02-12 00:57:52,147 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.020454 Performance: 783.886 ns/day 0.031 hours/ns 45.364 steps/s 2023-02-12 00:57:52,900 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 189.64 -4228.4 20785 -25013 -25013 1.0341 1.0321 -0.28645 6.9298e+05 2023-02-12 00:57:55,085 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020554 Performance: 783.548 ns/day 0.031 hours/ns 45.344 steps/s 2023-02-12 00:57:57,124 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020461 Performance: 783.625 ns/day 0.031 hours/ns 45.349 steps/s 2023-02-12 00:57:59,177 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.020297 Performance: 783.695 ns/day 0.031 hours/ns 45.353 steps/s 2023-02-12 00:58:01,215 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.020383 Performance: 783.771 ns/day 0.031 hours/ns 45.357 steps/s 2023-02-12 00:58:03,252 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.020291 Performance: 783.849 ns/day 0.031 hours/ns 45.362 steps/s 2023-02-12 00:58:03,843 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 190.67 -4105 20898 -25003 -25003 1.0443 1.041 -0.28562 6.9735e+05 2023-02-12 00:58:06,062 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.020391 Performance: 783.571 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-12 00:58:08,103 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020475 Performance: 783.646 ns/day 0.031 hours/ns 45.350 steps/s 2023-02-12 00:58:10,141 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020353 Performance: 783.722 ns/day 0.031 hours/ns 45.354 steps/s 2023-02-12 00:58:12,183 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.020583 Performance: 783.797 ns/day 0.031 hours/ns 45.359 steps/s 2023-02-12 00:58:14,222 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020435 Performance: 783.872 ns/day 0.031 hours/ns 45.363 steps/s 2023-02-12 00:58:14,844 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 189.35 -4308 20753 -25061 -25061 1.0495 1.0485 -0.29114 7.0189e+05 2023-02-12 00:58:17,037 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020363 Performance: 783.595 ns/day 0.031 hours/ns 45.347 steps/s 2023-02-12 00:58:19,077 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.020451 Performance: 783.670 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-12 00:58:21,115 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020298 Performance: 783.745 ns/day 0.031 hours/ns 45.356 steps/s 2023-02-12 00:58:23,173 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020549 Performance: 783.812 ns/day 0.031 hours/ns 45.359 steps/s 2023-02-12 00:58:25,237 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020253 Performance: 783.876 ns/day 0.031 hours/ns 45.363 steps/s 2023-02-12 00:58:26,001 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 186.85 -4685.4 20479 -25165 -25165 1.0553 1.0567 -0.29965 7.0651e+05 2023-02-12 00:58:28,023 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020238 Performance: 783.612 ns/day 0.031 hours/ns 45.348 steps/s 2023-02-12 00:58:30,063 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020419 Performance: 783.687 ns/day 0.031 hours/ns 45.352 steps/s 2023-02-12 00:58:32,102 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.020210 Performance: 783.762 ns/day 0.031 hours/ns 45.357 steps/s 2023-02-12 00:58:34,138 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.020274 Performance: 783.838 ns/day 0.031 hours/ns 45.361 steps/s 2023-02-12 00:58:36,203 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020415 Performance: 783.901 ns/day 0.031 hours/ns 45.365 steps/s 2023-02-12 00:58:36,984 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 187.55 -4652.1 20555 -25207 -25207 1.0649 1.0696 -0.30219 7.1087e+05 2023-02-12 00:58:39,021 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.020428 Performance: 783.625 ns/day 0.031 hours/ns 45.349 steps/s 2023-02-12 00:58:41,151 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020385 Performance: 783.666 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-12 00:58:43,195 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.020380 Performance: 783.731 ns/day 0.031 hours/ns 45.355 steps/s 2023-02-12 00:58:45,258 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020367 Performance: 783.795 ns/day 0.031 hours/ns 45.358 steps/s 2023-02-12 00:58:47,303 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020322 Performance: 783.866 ns/day 0.031 hours/ns 45.363 steps/s 2023-02-12 00:58:47,923 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 187.37 -4843.9 20536 -25380 -25380 1.0745 1.0752 -0.30428 7.1544e+05 2023-02-12 00:58:50,675 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.020495 Performance: 783.345 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 00:58:52,719 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.020641 Performance: 783.417 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-12 00:58:54,764 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020502 Performance: 783.488 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-12 00:58:56,832 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020724 Performance: 783.550 ns/day 0.031 hours/ns 45.344 steps/s 2023-02-12 00:58:58,888 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020686 Performance: 783.616 ns/day 0.031 hours/ns 45.348 steps/s 2023-02-12 00:58:59,444 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 190.32 -4104.9 20859 -24964 -24964 1.08 1.0774 -0.30832 7.1995e+05 2023-02-12 00:59:01,705 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020512 Performance: 783.344 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 00:59:03,746 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.020350 Performance: 783.418 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-12 00:59:05,805 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020560 Performance: 783.483 ns/day 0.031 hours/ns 45.340 steps/s 2023-02-12 00:59:07,847 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.020536 Performance: 783.555 ns/day 0.031 hours/ns 45.345 steps/s 2023-02-12 00:59:09,891 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020517 Performance: 783.626 ns/day 0.031 hours/ns 45.349 steps/s 2023-02-12 00:59:10,784 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 190.15 -4313.2 20840 -25153 -25153 1.0854 1.0772 -0.31676 7.2438e+05 2023-02-12 00:59:12,909 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020312 Performance: 783.268 ns/day 0.031 hours/ns 45.328 steps/s 2023-02-12 00:59:14,965 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.022071 Performance: 783.334 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 00:59:17,012 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.020347 Performance: 783.404 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-12 00:59:19,054 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020486 Performance: 783.476 ns/day 0.031 hours/ns 45.340 steps/s 2023-02-12 00:59:21,099 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020285 Performance: 783.546 ns/day 0.031 hours/ns 45.344 steps/s 2023-02-12 00:59:21,708 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 189.47 -4377 20766 -25143 -25143 1.091 1.0847 -0.32148 7.2901e+05 2023-02-12 00:59:23,824 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020515 Performance: 783.318 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-12 00:59:25,886 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.020692 Performance: 783.382 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 00:59:27,928 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020417 Performance: 783.453 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 00:59:29,970 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020364 Performance: 783.525 ns/day 0.031 hours/ns 45.343 steps/s 2023-02-12 00:59:32,013 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020393 Performance: 783.595 ns/day 0.031 hours/ns 45.347 steps/s 2023-02-12 00:59:32,786 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 189.04 -4497.5 20719 -25216 -25216 1.0957 1.0887 -0.32627 7.3347e+05 2023-02-12 00:59:35,038 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020687 Performance: 783.238 ns/day 0.031 hours/ns 45.326 steps/s 2023-02-12 00:59:37,080 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020319 Performance: 783.310 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 00:59:39,185 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020485 Performance: 783.354 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-12 00:59:41,292 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020614 Performance: 783.397 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 00:59:43,404 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.020435 Performance: 783.437 ns/day 0.031 hours/ns 45.338 steps/s 2023-02-12 00:59:45,244 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 192.04 -4098.8 21047 -25146 -25146 1.0967 1.0932 -0.33063 7.3797e+05 2023-02-12 00:59:47,267 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.020394 Performance: 782.721 ns/day 0.031 hours/ns 45.296 steps/s 2023-02-12 00:59:49,312 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.020360 Performance: 782.791 ns/day 0.031 hours/ns 45.300 steps/s 2023-02-12 00:59:51,359 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020348 Performance: 782.860 ns/day 0.031 hours/ns 45.304 steps/s 2023-02-12 00:59:53,453 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.020591 Performance: 782.909 ns/day 0.031 hours/ns 45.307 steps/s 2023-02-12 00:59:55,537 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.020410 Performance: 782.962 ns/day 0.031 hours/ns 45.310 steps/s 2023-02-12 00:59:56,259 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 187.65 -4432 20567 -24999 -24999 1.1034 1.0997 -0.33168 7.4256e+05 2023-02-12 00:59:58,280 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020456 Performance: 782.732 ns/day 0.031 hours/ns 45.297 steps/s 2023-02-12 01:00:00,326 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020335 Performance: 782.801 ns/day 0.031 hours/ns 45.301 steps/s 2023-02-12 01:00:02,370 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020346 Performance: 782.871 ns/day 0.031 hours/ns 45.305 steps/s 2023-02-12 01:00:04,412 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020403 Performance: 782.942 ns/day 0.031 hours/ns 45.309 steps/s 2023-02-12 01:00:06,483 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020389 Performance: 783.000 ns/day 0.031 hours/ns 45.312 steps/s 2023-02-12 01:00:07,074 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 188.47 -4433.9 20656 -25090 -25090 1.1089 1.1053 -0.33259 7.473e+05 2023-02-12 01:00:09,282 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020583 Performance: 782.747 ns/day 0.031 hours/ns 45.298 steps/s 2023-02-12 01:00:11,326 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.020338 Performance: 782.817 ns/day 0.031 hours/ns 45.302 steps/s 2023-02-12 01:00:13,369 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020454 Performance: 782.887 ns/day 0.031 hours/ns 45.306 steps/s 2023-02-12 01:00:15,430 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.020415 Performance: 782.949 ns/day 0.031 hours/ns 45.310 steps/s 2023-02-12 01:00:17,474 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020420 Performance: 783.019 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-12 01:00:18,221 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 186.98 -4565.2 20493 -25059 -25059 1.1195 1.1114 -0.33789 7.5156e+05 2023-02-12 01:00:20,251 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.020366 Performance: 782.776 ns/day 0.031 hours/ns 45.300 steps/s 2023-02-12 01:00:22,296 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.020397 Performance: 782.845 ns/day 0.031 hours/ns 45.304 steps/s 2023-02-12 01:00:24,336 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020215 Performance: 782.916 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-12 01:00:26,397 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.020390 Performance: 782.978 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-12 01:00:28,439 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020489 Performance: 783.048 ns/day 0.031 hours/ns 45.315 steps/s 2023-02-12 01:00:29,233 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 190.18 -4056.8 20844 -24901 -24901 1.1302 1.1174 -0.3437 7.5599e+05 2023-02-12 01:00:31,290 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020687 Performance: 782.776 ns/day 0.031 hours/ns 45.300 steps/s 2023-02-12 01:00:33,333 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.020585 Performance: 782.845 ns/day 0.031 hours/ns 45.304 steps/s 2023-02-12 01:00:35,395 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.020696 Performance: 782.906 ns/day 0.031 hours/ns 45.307 steps/s 2023-02-12 01:00:37,439 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020535 Performance: 782.975 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-12 01:00:39,482 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020287 Performance: 783.044 ns/day 0.031 hours/ns 45.315 steps/s 2023-02-12 01:00:40,177 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 187.83 -4288.3 20586 -24875 -24875 1.1391 1.1203 -0.34455 7.6056e+05 2023-02-12 01:00:42,257 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020482 Performance: 782.806 ns/day 0.031 hours/ns 45.301 steps/s 2023-02-12 01:00:44,299 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.020609 Performance: 782.875 ns/day 0.031 hours/ns 45.305 steps/s 2023-02-12 01:00:46,358 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.020346 Performance: 782.937 ns/day 0.031 hours/ns 45.309 steps/s 2023-02-12 01:00:48,400 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020386 Performance: 783.006 ns/day 0.031 hours/ns 45.313 steps/s 2023-02-12 01:00:50,441 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.020396 Performance: 783.075 ns/day 0.031 hours/ns 45.317 steps/s 2023-02-12 01:00:51,313 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 188.79 -4460.2 20692 -25152 -25152 1.1478 1.1243 -0.34625 7.6503e+05 2023-02-12 01:00:53,336 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020414 Performance: 782.788 ns/day 0.031 hours/ns 45.300 steps/s 2023-02-12 01:00:55,396 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.020442 Performance: 782.849 ns/day 0.031 hours/ns 45.304 steps/s 2023-02-12 01:00:57,438 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020389 Performance: 782.918 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-12 01:00:59,482 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020515 Performance: 782.986 ns/day 0.031 hours/ns 45.312 steps/s 2023-02-12 01:01:01,525 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020328 Performance: 783.054 ns/day 0.031 hours/ns 45.316 steps/s 2023-02-12 01:01:02,174 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 187.62 -4510.2 20563 -25073 -25073 1.16 1.1275 -0.34754 7.6945e+05 2023-02-12 01:01:04,335 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020515 Performance: 782.804 ns/day 0.031 hours/ns 45.301 steps/s 2023-02-12 01:01:06,401 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020431 Performance: 782.863 ns/day 0.031 hours/ns 45.305 steps/s 2023-02-12 01:01:08,444 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.020602 Performance: 782.930 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-12 01:01:10,488 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020415 Performance: 782.998 ns/day 0.031 hours/ns 45.312 steps/s 2023-02-12 01:01:12,535 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020901 Performance: 783.064 ns/day 0.031 hours/ns 45.316 steps/s 2023-02-12 01:01:13,136 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 189.92 -4130.5 20815 -24946 -24946 1.1707 1.136 -0.34992 7.7411e+05 2023-02-12 01:01:15,272 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.020461 Performance: 782.845 ns/day 0.031 hours/ns 45.304 steps/s 2023-02-12 01:01:17,319 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020486 Performance: 782.911 ns/day 0.031 hours/ns 45.307 steps/s 2023-02-12 01:01:19,364 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020567 Performance: 782.978 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-12 01:01:21,410 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020464 Performance: 783.044 ns/day 0.031 hours/ns 45.315 steps/s 2023-02-12 01:01:23,454 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020485 Performance: 783.111 ns/day 0.031 hours/ns 45.319 steps/s 2023-02-12 01:01:24,162 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 190.62 -4266.3 20892 -25158 -25158 1.1752 1.1416 -0.34771 7.7834e+05 2023-02-12 01:01:26,207 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020534 Performance: 782.887 ns/day 0.031 hours/ns 45.306 steps/s 2023-02-12 01:01:28,252 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.020489 Performance: 782.953 ns/day 0.031 hours/ns 45.310 steps/s 2023-02-12 01:01:30,300 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020501 Performance: 783.018 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-12 01:01:32,344 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.020496 Performance: 783.085 ns/day 0.031 hours/ns 45.317 steps/s 2023-02-12 01:01:34,390 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020489 Performance: 783.151 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-12 01:01:35,277 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 188.38 -4603.8 20647 -25250 -25250 1.1817 1.141 -0.34535 7.8295e+05 2023-02-12 01:01:37,304 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020553 Performance: 782.862 ns/day 0.031 hours/ns 45.305 steps/s 2023-02-12 01:01:39,350 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020465 Performance: 782.928 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-12 01:01:41,393 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020490 Performance: 782.994 ns/day 0.031 hours/ns 45.312 steps/s 2023-02-12 01:01:43,437 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.020542 Performance: 783.061 ns/day 0.031 hours/ns 45.316 steps/s 2023-02-12 01:01:45,497 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.020288 Performance: 783.120 ns/day 0.031 hours/ns 45.319 steps/s 2023-02-12 01:01:46,265 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 189.33 -4207.1 20750 -24958 -24958 1.1859 1.1499 -0.35014 7.8748e+05 2023-02-12 01:01:48,386 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020446 Performance: 782.844 ns/day 0.031 hours/ns 45.303 steps/s 2023-02-12 01:01:50,428 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020479 Performance: 782.910 ns/day 0.031 hours/ns 45.307 steps/s 2023-02-12 01:01:52,470 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020328 Performance: 782.977 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-12 01:01:54,532 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020361 Performance: 783.036 ns/day 0.031 hours/ns 45.315 steps/s 2023-02-12 01:01:56,598 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020396 Performance: 783.093 ns/day 0.031 hours/ns 45.318 steps/s 2023-02-12 01:01:57,353 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 188.43 -4766.3 20652 -25418 -25418 1.1892 1.156 -0.34901 7.9204e+05 2023-02-12 01:01:59,384 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020573 Performance: 782.859 ns/day 0.031 hours/ns 45.304 steps/s 2023-02-12 01:02:01,449 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020492 Performance: 782.917 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-12 01:02:03,493 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020420 Performance: 782.982 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-12 01:02:05,555 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.020374 Performance: 783.040 ns/day 0.031 hours/ns 45.315 steps/s 2023-02-12 01:02:07,597 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.020563 Performance: 783.106 ns/day 0.031 hours/ns 45.319 steps/s 2023-02-12 01:02:08,186 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 188.52 -4504.8 20662 -25167 -25167 1.1917 1.1648 -0.34848 7.9673e+05 2023-02-12 01:02:10,332 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020598 Performance: 782.895 ns/day 0.031 hours/ns 45.306 steps/s 2023-02-12 01:02:12,373 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.020346 Performance: 782.961 ns/day 0.031 hours/ns 45.310 steps/s 2023-02-12 01:02:14,418 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.020450 Performance: 783.026 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-12 01:02:16,478 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.020281 Performance: 783.084 ns/day 0.031 hours/ns 45.317 steps/s 2023-02-12 01:02:18,522 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.020369 Performance: 783.149 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-12 01:02:19,155 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 190.96 -4169.3 20930 -25099 -25099 1.2001 1.1712 -0.3505 8.0127e+05 2023-02-12 01:02:21,267 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020366 Performance: 782.935 ns/day 0.031 hours/ns 45.309 steps/s 2023-02-12 01:02:23,312 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.020387 Performance: 782.999 ns/day 0.031 hours/ns 45.312 steps/s 2023-02-12 01:02:25,372 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.020357 Performance: 783.058 ns/day 0.031 hours/ns 45.316 steps/s 2023-02-12 01:02:27,414 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020334 Performance: 783.123 ns/day 0.031 hours/ns 45.320 steps/s 2023-02-12 01:02:29,458 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.020410 Performance: 783.188 ns/day 0.031 hours/ns 45.323 steps/s 2023-02-12 01:02:30,173 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 191.61 -4286.9 21001 -25288 -25288 1.2082 1.1726 -0.35248 8.0576e+05 2023-02-12 01:02:32,218 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020384 Performance: 782.968 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-12 01:02:34,262 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020433 Performance: 783.033 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-12 01:02:36,325 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020344 Performance: 783.090 ns/day 0.031 hours/ns 45.318 steps/s 2023-02-12 01:02:38,370 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020516 Performance: 783.154 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-12 01:02:40,414 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020450 Performance: 783.218 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-12 01:02:40,932 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 192.35 -3936.9 21082 -25019 -25019 1.2113 1.1701 -0.35114 8.1043e+05 2023-02-12 01:02:43,162 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020410 Performance: 783.004 ns/day 0.031 hours/ns 45.313 steps/s 2023-02-12 01:02:45,230 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.020317 Performance: 783.059 ns/day 0.031 hours/ns 45.316 steps/s 2023-02-12 01:02:47,276 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020580 Performance: 783.122 ns/day 0.031 hours/ns 45.320 steps/s 2023-02-12 01:02:49,324 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020498 Performance: 783.184 ns/day 0.031 hours/ns 45.323 steps/s 2023-02-12 01:02:51,369 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.020503 Performance: 783.247 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-12 01:02:51,957 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 191.97 -4098.4 21040 -25138 -25138 1.2209 1.1799 -0.35286 8.1493e+05 2023-02-12 01:02:54,070 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.020306 Performance: 783.054 ns/day 0.031 hours/ns 45.316 steps/s 2023-02-12 01:02:56,135 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.020467 Performance: 783.109 ns/day 0.031 hours/ns 45.319 steps/s 2023-02-12 01:02:58,181 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020439 Performance: 783.172 ns/day 0.031 hours/ns 45.322 steps/s 2023-02-12 01:03:00,227 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020350 Performance: 783.234 ns/day 0.031 hours/ns 45.326 steps/s 2023-02-12 01:03:02,271 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.020570 Performance: 783.298 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 01:03:03,005 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 189.5 -4623.7 20769 -25393 -25393 1.2246 1.1909 -0.36093 8.1949e+05 2023-02-12 01:03:05,121 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020527 Performance: 783.047 ns/day 0.031 hours/ns 45.315 steps/s 2023-02-12 01:03:07,165 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020508 Performance: 783.110 ns/day 0.031 hours/ns 45.319 steps/s 2023-02-12 01:03:09,212 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020415 Performance: 783.172 ns/day 0.031 hours/ns 45.322 steps/s 2023-02-12 01:03:11,261 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020478 Performance: 783.233 ns/day 0.031 hours/ns 45.326 steps/s 2023-02-12 01:03:13,306 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020602 Performance: 783.296 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 01:03:14,134 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 190.04 -4311.1 20829 -25140 -25140 1.2273 1.1952 -0.36634 8.2406e+05 2023-02-12 01:03:16,196 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.020663 Performance: 783.031 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-12 01:03:18,242 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.020429 Performance: 783.093 ns/day 0.031 hours/ns 45.318 steps/s 2023-02-12 01:03:20,289 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020395 Performance: 783.155 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-12 01:03:22,336 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020459 Performance: 783.216 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-12 01:03:24,382 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.020545 Performance: 783.278 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-12 01:03:25,125 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 191.26 -4219.9 20963 -25182 -25182 1.2414 1.198 -0.36842 8.2844e+05 2023-02-12 01:03:27,288 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020270 Performance: 783.009 ns/day 0.031 hours/ns 45.313 steps/s 2023-02-12 01:03:29,348 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020347 Performance: 783.065 ns/day 0.031 hours/ns 45.316 steps/s 2023-02-12 01:03:31,391 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020364 Performance: 783.128 ns/day 0.031 hours/ns 45.320 steps/s 2023-02-12 01:03:33,432 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020375 Performance: 783.192 ns/day 0.031 hours/ns 45.324 steps/s 2023-02-12 01:03:35,494 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.020558 Performance: 783.247 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-12 01:03:36,117 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 185.49 -4925.5 20330 -25255 -25255 1.2446 1.2012 -0.36966 8.3289e+05 2023-02-12 01:03:38,236 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.020482 Performance: 783.042 ns/day 0.031 hours/ns 45.315 steps/s 2023-02-12 01:03:40,281 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.020486 Performance: 783.104 ns/day 0.031 hours/ns 45.318 steps/s 2023-02-12 01:03:42,322 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.020565 Performance: 783.167 ns/day 0.031 hours/ns 45.322 steps/s 2023-02-12 01:03:44,366 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020469 Performance: 783.229 ns/day 0.031 hours/ns 45.326 steps/s 2023-02-12 01:03:46,431 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020521 Performance: 783.283 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-12 01:03:46,993 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 191.58 -4023.8 20998 -25021 -25021 1.2499 1.2094 -0.37004 8.3755e+05 2023-02-12 01:03:49,186 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020416 Performance: 783.074 ns/day 0.031 hours/ns 45.317 steps/s 2023-02-12 01:03:51,232 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.020359 Performance: 783.135 ns/day 0.031 hours/ns 45.320 steps/s 2023-02-12 01:03:53,276 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020420 Performance: 783.197 ns/day 0.031 hours/ns 45.324 steps/s 2023-02-12 01:03:55,342 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020388 Performance: 783.250 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-12 01:03:57,388 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020458 Performance: 783.311 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 01:03:58,142 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 191.4 -4167.5 20978 -25146 -25146 1.2538 1.2155 -0.37518 8.4202e+05 2023-02-12 01:04:00,171 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.020383 Performance: 783.092 ns/day 0.031 hours/ns 45.318 steps/s 2023-02-12 01:04:02,216 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.020579 Performance: 783.153 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-12 01:04:04,259 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020407 Performance: 783.215 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-12 01:04:06,319 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.020388 Performance: 783.270 ns/day 0.031 hours/ns 45.328 steps/s 2023-02-12 01:04:08,362 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.020516 Performance: 783.332 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 01:04:09,121 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 191.57 -3883.6 20996 -24880 -24880 1.2601 1.2222 -0.37685 8.4652e+05 2023-02-12 01:04:11,159 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020501 Performance: 783.109 ns/day 0.031 hours/ns 45.319 steps/s 2023-02-12 01:04:13,202 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020434 Performance: 783.171 ns/day 0.031 hours/ns 45.322 steps/s 2023-02-12 01:04:15,268 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020596 Performance: 783.224 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-12 01:04:17,314 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.020426 Performance: 783.284 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-12 01:04:19,360 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020624 Performance: 783.344 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 01:04:20,061 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 190.05 -4316 20830 -25146 -25146 1.2651 1.2302 -0.37339 8.5102e+05 2023-02-12 01:04:22,085 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.020322 Performance: 783.149 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-12 01:04:24,129 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020520 Performance: 783.210 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-12 01:04:26,192 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.020444 Performance: 783.264 ns/day 0.031 hours/ns 45.328 steps/s 2023-02-12 01:04:28,235 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.020354 Performance: 783.325 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-12 01:04:30,277 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020339 Performance: 783.386 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 01:04:31,019 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 189.24 -4492.6 20741 -25233 -25233 1.2681 1.2398 -0.37454 8.5537e+05 2023-02-12 01:04:33,064 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.020481 Performance: 783.169 ns/day 0.031 hours/ns 45.322 steps/s 2023-02-12 01:04:35,129 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020600 Performance: 783.222 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-12 01:04:37,174 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.020387 Performance: 783.282 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-12 01:04:39,219 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020422 Performance: 783.342 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 01:04:41,263 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020215 Performance: 783.402 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-12 01:04:42,009 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 189.12 -4531.5 20727 -25259 -25259 1.2719 1.2408 -0.37459 8.6007e+05 2023-02-12 01:04:44,043 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020370 Performance: 783.189 ns/day 0.031 hours/ns 45.323 steps/s 2023-02-12 01:04:46,103 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020404 Performance: 783.243 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-12 01:04:48,144 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020331 Performance: 783.304 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-12 01:04:50,187 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020366 Performance: 783.365 ns/day 0.031 hours/ns 45.334 steps/s 2023-02-12 01:04:52,230 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020371 Performance: 783.425 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-12 01:04:52,892 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 189.76 -4228 20798 -25026 -25026 1.2803 1.2442 -0.37459 8.6475e+05 2023-02-12 01:04:54,995 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.022025 Performance: 783.218 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-12 01:04:57,042 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020555 Performance: 783.277 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-12 01:04:59,085 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.020295 Performance: 783.337 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 01:05:01,132 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020419 Performance: 783.396 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 01:05:03,176 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020493 Performance: 783.455 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 01:05:03,869 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 190.13 -4518.9 20839 -25358 -25358 1.2858 1.2529 -0.37688 8.6918e+05 2023-02-12 01:05:05,935 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020438 Performance: 783.252 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-12 01:05:07,980 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020465 Performance: 783.311 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-12 01:05:10,026 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.020441 Performance: 783.370 ns/day 0.031 hours/ns 45.334 steps/s 2023-02-12 01:05:12,074 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020409 Performance: 783.428 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-12 01:05:14,123 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020405 Performance: 783.485 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-12 01:05:14,877 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 186.81 -4505.4 20475 -24980 -24980 1.2922 1.258 -0.37979 8.7371e+05 2023-02-12 01:05:16,908 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.020453 Performance: 783.273 ns/day 0.031 hours/ns 45.328 steps/s 2023-02-12 01:05:18,952 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020591 Performance: 783.332 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 01:05:20,995 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020575 Performance: 783.392 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 01:05:23,038 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.020470 Performance: 783.451 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 01:05:25,119 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020361 Performance: 783.496 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-12 01:05:25,867 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 188.27 -4314.9 20634 -24949 -24949 1.2979 1.2596 -0.37983 8.7814e+05 2023-02-12 01:05:27,893 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020540 Performance: 783.290 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-12 01:05:29,936 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020450 Performance: 783.349 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-12 01:05:31,980 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020400 Performance: 783.408 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-12 01:05:34,023 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.020365 Performance: 783.467 ns/day 0.031 hours/ns 45.340 steps/s 2023-02-12 01:05:36,091 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020403 Performance: 783.516 ns/day 0.031 hours/ns 45.342 steps/s 2023-02-12 01:05:36,727 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 190.07 -4160.9 20832 -24992 -24992 1.3057 1.2648 -0.37838 8.8269e+05 2023-02-12 01:05:38,810 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.020420 Performance: 783.331 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-12 01:05:40,860 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020565 Performance: 783.387 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 01:05:42,906 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020483 Performance: 783.445 ns/day 0.031 hours/ns 45.338 steps/s 2023-02-12 01:05:44,972 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.021989 Performance: 783.495 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-12 01:05:47,022 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.020497 Performance: 783.551 ns/day 0.031 hours/ns 45.344 steps/s 2023-02-12 01:05:47,591 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 189.71 -4422.6 20792 -25215 -25215 1.3127 1.269 -0.37899 8.8735e+05 2023-02-12 01:05:49,752 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.020597 Performance: 783.362 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-12 01:05:51,808 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.020547 Performance: 783.416 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-12 01:05:53,853 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.020487 Performance: 783.474 ns/day 0.031 hours/ns 45.340 steps/s 2023-02-12 01:05:55,920 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.020300 Performance: 783.524 ns/day 0.031 hours/ns 45.343 steps/s 2023-02-12 01:05:57,963 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.020510 Performance: 783.582 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-12 01:05:58,540 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 188.86 -4505.8 20700 -25205 -25205 1.324 1.2782 -0.38208 8.9192e+05 2023-02-12 01:06:00,700 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.020325 Performance: 783.391 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-12 01:06:02,746 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.020477 Performance: 783.449 ns/day 0.031 hours/ns 45.338 steps/s 2023-02-12 01:06:04,795 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.025115 Performance: 783.505 ns/day 0.031 hours/ns 45.342 steps/s 2023-02-12 01:06:06,864 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.020494 Performance: 783.554 ns/day 0.031 hours/ns 45.345 steps/s 2023-02-12 01:06:08,907 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.020597 Performance: 783.611 ns/day 0.031 hours/ns 45.348 steps/s 2023-02-12 01:06:09,632 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 190.09 -4104.7 20834 -24939 -24939 1.3337 1.2837 -0.38055 8.9642e+05 2023-02-12 01:06:11,656 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.020500 Performance: 783.418 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-12 01:06:13,699 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.020472 Performance: 783.476 ns/day 0.031 hours/ns 45.340 steps/s 2023-02-12 01:06:15,763 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.020390 Performance: 783.526 ns/day 0.031 hours/ns 45.343 steps/s 2023-02-12 01:06:17,825 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.020440 Performance: 783.577 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-12 01:06:19,871 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.020577 Performance: 783.633 ns/day 0.031 hours/ns 45.349 steps/s 2023-02-12 01:06:20,302 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 190.03 -4207 20828 -25035 -25035 1.3424 1.2827 -0.37844 9.0081e+05 2023-02-12 01:06:20,306 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:36:47.466815 Setup time: 00:00:01.897352 MD loop time: 00:36:45.569463