2023-02-11 21:59:34,512 INFO [configure_runtime.py:131] {rank 0/100} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ Version 1.0.8 Please read and cite accordingly the references below: [1] Milano, G.; Kawakatsu, T. Hybrid particle-field molecular dynamics simulations for dense polymer systems. J. Chem. Phys. 2009, 130, 214106. [2] Bore, S. L.; Cascella, M. Hamiltonian and alias-free hybrid particle–field molecular dynamics. J. Chem. Phys. 2020, 153, 094106. [3] Kolli, H. B.; De Nicola, A.; Bore, S. L.; Schäfer, K.; Diezemann, G.; Gauss, J.; Kawakatsu, T.;Lu, Z.-Y.; Zhu, Y.-L.; Milano, G.; Cascella, M. Hybrid Particle-Field Molecular DynamicsSimulations of Charged Amphiphiles in an Aqueous Environment. J. Chem. Theory Comput. 2018, 14, 4928–4937. [4] Bore, S. L.; Milano, G.; Cascella, M. Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains. J. Chem. Theory Comput. 2018, 14, 1120–1130. [5] Periole, X.; Cavalli, M.; Marrink, S. J.; Ceruso, M. A. Combining an elastic network with a coarse-grained molecular force field: structure, dynamics, and intermolecular recognition. J. Chem. Theory Comput. 2009, 5.9, 2531-2543. 2023-02-11 21:59:34,513 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.41/T=200/config.tomli as .toml 2023-02-11 21:59:34,522 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.41/T=200/config.tomli as .toml file 2023-02-11 21:59:34,522 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/554457/out_tempseries_test/a=6.41/T=200/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: 200 target_temperature: 200 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=200/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=200/config.tomli out_tempseries_test/a=6.41/T=200/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.41/T=200 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-11 21:59:34,653 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-11 21:59:34,677 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 21920.247880439998, actual kinetic energy generated: 21920.247883901597 2023-02-11 21:59:35,054 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-11 21:59:36,595 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 200 -16982 21920 -38902 -38902 -0.00068575 0.0007048 0.00057146 -9.5243e-05 2023-02-11 21:59:36,595 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-11 21:59:38,659 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020338 Performance: 845.701 ns/day 0.028 hours/ns 48.941 steps/s 2023-02-11 21:59:40,724 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.020473 Performance: 841.165 ns/day 0.029 hours/ns 48.679 steps/s 2023-02-11 21:59:42,792 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.020590 Performance: 839.427 ns/day 0.029 hours/ns 48.578 steps/s 2023-02-11 21:59:44,827 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020215 Performance: 841.794 ns/day 0.029 hours/ns 48.715 steps/s 2023-02-11 21:59:46,899 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.020331 Performance: 840.209 ns/day 0.029 hours/ns 48.623 steps/s 2023-02-11 21:59:47,339 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 198.32 -3098.6 21737 -24835 -24835 0.001162 0.002743 -0.00060956 5797.9 2023-02-11 21:59:49,600 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.020464 Performance: 798.611 ns/day 0.030 hours/ns 46.216 steps/s 2023-02-11 21:59:51,633 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.020340 Performance: 805.505 ns/day 0.030 hours/ns 46.615 steps/s 2023-02-11 21:59:53,670 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020201 Performance: 810.656 ns/day 0.030 hours/ns 46.913 steps/s 2023-02-11 21:59:55,711 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.020510 Performance: 814.470 ns/day 0.029 hours/ns 47.134 steps/s 2023-02-11 21:59:57,818 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020540 Performance: 815.035 ns/day 0.029 hours/ns 47.166 steps/s 2023-02-11 21:59:58,396 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 198.86 -3024.9 21795 -24820 -24820 0.0055241 0.0079624 -0.0025906 11020 2023-02-11 22:00:00,553 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020201 Performance: 794.135 ns/day 0.030 hours/ns 45.957 steps/s 2023-02-11 22:00:02,601 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020248 Performance: 798.035 ns/day 0.030 hours/ns 46.183 steps/s 2023-02-11 22:00:04,634 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020312 Performance: 801.799 ns/day 0.030 hours/ns 46.400 steps/s 2023-02-11 22:00:06,686 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.020317 Performance: 804.552 ns/day 0.030 hours/ns 46.560 steps/s 2023-02-11 22:00:08,737 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020763 Performance: 806.969 ns/day 0.030 hours/ns 46.700 steps/s 2023-02-11 22:00:09,199 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 203.25 -2533 22276 -24809 -24809 0.0080766 0.020725 -0.0054098 16547 2023-02-11 22:00:11,432 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020388 Performance: 794.143 ns/day 0.030 hours/ns 45.957 steps/s 2023-02-11 22:00:13,482 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020184 Performance: 796.861 ns/day 0.030 hours/ns 46.115 steps/s 2023-02-11 22:00:15,516 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020394 Performance: 799.612 ns/day 0.030 hours/ns 46.274 steps/s 2023-02-11 22:00:17,577 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020349 Performance: 801.570 ns/day 0.030 hours/ns 46.387 steps/s 2023-02-11 22:00:19,620 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.020390 Performance: 803.660 ns/day 0.030 hours/ns 46.508 steps/s 2023-02-11 22:00:20,070 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 198.24 -2949.9 21727 -24677 -24677 0.0062861 0.021792 -0.0069147 22102 2023-02-11 22:00:22,388 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020314 Performance: 792.820 ns/day 0.030 hours/ns 45.881 steps/s 2023-02-11 22:00:24,436 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020336 Performance: 794.994 ns/day 0.030 hours/ns 46.007 steps/s 2023-02-11 22:00:26,513 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.020454 Performance: 796.532 ns/day 0.030 hours/ns 46.096 steps/s 2023-02-11 22:00:28,555 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.020469 Performance: 798.486 ns/day 0.030 hours/ns 46.209 steps/s 2023-02-11 22:00:30,603 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020402 Performance: 800.213 ns/day 0.030 hours/ns 46.309 steps/s 2023-02-11 22:00:31,199 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 200.15 -2770 21937 -24707 -24707 0.014629 0.022116 -0.011182 27262 2023-02-11 22:00:33,307 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020572 Performance: 792.530 ns/day 0.030 hours/ns 45.864 steps/s 2023-02-11 22:00:35,353 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.020474 Performance: 794.337 ns/day 0.030 hours/ns 45.969 steps/s 2023-02-11 22:00:37,421 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.020311 Performance: 795.737 ns/day 0.030 hours/ns 46.050 steps/s 2023-02-11 22:00:39,457 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020132 Performance: 797.452 ns/day 0.030 hours/ns 46.149 steps/s 2023-02-11 22:00:41,505 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.020383 Performance: 798.919 ns/day 0.030 hours/ns 46.234 steps/s 2023-02-11 22:00:42,080 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 201.58 -2371.1 22093 -24465 -24465 0.021106 0.025049 -0.011277 32427 2023-02-11 22:00:44,181 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020332 Performance: 792.849 ns/day 0.030 hours/ns 45.882 steps/s 2023-02-11 22:00:46,242 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.022148 Performance: 794.199 ns/day 0.030 hours/ns 45.961 steps/s 2023-02-11 22:00:48,301 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020558 Performance: 795.487 ns/day 0.030 hours/ns 46.035 steps/s 2023-02-11 22:00:50,350 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.020503 Performance: 796.826 ns/day 0.030 hours/ns 46.113 steps/s 2023-02-11 22:00:52,412 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.020511 Performance: 797.944 ns/day 0.030 hours/ns 46.177 steps/s 2023-02-11 22:00:52,936 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 202.61 -2688.9 22206 -24895 -24895 0.025582 0.035107 -0.012744 37769 2023-02-11 22:00:55,078 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020298 Performance: 792.856 ns/day 0.030 hours/ns 45.883 steps/s 2023-02-11 22:00:57,153 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020445 Performance: 793.880 ns/day 0.030 hours/ns 45.942 steps/s 2023-02-11 22:00:59,200 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.020461 Performance: 795.128 ns/day 0.030 hours/ns 46.014 steps/s 2023-02-11 22:01:01,250 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.020593 Performance: 796.284 ns/day 0.030 hours/ns 46.081 steps/s 2023-02-11 22:01:03,315 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020383 Performance: 797.255 ns/day 0.030 hours/ns 46.137 steps/s 2023-02-11 22:01:03,988 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 199.33 -3028.9 21846 -24875 -24875 0.027268 0.036459 -0.016191 42892 2023-02-11 22:01:06,018 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.020231 Performance: 792.473 ns/day 0.030 hours/ns 45.861 steps/s 2023-02-11 22:01:08,083 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020252 Performance: 793.480 ns/day 0.030 hours/ns 45.919 steps/s 2023-02-11 22:01:10,121 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020295 Performance: 794.658 ns/day 0.030 hours/ns 45.987 steps/s 2023-02-11 22:01:12,159 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020388 Performance: 795.800 ns/day 0.030 hours/ns 46.053 steps/s 2023-02-11 22:01:14,197 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020446 Performance: 796.882 ns/day 0.030 hours/ns 46.116 steps/s 2023-02-11 22:01:14,822 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 202.43 -2309.6 22187 -24497 -24497 0.032764 0.042631 -0.022106 48209 2023-02-11 22:01:16,920 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020206 Performance: 792.483 ns/day 0.030 hours/ns 45.861 steps/s 2023-02-11 22:01:18,960 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020363 Performance: 793.571 ns/day 0.030 hours/ns 45.924 steps/s 2023-02-11 22:01:20,995 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.020233 Performance: 794.652 ns/day 0.030 hours/ns 45.987 steps/s 2023-02-11 22:01:23,029 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020336 Performance: 795.703 ns/day 0.030 hours/ns 46.048 steps/s 2023-02-11 22:01:25,061 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.020317 Performance: 796.724 ns/day 0.030 hours/ns 46.107 steps/s 2023-02-11 22:01:25,492 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 202.54 -2580.8 22198 -24779 -24779 0.037716 0.048688 -0.021487 53447 2023-02-11 22:01:27,788 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020280 Performance: 792.723 ns/day 0.030 hours/ns 45.875 steps/s 2023-02-11 22:01:29,822 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020404 Performance: 793.745 ns/day 0.030 hours/ns 45.934 steps/s 2023-02-11 22:01:31,877 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020287 Performance: 794.590 ns/day 0.030 hours/ns 45.983 steps/s 2023-02-11 22:01:33,913 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020381 Performance: 795.524 ns/day 0.030 hours/ns 46.037 steps/s 2023-02-11 22:01:35,948 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020503 Performance: 796.440 ns/day 0.030 hours/ns 46.090 steps/s 2023-02-11 22:01:36,687 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 201.8 -2505.3 22118 -24623 -24623 0.047374 0.055832 -0.025944 58931 2023-02-11 22:01:38,733 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020393 Performance: 792.429 ns/day 0.030 hours/ns 45.858 steps/s 2023-02-11 22:01:40,774 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.020348 Performance: 793.318 ns/day 0.030 hours/ns 45.910 steps/s 2023-02-11 22:01:42,816 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020285 Performance: 794.176 ns/day 0.030 hours/ns 45.959 steps/s 2023-02-11 22:01:44,859 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.020397 Performance: 794.995 ns/day 0.030 hours/ns 46.007 steps/s 2023-02-11 22:01:46,927 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.020326 Performance: 795.641 ns/day 0.030 hours/ns 46.044 steps/s 2023-02-11 22:01:47,903 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 198.53 -2774 21759 -24533 -24533 0.050212 0.063356 -0.028992 64125 2023-02-11 22:01:49,943 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020317 Performance: 790.604 ns/day 0.030 hours/ns 45.753 steps/s 2023-02-11 22:01:51,981 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020281 Performance: 791.468 ns/day 0.030 hours/ns 45.803 steps/s 2023-02-11 22:01:54,018 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020355 Performance: 792.310 ns/day 0.030 hours/ns 45.851 steps/s 2023-02-11 22:01:56,053 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.020365 Performance: 793.139 ns/day 0.030 hours/ns 45.899 steps/s 2023-02-11 22:01:58,112 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.020364 Performance: 793.808 ns/day 0.030 hours/ns 45.938 steps/s 2023-02-11 22:01:58,893 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 199.9 -2898.5 21909 -24807 -24807 0.060651 0.068994 -0.028611 69316 2023-02-11 22:02:00,977 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.020490 Performance: 790.028 ns/day 0.030 hours/ns 45.719 steps/s 2023-02-11 22:02:03,013 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020319 Performance: 790.840 ns/day 0.030 hours/ns 45.766 steps/s 2023-02-11 22:02:05,051 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.020180 Performance: 791.628 ns/day 0.030 hours/ns 45.812 steps/s 2023-02-11 22:02:07,115 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.020255 Performance: 792.253 ns/day 0.030 hours/ns 45.848 steps/s 2023-02-11 22:02:09,152 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020308 Performance: 793.001 ns/day 0.030 hours/ns 45.891 steps/s 2023-02-11 22:02:09,726 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 198.73 -2900.8 21781 -24682 -24682 0.063966 0.077747 -0.030745 74576 2023-02-11 22:02:11,832 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020451 Performance: 790.440 ns/day 0.030 hours/ns 45.743 steps/s 2023-02-11 22:02:13,869 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020478 Performance: 791.191 ns/day 0.030 hours/ns 45.787 steps/s 2023-02-11 22:02:15,903 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.020320 Performance: 791.937 ns/day 0.030 hours/ns 45.830 steps/s 2023-02-11 22:02:17,964 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020402 Performance: 792.531 ns/day 0.030 hours/ns 45.864 steps/s 2023-02-11 22:02:20,001 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020572 Performance: 793.224 ns/day 0.030 hours/ns 45.904 steps/s 2023-02-11 22:02:20,576 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 195.9 -2915.2 21471 -24387 -24387 0.06989 0.083509 -0.032707 79947 2023-02-11 22:02:22,734 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020554 Performance: 790.575 ns/day 0.030 hours/ns 45.751 steps/s 2023-02-11 22:02:24,775 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.020411 Performance: 791.256 ns/day 0.030 hours/ns 45.790 steps/s 2023-02-11 22:02:26,846 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.020303 Performance: 791.781 ns/day 0.030 hours/ns 45.821 steps/s 2023-02-11 22:02:28,886 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020501 Performance: 792.437 ns/day 0.030 hours/ns 45.859 steps/s 2023-02-11 22:02:30,927 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.020344 Performance: 793.072 ns/day 0.030 hours/ns 45.895 steps/s 2023-02-11 22:02:31,702 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 200.68 -2724.9 21995 -24720 -24720 0.073109 0.089434 -0.032764 85342 2023-02-11 22:02:33,735 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020572 Performance: 790.252 ns/day 0.030 hours/ns 45.732 steps/s 2023-02-11 22:02:35,774 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.020227 Performance: 790.904 ns/day 0.030 hours/ns 45.770 steps/s 2023-02-11 22:02:37,839 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020443 Performance: 791.428 ns/day 0.030 hours/ns 45.800 steps/s 2023-02-11 22:02:39,880 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020245 Performance: 792.042 ns/day 0.030 hours/ns 45.836 steps/s 2023-02-11 22:02:41,919 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.020429 Performance: 792.653 ns/day 0.030 hours/ns 45.871 steps/s 2023-02-11 22:02:46,819 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 199.83 -2752.1 21901 -24653 -24653 0.078195 0.093358 -0.033297 90694 2023-02-11 22:02:48,855 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020369 Performance: 773.046 ns/day 0.031 hours/ns 44.736 steps/s 2023-02-11 22:02:50,895 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.020470 Performance: 773.820 ns/day 0.031 hours/ns 44.781 steps/s 2023-02-11 22:02:52,940 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020386 Performance: 774.561 ns/day 0.031 hours/ns 44.824 steps/s 2023-02-11 22:02:54,981 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.020376 Performance: 775.305 ns/day 0.031 hours/ns 44.867 steps/s 2023-02-11 22:02:57,050 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.020263 Performance: 775.922 ns/day 0.031 hours/ns 44.903 steps/s 2023-02-11 22:02:57,693 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 197.91 -2819 21691 -24510 -24510 0.081881 0.10161 -0.029392 96280 2023-02-11 22:02:59,759 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020388 Performance: 774.083 ns/day 0.031 hours/ns 44.796 steps/s 2023-02-11 22:03:01,797 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020480 Performance: 774.815 ns/day 0.031 hours/ns 44.839 steps/s 2023-02-11 22:03:03,832 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020364 Performance: 775.544 ns/day 0.031 hours/ns 44.881 steps/s 2023-02-11 22:03:05,869 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020423 Performance: 776.253 ns/day 0.031 hours/ns 44.922 steps/s 2023-02-11 22:03:07,935 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020324 Performance: 776.841 ns/day 0.031 hours/ns 44.956 steps/s 2023-02-11 22:03:08,662 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 202.69 -2600.9 22215 -24816 -24816 0.086824 0.10753 -0.037278 1.0162e+05 2023-02-11 22:03:10,703 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020501 Performance: 774.869 ns/day 0.031 hours/ns 44.842 steps/s 2023-02-11 22:03:12,745 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020588 Performance: 775.541 ns/day 0.031 hours/ns 44.881 steps/s 2023-02-11 22:03:14,792 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020499 Performance: 776.187 ns/day 0.031 hours/ns 44.918 steps/s 2023-02-11 22:03:16,861 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020440 Performance: 776.742 ns/day 0.031 hours/ns 44.950 steps/s 2023-02-11 22:03:18,903 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.020397 Performance: 777.380 ns/day 0.031 hours/ns 44.987 steps/s 2023-02-11 22:03:19,536 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 197.15 -3116.4 21607 -24724 -24724 0.097205 0.11219 -0.039945 1.0694e+05 2023-02-11 22:03:21,616 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.020437 Performance: 775.685 ns/day 0.031 hours/ns 44.889 steps/s 2023-02-11 22:03:23,655 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020384 Performance: 776.332 ns/day 0.031 hours/ns 44.927 steps/s 2023-02-11 22:03:25,692 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.021035 Performance: 776.970 ns/day 0.031 hours/ns 44.964 steps/s 2023-02-11 22:03:27,751 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020405 Performance: 777.524 ns/day 0.031 hours/ns 44.996 steps/s 2023-02-11 22:03:29,788 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020394 Performance: 778.142 ns/day 0.031 hours/ns 45.031 steps/s 2023-02-11 22:03:30,485 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 201.67 -2556.2 22103 -24659 -24659 0.099167 0.11735 -0.043121 1.1214e+05 2023-02-11 22:03:32,522 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020634 Performance: 776.451 ns/day 0.031 hours/ns 44.933 steps/s 2023-02-11 22:03:34,563 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020429 Performance: 777.053 ns/day 0.031 hours/ns 44.968 steps/s 2023-02-11 22:03:36,631 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020346 Performance: 777.555 ns/day 0.031 hours/ns 44.997 steps/s 2023-02-11 22:03:38,688 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020380 Performance: 778.089 ns/day 0.031 hours/ns 45.028 steps/s 2023-02-11 22:03:40,726 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020383 Performance: 778.671 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-11 22:03:41,381 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 201.97 -2668 22136 -24804 -24804 0.10999 0.1247 -0.043431 1.1769e+05 2023-02-11 22:03:43,414 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020488 Performance: 777.191 ns/day 0.031 hours/ns 44.976 steps/s 2023-02-11 22:03:45,458 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020316 Performance: 777.750 ns/day 0.031 hours/ns 45.009 steps/s 2023-02-11 22:03:47,526 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020516 Performance: 778.227 ns/day 0.031 hours/ns 45.036 steps/s 2023-02-11 22:03:49,566 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.020454 Performance: 778.782 ns/day 0.031 hours/ns 45.068 steps/s 2023-02-11 22:03:51,609 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.020302 Performance: 779.321 ns/day 0.031 hours/ns 45.100 steps/s 2023-02-11 22:03:52,230 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 198.26 -3032.7 21729 -24762 -24762 0.11808 0.1293 -0.044879 1.2288e+05 2023-02-11 22:03:54,337 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020500 Performance: 777.777 ns/day 0.031 hours/ns 45.010 steps/s 2023-02-11 22:03:56,395 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.021980 Performance: 778.266 ns/day 0.031 hours/ns 45.039 steps/s 2023-02-11 22:03:58,438 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020470 Performance: 778.792 ns/day 0.031 hours/ns 45.069 steps/s 2023-02-11 22:04:00,477 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.021313 Performance: 779.324 ns/day 0.031 hours/ns 45.100 steps/s 2023-02-11 22:04:02,516 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020430 Performance: 779.846 ns/day 0.031 hours/ns 45.130 steps/s 2023-02-11 22:04:03,200 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 199.52 -2933.7 21867 -24801 -24801 0.12278 0.13269 -0.050689 1.281e+05 2023-02-11 22:04:05,273 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020391 Performance: 778.277 ns/day 0.031 hours/ns 45.039 steps/s 2023-02-11 22:04:07,337 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020345 Performance: 778.724 ns/day 0.031 hours/ns 45.065 steps/s 2023-02-11 22:04:09,379 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020386 Performance: 779.230 ns/day 0.031 hours/ns 45.094 steps/s 2023-02-11 22:04:11,418 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020277 Performance: 779.736 ns/day 0.031 hours/ns 45.124 steps/s 2023-02-11 22:04:13,457 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020344 Performance: 780.235 ns/day 0.031 hours/ns 45.153 steps/s 2023-02-11 22:04:14,078 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 199.3 -2893 21844 -24737 -24737 0.13163 0.14081 -0.057451 1.3345e+05 2023-02-11 22:04:16,150 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.021160 Performance: 778.900 ns/day 0.031 hours/ns 45.075 steps/s 2023-02-11 22:04:18,211 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020263 Performance: 779.335 ns/day 0.031 hours/ns 45.100 steps/s 2023-02-11 22:04:20,249 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020367 Performance: 779.830 ns/day 0.031 hours/ns 45.129 steps/s 2023-02-11 22:04:22,286 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.020474 Performance: 780.317 ns/day 0.031 hours/ns 45.157 steps/s 2023-02-11 22:04:24,325 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020350 Performance: 780.792 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-11 22:04:25,064 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 201.5 -2697.5 22085 -24782 -24782 0.13805 0.14786 -0.059699 1.3898e+05 2023-02-11 22:04:27,115 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020312 Performance: 779.243 ns/day 0.031 hours/ns 45.095 steps/s 2023-02-11 22:04:29,152 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.020388 Performance: 779.722 ns/day 0.031 hours/ns 45.123 steps/s 2023-02-11 22:04:31,190 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.020457 Performance: 780.195 ns/day 0.031 hours/ns 45.150 steps/s 2023-02-11 22:04:33,229 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.020428 Performance: 780.657 ns/day 0.031 hours/ns 45.177 steps/s 2023-02-11 22:04:35,267 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.020335 Performance: 781.115 ns/day 0.031 hours/ns 45.203 steps/s 2023-02-11 22:04:35,894 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 201.23 -2570.3 22056 -24626 -24626 0.14751 0.14991 -0.063851 1.4411e+05 2023-02-11 22:04:37,962 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020395 Performance: 779.864 ns/day 0.031 hours/ns 45.131 steps/s 2023-02-11 22:04:40,005 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020392 Performance: 780.309 ns/day 0.031 hours/ns 45.157 steps/s 2023-02-11 22:04:42,047 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.020482 Performance: 780.748 ns/day 0.031 hours/ns 45.182 steps/s 2023-02-11 22:04:44,089 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020322 Performance: 781.185 ns/day 0.031 hours/ns 45.207 steps/s 2023-02-11 22:04:46,130 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020371 Performance: 781.617 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-11 22:04:46,839 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 200.82 -2608.8 22010 -24619 -24619 0.15308 0.15527 -0.068347 1.4946e+05 2023-02-11 22:04:48,894 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.020364 Performance: 780.231 ns/day 0.031 hours/ns 45.152 steps/s 2023-02-11 22:04:50,938 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020398 Performance: 780.654 ns/day 0.031 hours/ns 45.177 steps/s 2023-02-11 22:04:52,984 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020582 Performance: 781.068 ns/day 0.031 hours/ns 45.201 steps/s 2023-02-11 22:04:55,028 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.020407 Performance: 781.481 ns/day 0.031 hours/ns 45.225 steps/s 2023-02-11 22:04:57,114 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020526 Performance: 781.787 ns/day 0.031 hours/ns 45.242 steps/s 2023-02-11 22:04:57,785 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 200.66 -2835.3 21993 -24828 -24828 0.15842 0.15755 -0.072385 1.5491e+05 2023-02-11 22:04:59,810 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.020452 Performance: 780.612 ns/day 0.031 hours/ns 45.174 steps/s 2023-02-11 22:05:01,855 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020389 Performance: 781.017 ns/day 0.031 hours/ns 45.198 steps/s 2023-02-11 22:05:03,898 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020422 Performance: 781.422 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-11 22:05:05,943 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020307 Performance: 781.817 ns/day 0.031 hours/ns 45.244 steps/s 2023-02-11 22:05:08,014 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.020332 Performance: 782.145 ns/day 0.031 hours/ns 45.263 steps/s 2023-02-11 22:05:08,446 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 198.75 -3048.2 21783 -24832 -24832 0.16416 0.15865 -0.074728 1.604e+05 2023-02-11 22:05:10,706 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020399 Performance: 781.014 ns/day 0.031 hours/ns 45.198 steps/s 2023-02-11 22:05:12,749 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.020407 Performance: 781.407 ns/day 0.031 hours/ns 45.220 steps/s 2023-02-11 22:05:14,792 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.020523 Performance: 781.797 ns/day 0.031 hours/ns 45.243 steps/s 2023-02-11 22:05:16,859 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020499 Performance: 782.127 ns/day 0.031 hours/ns 45.262 steps/s 2023-02-11 22:05:18,905 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020338 Performance: 782.501 ns/day 0.031 hours/ns 45.284 steps/s 2023-02-11 22:05:19,613 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 200.78 -2795.7 22006 -24801 -24801 0.16812 0.16948 -0.076347 1.6576e+05 2023-02-11 22:05:21,669 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.020350 Performance: 781.239 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 22:05:23,712 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020505 Performance: 781.621 ns/day 0.031 hours/ns 45.233 steps/s 2023-02-11 22:05:25,753 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020429 Performance: 782.000 ns/day 0.031 hours/ns 45.255 steps/s 2023-02-11 22:05:27,814 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.020439 Performance: 782.331 ns/day 0.031 hours/ns 45.274 steps/s 2023-02-11 22:05:29,856 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.020240 Performance: 782.700 ns/day 0.031 hours/ns 45.295 steps/s 2023-02-11 22:05:30,278 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 199.39 -2854.7 21854 -24709 -24709 0.17801 0.17942 -0.080043 1.7121e+05 2023-02-11 22:05:32,558 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020436 Performance: 781.613 ns/day 0.031 hours/ns 45.232 steps/s 2023-02-11 22:05:34,599 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020463 Performance: 781.984 ns/day 0.031 hours/ns 45.254 steps/s 2023-02-11 22:05:36,661 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.020441 Performance: 782.306 ns/day 0.031 hours/ns 45.272 steps/s 2023-02-11 22:05:38,705 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020411 Performance: 782.662 ns/day 0.031 hours/ns 45.293 steps/s 2023-02-11 22:05:40,749 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020444 Performance: 783.015 ns/day 0.031 hours/ns 45.313 steps/s 2023-02-11 22:05:41,537 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 201.53 -2623.5 22088 -24711 -24711 0.17982 0.18361 -0.082443 1.7667e+05 2023-02-11 22:05:43,564 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020365 Performance: 781.715 ns/day 0.031 hours/ns 45.238 steps/s 2023-02-11 22:05:45,607 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.020525 Performance: 782.071 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-11 22:05:47,673 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.020412 Performance: 782.372 ns/day 0.031 hours/ns 45.276 steps/s 2023-02-11 22:05:49,718 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020509 Performance: 782.717 ns/day 0.031 hours/ns 45.296 steps/s 2023-02-11 22:05:51,759 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.020290 Performance: 783.064 ns/day 0.031 hours/ns 45.316 steps/s 2023-02-11 22:05:52,443 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 197.88 -2939.2 21688 -24627 -24627 0.19127 0.18995 -0.080538 1.8203e+05 2023-02-11 22:05:54,495 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.020342 Performance: 781.967 ns/day 0.031 hours/ns 45.253 steps/s 2023-02-11 22:05:56,554 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020343 Performance: 782.278 ns/day 0.031 hours/ns 45.271 steps/s 2023-02-11 22:05:58,599 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.020494 Performance: 782.614 ns/day 0.031 hours/ns 45.290 steps/s 2023-02-11 22:06:00,640 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.020489 Performance: 782.954 ns/day 0.031 hours/ns 45.310 steps/s 2023-02-11 22:06:02,680 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.020431 Performance: 783.292 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-11 22:06:03,162 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 201 -2381.1 22030 -24411 -24411 0.19653 0.1978 -0.080252 1.8743e+05 2023-02-11 22:06:05,345 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020239 Performance: 782.368 ns/day 0.031 hours/ns 45.276 steps/s 2023-02-11 22:06:07,408 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020296 Performance: 782.659 ns/day 0.031 hours/ns 45.293 steps/s 2023-02-11 22:06:09,447 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020427 Performance: 782.995 ns/day 0.031 hours/ns 45.312 steps/s 2023-02-11 22:06:11,485 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.020378 Performance: 783.331 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-11 22:06:13,523 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.020349 Performance: 783.662 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-11 22:06:14,139 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 196.76 -3034.6 21565 -24600 -24600 0.20622 0.20691 -0.084729 1.929e+05 2023-02-11 22:06:16,231 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.021877 Performance: 782.676 ns/day 0.031 hours/ns 45.294 steps/s 2023-02-11 22:06:18,286 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.020405 Performance: 782.973 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-11 22:06:20,332 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020362 Performance: 783.286 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-11 22:06:22,376 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.020435 Performance: 783.599 ns/day 0.031 hours/ns 45.347 steps/s 2023-02-11 22:06:24,420 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020381 Performance: 783.908 ns/day 0.031 hours/ns 45.365 steps/s 2023-02-11 22:06:25,048 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 201.37 -2327.7 22070 -24398 -24398 0.21133 0.21373 -0.091434 1.9839e+05 2023-02-11 22:06:27,193 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.020424 Performance: 782.823 ns/day 0.031 hours/ns 45.302 steps/s 2023-02-11 22:06:29,235 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.020422 Performance: 783.136 ns/day 0.031 hours/ns 45.320 steps/s 2023-02-11 22:06:31,298 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.020435 Performance: 783.407 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-11 22:06:33,342 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.020542 Performance: 783.713 ns/day 0.031 hours/ns 45.354 steps/s 2023-02-11 22:06:35,384 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.020601 Performance: 784.016 ns/day 0.031 hours/ns 45.371 steps/s 2023-02-11 22:06:36,080 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 200.16 -2826.2 21938 -24764 -24764 0.22497 0.22131 -0.098463 2.0351e+05 2023-02-11 22:06:38,145 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.020249 Performance: 782.980 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-11 22:06:40,186 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.020300 Performance: 783.288 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-11 22:06:42,232 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.020267 Performance: 783.583 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-11 22:06:44,273 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020417 Performance: 783.883 ns/day 0.031 hours/ns 45.364 steps/s 2023-02-11 22:06:46,328 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.021836 Performance: 784.156 ns/day 0.031 hours/ns 45.379 steps/s 2023-02-11 22:06:47,030 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 205.47 -2222.5 22520 -24742 -24742 0.23504 0.22157 -0.10522 2.0884e+05 2023-02-11 22:06:49,082 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.020418 Performance: 783.158 ns/day 0.031 hours/ns 45.322 steps/s 2023-02-11 22:06:51,125 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.020506 Performance: 783.453 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-11 22:06:53,165 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.020382 Performance: 783.749 ns/day 0.031 hours/ns 45.356 steps/s 2023-02-11 22:06:55,206 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.020509 Performance: 784.043 ns/day 0.031 hours/ns 45.373 steps/s 2023-02-11 22:06:57,267 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.020224 Performance: 784.297 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-11 22:06:57,961 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 197.74 -2989.9 21672 -24662 -24662 0.24024 0.22698 -0.10481 2.1449e+05 2023-02-11 22:07:00,016 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.020224 Performance: 783.331 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-11 22:07:02,059 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.020426 Performance: 783.617 ns/day 0.031 hours/ns 45.348 steps/s 2023-02-11 22:07:04,102 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.020465 Performance: 783.902 ns/day 0.031 hours/ns 45.365 steps/s 2023-02-11 22:07:06,143 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.020399 Performance: 784.187 ns/day 0.031 hours/ns 45.381 steps/s 2023-02-11 22:07:08,203 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.021875 Performance: 784.436 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-11 22:07:08,846 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 199.21 -3002.2 21834 -24836 -24836 0.24118 0.23318 -0.10686 2.1974e+05 2023-02-11 22:07:10,893 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.020282 Performance: 783.595 ns/day 0.031 hours/ns 45.347 steps/s 2023-02-11 22:07:12,935 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.020464 Performance: 783.875 ns/day 0.031 hours/ns 45.363 steps/s 2023-02-11 22:07:14,978 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.020468 Performance: 784.150 ns/day 0.031 hours/ns 45.379 steps/s 2023-02-11 22:07:17,039 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.021735 Performance: 784.394 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-11 22:07:19,082 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.020540 Performance: 784.666 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-11 22:07:19,735 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 201.41 -2678.5 22075 -24753 -24753 0.24186 0.23847 -0.11071 2.2533e+05 2023-02-11 22:07:21,809 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.020376 Performance: 783.781 ns/day 0.031 hours/ns 45.358 steps/s 2023-02-11 22:07:23,854 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.020452 Performance: 784.049 ns/day 0.031 hours/ns 45.373 steps/s 2023-02-11 22:07:25,897 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.020574 Performance: 784.317 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-11 22:07:27,954 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.020476 Performance: 784.561 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-11 22:07:29,996 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.020460 Performance: 784.827 ns/day 0.031 hours/ns 45.418 steps/s 2023-02-11 22:07:30,654 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 197.44 -3347.1 21640 -24987 -24987 0.24843 0.24936 -0.11119 2.308e+05 2023-02-11 22:07:32,695 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.020342 Performance: 784.007 ns/day 0.031 hours/ns 45.371 steps/s 2023-02-11 22:07:34,741 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.020316 Performance: 784.266 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-11 22:07:36,803 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.020269 Performance: 784.497 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-11 22:07:38,862 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.020614 Performance: 784.730 ns/day 0.031 hours/ns 45.413 steps/s 2023-02-11 22:07:40,909 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.020603 Performance: 784.982 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-11 22:07:41,597 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 199.25 -2651.1 21838 -24489 -24489 0.25571 0.25332 -0.10797 2.3639e+05 2023-02-11 22:07:43,654 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.020439 Performance: 784.105 ns/day 0.031 hours/ns 45.376 steps/s 2023-02-11 22:07:45,696 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.020274 Performance: 784.364 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-11 22:07:47,753 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.020456 Performance: 784.597 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-11 22:07:49,803 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.020512 Performance: 784.841 ns/day 0.031 hours/ns 45.419 steps/s 2023-02-11 22:07:51,855 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.020382 Performance: 785.077 ns/day 0.031 hours/ns 45.433 steps/s 2023-02-11 22:07:52,636 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 199.32 -2880.4 21846 -24726 -24726 0.25796 0.25718 -0.11307 2.4165e+05 2023-02-11 22:07:54,665 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020400 Performance: 784.117 ns/day 0.031 hours/ns 45.377 steps/s 2023-02-11 22:07:56,726 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.020498 Performance: 784.342 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-11 22:07:58,787 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.020313 Performance: 784.563 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-11 22:08:00,833 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.020598 Performance: 784.807 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-11 22:08:02,877 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020377 Performance: 785.052 ns/day 0.031 hours/ns 45.431 steps/s 2023-02-11 22:08:03,540 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 201.31 -2581.4 22064 -24646 -24646 0.26821 0.26502 -0.1149 2.4705e+05 2023-02-11 22:08:05,808 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.020345 Performance: 783.926 ns/day 0.031 hours/ns 45.366 steps/s 2023-02-11 22:08:07,867 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020383 Performance: 784.149 ns/day 0.031 hours/ns 45.379 steps/s 2023-02-11 22:08:09,910 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020406 Performance: 784.395 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-11 22:08:11,955 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020340 Performance: 784.635 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-11 22:08:14,000 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020307 Performance: 784.874 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-11 22:08:14,553 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 198.94 -3055.9 21804 -24860 -24860 0.26925 0.27262 -0.11847 2.5249e+05 2023-02-11 22:08:16,741 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.020451 Performance: 784.060 ns/day 0.031 hours/ns 45.374 steps/s 2023-02-11 22:08:18,784 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020395 Performance: 784.302 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-11 22:08:20,830 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.020422 Performance: 784.536 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-11 22:08:22,873 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020275 Performance: 784.774 ns/day 0.031 hours/ns 45.415 steps/s 2023-02-11 22:08:24,915 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020507 Performance: 785.012 ns/day 0.031 hours/ns 45.429 steps/s 2023-02-11 22:08:25,493 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 201.1 -2690.9 22041 -24732 -24732 0.28051 0.27948 -0.12542 2.5772e+05 2023-02-11 22:08:27,612 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020420 Performance: 784.279 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-11 22:08:29,657 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020408 Performance: 784.512 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-11 22:08:31,702 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.020358 Performance: 784.743 ns/day 0.031 hours/ns 45.413 steps/s 2023-02-11 22:08:33,749 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020512 Performance: 784.970 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-11 22:08:35,793 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020446 Performance: 785.198 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-11 22:08:36,363 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 200.32 -2751.8 21955 -24707 -24707 0.28516 0.28207 -0.1282 2.6306e+05 2023-02-11 22:08:38,550 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020456 Performance: 784.393 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-11 22:08:40,594 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.020456 Performance: 784.622 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-11 22:08:42,637 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020435 Performance: 784.850 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-11 22:08:44,682 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020478 Performance: 785.075 ns/day 0.031 hours/ns 45.433 steps/s 2023-02-11 22:08:46,762 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.020456 Performance: 785.248 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-11 22:08:47,530 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 202.41 -2170.6 22184 -24355 -24355 0.29518 0.29024 -0.13155 2.6847e+05 2023-02-11 22:08:49,555 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020478 Performance: 784.407 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-11 22:08:51,602 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.020539 Performance: 784.628 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-11 22:08:53,645 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020410 Performance: 784.851 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-11 22:08:55,689 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020302 Performance: 785.073 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-11 22:08:57,750 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.020391 Performance: 785.269 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-11 22:08:58,374 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 202.14 -2523.4 22155 -24678 -24678 0.30265 0.29746 -0.13005 2.7399e+05 2023-02-11 22:09:00,472 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.020532 Performance: 784.542 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-11 22:09:02,518 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.020389 Performance: 784.759 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-11 22:09:04,566 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020520 Performance: 784.972 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-11 22:09:06,627 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.020505 Performance: 785.166 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-11 22:09:08,671 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020306 Performance: 785.382 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-11 22:09:13,038 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 201.67 -2557.7 22103 -24661 -24661 0.31262 0.3047 -0.13395 2.7954e+05 2023-02-11 22:09:15,082 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020531 Performance: 779.664 ns/day 0.031 hours/ns 45.119 steps/s 2023-02-11 22:09:17,158 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.020411 Performance: 779.852 ns/day 0.031 hours/ns 45.130 steps/s 2023-02-11 22:09:19,203 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020409 Performance: 780.081 ns/day 0.031 hours/ns 45.144 steps/s 2023-02-11 22:09:21,248 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020394 Performance: 780.308 ns/day 0.031 hours/ns 45.157 steps/s 2023-02-11 22:09:23,293 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.020304 Performance: 780.534 ns/day 0.031 hours/ns 45.170 steps/s 2023-02-11 22:09:23,980 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 196.12 -3466.3 21495 -24961 -24961 0.31969 0.30684 -0.13563 2.8486e+05 2023-02-11 22:09:26,176 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.021644 Performance: 779.648 ns/day 0.031 hours/ns 45.118 steps/s 2023-02-11 22:09:28,233 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020454 Performance: 779.858 ns/day 0.031 hours/ns 45.131 steps/s 2023-02-11 22:09:30,278 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.020352 Performance: 780.082 ns/day 0.031 hours/ns 45.144 steps/s 2023-02-11 22:09:32,322 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.020406 Performance: 780.307 ns/day 0.031 hours/ns 45.157 steps/s 2023-02-11 22:09:34,387 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.020349 Performance: 780.502 ns/day 0.031 hours/ns 45.168 steps/s 2023-02-11 22:09:35,019 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 203.43 -2459.9 22296 -24756 -24756 0.32208 0.32055 -0.13978 2.9027e+05 2023-02-11 22:09:37,253 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.020433 Performance: 779.654 ns/day 0.031 hours/ns 45.119 steps/s 2023-02-11 22:09:39,302 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020521 Performance: 779.871 ns/day 0.031 hours/ns 45.131 steps/s 2023-02-11 22:09:41,351 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020480 Performance: 780.086 ns/day 0.031 hours/ns 45.144 steps/s 2023-02-11 22:09:43,620 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020382 Performance: 780.016 ns/day 0.031 hours/ns 45.140 steps/s 2023-02-11 22:09:45,668 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.020446 Performance: 780.231 ns/day 0.031 hours/ns 45.152 steps/s 2023-02-11 22:09:46,596 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 198.46 -2699.7 21752 -24452 -24452 0.33042 0.32741 -0.14002 2.9568e+05 2023-02-11 22:09:48,653 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.020570 Performance: 779.249 ns/day 0.031 hours/ns 45.095 steps/s 2023-02-11 22:09:50,698 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.020358 Performance: 779.468 ns/day 0.031 hours/ns 45.108 steps/s 2023-02-11 22:09:52,742 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020557 Performance: 779.686 ns/day 0.031 hours/ns 45.121 steps/s 2023-02-11 22:09:54,792 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020475 Performance: 779.896 ns/day 0.031 hours/ns 45.133 steps/s 2023-02-11 22:09:56,853 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.020504 Performance: 780.090 ns/day 0.031 hours/ns 45.144 steps/s 2023-02-11 22:09:57,456 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 199.72 -2717.6 21889 -24607 -24607 0.33664 0.33162 -0.13589 3.0074e+05 2023-02-11 22:09:59,590 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.020530 Performance: 779.438 ns/day 0.031 hours/ns 45.106 steps/s 2023-02-11 22:10:01,636 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020554 Performance: 779.650 ns/day 0.031 hours/ns 45.119 steps/s 2023-02-11 22:10:03,677 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020356 Performance: 779.868 ns/day 0.031 hours/ns 45.131 steps/s 2023-02-11 22:10:05,721 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.020421 Performance: 780.081 ns/day 0.031 hours/ns 45.144 steps/s 2023-02-11 22:10:07,782 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020489 Performance: 780.273 ns/day 0.031 hours/ns 45.155 steps/s 2023-02-11 22:10:08,478 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 198.26 -2856.6 21730 -24586 -24586 0.34038 0.33644 -0.13261 3.0608e+05 2023-02-11 22:10:10,552 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.021159 Performance: 779.588 ns/day 0.031 hours/ns 45.115 steps/s 2023-02-11 22:10:12,594 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020266 Performance: 779.803 ns/day 0.031 hours/ns 45.127 steps/s 2023-02-11 22:10:14,660 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.020491 Performance: 779.985 ns/day 0.031 hours/ns 45.138 steps/s 2023-02-11 22:10:16,720 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.020411 Performance: 780.175 ns/day 0.031 hours/ns 45.149 steps/s 2023-02-11 22:10:18,776 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020527 Performance: 780.368 ns/day 0.031 hours/ns 45.160 steps/s 2023-02-11 22:10:19,553 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 199.75 -2740.6 21893 -24634 -24634 0.34198 0.34413 -0.13601 3.1144e+05 2023-02-11 22:10:21,636 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.020420 Performance: 779.587 ns/day 0.031 hours/ns 45.115 steps/s 2023-02-11 22:10:23,685 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.020492 Performance: 779.789 ns/day 0.031 hours/ns 45.127 steps/s 2023-02-11 22:10:25,731 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.020452 Performance: 779.993 ns/day 0.031 hours/ns 45.138 steps/s 2023-02-11 22:10:27,797 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020486 Performance: 780.172 ns/day 0.031 hours/ns 45.149 steps/s 2023-02-11 22:10:29,846 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020631 Performance: 780.371 ns/day 0.031 hours/ns 45.160 steps/s 2023-02-11 22:10:30,313 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 199.57 -3024.5 21873 -24898 -24898 0.34623 0.34951 -0.13671 3.1683e+05 2023-02-11 22:10:32,602 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.020505 Performance: 779.725 ns/day 0.031 hours/ns 45.123 steps/s 2023-02-11 22:10:34,651 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020341 Performance: 779.924 ns/day 0.031 hours/ns 45.134 steps/s 2023-02-11 22:10:36,710 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020523 Performance: 780.109 ns/day 0.031 hours/ns 45.145 steps/s 2023-02-11 22:10:38,756 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020369 Performance: 780.308 ns/day 0.031 hours/ns 45.157 steps/s 2023-02-11 22:10:40,800 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020289 Performance: 780.508 ns/day 0.031 hours/ns 45.168 steps/s 2023-02-11 22:10:41,489 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 200.01 -3002.3 21922 -24924 -24924 0.35172 0.35232 -0.13987 3.2231e+05 2023-02-11 22:10:43,642 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020352 Performance: 779.773 ns/day 0.031 hours/ns 45.126 steps/s 2023-02-11 22:10:45,687 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.020323 Performance: 779.972 ns/day 0.031 hours/ns 45.137 steps/s 2023-02-11 22:10:47,765 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.020565 Performance: 780.133 ns/day 0.031 hours/ns 45.147 steps/s 2023-02-11 22:10:49,811 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.020474 Performance: 780.329 ns/day 0.031 hours/ns 45.158 steps/s 2023-02-11 22:10:51,873 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020462 Performance: 780.505 ns/day 0.031 hours/ns 45.168 steps/s 2023-02-11 22:10:52,565 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 198.09 -2725.6 21711 -24436 -24436 0.3593 0.35377 -0.1477 3.2758e+05 2023-02-11 22:10:54,656 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.020363 Performance: 779.849 ns/day 0.031 hours/ns 45.130 steps/s 2023-02-11 22:10:56,723 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020500 Performance: 780.021 ns/day 0.031 hours/ns 45.140 steps/s 2023-02-11 22:10:58,791 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020483 Performance: 780.188 ns/day 0.031 hours/ns 45.150 steps/s 2023-02-11 22:11:00,841 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020499 Performance: 780.377 ns/day 0.031 hours/ns 45.161 steps/s 2023-02-11 22:11:02,888 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.020513 Performance: 780.567 ns/day 0.031 hours/ns 45.172 steps/s 2023-02-11 22:11:03,697 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 200.41 -2586.2 21966 -24552 -24552 0.36806 0.35989 -0.15064 3.3295e+05 2023-02-11 22:11:06,058 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.020377 Performance: 779.484 ns/day 0.031 hours/ns 45.109 steps/s 2023-02-11 22:11:08,135 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020459 Performance: 779.641 ns/day 0.031 hours/ns 45.118 steps/s 2023-02-11 22:11:10,184 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020344 Performance: 779.830 ns/day 0.031 hours/ns 45.129 steps/s 2023-02-11 22:11:12,232 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.020435 Performance: 780.018 ns/day 0.031 hours/ns 45.140 steps/s 2023-02-11 22:11:14,487 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020361 Performance: 779.975 ns/day 0.031 hours/ns 45.137 steps/s 2023-02-11 22:11:14,901 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 198.65 -2888 21772 -24661 -24661 0.37458 0.36939 -0.15727 3.3822e+05 2023-02-11 22:11:17,200 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020517 Performance: 779.420 ns/day 0.031 hours/ns 45.105 steps/s 2023-02-11 22:11:19,245 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020414 Performance: 779.611 ns/day 0.031 hours/ns 45.116 steps/s 2023-02-11 22:11:21,295 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020454 Performance: 779.795 ns/day 0.031 hours/ns 45.127 steps/s 2023-02-11 22:11:23,343 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020536 Performance: 779.981 ns/day 0.031 hours/ns 45.138 steps/s 2023-02-11 22:11:25,387 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020676 Performance: 780.169 ns/day 0.031 hours/ns 45.149 steps/s 2023-02-11 22:11:26,220 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 199.14 -2703.4 21826 -24530 -24530 0.38319 0.36863 -0.16241 3.4351e+05 2023-02-11 22:11:28,264 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.023239 Performance: 779.443 ns/day 0.031 hours/ns 45.107 steps/s 2023-02-11 22:11:30,312 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020565 Performance: 779.628 ns/day 0.031 hours/ns 45.117 steps/s 2023-02-11 22:11:32,358 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020322 Performance: 779.814 ns/day 0.031 hours/ns 45.128 steps/s 2023-02-11 22:11:34,408 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020455 Performance: 779.994 ns/day 0.031 hours/ns 45.139 steps/s 2023-02-11 22:11:36,472 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.020514 Performance: 780.158 ns/day 0.031 hours/ns 45.148 steps/s 2023-02-11 22:11:37,062 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 199.54 -2668.5 21870 -24539 -24539 0.38936 0.38101 -0.16588 3.4884e+05 2023-02-11 22:11:39,167 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.020551 Performance: 779.639 ns/day 0.031 hours/ns 45.118 steps/s 2023-02-11 22:11:41,215 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020452 Performance: 779.820 ns/day 0.031 hours/ns 45.128 steps/s 2023-02-11 22:11:43,266 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020475 Performance: 779.998 ns/day 0.031 hours/ns 45.139 steps/s 2023-02-11 22:11:45,312 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.020579 Performance: 780.179 ns/day 0.031 hours/ns 45.149 steps/s 2023-02-11 22:11:47,380 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020426 Performance: 780.336 ns/day 0.031 hours/ns 45.158 steps/s 2023-02-11 22:11:47,976 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 197.35 -3234.6 21630 -24865 -24865 0.38806 0.38955 -0.16723 3.5413e+05 2023-02-11 22:11:50,075 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020372 Performance: 779.824 ns/day 0.031 hours/ns 45.129 steps/s 2023-02-11 22:11:52,125 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020596 Performance: 780.000 ns/day 0.031 hours/ns 45.139 steps/s 2023-02-11 22:11:54,175 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020462 Performance: 780.175 ns/day 0.031 hours/ns 45.149 steps/s 2023-02-11 22:11:56,224 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.021825 Performance: 780.350 ns/day 0.031 hours/ns 45.159 steps/s 2023-02-11 22:11:58,281 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020653 Performance: 780.515 ns/day 0.031 hours/ns 45.169 steps/s 2023-02-11 22:11:58,885 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 199.48 -2801.5 21863 -24665 -24665 0.39382 0.38768 -0.1719 3.5958e+05 2023-02-11 22:12:00,990 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020401 Performance: 779.996 ns/day 0.031 hours/ns 45.139 steps/s 2023-02-11 22:12:03,037 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020350 Performance: 780.172 ns/day 0.031 hours/ns 45.149 steps/s 2023-02-11 22:12:05,103 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.020423 Performance: 780.328 ns/day 0.031 hours/ns 45.158 steps/s 2023-02-11 22:12:07,167 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020335 Performance: 780.484 ns/day 0.031 hours/ns 45.167 steps/s 2023-02-11 22:12:09,214 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020456 Performance: 780.657 ns/day 0.031 hours/ns 45.177 steps/s 2023-02-11 22:12:09,861 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 196.4 -3229.1 21525 -24754 -24754 0.39899 0.3945 -0.1743 3.6495e+05 2023-02-11 22:12:11,956 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020433 Performance: 780.111 ns/day 0.031 hours/ns 45.145 steps/s 2023-02-11 22:12:14,004 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020547 Performance: 780.283 ns/day 0.031 hours/ns 45.155 steps/s 2023-02-11 22:12:16,050 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.020478 Performance: 780.456 ns/day 0.031 hours/ns 45.165 steps/s 2023-02-11 22:12:18,115 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020353 Performance: 780.610 ns/day 0.031 hours/ns 45.174 steps/s 2023-02-11 22:12:20,162 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.020467 Performance: 780.780 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-11 22:12:20,977 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 201.99 -2581.1 22138 -24719 -24719 0.40833 0.40063 -0.17011 3.7045e+05 2023-02-11 22:12:23,004 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020449 Performance: 780.139 ns/day 0.031 hours/ns 45.147 steps/s 2023-02-11 22:12:25,047 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.020388 Performance: 780.314 ns/day 0.031 hours/ns 45.157 steps/s 2023-02-11 22:12:27,106 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.020323 Performance: 780.471 ns/day 0.031 hours/ns 45.166 steps/s 2023-02-11 22:12:29,151 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.020547 Performance: 780.642 ns/day 0.031 hours/ns 45.176 steps/s 2023-02-11 22:12:31,196 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.020309 Performance: 780.812 ns/day 0.031 hours/ns 45.186 steps/s 2023-02-11 22:12:31,873 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 199.77 -3075.9 21895 -24971 -24971 0.41351 0.4025 -0.17719 3.7567e+05 2023-02-11 22:12:33,902 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.020347 Performance: 780.317 ns/day 0.031 hours/ns 45.157 steps/s 2023-02-11 22:12:35,949 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.020439 Performance: 780.485 ns/day 0.031 hours/ns 45.167 steps/s 2023-02-11 22:12:38,011 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.020381 Performance: 780.636 ns/day 0.031 hours/ns 45.176 steps/s 2023-02-11 22:12:40,059 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.020557 Performance: 780.801 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-11 22:12:42,110 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020425 Performance: 780.962 ns/day 0.031 hours/ns 45.195 steps/s 2023-02-11 22:12:42,543 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 202.53 -2720 22198 -24918 -24918 0.42174 0.41061 -0.18182 3.8112e+05 2023-02-11 22:12:45,068 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020549 Performance: 780.224 ns/day 0.031 hours/ns 45.152 steps/s 2023-02-11 22:12:47,127 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.020270 Performance: 780.378 ns/day 0.031 hours/ns 45.161 steps/s 2023-02-11 22:12:49,171 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.020442 Performance: 780.545 ns/day 0.031 hours/ns 45.170 steps/s 2023-02-11 22:12:51,217 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.020354 Performance: 780.710 ns/day 0.031 hours/ns 45.180 steps/s 2023-02-11 22:12:53,262 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020354 Performance: 780.876 ns/day 0.031 hours/ns 45.190 steps/s 2023-02-11 22:12:54,324 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 198.84 -2971.3 21793 -24764 -24764 0.42837 0.41839 -0.18089 3.8647e+05 2023-02-11 22:12:56,367 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.021644 Performance: 780.004 ns/day 0.031 hours/ns 45.139 steps/s 2023-02-11 22:12:58,415 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020388 Performance: 780.167 ns/day 0.031 hours/ns 45.149 steps/s 2023-02-11 22:13:00,457 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020361 Performance: 780.335 ns/day 0.031 hours/ns 45.158 steps/s 2023-02-11 22:13:02,502 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020388 Performance: 780.499 ns/day 0.031 hours/ns 45.168 steps/s 2023-02-11 22:13:04,547 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020372 Performance: 780.662 ns/day 0.031 hours/ns 45.177 steps/s 2023-02-11 22:13:05,180 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 198.94 -2794.7 21804 -24598 -24598 0.43236 0.43193 -0.18 3.9198e+05 2023-02-11 22:13:07,311 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.020379 Performance: 780.133 ns/day 0.031 hours/ns 45.147 steps/s 2023-02-11 22:13:09,360 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.020502 Performance: 780.291 ns/day 0.031 hours/ns 45.156 steps/s 2023-02-11 22:13:11,404 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.020369 Performance: 780.455 ns/day 0.031 hours/ns 45.165 steps/s 2023-02-11 22:13:13,450 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.020428 Performance: 780.615 ns/day 0.031 hours/ns 45.174 steps/s 2023-02-11 22:13:15,498 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020403 Performance: 780.773 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-11 22:13:16,166 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 203.48 -2267.6 22302 -24570 -24570 0.44063 0.43966 -0.18487 3.9772e+05 2023-02-11 22:13:18,249 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020500 Performance: 780.262 ns/day 0.031 hours/ns 45.154 steps/s 2023-02-11 22:13:20,298 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.020419 Performance: 780.419 ns/day 0.031 hours/ns 45.163 steps/s 2023-02-11 22:13:22,348 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020531 Performance: 780.574 ns/day 0.031 hours/ns 45.172 steps/s 2023-02-11 22:13:24,397 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.020420 Performance: 780.729 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-11 22:13:26,460 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.020614 Performance: 780.871 ns/day 0.031 hours/ns 45.189 steps/s 2023-02-11 22:13:26,997 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 203.24 -2247.4 22275 -24523 -24523 0.44623 0.44532 -0.18782 4.0319e+05 2023-02-11 22:13:29,129 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020517 Performance: 780.443 ns/day 0.031 hours/ns 45.165 steps/s 2023-02-11 22:13:31,177 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020580 Performance: 780.599 ns/day 0.031 hours/ns 45.174 steps/s 2023-02-11 22:13:33,226 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020513 Performance: 780.752 ns/day 0.031 hours/ns 45.182 steps/s 2023-02-11 22:13:35,271 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.020545 Performance: 780.909 ns/day 0.031 hours/ns 45.192 steps/s 2023-02-11 22:13:37,334 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.020519 Performance: 781.048 ns/day 0.031 hours/ns 45.200 steps/s 2023-02-11 22:13:37,990 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 200.9 -2672.9 22019 -24692 -24692 0.45431 0.4568 -0.19022 4.0829e+05 2023-02-11 22:13:40,020 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.020450 Performance: 780.609 ns/day 0.031 hours/ns 45.174 steps/s 2023-02-11 22:13:42,066 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020508 Performance: 780.764 ns/day 0.031 hours/ns 45.183 steps/s 2023-02-11 22:13:44,114 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020407 Performance: 780.917 ns/day 0.031 hours/ns 45.192 steps/s 2023-02-11 22:13:46,163 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.021496 Performance: 781.067 ns/day 0.031 hours/ns 45.201 steps/s 2023-02-11 22:13:48,223 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020329 Performance: 781.207 ns/day 0.031 hours/ns 45.209 steps/s 2023-02-11 22:13:48,886 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 201.24 -2652 22056 -24708 -24708 0.46072 0.46156 -0.18993 4.135e+05 2023-02-11 22:13:50,914 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020403 Performance: 780.769 ns/day 0.031 hours/ns 45.183 steps/s 2023-02-11 22:13:52,959 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020436 Performance: 780.922 ns/day 0.031 hours/ns 45.192 steps/s 2023-02-11 22:13:55,022 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.020366 Performance: 781.058 ns/day 0.031 hours/ns 45.200 steps/s 2023-02-11 22:13:57,080 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.020397 Performance: 781.198 ns/day 0.031 hours/ns 45.208 steps/s 2023-02-11 22:13:59,124 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020514 Performance: 781.350 ns/day 0.031 hours/ns 45.217 steps/s 2023-02-11 22:13:59,822 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 200.38 -2906 21962 -24868 -24868 0.46898 0.47168 -0.19331 4.1895e+05 2023-02-11 22:14:01,930 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020458 Performance: 780.814 ns/day 0.031 hours/ns 45.186 steps/s 2023-02-11 22:14:03,977 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020450 Performance: 780.964 ns/day 0.031 hours/ns 45.195 steps/s 2023-02-11 22:14:06,023 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.020509 Performance: 781.113 ns/day 0.031 hours/ns 45.203 steps/s 2023-02-11 22:14:08,087 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020526 Performance: 781.246 ns/day 0.031 hours/ns 45.211 steps/s 2023-02-11 22:14:10,136 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020334 Performance: 781.392 ns/day 0.031 hours/ns 45.219 steps/s 2023-02-11 22:14:10,600 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 200.53 -2862.4 21978 -24840 -24840 0.4737 0.48052 -0.19475 4.2451e+05 2023-02-11 22:14:12,875 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.020500 Performance: 780.922 ns/day 0.031 hours/ns 45.192 steps/s 2023-02-11 22:14:14,924 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020498 Performance: 781.066 ns/day 0.031 hours/ns 45.201 steps/s 2023-02-11 22:14:16,986 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.020413 Performance: 781.201 ns/day 0.031 hours/ns 45.208 steps/s 2023-02-11 22:14:19,034 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020355 Performance: 781.345 ns/day 0.031 hours/ns 45.217 steps/s 2023-02-11 22:14:21,086 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020275 Performance: 781.486 ns/day 0.031 hours/ns 45.225 steps/s 2023-02-11 22:14:21,835 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 202.07 -2354.1 22147 -24501 -24501 0.47885 0.4846 -0.19479 4.301e+05 2023-02-11 22:14:23,864 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020399 Performance: 780.987 ns/day 0.031 hours/ns 45.196 steps/s 2023-02-11 22:14:25,911 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.020393 Performance: 781.132 ns/day 0.031 hours/ns 45.204 steps/s 2023-02-11 22:14:27,974 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020487 Performance: 781.263 ns/day 0.031 hours/ns 45.212 steps/s 2023-02-11 22:14:30,024 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020592 Performance: 781.405 ns/day 0.031 hours/ns 45.220 steps/s 2023-02-11 22:14:32,081 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020644 Performance: 781.539 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-11 22:14:32,831 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 204.14 -2392.9 22375 -24767 -24767 0.48795 0.49618 -0.20378 4.3556e+05 2023-02-11 22:14:34,878 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020387 Performance: 781.029 ns/day 0.031 hours/ns 45.198 steps/s 2023-02-11 22:14:36,947 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.020277 Performance: 781.154 ns/day 0.031 hours/ns 45.206 steps/s 2023-02-11 22:14:39,001 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.020480 Performance: 781.291 ns/day 0.031 hours/ns 45.214 steps/s 2023-02-11 22:14:41,057 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020485 Performance: 781.426 ns/day 0.031 hours/ns 45.221 steps/s 2023-02-11 22:14:43,117 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020530 Performance: 781.556 ns/day 0.031 hours/ns 45.229 steps/s 2023-02-11 22:14:43,896 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 202.06 -2683.7 22146 -24830 -24830 0.49732 0.50693 -0.20565 4.4088e+05 2023-02-11 22:14:46,007 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020419 Performance: 780.972 ns/day 0.031 hours/ns 45.195 steps/s 2023-02-11 22:14:48,078 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020445 Performance: 781.094 ns/day 0.031 hours/ns 45.202 steps/s 2023-02-11 22:14:50,128 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020661 Performance: 781.232 ns/day 0.031 hours/ns 45.210 steps/s 2023-02-11 22:14:52,178 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.020557 Performance: 781.371 ns/day 0.031 hours/ns 45.218 steps/s 2023-02-11 22:14:54,228 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.020670 Performance: 781.508 ns/day 0.031 hours/ns 45.226 steps/s 2023-02-11 22:14:55,060 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 202.01 -2631.8 22141 -24772 -24772 0.50339 0.51508 -0.20494 4.4652e+05 2023-02-11 22:14:57,098 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020550 Performance: 780.948 ns/day 0.031 hours/ns 45.194 steps/s 2023-02-11 22:14:59,147 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.020494 Performance: 781.087 ns/day 0.031 hours/ns 45.202 steps/s 2023-02-11 22:15:01,192 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.020438 Performance: 781.228 ns/day 0.031 hours/ns 45.210 steps/s 2023-02-11 22:15:03,255 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.020299 Performance: 781.354 ns/day 0.031 hours/ns 45.217 steps/s 2023-02-11 22:15:05,300 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020574 Performance: 781.494 ns/day 0.031 hours/ns 45.225 steps/s 2023-02-11 22:15:10,455 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 201.26 -2791.1 22059 -24850 -24850 0.50475 0.52164 -0.20694 4.5208e+05 2023-02-11 22:15:12,514 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020470 Performance: 777.317 ns/day 0.031 hours/ns 44.984 steps/s 2023-02-11 22:15:14,562 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020452 Performance: 777.462 ns/day 0.031 hours/ns 44.992 steps/s 2023-02-11 22:15:16,627 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020392 Performance: 777.593 ns/day 0.031 hours/ns 45.000 steps/s 2023-02-11 22:15:18,676 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020502 Performance: 777.735 ns/day 0.031 hours/ns 45.008 steps/s 2023-02-11 22:15:20,724 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.020378 Performance: 777.878 ns/day 0.031 hours/ns 45.016 steps/s 2023-02-11 22:15:21,415 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 200.96 -2513.8 22026 -24539 -24539 0.5123 0.52708 -0.20746 4.5747e+05 2023-02-11 22:15:23,463 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.020364 Performance: 777.453 ns/day 0.031 hours/ns 44.992 steps/s 2023-02-11 22:15:25,509 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020414 Performance: 777.598 ns/day 0.031 hours/ns 45.000 steps/s 2023-02-11 22:15:27,593 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020366 Performance: 777.711 ns/day 0.031 hours/ns 45.006 steps/s 2023-02-11 22:15:29,643 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020447 Performance: 777.852 ns/day 0.031 hours/ns 45.015 steps/s 2023-02-11 22:15:31,691 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020456 Performance: 777.992 ns/day 0.031 hours/ns 45.023 steps/s 2023-02-11 22:15:32,305 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 200.55 -2661.1 21981 -24642 -24642 0.51809 0.5299 -0.20927 4.6277e+05 2023-02-11 22:15:34,388 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.020372 Performance: 777.606 ns/day 0.031 hours/ns 45.000 steps/s 2023-02-11 22:15:36,454 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020513 Performance: 777.733 ns/day 0.031 hours/ns 45.008 steps/s 2023-02-11 22:15:38,517 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020478 Performance: 777.861 ns/day 0.031 hours/ns 45.015 steps/s 2023-02-11 22:15:40,563 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020542 Performance: 778.003 ns/day 0.031 hours/ns 45.023 steps/s 2023-02-11 22:15:42,629 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.020379 Performance: 778.127 ns/day 0.031 hours/ns 45.031 steps/s 2023-02-11 22:15:43,429 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 200.72 -2579.2 21999 -24578 -24578 0.5265 0.539 -0.20626 4.6816e+05 2023-02-11 22:15:45,614 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020380 Performance: 777.513 ns/day 0.031 hours/ns 44.995 steps/s 2023-02-11 22:15:47,680 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020507 Performance: 777.639 ns/day 0.031 hours/ns 45.002 steps/s 2023-02-11 22:15:49,744 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020553 Performance: 777.766 ns/day 0.031 hours/ns 45.010 steps/s 2023-02-11 22:15:51,792 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.020543 Performance: 777.904 ns/day 0.031 hours/ns 45.018 steps/s 2023-02-11 22:15:53,848 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.023019 Performance: 778.036 ns/day 0.031 hours/ns 45.025 steps/s 2023-02-11 22:15:54,530 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 201.91 -2445.2 22130 -24575 -24575 0.53371 0.54708 -0.20875 4.7339e+05 2023-02-11 22:15:56,600 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020644 Performance: 777.614 ns/day 0.031 hours/ns 45.001 steps/s 2023-02-11 22:15:58,649 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020494 Performance: 777.751 ns/day 0.031 hours/ns 45.009 steps/s 2023-02-11 22:16:00,712 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.020475 Performance: 777.877 ns/day 0.031 hours/ns 45.016 steps/s 2023-02-11 22:16:02,760 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.020486 Performance: 778.013 ns/day 0.031 hours/ns 45.024 steps/s 2023-02-11 22:16:04,812 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.024729 Performance: 778.146 ns/day 0.031 hours/ns 45.032 steps/s 2023-02-11 22:16:05,373 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 200.78 -2735.9 22006 -24742 -24742 0.54536 0.55607 -0.20733 4.7866e+05 2023-02-11 22:16:07,540 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.020465 Performance: 777.748 ns/day 0.031 hours/ns 45.009 steps/s 2023-02-11 22:16:09,586 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020350 Performance: 777.886 ns/day 0.031 hours/ns 45.017 steps/s 2023-02-11 22:16:11,648 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020506 Performance: 778.011 ns/day 0.031 hours/ns 45.024 steps/s 2023-02-11 22:16:13,693 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.020504 Performance: 778.148 ns/day 0.031 hours/ns 45.032 steps/s 2023-02-11 22:16:15,749 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.021560 Performance: 778.276 ns/day 0.031 hours/ns 45.039 steps/s 2023-02-11 22:16:16,446 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 200.8 -2578.8 22008 -24587 -24587 0.54925 0.56388 -0.21047 4.8415e+05 2023-02-11 22:16:18,643 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020519 Performance: 777.753 ns/day 0.031 hours/ns 45.009 steps/s 2023-02-11 22:16:20,697 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.020289 Performance: 777.883 ns/day 0.031 hours/ns 45.016 steps/s 2023-02-11 22:16:22,754 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.020530 Performance: 778.010 ns/day 0.031 hours/ns 45.024 steps/s 2023-02-11 22:16:24,801 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.020590 Performance: 778.144 ns/day 0.031 hours/ns 45.031 steps/s 2023-02-11 22:16:26,874 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.022519 Performance: 778.257 ns/day 0.031 hours/ns 45.038 steps/s 2023-02-11 22:16:27,522 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 200.72 -2978.2 21999 -24977 -24977 0.55996 0.57137 -0.21335 4.8952e+05 2023-02-11 22:16:29,553 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.020617 Performance: 777.906 ns/day 0.031 hours/ns 45.018 steps/s 2023-02-11 22:16:31,601 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.020504 Performance: 778.038 ns/day 0.031 hours/ns 45.025 steps/s 2023-02-11 22:16:33,652 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020601 Performance: 778.168 ns/day 0.031 hours/ns 45.033 steps/s 2023-02-11 22:16:35,701 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020693 Performance: 778.300 ns/day 0.031 hours/ns 45.040 steps/s 2023-02-11 22:16:37,762 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020587 Performance: 778.420 ns/day 0.031 hours/ns 45.047 steps/s 2023-02-11 22:16:38,960 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 202.34 -2399.4 22177 -24576 -24576 0.5638 0.57924 -0.21756 4.9507e+05 2023-02-11 22:16:40,991 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020451 Performance: 777.654 ns/day 0.031 hours/ns 45.003 steps/s 2023-02-11 22:16:43,037 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020375 Performance: 777.787 ns/day 0.031 hours/ns 45.011 steps/s 2023-02-11 22:16:45,084 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020392 Performance: 777.920 ns/day 0.031 hours/ns 45.018 steps/s 2023-02-11 22:16:47,145 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020671 Performance: 778.040 ns/day 0.031 hours/ns 45.025 steps/s 2023-02-11 22:16:49,188 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.020417 Performance: 778.174 ns/day 0.031 hours/ns 45.033 steps/s 2023-02-11 22:16:49,807 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 199.39 -2784.5 21854 -24638 -24638 0.56618 0.58323 -0.2178 5.0046e+05 2023-02-11 22:16:51,839 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020355 Performance: 777.851 ns/day 0.031 hours/ns 45.015 steps/s 2023-02-11 22:16:53,880 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020339 Performance: 777.986 ns/day 0.031 hours/ns 45.022 steps/s 2023-02-11 22:16:55,936 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.020546 Performance: 778.110 ns/day 0.031 hours/ns 45.030 steps/s 2023-02-11 22:16:57,991 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.020435 Performance: 778.234 ns/day 0.031 hours/ns 45.037 steps/s 2023-02-11 22:17:00,031 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.020413 Performance: 778.368 ns/day 0.031 hours/ns 45.044 steps/s 2023-02-11 22:17:00,860 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 201.33 -2449.7 22066 -24515 -24515 0.5704 0.58419 -0.2199 5.0576e+05 2023-02-11 22:17:03,037 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.020563 Performance: 777.784 ns/day 0.031 hours/ns 45.011 steps/s 2023-02-11 22:17:05,079 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020457 Performance: 777.917 ns/day 0.031 hours/ns 45.018 steps/s 2023-02-11 22:17:07,153 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020469 Performance: 778.026 ns/day 0.031 hours/ns 45.025 steps/s 2023-02-11 22:17:09,197 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020364 Performance: 778.157 ns/day 0.031 hours/ns 45.032 steps/s 2023-02-11 22:17:11,242 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020515 Performance: 778.286 ns/day 0.031 hours/ns 45.040 steps/s 2023-02-11 22:17:11,875 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 199.33 -2839.9 21847 -24687 -24687 0.57697 0.59257 -0.2215 5.1126e+05 2023-02-11 22:17:13,925 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.020466 Performance: 777.946 ns/day 0.031 hours/ns 45.020 steps/s 2023-02-11 22:17:15,970 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020414 Performance: 778.075 ns/day 0.031 hours/ns 45.028 steps/s 2023-02-11 22:17:18,047 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020335 Performance: 778.180 ns/day 0.031 hours/ns 45.034 steps/s 2023-02-11 22:17:20,093 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.020900 Performance: 778.308 ns/day 0.031 hours/ns 45.041 steps/s 2023-02-11 22:17:22,139 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020449 Performance: 778.436 ns/day 0.031 hours/ns 45.048 steps/s 2023-02-11 22:17:22,688 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 199.48 -2734.2 21864 -24598 -24598 0.5887 0.59971 -0.22116 5.1669e+05 2023-02-11 22:17:24,856 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020330 Performance: 778.073 ns/day 0.031 hours/ns 45.027 steps/s 2023-02-11 22:17:26,921 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.020317 Performance: 778.186 ns/day 0.031 hours/ns 45.034 steps/s 2023-02-11 22:17:28,984 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020364 Performance: 778.301 ns/day 0.031 hours/ns 45.041 steps/s 2023-02-11 22:17:31,030 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.020522 Performance: 778.427 ns/day 0.031 hours/ns 45.048 steps/s 2023-02-11 22:17:33,076 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020480 Performance: 778.553 ns/day 0.031 hours/ns 45.055 steps/s 2023-02-11 22:17:33,794 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 201.12 -2684.9 22043 -24728 -24728 0.59108 0.60289 -0.21842 5.2195e+05 2023-02-11 22:17:35,975 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020468 Performance: 778.063 ns/day 0.031 hours/ns 45.027 steps/s 2023-02-11 22:17:38,043 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.020393 Performance: 778.173 ns/day 0.031 hours/ns 45.033 steps/s 2023-02-11 22:17:40,108 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.020418 Performance: 778.284 ns/day 0.031 hours/ns 45.040 steps/s 2023-02-11 22:17:42,157 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020483 Performance: 778.408 ns/day 0.031 hours/ns 45.047 steps/s 2023-02-11 22:17:44,212 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020432 Performance: 778.526 ns/day 0.031 hours/ns 45.054 steps/s 2023-02-11 22:17:44,883 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 196.09 -3173.6 21491 -24665 -24665 0.59493 0.60672 -0.22375 5.2746e+05 2023-02-11 22:17:46,945 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020404 Performance: 778.159 ns/day 0.031 hours/ns 45.032 steps/s 2023-02-11 22:17:49,000 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.020286 Performance: 778.277 ns/day 0.031 hours/ns 45.039 steps/s 2023-02-11 22:17:51,076 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.020432 Performance: 778.380 ns/day 0.031 hours/ns 45.045 steps/s 2023-02-11 22:17:53,122 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020528 Performance: 778.503 ns/day 0.031 hours/ns 45.052 steps/s 2023-02-11 22:17:55,185 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.020479 Performance: 778.614 ns/day 0.031 hours/ns 45.059 steps/s 2023-02-11 22:17:55,806 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 200.49 -2565.7 21974 -24540 -24540 0.604 0.61144 -0.2223 5.3299e+05 2023-02-11 22:17:57,986 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.020364 Performance: 778.203 ns/day 0.031 hours/ns 45.035 steps/s 2023-02-11 22:18:00,051 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.020514 Performance: 778.313 ns/day 0.031 hours/ns 45.041 steps/s 2023-02-11 22:18:02,098 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020276 Performance: 778.434 ns/day 0.031 hours/ns 45.048 steps/s 2023-02-11 22:18:04,153 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020448 Performance: 778.550 ns/day 0.031 hours/ns 45.055 steps/s 2023-02-11 22:18:06,216 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.021743 Performance: 778.660 ns/day 0.031 hours/ns 45.061 steps/s 2023-02-11 22:18:06,807 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 200.46 -2588.7 21970 -24559 -24559 0.61123 0.61364 -0.22702 5.383e+05 2023-02-11 22:18:08,996 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.020582 Performance: 778.268 ns/day 0.031 hours/ns 45.039 steps/s 2023-02-11 22:18:11,053 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.020403 Performance: 778.382 ns/day 0.031 hours/ns 45.045 steps/s 2023-02-11 22:18:13,102 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020422 Performance: 778.501 ns/day 0.031 hours/ns 45.052 steps/s 2023-02-11 22:18:15,164 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020316 Performance: 778.611 ns/day 0.031 hours/ns 45.058 steps/s 2023-02-11 22:18:17,231 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020326 Performance: 778.716 ns/day 0.031 hours/ns 45.065 steps/s 2023-02-11 22:18:18,039 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 197.95 -2945.1 21695 -24640 -24640 0.61716 0.62381 -0.23205 5.4371e+05 2023-02-11 22:18:20,082 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.020369 Performance: 778.278 ns/day 0.031 hours/ns 45.039 steps/s 2023-02-11 22:18:22,131 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020508 Performance: 778.397 ns/day 0.031 hours/ns 45.046 steps/s 2023-02-11 22:18:24,202 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020650 Performance: 778.500 ns/day 0.031 hours/ns 45.052 steps/s 2023-02-11 22:18:26,270 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.021693 Performance: 778.604 ns/day 0.031 hours/ns 45.058 steps/s 2023-02-11 22:18:28,340 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.020477 Performance: 778.707 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-11 22:18:28,875 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 202.93 -2451.1 22242 -24693 -24693 0.62708 0.62971 -0.23628 5.4908e+05 2023-02-11 22:18:31,085 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.020560 Performance: 778.346 ns/day 0.031 hours/ns 45.043 steps/s 2023-02-11 22:18:33,149 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020446 Performance: 778.453 ns/day 0.031 hours/ns 45.049 steps/s 2023-02-11 22:18:35,210 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.020568 Performance: 778.561 ns/day 0.031 hours/ns 45.056 steps/s 2023-02-11 22:18:37,277 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020523 Performance: 778.665 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-11 22:18:39,337 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020474 Performance: 778.774 ns/day 0.031 hours/ns 45.068 steps/s 2023-02-11 22:18:40,253 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 201.99 -2790.6 22138 -24929 -24929 0.63577 0.63508 -0.23434 5.5453e+05 2023-02-11 22:18:42,284 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.020406 Performance: 778.279 ns/day 0.031 hours/ns 45.039 steps/s 2023-02-11 22:18:44,351 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.020493 Performance: 778.383 ns/day 0.031 hours/ns 45.045 steps/s 2023-02-11 22:18:46,430 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020467 Performance: 778.478 ns/day 0.031 hours/ns 45.051 steps/s 2023-02-11 22:18:48,493 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020394 Performance: 778.584 ns/day 0.031 hours/ns 45.057 steps/s 2023-02-11 22:18:50,546 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.020232 Performance: 778.696 ns/day 0.031 hours/ns 45.063 steps/s 2023-02-11 22:18:52,816 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 198.99 -2910.5 21810 -24720 -24720 0.64326 0.63969 -0.23608 5.5995e+05 2023-02-11 22:18:54,848 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020557 Performance: 777.296 ns/day 0.031 hours/ns 44.982 steps/s 2023-02-11 22:18:56,911 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020397 Performance: 777.403 ns/day 0.031 hours/ns 44.989 steps/s 2023-02-11 22:18:58,977 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020556 Performance: 777.509 ns/day 0.031 hours/ns 44.995 steps/s 2023-02-11 22:19:01,026 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020340 Performance: 777.624 ns/day 0.031 hours/ns 45.001 steps/s 2023-02-11 22:19:03,094 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020650 Performance: 777.727 ns/day 0.031 hours/ns 45.007 steps/s 2023-02-11 22:19:03,593 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 199.6 -2861.5 21877 -24738 -24738 0.64834 0.64339 -0.23562 5.6546e+05 2023-02-11 22:19:05,897 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.020330 Performance: 777.340 ns/day 0.031 hours/ns 44.985 steps/s 2023-02-11 22:19:07,974 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020462 Performance: 777.437 ns/day 0.031 hours/ns 44.991 steps/s 2023-02-11 22:19:10,020 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.020541 Performance: 777.554 ns/day 0.031 hours/ns 44.997 steps/s 2023-02-11 22:19:12,069 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.020577 Performance: 777.669 ns/day 0.031 hours/ns 45.004 steps/s 2023-02-11 22:19:14,135 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.020407 Performance: 777.772 ns/day 0.031 hours/ns 45.010 steps/s 2023-02-11 22:19:14,815 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 198.42 -2748.6 21747 -24496 -24496 0.6531 0.64891 -0.24443 5.7104e+05 2023-02-11 22:19:16,979 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.020493 Performance: 777.362 ns/day 0.031 hours/ns 44.986 steps/s 2023-02-11 22:19:19,032 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020485 Performance: 777.474 ns/day 0.031 hours/ns 44.993 steps/s 2023-02-11 22:19:21,080 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020306 Performance: 777.588 ns/day 0.031 hours/ns 44.999 steps/s 2023-02-11 22:19:23,133 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020567 Performance: 777.699 ns/day 0.031 hours/ns 45.006 steps/s 2023-02-11 22:19:25,181 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.020588 Performance: 777.813 ns/day 0.031 hours/ns 45.012 steps/s 2023-02-11 22:19:25,683 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 196.56 -3155.4 21543 -24698 -24698 0.65684 0.65668 -0.24668 5.7647e+05 2023-02-11 22:19:28,019 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020358 Performance: 777.410 ns/day 0.031 hours/ns 44.989 steps/s 2023-02-11 22:19:30,068 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020628 Performance: 777.524 ns/day 0.031 hours/ns 44.996 steps/s 2023-02-11 22:19:32,118 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020668 Performance: 777.636 ns/day 0.031 hours/ns 45.002 steps/s 2023-02-11 22:19:34,233 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.020427 Performance: 777.705 ns/day 0.031 hours/ns 45.006 steps/s 2023-02-11 22:19:36,291 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.021716 Performance: 777.812 ns/day 0.031 hours/ns 45.012 steps/s 2023-02-11 22:19:37,049 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 200.74 -2734 22001 -24735 -24735 0.66472 0.66442 -0.24685 5.8167e+05 2023-02-11 22:19:39,216 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020621 Performance: 777.357 ns/day 0.031 hours/ns 44.986 steps/s 2023-02-11 22:19:41,280 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020505 Performance: 777.459 ns/day 0.031 hours/ns 44.992 steps/s 2023-02-11 22:19:43,332 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020536 Performance: 777.569 ns/day 0.031 hours/ns 44.998 steps/s 2023-02-11 22:19:45,378 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.020283 Performance: 777.682 ns/day 0.031 hours/ns 45.005 steps/s 2023-02-11 22:19:47,442 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.020499 Performance: 777.784 ns/day 0.031 hours/ns 45.011 steps/s 2023-02-11 22:19:48,006 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 197.53 -3054.8 21650 -24704 -24704 0.67186 0.67272 -0.24674 5.872e+05 2023-02-11 22:19:50,168 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020284 Performance: 777.461 ns/day 0.031 hours/ns 44.992 steps/s 2023-02-11 22:19:52,213 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020524 Performance: 777.574 ns/day 0.031 hours/ns 44.999 steps/s 2023-02-11 22:19:54,260 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.020570 Performance: 777.687 ns/day 0.031 hours/ns 45.005 steps/s 2023-02-11 22:19:56,314 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.021622 Performance: 777.793 ns/day 0.031 hours/ns 45.011 steps/s 2023-02-11 22:19:58,363 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020445 Performance: 777.904 ns/day 0.031 hours/ns 45.018 steps/s 2023-02-11 22:19:59,086 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 197.17 -3034 21611 -24645 -24645 0.67531 0.67718 -0.25046 5.9273e+05 2023-02-11 22:20:01,135 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.020505 Performance: 777.554 ns/day 0.031 hours/ns 44.997 steps/s 2023-02-11 22:20:03,183 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.020504 Performance: 777.664 ns/day 0.031 hours/ns 45.004 steps/s 2023-02-11 22:20:05,229 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020386 Performance: 777.776 ns/day 0.031 hours/ns 45.010 steps/s 2023-02-11 22:20:07,289 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020436 Performance: 777.878 ns/day 0.031 hours/ns 45.016 steps/s 2023-02-11 22:20:09,335 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020446 Performance: 777.988 ns/day 0.031 hours/ns 45.022 steps/s 2023-02-11 22:20:09,921 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 202.23 -2434 22165 -24599 -24599 0.68381 0.68511 -0.24672 5.9832e+05 2023-02-11 22:20:12,099 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020448 Performance: 777.647 ns/day 0.031 hours/ns 45.003 steps/s 2023-02-11 22:20:14,144 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020380 Performance: 777.758 ns/day 0.031 hours/ns 45.009 steps/s 2023-02-11 22:20:16,195 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.021777 Performance: 777.865 ns/day 0.031 hours/ns 45.015 steps/s 2023-02-11 22:20:18,251 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020457 Performance: 777.969 ns/day 0.031 hours/ns 45.021 steps/s 2023-02-11 22:20:20,295 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020359 Performance: 778.080 ns/day 0.031 hours/ns 45.028 steps/s 2023-02-11 22:20:21,195 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 198.47 -2937.2 21753 -24690 -24690 0.68721 0.68958 -0.24295 6.0361e+05 2023-02-11 22:20:23,232 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020396 Performance: 777.633 ns/day 0.031 hours/ns 45.002 steps/s 2023-02-11 22:20:25,279 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020422 Performance: 777.742 ns/day 0.031 hours/ns 45.008 steps/s 2023-02-11 22:20:27,341 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020629 Performance: 777.841 ns/day 0.031 hours/ns 45.014 steps/s 2023-02-11 22:20:29,389 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020470 Performance: 777.949 ns/day 0.031 hours/ns 45.020 steps/s 2023-02-11 22:20:31,438 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020442 Performance: 778.055 ns/day 0.031 hours/ns 45.026 steps/s 2023-02-11 22:20:32,036 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 202.14 -2276.1 22155 -24431 -24431 0.69251 0.69572 -0.24287 6.0896e+05 2023-02-11 22:20:34,226 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.020487 Performance: 777.705 ns/day 0.031 hours/ns 45.006 steps/s 2023-02-11 22:20:36,281 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.021662 Performance: 777.808 ns/day 0.031 hours/ns 45.012 steps/s 2023-02-11 22:20:38,337 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020615 Performance: 777.910 ns/day 0.031 hours/ns 45.018 steps/s 2023-02-11 22:20:40,385 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020347 Performance: 778.017 ns/day 0.031 hours/ns 45.024 steps/s 2023-02-11 22:20:42,434 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020444 Performance: 778.123 ns/day 0.031 hours/ns 45.030 steps/s 2023-02-11 22:20:43,161 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 200.69 -2677.7 21996 -24674 -24674 0.69474 0.70433 -0.24672 6.142e+05 2023-02-11 22:20:45,228 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.020522 Performance: 777.771 ns/day 0.031 hours/ns 45.010 steps/s 2023-02-11 22:20:47,287 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020487 Performance: 777.870 ns/day 0.031 hours/ns 45.016 steps/s 2023-02-11 22:20:49,336 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020485 Performance: 777.976 ns/day 0.031 hours/ns 45.022 steps/s 2023-02-11 22:20:51,419 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020557 Performance: 778.060 ns/day 0.031 hours/ns 45.027 steps/s 2023-02-11 22:20:53,462 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.020432 Performance: 778.169 ns/day 0.031 hours/ns 45.033 steps/s 2023-02-11 22:20:53,991 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 198.27 -2833.1 21731 -24564 -24564 0.7008 0.71547 -0.24737 6.1956e+05 2023-02-11 22:20:56,309 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.021507 Performance: 777.788 ns/day 0.031 hours/ns 45.011 steps/s 2023-02-11 22:20:58,356 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020436 Performance: 777.893 ns/day 0.031 hours/ns 45.017 steps/s 2023-02-11 22:21:00,403 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020367 Performance: 777.999 ns/day 0.031 hours/ns 45.023 steps/s 2023-02-11 22:21:02,447 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020320 Performance: 778.106 ns/day 0.031 hours/ns 45.029 steps/s 2023-02-11 22:21:04,493 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020412 Performance: 778.212 ns/day 0.031 hours/ns 45.035 steps/s 2023-02-11 22:21:05,145 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 199.44 -2807.1 21859 -24666 -24666 0.71078 0.7237 -0.25102 6.2498e+05 2023-02-11 22:21:07,389 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.020739 Performance: 777.805 ns/day 0.031 hours/ns 45.012 steps/s 2023-02-11 22:21:09,434 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020389 Performance: 777.911 ns/day 0.031 hours/ns 45.018 steps/s 2023-02-11 22:21:11,479 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.020579 Performance: 778.017 ns/day 0.031 hours/ns 45.024 steps/s 2023-02-11 22:21:13,526 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.020410 Performance: 778.121 ns/day 0.031 hours/ns 45.030 steps/s 2023-02-11 22:21:15,572 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.020360 Performance: 778.226 ns/day 0.031 hours/ns 45.036 steps/s 2023-02-11 22:21:16,424 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 199.42 -2764.8 21856 -24621 -24621 0.71659 0.72918 -0.25169 6.3038e+05 2023-02-11 22:21:18,512 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.020550 Performance: 777.795 ns/day 0.031 hours/ns 45.011 steps/s 2023-02-11 22:21:20,558 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020622 Performance: 777.901 ns/day 0.031 hours/ns 45.017 steps/s 2023-02-11 22:21:22,613 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020612 Performance: 778.000 ns/day 0.031 hours/ns 45.023 steps/s 2023-02-11 22:21:24,669 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020677 Performance: 778.098 ns/day 0.031 hours/ns 45.029 steps/s 2023-02-11 22:21:26,731 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020338 Performance: 778.192 ns/day 0.031 hours/ns 45.034 steps/s 2023-02-11 22:21:27,369 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 201.16 -2598.3 22048 -24646 -24646 0.71901 0.73065 -0.25041 6.3566e+05 2023-02-11 22:21:29,545 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020466 Performance: 777.841 ns/day 0.031 hours/ns 45.014 steps/s 2023-02-11 22:21:31,600 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.020535 Performance: 777.939 ns/day 0.031 hours/ns 45.020 steps/s 2023-02-11 22:21:33,656 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020512 Performance: 778.037 ns/day 0.031 hours/ns 45.025 steps/s 2023-02-11 22:21:35,710 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020494 Performance: 778.135 ns/day 0.031 hours/ns 45.031 steps/s 2023-02-11 22:21:37,771 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020623 Performance: 778.229 ns/day 0.031 hours/ns 45.036 steps/s 2023-02-11 22:21:38,601 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 200.61 -2757 21987 -24744 -24744 0.72427 0.73557 -0.25763 6.4118e+05 2023-02-11 22:21:40,628 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020439 Performance: 777.855 ns/day 0.031 hours/ns 45.015 steps/s 2023-02-11 22:21:42,675 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020414 Performance: 777.957 ns/day 0.031 hours/ns 45.021 steps/s 2023-02-11 22:21:44,724 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020503 Performance: 778.058 ns/day 0.031 hours/ns 45.027 steps/s 2023-02-11 22:21:46,784 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020418 Performance: 778.152 ns/day 0.031 hours/ns 45.032 steps/s 2023-02-11 22:21:48,829 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.020518 Performance: 778.255 ns/day 0.031 hours/ns 45.038 steps/s 2023-02-11 22:21:49,539 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 199.92 -2816.1 21911 -24727 -24727 0.72966 0.74441 -0.25998 6.4643e+05 2023-02-11 22:21:51,585 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020294 Performance: 777.943 ns/day 0.031 hours/ns 45.020 steps/s 2023-02-11 22:21:53,630 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.020423 Performance: 778.045 ns/day 0.031 hours/ns 45.026 steps/s 2023-02-11 22:21:55,677 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020506 Performance: 778.146 ns/day 0.031 hours/ns 45.032 steps/s 2023-02-11 22:21:57,738 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.020320 Performance: 778.239 ns/day 0.031 hours/ns 45.037 steps/s 2023-02-11 22:21:59,785 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020336 Performance: 778.339 ns/day 0.031 hours/ns 45.043 steps/s 2023-02-11 22:22:00,383 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 200.85 -2745.3 22013 -24758 -24758 0.73813 0.75509 -0.26093 6.5165e+05 2023-02-11 22:22:02,519 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020473 Performance: 778.042 ns/day 0.031 hours/ns 45.026 steps/s 2023-02-11 22:22:04,566 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020454 Performance: 778.142 ns/day 0.031 hours/ns 45.031 steps/s 2023-02-11 22:22:06,625 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020440 Performance: 778.235 ns/day 0.031 hours/ns 45.037 steps/s 2023-02-11 22:22:08,691 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020530 Performance: 778.325 ns/day 0.031 hours/ns 45.042 steps/s 2023-02-11 22:22:10,739 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.020563 Performance: 778.424 ns/day 0.031 hours/ns 45.048 steps/s 2023-02-11 22:22:11,364 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 199.87 -2779.2 21906 -24686 -24686 0.74858 0.75652 -0.26257 6.5723e+05 2023-02-11 22:22:13,439 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.020431 Performance: 778.148 ns/day 0.031 hours/ns 45.032 steps/s 2023-02-11 22:22:15,483 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.020380 Performance: 778.249 ns/day 0.031 hours/ns 45.038 steps/s 2023-02-11 22:22:17,541 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020461 Performance: 778.342 ns/day 0.031 hours/ns 45.043 steps/s 2023-02-11 22:22:19,582 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020439 Performance: 778.444 ns/day 0.031 hours/ns 45.049 steps/s 2023-02-11 22:22:21,623 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.020374 Performance: 778.546 ns/day 0.031 hours/ns 45.055 steps/s 2023-02-11 22:22:22,158 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 197.17 -2926.1 21610 -24536 -24536 0.75498 0.7654 -0.26558 6.6267e+05 2023-02-11 22:22:24,350 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.020400 Performance: 778.257 ns/day 0.031 hours/ns 45.038 steps/s 2023-02-11 22:22:26,408 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020566 Performance: 778.350 ns/day 0.031 hours/ns 45.043 steps/s 2023-02-11 22:22:28,451 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020380 Performance: 778.450 ns/day 0.031 hours/ns 45.049 steps/s 2023-02-11 22:22:30,492 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.020421 Performance: 778.551 ns/day 0.031 hours/ns 45.055 steps/s 2023-02-11 22:22:32,533 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020334 Performance: 778.653 ns/day 0.031 hours/ns 45.061 steps/s 2023-02-11 22:22:33,230 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 202.82 -2277.2 22230 -24507 -24507 0.75715 0.76964 -0.26235 6.6785e+05 2023-02-11 22:22:35,413 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.020457 Performance: 778.279 ns/day 0.031 hours/ns 45.039 steps/s 2023-02-11 22:22:37,473 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020444 Performance: 778.370 ns/day 0.031 hours/ns 45.045 steps/s 2023-02-11 22:22:39,519 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020500 Performance: 778.468 ns/day 0.031 hours/ns 45.050 steps/s 2023-02-11 22:22:41,564 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.020525 Performance: 778.566 ns/day 0.031 hours/ns 45.056 steps/s 2023-02-11 22:22:43,614 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.020327 Performance: 778.661 ns/day 0.031 hours/ns 45.061 steps/s 2023-02-11 22:22:44,255 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 199.29 -2852.1 21842 -24694 -24694 0.7635 0.77551 -0.26379 6.7308e+05 2023-02-11 22:22:46,350 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.021543 Performance: 778.371 ns/day 0.031 hours/ns 45.045 steps/s 2023-02-11 22:22:48,397 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.021074 Performance: 778.468 ns/day 0.031 hours/ns 45.050 steps/s 2023-02-11 22:22:50,440 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020334 Performance: 778.567 ns/day 0.031 hours/ns 45.056 steps/s 2023-02-11 22:22:52,485 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020396 Performance: 778.664 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-11 22:22:54,531 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020583 Performance: 778.760 ns/day 0.031 hours/ns 45.067 steps/s 2023-02-11 22:22:55,442 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 197.97 -3061.7 21697 -24759 -24759 0.76879 0.78237 -0.26135 6.7852e+05 2023-02-11 22:22:57,489 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020407 Performance: 778.350 ns/day 0.031 hours/ns 45.043 steps/s 2023-02-11 22:22:59,536 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.020346 Performance: 778.446 ns/day 0.031 hours/ns 45.049 steps/s 2023-02-11 22:23:01,581 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.020433 Performance: 778.543 ns/day 0.031 hours/ns 45.055 steps/s 2023-02-11 22:23:03,627 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.020367 Performance: 778.639 ns/day 0.031 hours/ns 45.060 steps/s 2023-02-11 22:23:05,675 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020511 Performance: 778.733 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-11 22:23:06,540 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 196.69 -3200.9 21557 -24758 -24758 0.77656 0.78606 -0.26539 6.8399e+05 2023-02-11 22:23:08,651 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020425 Performance: 778.316 ns/day 0.031 hours/ns 45.041 steps/s 2023-02-11 22:23:10,698 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.022061 Performance: 778.411 ns/day 0.031 hours/ns 45.047 steps/s 2023-02-11 22:23:12,743 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020527 Performance: 778.507 ns/day 0.031 hours/ns 45.053 steps/s 2023-02-11 22:23:14,787 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.020375 Performance: 778.604 ns/day 0.031 hours/ns 45.058 steps/s 2023-02-11 22:23:16,845 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020275 Performance: 778.692 ns/day 0.031 hours/ns 45.063 steps/s 2023-02-11 22:23:17,659 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 202.42 -2785.4 22185 -24971 -24971 0.78507 0.79566 -0.26363 6.8945e+05 2023-02-11 22:23:19,689 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020432 Performance: 778.351 ns/day 0.031 hours/ns 45.043 steps/s 2023-02-11 22:23:21,734 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020442 Performance: 778.446 ns/day 0.031 hours/ns 45.049 steps/s 2023-02-11 22:23:23,793 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020558 Performance: 778.534 ns/day 0.031 hours/ns 45.054 steps/s 2023-02-11 22:23:25,837 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.020427 Performance: 778.629 ns/day 0.031 hours/ns 45.060 steps/s 2023-02-11 22:23:27,914 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020376 Performance: 778.707 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-11 22:23:28,735 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 12900 199.44 -2912 21859 -24771 -24771 0.78907 0.80225 -0.26333 6.9514e+05 2023-02-11 22:23:30,768 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.020309 Performance: 778.362 ns/day 0.031 hours/ns 45.044 steps/s 2023-02-11 22:23:32,825 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020380 Performance: 778.450 ns/day 0.031 hours/ns 45.049 steps/s 2023-02-11 22:23:34,863 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020300 Performance: 778.549 ns/day 0.031 hours/ns 45.055 steps/s 2023-02-11 22:23:36,922 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020376 Performance: 778.636 ns/day 0.031 hours/ns 45.060 steps/s 2023-02-11 22:23:38,982 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020333 Performance: 778.721 ns/day 0.031 hours/ns 45.065 steps/s 2023-02-11 22:23:39,799 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 198.43 -3030.6 21748 -24778 -24778 0.7914 0.81029 -0.26561 7.0058e+05 2023-02-11 22:23:41,830 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.020417 Performance: 778.383 ns/day 0.031 hours/ns 45.045 steps/s 2023-02-11 22:23:43,877 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020513 Performance: 778.476 ns/day 0.031 hours/ns 45.051 steps/s 2023-02-11 22:23:45,920 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.020620 Performance: 778.571 ns/day 0.031 hours/ns 45.056 steps/s 2023-02-11 22:23:47,983 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.020475 Performance: 778.654 ns/day 0.031 hours/ns 45.061 steps/s 2023-02-11 22:23:50,029 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.020429 Performance: 778.747 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-11 22:23:51,203 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 199.28 -2941.3 21842 -24783 -24783 0.79524 0.81631 -0.26131 7.0609e+05 2023-02-11 22:23:53,330 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020363 Performance: 778.169 ns/day 0.031 hours/ns 45.033 steps/s 2023-02-11 22:23:55,378 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020468 Performance: 778.261 ns/day 0.031 hours/ns 45.038 steps/s 2023-02-11 22:23:57,448 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020474 Performance: 778.341 ns/day 0.031 hours/ns 45.043 steps/s 2023-02-11 22:23:59,497 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020426 Performance: 778.432 ns/day 0.031 hours/ns 45.048 steps/s 2023-02-11 22:24:01,543 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020623 Performance: 778.524 ns/day 0.031 hours/ns 45.053 steps/s 2023-02-11 22:24:02,300 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 201.43 -2516.7 22077 -24593 -24593 0.79311 0.8165 -0.25982 7.1167e+05 2023-02-11 22:24:04,346 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020407 Performance: 778.215 ns/day 0.031 hours/ns 45.036 steps/s 2023-02-11 22:24:06,409 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.020594 Performance: 778.298 ns/day 0.031 hours/ns 45.040 steps/s 2023-02-11 22:24:08,456 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020326 Performance: 778.390 ns/day 0.031 hours/ns 45.046 steps/s 2023-02-11 22:24:10,504 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.020391 Performance: 778.480 ns/day 0.031 hours/ns 45.051 steps/s 2023-02-11 22:24:12,554 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020398 Performance: 778.570 ns/day 0.031 hours/ns 45.056 steps/s 2023-02-11 22:24:13,225 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 200.27 -2802.2 21950 -24752 -24752 0.79883 0.82008 -0.26394 7.1725e+05 2023-02-11 22:24:15,398 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020463 Performance: 778.241 ns/day 0.031 hours/ns 45.037 steps/s 2023-02-11 22:24:17,458 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.020406 Performance: 778.325 ns/day 0.031 hours/ns 45.042 steps/s 2023-02-11 22:24:19,503 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020505 Performance: 778.417 ns/day 0.031 hours/ns 45.047 steps/s 2023-02-11 22:24:21,550 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.020479 Performance: 778.508 ns/day 0.031 hours/ns 45.053 steps/s 2023-02-11 22:24:23,599 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020463 Performance: 778.598 ns/day 0.031 hours/ns 45.058 steps/s 2023-02-11 22:24:24,383 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 201.14 -2675.9 22045 -24721 -24721 0.80618 0.82549 -0.2684 7.2233e+05 2023-02-11 22:24:26,624 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020399 Performance: 778.176 ns/day 0.031 hours/ns 45.033 steps/s 2023-02-11 22:24:28,673 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.020425 Performance: 778.266 ns/day 0.031 hours/ns 45.039 steps/s 2023-02-11 22:24:30,723 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.020455 Performance: 778.355 ns/day 0.031 hours/ns 45.044 steps/s 2023-02-11 22:24:32,771 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.020400 Performance: 778.444 ns/day 0.031 hours/ns 45.049 steps/s 2023-02-11 22:24:34,818 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.020545 Performance: 778.534 ns/day 0.031 hours/ns 45.054 steps/s 2023-02-11 22:24:35,971 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 198.82 -2902.7 21790 -24693 -24693 0.8124 0.83395 -0.26592 7.2755e+05 2023-02-11 22:24:38,025 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020451 Performance: 778.022 ns/day 0.031 hours/ns 45.024 steps/s 2023-02-11 22:24:40,073 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020686 Performance: 778.112 ns/day 0.031 hours/ns 45.030 steps/s 2023-02-11 22:24:42,118 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020489 Performance: 778.202 ns/day 0.031 hours/ns 45.035 steps/s 2023-02-11 22:24:44,165 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020588 Performance: 778.292 ns/day 0.031 hours/ns 45.040 steps/s 2023-02-11 22:24:46,219 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.021643 Performance: 778.378 ns/day 0.031 hours/ns 45.045 steps/s 2023-02-11 22:24:46,917 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 201.01 -2687.4 22030 -24718 -24718 0.81778 0.83544 -0.27487 7.3305e+05 2023-02-11 22:24:49,085 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020497 Performance: 778.045 ns/day 0.031 hours/ns 45.026 steps/s 2023-02-11 22:24:51,132 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.020272 Performance: 778.134 ns/day 0.031 hours/ns 45.031 steps/s 2023-02-11 22:24:53,175 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.020444 Performance: 778.226 ns/day 0.031 hours/ns 45.036 steps/s 2023-02-11 22:24:55,218 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.020376 Performance: 778.316 ns/day 0.031 hours/ns 45.041 steps/s 2023-02-11 22:24:57,281 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.020454 Performance: 778.397 ns/day 0.031 hours/ns 45.046 steps/s 2023-02-11 22:24:57,963 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 193.64 -3607.1 21224 -24831 -24831 0.82496 0.84313 -0.28223 7.3837e+05 2023-02-11 22:25:00,041 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020519 Performance: 778.121 ns/day 0.031 hours/ns 45.030 steps/s 2023-02-11 22:25:02,090 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020391 Performance: 778.209 ns/day 0.031 hours/ns 45.035 steps/s 2023-02-11 22:25:04,137 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.020599 Performance: 778.297 ns/day 0.031 hours/ns 45.040 steps/s 2023-02-11 22:25:06,187 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.021789 Performance: 778.384 ns/day 0.031 hours/ns 45.045 steps/s 2023-02-11 22:25:08,247 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020442 Performance: 778.465 ns/day 0.031 hours/ns 45.050 steps/s 2023-02-11 22:25:08,893 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 202.23 -2668.5 22165 -24833 -24833 0.83101 0.84889 -0.28009 7.4362e+05 2023-02-11 22:25:11,086 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020436 Performance: 778.151 ns/day 0.031 hours/ns 45.032 steps/s 2023-02-11 22:25:13,133 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.020528 Performance: 778.239 ns/day 0.031 hours/ns 45.037 steps/s 2023-02-11 22:25:15,181 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020466 Performance: 778.326 ns/day 0.031 hours/ns 45.042 steps/s 2023-02-11 22:25:17,266 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.020845 Performance: 778.394 ns/day 0.031 hours/ns 45.046 steps/s 2023-02-11 22:25:19,348 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020348 Performance: 778.464 ns/day 0.031 hours/ns 45.050 steps/s 2023-02-11 22:25:20,139 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 200.59 -2738.7 21985 -24724 -24724 0.83435 0.85193 -0.28299 7.4889e+05 2023-02-11 22:25:22,292 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.020296 Performance: 778.099 ns/day 0.031 hours/ns 45.029 steps/s 2023-02-11 22:25:24,332 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.020473 Performance: 778.190 ns/day 0.031 hours/ns 45.034 steps/s 2023-02-11 22:25:26,393 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020986 Performance: 778.270 ns/day 0.031 hours/ns 45.039 steps/s 2023-02-11 22:25:28,438 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.021517 Performance: 778.358 ns/day 0.031 hours/ns 45.044 steps/s 2023-02-11 22:25:30,480 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020392 Performance: 778.447 ns/day 0.031 hours/ns 45.049 steps/s 2023-02-11 22:25:31,283 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 200.23 -2729.9 21945 -24675 -24675 0.83826 0.85447 -0.29095 7.5454e+05 2023-02-11 22:25:33,683 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020409 Performance: 777.956 ns/day 0.031 hours/ns 45.021 steps/s 2023-02-11 22:25:35,726 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020462 Performance: 778.045 ns/day 0.031 hours/ns 45.026 steps/s 2023-02-11 22:25:37,787 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.020381 Performance: 778.124 ns/day 0.031 hours/ns 45.030 steps/s 2023-02-11 22:25:39,830 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020448 Performance: 778.213 ns/day 0.031 hours/ns 45.035 steps/s 2023-02-11 22:25:41,875 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020459 Performance: 778.300 ns/day 0.031 hours/ns 45.041 steps/s 2023-02-11 22:25:42,367 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 199.32 -2857.2 21846 -24703 -24703 0.8463 0.8602 -0.28847 7.6003e+05 2023-02-11 22:25:44,557 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020435 Performance: 778.071 ns/day 0.031 hours/ns 45.027 steps/s 2023-02-11 22:25:46,615 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020472 Performance: 778.152 ns/day 0.031 hours/ns 45.032 steps/s 2023-02-11 22:25:48,680 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.020343 Performance: 778.229 ns/day 0.031 hours/ns 45.036 steps/s 2023-02-11 22:25:50,725 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020267 Performance: 778.315 ns/day 0.031 hours/ns 45.041 steps/s 2023-02-11 22:25:52,768 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.020296 Performance: 778.403 ns/day 0.031 hours/ns 45.046 steps/s 2023-02-11 22:25:53,596 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 202.34 -2795.6 22177 -24972 -24972 0.85386 0.86199 -0.29666 7.6521e+05 2023-02-11 22:25:55,655 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.020481 Performance: 778.074 ns/day 0.031 hours/ns 45.027 steps/s 2023-02-11 22:25:57,717 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020407 Performance: 778.152 ns/day 0.031 hours/ns 45.032 steps/s 2023-02-11 22:25:59,762 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020220 Performance: 778.239 ns/day 0.031 hours/ns 45.037 steps/s 2023-02-11 22:26:01,807 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020401 Performance: 778.325 ns/day 0.031 hours/ns 45.042 steps/s 2023-02-11 22:26:03,852 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020600 Performance: 778.411 ns/day 0.031 hours/ns 45.047 steps/s 2023-02-11 22:26:04,626 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 199.72 -2966.7 21889 -24856 -24856 0.86222 0.87039 -0.30219 7.7075e+05 2023-02-11 22:26:07,107 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020473 Performance: 777.904 ns/day 0.031 hours/ns 45.018 steps/s 2023-02-11 22:26:09,652 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020584 Performance: 777.750 ns/day 0.031 hours/ns 45.009 steps/s 2023-02-11 22:26:11,707 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020467 Performance: 777.827 ns/day 0.031 hours/ns 45.013 steps/s 2023-02-11 22:26:13,763 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020572 Performance: 777.908 ns/day 0.031 hours/ns 45.018 steps/s 2023-02-11 22:26:15,810 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.020500 Performance: 777.993 ns/day 0.031 hours/ns 45.023 steps/s 2023-02-11 22:26:16,526 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 202.24 -2440.4 22166 -24606 -24606 0.87043 0.87288 -0.3028 7.764e+05 2023-02-11 22:26:18,669 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.020366 Performance: 777.683 ns/day 0.031 hours/ns 45.005 steps/s 2023-02-11 22:26:20,715 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.020577 Performance: 777.768 ns/day 0.031 hours/ns 45.010 steps/s 2023-02-11 22:26:22,762 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020345 Performance: 777.853 ns/day 0.031 hours/ns 45.015 steps/s 2023-02-11 22:26:24,808 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020423 Performance: 777.938 ns/day 0.031 hours/ns 45.020 steps/s 2023-02-11 22:26:26,868 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020634 Performance: 778.016 ns/day 0.031 hours/ns 45.024 steps/s 2023-02-11 22:26:27,644 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 200.8 -2352.4 22008 -24361 -24361 0.8741 0.8779 -0.30653 7.817e+05 2023-02-11 22:26:29,734 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.020667 Performance: 777.705 ns/day 0.031 hours/ns 45.006 steps/s 2023-02-11 22:26:31,784 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020704 Performance: 777.787 ns/day 0.031 hours/ns 45.011 steps/s 2023-02-11 22:26:33,849 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020635 Performance: 777.863 ns/day 0.031 hours/ns 45.015 steps/s 2023-02-11 22:26:35,900 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020427 Performance: 777.945 ns/day 0.031 hours/ns 45.020 steps/s 2023-02-11 22:26:37,964 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020448 Performance: 778.020 ns/day 0.031 hours/ns 45.024 steps/s 2023-02-11 22:26:38,634 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 198.67 -3154.3 21774 -24929 -24929 0.87914 0.88491 -0.30421 7.8703e+05 2023-02-11 22:26:40,764 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.021414 Performance: 777.743 ns/day 0.031 hours/ns 45.008 steps/s 2023-02-11 22:26:42,812 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020382 Performance: 777.826 ns/day 0.031 hours/ns 45.013 steps/s 2023-02-11 22:26:44,859 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020499 Performance: 777.909 ns/day 0.031 hours/ns 45.018 steps/s 2023-02-11 22:26:46,925 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.020522 Performance: 777.983 ns/day 0.031 hours/ns 45.022 steps/s 2023-02-11 22:26:48,978 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020533 Performance: 778.063 ns/day 0.031 hours/ns 45.027 steps/s 2023-02-11 22:26:49,580 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 200.78 -2869.4 22006 -24875 -24875 0.88612 0.89341 -0.30813 7.924e+05 2023-02-11 22:26:51,710 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020454 Performance: 777.820 ns/day 0.031 hours/ns 45.013 steps/s 2023-02-11 22:26:53,759 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.020566 Performance: 777.902 ns/day 0.031 hours/ns 45.018 steps/s 2023-02-11 22:26:55,807 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.020384 Performance: 777.985 ns/day 0.031 hours/ns 45.022 steps/s 2023-02-11 22:26:57,869 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.020328 Performance: 778.060 ns/day 0.031 hours/ns 45.027 steps/s 2023-02-11 22:26:59,918 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.020380 Performance: 778.141 ns/day 0.031 hours/ns 45.031 steps/s 2023-02-11 22:27:00,631 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 202.19 -2399.6 22160 -24560 -24560 0.89315 0.89502 -0.31034 7.9789e+05 2023-02-11 22:27:02,659 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020375 Performance: 777.895 ns/day 0.031 hours/ns 45.017 steps/s 2023-02-11 22:27:04,706 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020303 Performance: 777.978 ns/day 0.031 hours/ns 45.022 steps/s 2023-02-11 22:27:06,769 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.020618 Performance: 778.052 ns/day 0.031 hours/ns 45.026 steps/s 2023-02-11 22:27:08,814 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.020480 Performance: 778.135 ns/day 0.031 hours/ns 45.031 steps/s 2023-02-11 22:27:10,861 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020467 Performance: 778.217 ns/day 0.031 hours/ns 45.036 steps/s 2023-02-11 22:27:11,519 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 202.25 -2381.7 22167 -24549 -24549 0.9028 0.90359 -0.3159 8.0347e+05 2023-02-11 22:27:13,581 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020406 Performance: 777.982 ns/day 0.031 hours/ns 45.022 steps/s 2023-02-11 22:27:15,625 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020394 Performance: 778.065 ns/day 0.031 hours/ns 45.027 steps/s 2023-02-11 22:27:17,683 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.020372 Performance: 778.142 ns/day 0.031 hours/ns 45.031 steps/s 2023-02-11 22:27:19,727 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.020455 Performance: 778.224 ns/day 0.031 hours/ns 45.036 steps/s 2023-02-11 22:27:21,773 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020303 Performance: 778.306 ns/day 0.031 hours/ns 45.041 steps/s 2023-02-11 22:27:22,460 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 198.37 -2981.7 21741 -24723 -24723 0.91244 0.90725 -0.31862 8.087e+05 2023-02-11 22:27:24,500 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020476 Performance: 778.069 ns/day 0.031 hours/ns 45.027 steps/s 2023-02-11 22:27:26,563 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020404 Performance: 778.143 ns/day 0.031 hours/ns 45.031 steps/s 2023-02-11 22:27:28,608 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.020451 Performance: 778.224 ns/day 0.031 hours/ns 45.036 steps/s 2023-02-11 22:27:30,655 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.020463 Performance: 778.305 ns/day 0.031 hours/ns 45.041 steps/s 2023-02-11 22:27:32,701 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.020263 Performance: 778.386 ns/day 0.031 hours/ns 45.045 steps/s 2023-02-11 22:27:33,340 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 202.58 -2374.4 22203 -24577 -24577 0.91979 0.90977 -0.31729 8.1422e+05 2023-02-11 22:27:35,483 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.020407 Performance: 778.125 ns/day 0.031 hours/ns 45.030 steps/s 2023-02-11 22:27:37,547 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.020637 Performance: 778.198 ns/day 0.031 hours/ns 45.035 steps/s 2023-02-11 22:27:39,591 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020333 Performance: 778.279 ns/day 0.031 hours/ns 45.039 steps/s 2023-02-11 22:27:41,637 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020297 Performance: 778.360 ns/day 0.031 hours/ns 45.044 steps/s 2023-02-11 22:27:43,681 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.020326 Performance: 778.441 ns/day 0.031 hours/ns 45.049 steps/s 2023-02-11 22:27:44,400 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 203.2 -2560.8 22271 -24832 -24832 0.92394 0.91121 -0.32137 8.197e+05 2023-02-11 22:27:46,474 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020451 Performance: 778.177 ns/day 0.031 hours/ns 45.033 steps/s 2023-02-11 22:27:48,518 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.020439 Performance: 778.258 ns/day 0.031 hours/ns 45.038 steps/s 2023-02-11 22:27:50,562 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020386 Performance: 778.340 ns/day 0.031 hours/ns 45.043 steps/s 2023-02-11 22:27:52,608 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.020486 Performance: 778.419 ns/day 0.031 hours/ns 45.047 steps/s 2023-02-11 22:27:54,653 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.020485 Performance: 778.500 ns/day 0.031 hours/ns 45.052 steps/s 2023-02-11 22:27:58,653 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 200.39 -2749.7 21963 -24712 -24712 0.9328 0.91258 -0.32281 8.2501e+05 2023-02-11 22:28:00,802 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020508 Performance: 776.705 ns/day 0.031 hours/ns 44.948 steps/s 2023-02-11 22:28:02,849 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.020538 Performance: 776.786 ns/day 0.031 hours/ns 44.953 steps/s 2023-02-11 22:28:04,896 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020658 Performance: 776.867 ns/day 0.031 hours/ns 44.958 steps/s 2023-02-11 22:28:06,957 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020385 Performance: 776.941 ns/day 0.031 hours/ns 44.962 steps/s 2023-02-11 22:28:09,006 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.020472 Performance: 777.020 ns/day 0.031 hours/ns 44.966 steps/s 2023-02-11 22:28:09,766 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 199.62 -2689.4 21879 -24568 -24568 0.94283 0.9155 -0.32619 8.3037e+05 2023-02-11 22:28:11,913 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020627 Performance: 776.711 ns/day 0.031 hours/ns 44.949 steps/s 2023-02-11 22:28:13,969 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020445 Performance: 776.787 ns/day 0.031 hours/ns 44.953 steps/s 2023-02-11 22:28:16,040 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.020484 Performance: 776.856 ns/day 0.031 hours/ns 44.957 steps/s 2023-02-11 22:28:18,102 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.020467 Performance: 776.929 ns/day 0.031 hours/ns 44.961 steps/s 2023-02-11 22:28:20,153 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.020389 Performance: 777.007 ns/day 0.031 hours/ns 44.966 steps/s 2023-02-11 22:28:20,717 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 200.71 -2682.7 21998 -24681 -24681 0.95289 0.91945 -0.33339 8.3567e+05 2023-02-11 22:28:23,021 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.022181 Performance: 776.718 ns/day 0.031 hours/ns 44.949 steps/s 2023-02-11 22:28:25,076 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020632 Performance: 776.794 ns/day 0.031 hours/ns 44.953 steps/s 2023-02-11 22:28:27,158 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020465 Performance: 776.858 ns/day 0.031 hours/ns 44.957 steps/s 2023-02-11 22:28:29,207 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.020456 Performance: 776.937 ns/day 0.031 hours/ns 44.962 steps/s 2023-02-11 22:28:31,258 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020346 Performance: 777.014 ns/day 0.031 hours/ns 44.966 steps/s 2023-02-11 22:28:32,278 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 199.32 -2843.6 21846 -24689 -24689 0.95914 0.92498 -0.33133 8.4115e+05 2023-02-11 22:28:34,322 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020402 Performance: 776.638 ns/day 0.031 hours/ns 44.944 steps/s 2023-02-11 22:28:36,390 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.021069 Performance: 776.709 ns/day 0.031 hours/ns 44.948 steps/s 2023-02-11 22:28:38,449 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020349 Performance: 776.782 ns/day 0.031 hours/ns 44.953 steps/s 2023-02-11 22:28:40,495 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020402 Performance: 776.862 ns/day 0.031 hours/ns 44.957 steps/s 2023-02-11 22:28:42,551 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020481 Performance: 776.937 ns/day 0.031 hours/ns 44.962 steps/s 2023-02-11 22:28:43,308 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 196.69 -3082.6 21557 -24640 -24640 0.96889 0.93224 -0.32882 8.4634e+05 2023-02-11 22:28:45,380 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020496 Performance: 776.668 ns/day 0.031 hours/ns 44.946 steps/s 2023-02-11 22:28:47,445 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020490 Performance: 776.739 ns/day 0.031 hours/ns 44.950 steps/s 2023-02-11 22:28:49,503 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.020500 Performance: 776.813 ns/day 0.031 hours/ns 44.954 steps/s 2023-02-11 22:28:51,554 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.020414 Performance: 776.890 ns/day 0.031 hours/ns 44.959 steps/s 2023-02-11 22:28:53,606 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020549 Performance: 776.966 ns/day 0.031 hours/ns 44.963 steps/s 2023-02-11 22:28:54,506 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 197.42 -3115.2 21637 -24752 -24752 0.96962 0.93796 -0.32688 8.5162e+05 2023-02-11 22:28:56,560 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.020497 Performance: 776.644 ns/day 0.031 hours/ns 44.945 steps/s 2023-02-11 22:28:58,604 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020349 Performance: 776.724 ns/day 0.031 hours/ns 44.949 steps/s 2023-02-11 22:29:00,672 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.020487 Performance: 776.793 ns/day 0.031 hours/ns 44.953 steps/s 2023-02-11 22:29:02,716 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020406 Performance: 776.872 ns/day 0.031 hours/ns 44.958 steps/s 2023-02-11 22:29:04,761 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020360 Performance: 776.951 ns/day 0.031 hours/ns 44.962 steps/s 2023-02-11 22:29:05,366 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 197.24 -3080.5 21617 -24698 -24698 0.97621 0.9503 -0.32874 8.5718e+05 2023-02-11 22:29:07,527 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.020389 Performance: 776.713 ns/day 0.031 hours/ns 44.949 steps/s 2023-02-11 22:29:09,574 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.020586 Performance: 776.790 ns/day 0.031 hours/ns 44.953 steps/s 2023-02-11 22:29:11,629 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020550 Performance: 776.865 ns/day 0.031 hours/ns 44.957 steps/s 2023-02-11 22:29:13,676 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020326 Performance: 776.942 ns/day 0.031 hours/ns 44.962 steps/s 2023-02-11 22:29:15,729 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020445 Performance: 777.017 ns/day 0.031 hours/ns 44.966 steps/s 2023-02-11 22:29:16,369 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 200.33 -2576.2 21957 -24533 -24533 0.97899 0.96059 -0.32878 8.6247e+05 2023-02-11 22:29:18,492 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020496 Performance: 776.782 ns/day 0.031 hours/ns 44.953 steps/s 2023-02-11 22:29:20,552 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.025180 Performance: 776.853 ns/day 0.031 hours/ns 44.957 steps/s 2023-02-11 22:29:22,610 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020640 Performance: 776.926 ns/day 0.031 hours/ns 44.961 steps/s 2023-02-11 22:29:24,665 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.020389 Performance: 776.999 ns/day 0.031 hours/ns 44.965 steps/s 2023-02-11 22:29:26,733 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020375 Performance: 777.067 ns/day 0.031 hours/ns 44.969 steps/s 2023-02-11 22:29:27,178 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 200.15 -2715.1 21937 -24652 -24652 0.98215 0.96704 -0.33545 8.6787e+05 2023-02-11 22:29:29,484 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020394 Performance: 776.839 ns/day 0.031 hours/ns 44.956 steps/s 2023-02-11 22:29:31,533 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.020426 Performance: 776.915 ns/day 0.031 hours/ns 44.960 steps/s 2023-02-11 22:29:33,579 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.020485 Performance: 776.992 ns/day 0.031 hours/ns 44.965 steps/s 2023-02-11 22:29:35,624 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020504 Performance: 777.069 ns/day 0.031 hours/ns 44.969 steps/s 2023-02-11 22:29:37,750 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020435 Performance: 777.111 ns/day 0.031 hours/ns 44.972 steps/s 2023-02-11 22:29:38,721 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 199.44 -2764.2 21859 -24623 -24623 0.98739 0.97204 -0.33971 8.7315e+05 2023-02-11 22:29:40,769 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020487 Performance: 776.768 ns/day 0.031 hours/ns 44.952 steps/s 2023-02-11 22:29:42,871 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.020452 Performance: 776.821 ns/day 0.031 hours/ns 44.955 steps/s 2023-02-11 22:29:44,920 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020358 Performance: 776.897 ns/day 0.031 hours/ns 44.959 steps/s 2023-02-11 22:29:46,986 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020526 Performance: 776.964 ns/day 0.031 hours/ns 44.963 steps/s 2023-02-11 22:29:49,091 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020399 Performance: 777.015 ns/day 0.031 hours/ns 44.966 steps/s 2023-02-11 22:29:49,577 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 198.99 -3046.5 21809 -24856 -24856 0.99061 0.98055 -0.34139 8.7844e+05 2023-02-11 22:29:51,858 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020443 Performance: 776.783 ns/day 0.031 hours/ns 44.953 steps/s 2023-02-11 22:29:53,907 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020520 Performance: 776.858 ns/day 0.031 hours/ns 44.957 steps/s 2023-02-11 22:29:55,952 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020600 Performance: 776.935 ns/day 0.031 hours/ns 44.961 steps/s 2023-02-11 22:29:58,014 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020542 Performance: 777.004 ns/day 0.031 hours/ns 44.965 steps/s 2023-02-11 22:30:00,065 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.020369 Performance: 777.078 ns/day 0.031 hours/ns 44.970 steps/s 2023-02-11 22:30:00,773 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 202.14 -2300.3 22155 -24456 -24456 0.99898 0.98699 -0.34267 8.8379e+05 2023-02-11 22:30:02,851 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.020475 Performance: 776.838 ns/day 0.031 hours/ns 44.956 steps/s 2023-02-11 22:30:04,897 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.020522 Performance: 776.914 ns/day 0.031 hours/ns 44.960 steps/s 2023-02-11 22:30:06,956 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020512 Performance: 776.984 ns/day 0.031 hours/ns 44.964 steps/s 2023-02-11 22:30:09,004 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.020645 Performance: 777.059 ns/day 0.031 hours/ns 44.969 steps/s 2023-02-11 22:30:11,051 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.020417 Performance: 777.134 ns/day 0.031 hours/ns 44.973 steps/s 2023-02-11 22:30:11,847 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 197.53 -2994.1 21649 -24644 -24644 1.0075 0.99251 -0.34621 8.8915e+05 2023-02-11 22:30:13,882 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020375 Performance: 776.877 ns/day 0.031 hours/ns 44.958 steps/s 2023-02-11 22:30:15,930 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020418 Performance: 776.951 ns/day 0.031 hours/ns 44.962 steps/s 2023-02-11 22:30:17,992 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020350 Performance: 777.020 ns/day 0.031 hours/ns 44.966 steps/s 2023-02-11 22:30:20,040 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020493 Performance: 777.094 ns/day 0.031 hours/ns 44.971 steps/s 2023-02-11 22:30:22,087 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020508 Performance: 777.168 ns/day 0.031 hours/ns 44.975 steps/s 2023-02-11 22:30:22,671 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 198.39 -3019.6 21743 -24763 -24763 1.0128 1.0004 -0.34867 8.9446e+05 2023-02-11 22:30:24,789 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020499 Performance: 776.967 ns/day 0.031 hours/ns 44.963 steps/s 2023-02-11 22:30:26,849 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.020527 Performance: 777.036 ns/day 0.031 hours/ns 44.967 steps/s 2023-02-11 22:30:28,896 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020457 Performance: 777.110 ns/day 0.031 hours/ns 44.972 steps/s 2023-02-11 22:30:30,943 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.020435 Performance: 777.184 ns/day 0.031 hours/ns 44.976 steps/s 2023-02-11 22:30:32,988 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020360 Performance: 777.259 ns/day 0.031 hours/ns 44.980 steps/s 2023-02-11 22:30:33,631 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 196.82 -3170.4 21572 -24742 -24742 1.0205 1.0059 -0.35145 8.9996e+05 2023-02-11 22:30:35,733 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.020334 Performance: 777.040 ns/day 0.031 hours/ns 44.968 steps/s 2023-02-11 22:30:37,791 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.020519 Performance: 777.110 ns/day 0.031 hours/ns 44.972 steps/s 2023-02-11 22:30:39,834 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020395 Performance: 777.185 ns/day 0.031 hours/ns 44.976 steps/s 2023-02-11 22:30:41,878 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.020489 Performance: 777.260 ns/day 0.031 hours/ns 44.980 steps/s 2023-02-11 22:30:43,922 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020369 Performance: 777.334 ns/day 0.031 hours/ns 44.985 steps/s 2023-02-11 22:30:44,556 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 200.19 -2563.2 21942 -24505 -24505 1.0288 1.0129 -0.34954 9.0555e+05 2023-02-11 22:30:46,653 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020311 Performance: 777.123 ns/day 0.031 hours/ns 44.972 steps/s 2023-02-11 22:30:48,698 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.020486 Performance: 777.198 ns/day 0.031 hours/ns 44.977 steps/s 2023-02-11 22:30:50,743 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.020458 Performance: 777.271 ns/day 0.031 hours/ns 44.981 steps/s 2023-02-11 22:30:52,787 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020231 Performance: 777.345 ns/day 0.031 hours/ns 44.985 steps/s 2023-02-11 22:30:54,830 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020346 Performance: 777.420 ns/day 0.031 hours/ns 44.990 steps/s 2023-02-11 22:30:55,978 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 197.72 -3146.3 21670 -24816 -24816 1.0347 1.023 -0.35243 9.1092e+05 2023-02-11 22:30:58,033 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020553 Performance: 777.015 ns/day 0.031 hours/ns 44.966 steps/s 2023-02-11 22:31:00,078 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.020482 Performance: 777.089 ns/day 0.031 hours/ns 44.970 steps/s 2023-02-11 22:31:02,128 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.020424 Performance: 777.161 ns/day 0.031 hours/ns 44.975 steps/s 2023-02-11 22:31:04,169 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020529 Performance: 777.235 ns/day 0.031 hours/ns 44.979 steps/s 2023-02-11 22:31:06,214 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.021795 Performance: 777.309 ns/day 0.031 hours/ns 44.983 steps/s 2023-02-11 22:31:06,896 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 198.73 -2850.4 21781 -24632 -24632 1.0389 1.0305 -0.35701 9.1641e+05 2023-02-11 22:31:08,950 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020373 Performance: 777.098 ns/day 0.031 hours/ns 44.971 steps/s 2023-02-11 22:31:10,993 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.020257 Performance: 777.172 ns/day 0.031 hours/ns 44.975 steps/s 2023-02-11 22:31:13,043 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020566 Performance: 777.243 ns/day 0.031 hours/ns 44.979 steps/s 2023-02-11 22:31:15,090 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020307 Performance: 777.315 ns/day 0.031 hours/ns 44.984 steps/s 2023-02-11 22:31:17,148 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020361 Performance: 777.383 ns/day 0.031 hours/ns 44.987 steps/s 2023-02-11 22:31:20,076 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 197.49 -3078 21645 -24723 -24723 1.0385 1.0437 -0.36332 9.2154e+05 2023-02-11 22:31:22,275 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020454 Performance: 776.198 ns/day 0.031 hours/ns 44.919 steps/s 2023-02-11 22:31:24,322 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020335 Performance: 776.271 ns/day 0.031 hours/ns 44.923 steps/s 2023-02-11 22:31:26,383 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.021542 Performance: 776.338 ns/day 0.031 hours/ns 44.927 steps/s 2023-02-11 22:31:28,431 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020445 Performance: 776.410 ns/day 0.031 hours/ns 44.931 steps/s 2023-02-11 22:31:30,478 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020249 Performance: 776.483 ns/day 0.031 hours/ns 44.935 steps/s 2023-02-11 22:31:31,387 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 199.91 -2667.9 21911 -24579 -24579 1.0473 1.049 -0.36715 9.2652e+05 2023-02-11 22:31:33,420 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.020395 Performance: 776.193 ns/day 0.031 hours/ns 44.919 steps/s 2023-02-11 22:31:35,465 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020568 Performance: 776.266 ns/day 0.031 hours/ns 44.923 steps/s 2023-02-11 22:31:37,524 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020518 Performance: 776.334 ns/day 0.031 hours/ns 44.927 steps/s 2023-02-11 22:31:39,589 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020203 Performance: 776.399 ns/day 0.031 hours/ns 44.930 steps/s 2023-02-11 22:31:41,632 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020434 Performance: 776.472 ns/day 0.031 hours/ns 44.935 steps/s 2023-02-11 22:31:42,313 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 200.65 -2832.7 21991 -24824 -24824 1.0547 1.0458 -0.35766 9.319e+05 2023-02-11 22:31:44,359 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020388 Performance: 776.270 ns/day 0.031 hours/ns 44.923 steps/s 2023-02-11 22:31:46,422 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.020342 Performance: 776.336 ns/day 0.031 hours/ns 44.927 steps/s 2023-02-11 22:31:48,466 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020397 Performance: 776.409 ns/day 0.031 hours/ns 44.931 steps/s 2023-02-11 22:31:50,514 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.020616 Performance: 776.480 ns/day 0.031 hours/ns 44.935 steps/s 2023-02-11 22:31:52,686 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020461 Performance: 776.502 ns/day 0.031 hours/ns 44.936 steps/s 2023-02-11 22:31:53,448 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 198.29 -2931.3 21733 -24665 -24665 1.0669 1.0493 -0.35764 9.3735e+05 2023-02-11 22:31:55,653 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020361 Performance: 776.205 ns/day 0.031 hours/ns 44.919 steps/s 2023-02-11 22:31:57,714 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020486 Performance: 776.271 ns/day 0.031 hours/ns 44.923 steps/s 2023-02-11 22:31:59,761 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020438 Performance: 776.342 ns/day 0.031 hours/ns 44.927 steps/s 2023-02-11 22:32:01,808 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.020644 Performance: 776.414 ns/day 0.031 hours/ns 44.931 steps/s 2023-02-11 22:32:03,853 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.020478 Performance: 776.485 ns/day 0.031 hours/ns 44.936 steps/s 2023-02-11 22:32:04,527 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 199.29 -2696.7 21843 -24539 -24539 1.077 1.0604 -0.35652 9.4266e+05 2023-02-11 22:32:06,826 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020365 Performance: 776.188 ns/day 0.031 hours/ns 44.918 steps/s 2023-02-11 22:32:08,871 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020479 Performance: 776.260 ns/day 0.031 hours/ns 44.922 steps/s 2023-02-11 22:32:10,914 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020503 Performance: 776.332 ns/day 0.031 hours/ns 44.927 steps/s 2023-02-11 22:32:12,958 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020405 Performance: 776.405 ns/day 0.031 hours/ns 44.931 steps/s 2023-02-11 22:32:14,999 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020324 Performance: 776.478 ns/day 0.031 hours/ns 44.935 steps/s 2023-02-11 22:32:15,926 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 198.34 -2618.7 21739 -24357 -24357 1.0822 1.0645 -0.35441 9.482e+05 2023-02-11 22:32:18,025 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020276 Performance: 776.161 ns/day 0.031 hours/ns 44.917 steps/s 2023-02-11 22:32:20,072 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020388 Performance: 776.232 ns/day 0.031 hours/ns 44.921 steps/s 2023-02-11 22:32:22,118 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020507 Performance: 776.303 ns/day 0.031 hours/ns 44.925 steps/s 2023-02-11 22:32:24,164 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.020511 Performance: 776.374 ns/day 0.031 hours/ns 44.929 steps/s 2023-02-11 22:32:26,219 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.021694 Performance: 776.441 ns/day 0.031 hours/ns 44.933 steps/s 2023-02-11 22:32:26,891 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 198.44 -2945.1 21750 -24695 -24695 1.0935 1.0723 -0.36239 9.5373e+05 2023-02-11 22:32:29,067 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020463 Performance: 776.196 ns/day 0.031 hours/ns 44.919 steps/s 2023-02-11 22:32:31,113 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.020560 Performance: 776.267 ns/day 0.031 hours/ns 44.923 steps/s 2023-02-11 22:32:33,160 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.020418 Performance: 776.337 ns/day 0.031 hours/ns 44.927 steps/s 2023-02-11 22:32:35,206 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.020600 Performance: 776.408 ns/day 0.031 hours/ns 44.931 steps/s 2023-02-11 22:32:37,269 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.020381 Performance: 776.472 ns/day 0.031 hours/ns 44.935 steps/s 2023-02-11 22:32:38,011 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 201.01 -2575.6 22031 -24607 -24607 1.0984 1.0814 -0.35888 9.5909e+05 2023-02-11 22:32:40,320 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020573 Performance: 776.149 ns/day 0.031 hours/ns 44.916 steps/s 2023-02-11 22:32:42,367 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.020331 Performance: 776.219 ns/day 0.031 hours/ns 44.920 steps/s 2023-02-11 22:32:44,412 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.020412 Performance: 776.290 ns/day 0.031 hours/ns 44.924 steps/s 2023-02-11 22:32:46,470 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020390 Performance: 776.355 ns/day 0.031 hours/ns 44.928 steps/s 2023-02-11 22:32:48,520 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.021604 Performance: 776.424 ns/day 0.031 hours/ns 44.932 steps/s 2023-02-11 22:32:49,380 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 201.7 -2730.6 22107 -24837 -24837 1.1109 1.0865 -0.36124 9.6463e+05 2023-02-11 22:32:51,739 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020511 Performance: 776.037 ns/day 0.031 hours/ns 44.910 steps/s 2023-02-11 22:32:53,783 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020427 Performance: 776.108 ns/day 0.031 hours/ns 44.914 steps/s 2023-02-11 22:32:55,828 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020512 Performance: 776.178 ns/day 0.031 hours/ns 44.918 steps/s 2023-02-11 22:32:57,892 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020519 Performance: 776.242 ns/day 0.031 hours/ns 44.921 steps/s 2023-02-11 22:32:59,938 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020553 Performance: 776.311 ns/day 0.031 hours/ns 44.925 steps/s 2023-02-11 22:33:00,576 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 202.47 -2491.1 22191 -24682 -24682 1.11 1.0907 -0.3604 9.6998e+05 2023-02-11 22:33:02,829 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020486 Performance: 776.054 ns/day 0.031 hours/ns 44.911 steps/s 2023-02-11 22:33:04,874 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.020494 Performance: 776.124 ns/day 0.031 hours/ns 44.915 steps/s 2023-02-11 22:33:06,936 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020494 Performance: 776.187 ns/day 0.031 hours/ns 44.918 steps/s 2023-02-11 22:33:08,981 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020434 Performance: 776.257 ns/day 0.031 hours/ns 44.922 steps/s 2023-02-11 22:33:11,024 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.020504 Performance: 776.328 ns/day 0.031 hours/ns 44.926 steps/s 2023-02-11 22:33:12,053 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 202.07 -2375.3 22147 -24523 -24523 1.1139 1.1003 -0.36433 9.7533e+05 2023-02-11 22:33:14,132 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.020477 Performance: 775.988 ns/day 0.031 hours/ns 44.907 steps/s 2023-02-11 22:33:16,180 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.021766 Performance: 776.057 ns/day 0.031 hours/ns 44.911 steps/s 2023-02-11 22:33:18,238 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020679 Performance: 776.122 ns/day 0.031 hours/ns 44.914 steps/s 2023-02-11 22:33:20,285 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020466 Performance: 776.191 ns/day 0.031 hours/ns 44.918 steps/s 2023-02-11 22:33:22,330 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.020486 Performance: 776.260 ns/day 0.031 hours/ns 44.922 steps/s 2023-02-11 22:33:23,191 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 199.47 -2945.8 21862 -24808 -24808 1.1256 1.1063 -0.3688 9.8083e+05 2023-02-11 22:33:25,219 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020362 Performance: 776.006 ns/day 0.031 hours/ns 44.908 steps/s 2023-02-11 22:33:27,278 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020380 Performance: 776.071 ns/day 0.031 hours/ns 44.912 steps/s 2023-02-11 22:33:29,326 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020563 Performance: 776.139 ns/day 0.031 hours/ns 44.915 steps/s 2023-02-11 22:33:31,373 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020457 Performance: 776.207 ns/day 0.031 hours/ns 44.919 steps/s 2023-02-11 22:33:33,417 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020444 Performance: 776.277 ns/day 0.031 hours/ns 44.923 steps/s 2023-02-11 22:33:34,024 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 200.04 -2845 21925 -24770 -24770 1.1318 1.1097 -0.3701 9.8618e+05 2023-02-11 22:33:36,148 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.020693 Performance: 776.084 ns/day 0.031 hours/ns 44.912 steps/s 2023-02-11 22:33:38,209 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.020477 Performance: 776.147 ns/day 0.031 hours/ns 44.916 steps/s 2023-02-11 22:33:40,254 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020400 Performance: 776.216 ns/day 0.031 hours/ns 44.920 steps/s 2023-02-11 22:33:42,299 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020519 Performance: 776.285 ns/day 0.031 hours/ns 44.924 steps/s 2023-02-11 22:33:44,346 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.020424 Performance: 776.353 ns/day 0.031 hours/ns 44.928 steps/s 2023-02-11 22:33:50,825 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 201.33 -2453.5 22066 -24519 -24519 1.14 1.1175 -0.37387 9.9128e+05 2023-02-11 22:33:53,066 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020410 Performance: 773.901 ns/day 0.031 hours/ns 44.786 steps/s 2023-02-11 22:33:55,111 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020365 Performance: 773.972 ns/day 0.031 hours/ns 44.790 steps/s 2023-02-11 22:33:57,173 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020444 Performance: 774.036 ns/day 0.031 hours/ns 44.794 steps/s 2023-02-11 22:33:59,219 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020546 Performance: 774.106 ns/day 0.031 hours/ns 44.798 steps/s 2023-02-11 22:34:01,267 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.020515 Performance: 774.175 ns/day 0.031 hours/ns 44.802 steps/s 2023-02-11 22:34:02,169 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 195.25 -3277.5 21400 -24677 -24677 1.148 1.1256 -0.37244 9.9675e+05 2023-02-11 22:34:04,193 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.020440 Performance: 773.915 ns/day 0.031 hours/ns 44.787 steps/s 2023-02-11 22:34:06,246 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.021877 Performance: 773.983 ns/day 0.031 hours/ns 44.791 steps/s 2023-02-11 22:34:08,299 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.020481 Performance: 774.050 ns/day 0.031 hours/ns 44.795 steps/s 2023-02-11 22:34:10,343 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020361 Performance: 774.120 ns/day 0.031 hours/ns 44.799 steps/s 2023-02-11 22:34:12,386 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020376 Performance: 774.190 ns/day 0.031 hours/ns 44.803 steps/s 2023-02-11 22:34:13,033 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 201.66 -2498.6 22103 -24601 -24601 1.1558 1.1369 -0.37937 1.0021e+06 2023-02-11 22:34:15,149 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020354 Performance: 773.993 ns/day 0.031 hours/ns 44.791 steps/s 2023-02-11 22:34:17,214 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.023238 Performance: 774.055 ns/day 0.031 hours/ns 44.795 steps/s 2023-02-11 22:34:19,295 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020721 Performance: 774.111 ns/day 0.031 hours/ns 44.798 steps/s 2023-02-11 22:34:21,340 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020346 Performance: 774.181 ns/day 0.031 hours/ns 44.802 steps/s 2023-02-11 22:34:23,402 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020385 Performance: 774.244 ns/day 0.031 hours/ns 44.806 steps/s 2023-02-11 22:34:24,120 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 201.48 -2736.2 22082 -24818 -24818 1.163 1.1468 -0.38246 1.0075e+06 2023-02-11 22:34:26,215 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.021849 Performance: 774.029 ns/day 0.031 hours/ns 44.793 steps/s 2023-02-11 22:34:28,289 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.020435 Performance: 774.087 ns/day 0.031 hours/ns 44.797 steps/s 2023-02-11 22:34:30,335 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020495 Performance: 774.156 ns/day 0.031 hours/ns 44.801 steps/s 2023-02-11 22:34:32,389 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.020330 Performance: 774.222 ns/day 0.031 hours/ns 44.805 steps/s 2023-02-11 22:34:34,454 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.020471 Performance: 774.283 ns/day 0.031 hours/ns 44.808 steps/s 2023-02-11 22:34:35,080 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 201.65 -2657.5 22101 -24759 -24759 1.1719 1.1501 -0.38054 1.013e+06 2023-02-11 22:34:37,250 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020251 Performance: 774.075 ns/day 0.031 hours/ns 44.796 steps/s 2023-02-11 22:34:39,313 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020621 Performance: 774.138 ns/day 0.031 hours/ns 44.800 steps/s 2023-02-11 22:34:41,358 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020470 Performance: 774.207 ns/day 0.031 hours/ns 44.804 steps/s 2023-02-11 22:34:43,422 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.020374 Performance: 774.269 ns/day 0.031 hours/ns 44.807 steps/s 2023-02-11 22:34:45,468 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020456 Performance: 774.337 ns/day 0.031 hours/ns 44.811 steps/s 2023-02-11 22:34:46,106 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 200.06 -2619.4 21927 -24546 -24546 1.1811 1.1534 -0.38349 1.0185e+06 2023-02-11 22:34:48,300 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.020433 Performance: 774.117 ns/day 0.031 hours/ns 44.798 steps/s 2023-02-11 22:34:50,345 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020402 Performance: 774.185 ns/day 0.031 hours/ns 44.802 steps/s 2023-02-11 22:34:52,392 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.020652 Performance: 774.253 ns/day 0.031 hours/ns 44.806 steps/s 2023-02-11 22:34:54,454 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.020475 Performance: 774.315 ns/day 0.031 hours/ns 44.810 steps/s 2023-02-11 22:34:56,514 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020380 Performance: 774.378 ns/day 0.031 hours/ns 44.814 steps/s 2023-02-11 22:34:57,015 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 199.2 -3097.9 21832 -24930 -24930 1.1859 1.1557 -0.3908 1.0241e+06 2023-02-11 22:34:59,320 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.020651 Performance: 774.168 ns/day 0.031 hours/ns 44.801 steps/s 2023-02-11 22:35:01,367 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020538 Performance: 774.235 ns/day 0.031 hours/ns 44.805 steps/s 2023-02-11 22:35:03,437 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.020576 Performance: 774.294 ns/day 0.031 hours/ns 44.809 steps/s 2023-02-11 22:35:05,492 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020515 Performance: 774.358 ns/day 0.031 hours/ns 44.812 steps/s 2023-02-11 22:35:07,579 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020690 Performance: 774.411 ns/day 0.031 hours/ns 44.815 steps/s 2023-02-11 22:35:08,112 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 199.07 -2870.5 21818 -24689 -24689 1.1899 1.158 -0.39637 1.0293e+06 2023-02-11 22:35:10,531 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020344 Performance: 774.150 ns/day 0.031 hours/ns 44.800 steps/s 2023-02-11 22:35:12,594 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020577 Performance: 774.211 ns/day 0.031 hours/ns 44.804 steps/s 2023-02-11 22:35:14,643 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020422 Performance: 774.277 ns/day 0.031 hours/ns 44.808 steps/s 2023-02-11 22:35:16,703 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020439 Performance: 774.339 ns/day 0.031 hours/ns 44.811 steps/s 2023-02-11 22:35:18,760 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020273 Performance: 774.402 ns/day 0.031 hours/ns 44.815 steps/s 2023-02-11 22:35:19,373 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 199.75 -3100.9 21893 -24993 -24993 1.1978 1.1623 -0.39743 1.0348e+06 2023-02-11 22:35:21,559 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.020399 Performance: 774.197 ns/day 0.031 hours/ns 44.803 steps/s 2023-02-11 22:35:23,627 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020496 Performance: 774.257 ns/day 0.031 hours/ns 44.807 steps/s 2023-02-11 22:35:25,676 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.020440 Performance: 774.322 ns/day 0.031 hours/ns 44.810 steps/s 2023-02-11 22:35:27,728 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020341 Performance: 774.387 ns/day 0.031 hours/ns 44.814 steps/s 2023-02-11 22:35:29,768 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020365 Performance: 774.456 ns/day 0.031 hours/ns 44.818 steps/s 2023-02-11 22:35:30,444 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 200.14 -2854.9 21936 -24791 -24791 1.1934 1.1608 -0.39614 1.0401e+06 2023-02-11 22:35:32,522 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020474 Performance: 774.268 ns/day 0.031 hours/ns 44.807 steps/s 2023-02-11 22:35:34,561 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020407 Performance: 774.337 ns/day 0.031 hours/ns 44.811 steps/s 2023-02-11 22:35:36,615 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.020450 Performance: 774.401 ns/day 0.031 hours/ns 44.815 steps/s 2023-02-11 22:35:38,655 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020518 Performance: 774.469 ns/day 0.031 hours/ns 44.819 steps/s 2023-02-11 22:35:40,696 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020415 Performance: 774.538 ns/day 0.031 hours/ns 44.823 steps/s 2023-02-11 22:35:41,324 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 196.64 -2976.7 21552 -24529 -24529 1.1983 1.1633 -0.40029 1.0454e+06 2023-02-11 22:35:43,454 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.020467 Performance: 774.349 ns/day 0.031 hours/ns 44.812 steps/s 2023-02-11 22:35:45,495 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020395 Performance: 774.417 ns/day 0.031 hours/ns 44.816 steps/s 2023-02-11 22:35:47,554 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020540 Performance: 774.479 ns/day 0.031 hours/ns 44.819 steps/s 2023-02-11 22:35:49,595 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.020275 Performance: 774.547 ns/day 0.031 hours/ns 44.823 steps/s 2023-02-11 22:35:51,638 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020366 Performance: 774.613 ns/day 0.031 hours/ns 44.827 steps/s 2023-02-11 22:35:52,636 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 198.17 -3068.1 21720 -24788 -24788 1.2069 1.1714 -0.41176 1.0509e+06 2023-02-11 22:35:54,667 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020397 Performance: 774.330 ns/day 0.031 hours/ns 44.811 steps/s 2023-02-11 22:35:56,731 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020551 Performance: 774.389 ns/day 0.031 hours/ns 44.814 steps/s 2023-02-11 22:35:58,779 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020422 Performance: 774.454 ns/day 0.031 hours/ns 44.818 steps/s 2023-02-11 22:36:00,826 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.020453 Performance: 774.520 ns/day 0.031 hours/ns 44.822 steps/s 2023-02-11 22:36:02,874 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020355 Performance: 774.584 ns/day 0.031 hours/ns 44.825 steps/s 2023-02-11 22:36:03,575 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 200.07 -2792.4 21928 -24720 -24720 1.2108 1.1817 -0.41288 1.0563e+06 2023-02-11 22:36:05,722 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.020407 Performance: 774.366 ns/day 0.031 hours/ns 44.813 steps/s 2023-02-11 22:36:07,780 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020337 Performance: 774.427 ns/day 0.031 hours/ns 44.816 steps/s 2023-02-11 22:36:09,824 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020449 Performance: 774.493 ns/day 0.031 hours/ns 44.820 steps/s 2023-02-11 22:36:11,875 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.020331 Performance: 774.557 ns/day 0.031 hours/ns 44.824 steps/s 2023-02-11 22:36:13,925 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.020634 Performance: 774.621 ns/day 0.031 hours/ns 44.828 steps/s 2023-02-11 22:36:14,941 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 199.69 -2938.4 21887 -24825 -24825 1.2111 1.1864 -0.41503 1.0619e+06 2023-02-11 22:36:17,295 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.020444 Performance: 774.220 ns/day 0.031 hours/ns 44.804 steps/s 2023-02-11 22:36:19,339 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.020300 Performance: 774.286 ns/day 0.031 hours/ns 44.808 steps/s 2023-02-11 22:36:21,429 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.020519 Performance: 774.336 ns/day 0.031 hours/ns 44.811 steps/s 2023-02-11 22:36:23,500 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.020516 Performance: 774.392 ns/day 0.031 hours/ns 44.814 steps/s 2023-02-11 22:36:25,551 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.020625 Performance: 774.455 ns/day 0.031 hours/ns 44.818 steps/s 2023-02-11 22:36:26,051 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 198.8 -2866.5 21789 -24656 -24656 1.2159 1.1969 -0.41365 1.0675e+06 2023-02-11 22:36:28,266 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.020577 Performance: 774.286 ns/day 0.031 hours/ns 44.808 steps/s 2023-02-11 22:36:30,312 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.020476 Performance: 774.351 ns/day 0.031 hours/ns 44.812 steps/s 2023-02-11 22:36:32,359 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.020512 Performance: 774.415 ns/day 0.031 hours/ns 44.816 steps/s 2023-02-11 22:36:34,403 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.020411 Performance: 774.481 ns/day 0.031 hours/ns 44.819 steps/s 2023-02-11 22:36:36,463 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.020414 Performance: 774.540 ns/day 0.031 hours/ns 44.823 steps/s 2023-02-11 22:36:36,926 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 200.1 -2565.2 21931 -24496 -24496 1.2227 1.201 -0.41831 1.0728e+06 2023-02-11 22:36:39,211 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.020341 Performance: 774.360 ns/day 0.031 hours/ns 44.813 steps/s 2023-02-11 22:36:41,260 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.020421 Performance: 774.424 ns/day 0.031 hours/ns 44.816 steps/s 2023-02-11 22:36:43,309 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.020479 Performance: 774.487 ns/day 0.031 hours/ns 44.820 steps/s 2023-02-11 22:36:45,356 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.020497 Performance: 774.551 ns/day 0.031 hours/ns 44.824 steps/s 2023-02-11 22:36:47,421 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.020468 Performance: 774.609 ns/day 0.031 hours/ns 44.827 steps/s 2023-02-11 22:36:48,043 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 200.03 -2575.8 21924 -24500 -24500 1.2233 1.2093 -0.41694 1.0783e+06 2023-02-11 22:36:48,044 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:37:13.542694 Setup time: 00:00:02.094117 MD loop time: 00:37:11.448577