2023-02-14 15:29:53,592 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. 2023-02-14 15:29:53,593 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.41/T=150/config.tomli as .toml 2023-02-14 15:29:53,605 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.41/T=150/config.tomli as .toml file 2023-02-14 15:29:53,605 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/559024/out_tempseries_test/a=6.41/T=150/config.tomli -------------------------------------------------- n_steps: 100000 time_step: 0.1 mesh_size: [200, 200, 200] sigma: 0 kappa: 1000000 box_size: [8.333, 8.333, 8.333] n_print: 100 tau: 0.01 start_temperature: 150 target_temperature: 150 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/users/samiransen23/559024/out_tempseries_test/a=6.41/T=150/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/samiransen23/559024/hymd/__main__.py out_tempseries_test/a=6.41/T=150/config.tomli out_tempseries_test/a=6.41/T=150/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.41/T=150 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-14 15:29:53,752 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-14 15:29:53,764 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 16440.185910329998, actual kinetic energy generated: 16440.186917744635 2023-02-14 15:29:54,204 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-14 15:29:55,220 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 150 -22462 16440 -38902 -38902 0.00026668 -7.6195e-05 -0.00026668 1.9049e-05 2023-02-14 15:29:55,220 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-14 15:29:57,474 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020673 Performance: 387.164 ns/day 0.062 hours/ns 44.811 steps/s 2023-02-14 15:29:58,016 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 10 148.13 -11532 16235 -27767 -27767 0.00030478 0.00015239 0.0015048 81.122 2023-02-14 15:30:00,110 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.020220 Performance: 355.149 ns/day 0.068 hours/ns 41.105 steps/s 2023-02-14 15:30:00,673 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 20 151.08 -11282 16558 -27840 -27840 0.00015239 -0.00049527 0.0013334 63.457 2023-02-14 15:30:02,691 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.020483 Performance: 348.109 ns/day 0.069 hours/ns 40.290 steps/s 2023-02-14 15:30:03,140 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 30 150.47 -11258 16491 -27749 -27749 0.00091434 0.0011143 0.0014858 106.27 2023-02-14 15:30:05,386 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020393 Performance: 340.815 ns/day 0.070 hours/ns 39.446 steps/s 2023-02-14 15:30:05,930 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 40 148.31 -11192 16255 -27447 -27447 0.0012191 0.001181 0.00068575 170.68 2023-02-14 15:30:07,955 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.020236 Performance: 339.901 ns/day 0.071 hours/ns 39.340 steps/s 2023-02-14 15:30:08,375 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 50 148.73 -11410 16301 -27710 -27710 0.001181 0.0017144 -0.00041907 176.67 2023-02-14 15:30:10,597 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.020263 Performance: 337.686 ns/day 0.071 hours/ns 39.084 steps/s 2023-02-14 15:30:11,309 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 60 149.1 -11228 16341 -27569 -27569 0.0017525 0.0032764 -0.00060956 201.34 2023-02-14 15:30:13,329 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.020564 Performance: 334.454 ns/day 0.072 hours/ns 38.710 steps/s 2023-02-14 15:30:13,762 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 70 150.2 -11331 16462 -27793 -27793 0.0013525 0.0035812 -0.00068575 193.26 2023-02-14 15:30:16,066 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020201 Performance: 331.987 ns/day 0.072 hours/ns 38.424 steps/s 2023-02-14 15:30:16,636 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 80 150.32 -11176 16476 -27652 -27652 0.002743 0.0035621 0.0010858 249.79 2023-02-14 15:30:18,650 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.020505 Performance: 332.244 ns/day 0.072 hours/ns 38.454 steps/s 2023-02-14 15:30:19,094 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 90 151.72 -11250 16629 -27880 -27880 0.0028002 0.0033621 0.00095243 272.35 2023-02-14 15:30:21,358 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020289 Performance: 330.881 ns/day 0.073 hours/ns 38.296 steps/s 2023-02-14 15:30:21,877 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 100 149.14 -11477 16346 -27823 -27823 0.0035431 0.0014096 0.0010286 294.52 2023-02-14 15:30:23,981 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020580 Performance: 330.744 ns/day 0.073 hours/ns 38.281 steps/s 2023-02-14 15:30:24,429 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 110 150.98 -11371 16548 -27919 -27919 0.0045907 0.0027811 0.00095243 300.65 2023-02-14 15:30:26,590 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020330 Performance: 330.783 ns/day 0.073 hours/ns 38.285 steps/s 2023-02-14 15:30:26,963 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 120 150.36 -11270 16480 -27750 -27750 0.0056765 0.0042669 -0.0015429 351.35 2023-02-14 15:30:29,327 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020295 Performance: 329.573 ns/day 0.073 hours/ns 38.145 steps/s 2023-02-14 15:30:29,886 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 130 151.55 -11252 16610 -27862 -27862 0.0074195 0.0040193 -0.00054289 362.15 2023-02-14 15:30:31,924 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.020169 Performance: 329.790 ns/day 0.073 hours/ns 38.170 steps/s 2023-02-14 15:30:32,534 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 140 149.39 -11388 16374 -27762 -27762 0.0085814 0.0053908 -0.0017144 410.97 2023-02-14 15:30:34,657 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020505 Performance: 328.847 ns/day 0.073 hours/ns 38.061 steps/s 2023-02-14 15:30:35,240 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 150 152.43 -11087 16706 -27794 -27794 0.0084576 0.0057908 -0.0010858 429.07 2023-02-14 15:30:37,264 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020451 Performance: 329.004 ns/day 0.073 hours/ns 38.079 steps/s 2023-02-14 15:30:37,829 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 160 149.78 -11354 16416 -27770 -27770 0.010924 0.0061337 -0.0010763 463.75 2023-02-14 15:30:39,860 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020433 Performance: 329.222 ns/day 0.073 hours/ns 38.104 steps/s 2023-02-14 15:30:40,348 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 170 148.81 -11481 16309 -27791 -27791 0.011201 0.0064766 -0.0010667 497.15 2023-02-14 15:30:42,457 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020238 Performance: 329.417 ns/day 0.073 hours/ns 38.127 steps/s 2023-02-14 15:30:43,085 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 180 149.54 -11310 16390 -27700 -27700 0.013201 0.0069718 -0.0017334 525.16 2023-02-14 15:30:45,133 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020314 Performance: 329.066 ns/day 0.073 hours/ns 38.086 steps/s 2023-02-14 15:30:45,438 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 190 149.68 -11467 16405 -27872 -27872 0.011963 0.0066289 -0.0018001 553.37 2023-02-14 15:30:47,755 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.020553 Performance: 329.087 ns/day 0.073 hours/ns 38.089 steps/s 2023-02-14 15:30:48,161 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 200 148.69 -11469 16296 -27765 -27765 0.011829 0.0083433 -0.0014477 605.05 2023-02-14 15:30:50,355 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020494 Performance: 329.240 ns/day 0.073 hours/ns 38.106 steps/s 2023-02-14 15:30:50,884 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 210 152.64 -11031 16729 -27761 -27761 0.011582 0.0079433 -0.00083814 643.92 2023-02-14 15:30:52,921 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020315 Performance: 329.569 ns/day 0.073 hours/ns 38.145 steps/s 2023-02-14 15:30:53,467 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 220 151.95 -11220 16654 -27874 -27874 0.012648 0.0077338 -0.0014763 645.14 2023-02-14 15:30:55,536 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.020521 Performance: 329.609 ns/day 0.073 hours/ns 38.149 steps/s 2023-02-14 15:30:56,029 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 230 151.67 -11063 16623 -27687 -27687 0.014925 0.0081528 -0.00065718 696.54 2023-02-14 15:30:58,141 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.020369 Performance: 329.693 ns/day 0.073 hours/ns 38.159 steps/s 2023-02-14 15:30:58,556 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 240 148.4 -11621 16265 -27885 -27885 0.015334 0.0094291 -0.0010096 714.97 2023-02-14 15:31:00,737 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020577 Performance: 329.818 ns/day 0.073 hours/ns 38.173 steps/s 2023-02-14 15:31:01,352 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 250 150.11 -11142 16452 -27594 -27594 0.016344 0.010515 -0.00049527 757.57 2023-02-14 15:31:03,390 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020472 Performance: 329.655 ns/day 0.073 hours/ns 38.155 steps/s 2023-02-14 15:31:03,962 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 260 148.56 -11569 16282 -27851 -27851 0.018592 0.011067 6.1908e-05 781.35 2023-02-14 15:31:06,013 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.020472 Performance: 329.646 ns/day 0.073 hours/ns 38.153 steps/s 2023-02-14 15:31:06,563 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 270 150.37 -11251 16481 -27732 -27732 0.02022 0.011853 0.0013525 817.16 2023-02-14 15:31:08,593 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.020366 Performance: 329.829 ns/day 0.073 hours/ns 38.175 steps/s 2023-02-14 15:31:09,119 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 280 150.99 -11345 16548 -27893 -27893 0.021444 0.012858 0.0016001 852.35 2023-02-14 15:31:11,257 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020374 Performance: 329.636 ns/day 0.073 hours/ns 38.152 steps/s 2023-02-14 15:31:11,870 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 290 149.4 -11378 16375 -27753 -27753 0.022649 0.014248 0.00090481 849.43 2023-02-14 15:31:13,903 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.020308 Performance: 329.532 ns/day 0.073 hours/ns 38.140 steps/s 2023-02-14 15:31:14,465 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 300 151.18 -11221 16569 -27790 -27790 0.023792 0.016106 0.0016001 897.47 2023-02-14 15:31:16,494 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020459 Performance: 329.659 ns/day 0.073 hours/ns 38.155 steps/s 2023-02-14 15:31:17,026 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 310 149.87 -11471 16426 -27898 -27898 0.024392 0.017696 0.0018382 939.46 2023-02-14 15:31:19,070 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.020552 Performance: 329.836 ns/day 0.073 hours/ns 38.175 steps/s 2023-02-14 15:31:19,541 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 320 148.59 -11653 16286 -27939 -27939 0.025411 0.019106 0.001743 946.67 2023-02-14 15:31:21,692 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020608 Performance: 329.826 ns/day 0.073 hours/ns 38.174 steps/s 2023-02-14 15:31:22,228 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 330 150.34 -11254 16478 -27732 -27732 0.024954 0.01863 0.00068575 1003.5 2023-02-14 15:31:24,268 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.021698 Performance: 329.987 ns/day 0.073 hours/ns 38.193 steps/s 2023-02-14 15:31:24,650 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 340 149.2 -11409 16352 -27761 -27761 0.02644 0.020077 -0.0018287 1011.8 2023-02-14 15:31:26,829 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.020471 Performance: 330.192 ns/day 0.073 hours/ns 38.217 steps/s 2023-02-14 15:31:27,394 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 350 151.95 -11195 16654 -27849 -27849 0.027697 0.021487 -0.0026668 1029.7 2023-02-14 15:31:29,436 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020630 Performance: 330.226 ns/day 0.073 hours/ns 38.221 steps/s 2023-02-14 15:31:29,773 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 360 151.66 -11057 16623 -27680 -27680 0.02903 0.022296 -0.0033145 1081.7 2023-02-14 15:31:32,072 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020632 Performance: 330.160 ns/day 0.073 hours/ns 38.213 steps/s 2023-02-14 15:31:32,636 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 370 149.76 -11102 16414 -27516 -27516 0.02964 0.02322 -0.0027049 1104.1 2023-02-14 15:31:34,682 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.020405 Performance: 330.182 ns/day 0.073 hours/ns 38.215 steps/s 2023-02-14 15:31:35,104 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 380 151.37 -11126 16590 -27716 -27716 0.029916 0.022687 -0.0022668 1147.4 2023-02-14 15:31:37,289 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.020384 Performance: 330.214 ns/day 0.073 hours/ns 38.219 steps/s 2023-02-14 15:31:37,694 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 390 149.83 -11402 16421 -27824 -27824 0.029325 0.023201 -0.0025049 1149.8 2023-02-14 15:31:39,873 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020513 Performance: 330.318 ns/day 0.073 hours/ns 38.231 steps/s 2023-02-14 15:31:40,314 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 400 149.49 -11290 16384 -27674 -27674 0.028954 0.022897 -0.0021835 1188.2 2023-02-14 15:31:42,545 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.020447 Performance: 330.143 ns/day 0.073 hours/ns 38.211 steps/s 2023-02-14 15:31:43,011 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 410 149.65 -11350 16402 -27752 -27752 0.030011 0.023011 -0.004305 1211.1 2023-02-14 15:31:45,165 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020470 Performance: 330.135 ns/day 0.073 hours/ns 38.210 steps/s 2023-02-14 15:31:45,791 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 420 149.39 -11326 16373 -27699 -27699 0.029754 0.024325 -0.0032383 1261.7 2023-02-14 15:31:47,828 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020503 Performance: 330.001 ns/day 0.073 hours/ns 38.195 steps/s 2023-02-14 15:31:48,238 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 430 148.93 -11497 16323 -27820 -27820 0.032078 0.024611 -0.0031049 1255.8 2023-02-14 15:31:50,419 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020569 Performance: 330.078 ns/day 0.073 hours/ns 38.204 steps/s 2023-02-14 15:31:51,852 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 440 148.66 -11361 16293 -27654 -27654 0.033183 0.025287 -0.0020573 1305.1 2023-02-14 15:31:54,000 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020403 Performance: 327.401 ns/day 0.073 hours/ns 37.894 steps/s 2023-02-14 15:31:55,157 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 450 151.84 -11042 16642 -27684 -27684 0.033126 0.025601 -0.0022096 1304.4 2023-02-14 15:31:57,217 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020473 Performance: 325.848 ns/day 0.074 hours/ns 37.714 steps/s 2023-02-14 15:31:57,701 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 460 148.19 -11541 16242 -27783 -27783 0.034135 0.026973 -0.0029144 1328.6 2023-02-14 15:31:59,855 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020454 Performance: 325.883 ns/day 0.074 hours/ns 37.718 steps/s 2023-02-14 15:32:00,257 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 470 149.92 -11330 16432 -27761 -27761 0.034916 0.028249 -0.0038383 1353.3 2023-02-14 15:32:02,447 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.020537 Performance: 326.037 ns/day 0.074 hours/ns 37.736 steps/s 2023-02-14 15:32:02,894 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 480 148.71 -11447 16299 -27746 -27746 0.035145 0.029211 -0.0036573 1388.2 2023-02-14 15:32:05,118 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020371 Performance: 325.983 ns/day 0.074 hours/ns 37.730 steps/s 2023-02-14 15:32:05,676 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 490 149.85 -11180 16424 -27604 -27604 0.036326 0.030002 -0.0034288 1414 2023-02-14 15:32:07,708 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.020383 Performance: 326.132 ns/day 0.074 hours/ns 37.747 steps/s 2023-02-14 15:32:08,108 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 500 151.92 -11172 16650 -27823 -27823 0.037374 0.030135 -0.0036193 1441 2023-02-14 15:32:10,334 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020432 Performance: 326.188 ns/day 0.074 hours/ns 37.753 steps/s 2023-02-14 15:32:10,776 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 510 148.51 -11566 16277 -27843 -27843 0.037602 0.030821 -0.0041098 1459.4 2023-02-14 15:32:12,947 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020376 Performance: 326.272 ns/day 0.074 hours/ns 37.763 steps/s 2023-02-14 15:32:13,657 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 520 149.87 -11317 16425 -27743 -27743 0.038764 0.032345 -0.0041145 1483 2023-02-14 15:32:15,712 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020547 Performance: 326.002 ns/day 0.074 hours/ns 37.732 steps/s 2023-02-14 15:32:16,286 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 530 150.68 -11271 16515 -27786 -27786 0.03825 0.032268 -0.0041717 1530.1 2023-02-14 15:32:18,357 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020465 Performance: 326.014 ns/day 0.074 hours/ns 37.733 steps/s 2023-02-14 15:32:18,908 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 540 149.61 -11444 16398 -27841 -27841 0.038936 0.033126 -0.0039621 1521.5 2023-02-14 15:32:20,960 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020510 Performance: 326.119 ns/day 0.074 hours/ns 37.745 steps/s 2023-02-14 15:32:21,399 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 550 151.35 -11349 16588 -27938 -27938 0.039031 0.033316 -0.0030287 1558.7 2023-02-14 15:32:23,585 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020449 Performance: 326.172 ns/day 0.074 hours/ns 37.751 steps/s 2023-02-14 15:32:24,131 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 560 150.28 -11298 16471 -27769 -27769 0.03905 0.033926 -0.0025335 1618.4 2023-02-14 15:32:26,254 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.020452 Performance: 326.129 ns/day 0.074 hours/ns 37.746 steps/s 2023-02-14 15:32:26,751 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 570 150.02 -11304 16442 -27746 -27746 0.040574 0.034354 -0.0042669 1645 2023-02-14 15:32:28,893 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020524 Performance: 326.152 ns/day 0.074 hours/ns 37.749 steps/s 2023-02-14 15:32:29,398 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 580 151.22 -11176 16574 -27750 -27750 0.041259 0.034478 -0.0036002 1662.8 2023-02-14 15:32:31,485 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.020651 Performance: 326.270 ns/day 0.074 hours/ns 37.763 steps/s 2023-02-14 15:32:32,161 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 590 150.31 -11522 16475 -27997 -27997 0.041888 0.036812 -0.0030573 1674.7 2023-02-14 15:32:34,225 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.021814 Performance: 326.082 ns/day 0.074 hours/ns 37.741 steps/s 2023-02-14 15:32:34,697 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 600 148.92 -11331 16322 -27652 -27652 0.041679 0.037412 -0.0020668 1698.9 2023-02-14 15:32:36,878 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020457 Performance: 326.074 ns/day 0.074 hours/ns 37.740 steps/s 2023-02-14 15:32:37,462 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 610 152.17 -10955 16678 -27633 -27633 0.043469 0.038555 -0.0016763 1712.7 2023-02-14 15:32:39,496 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020492 Performance: 326.138 ns/day 0.074 hours/ns 37.747 steps/s 2023-02-14 15:32:40,106 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 620 151.2 -11111 16572 -27683 -27683 0.044041 0.040002 -0.0013525 1748.8 2023-02-14 15:32:42,162 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020485 Performance: 326.105 ns/day 0.074 hours/ns 37.744 steps/s 2023-02-14 15:32:42,623 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 630 153.37 -11039 16809 -27848 -27848 0.044436 0.039659 -0.00064766 1797.5 2023-02-14 15:32:44,871 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.020499 Performance: 325.990 ns/day 0.074 hours/ns 37.730 steps/s 2023-02-14 15:32:45,463 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 640 149.48 -11281 16383 -27664 -27664 0.045336 0.040117 -0.00083814 1841.1 2023-02-14 15:32:47,503 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.020353 Performance: 326.025 ns/day 0.074 hours/ns 37.734 steps/s 2023-02-14 15:32:48,066 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 650 149.92 -11263 16431 -27695 -27695 0.04526 0.042183 -0.0012382 1875.1 2023-02-14 15:32:50,100 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.020574 Performance: 326.125 ns/day 0.074 hours/ns 37.746 steps/s 2023-02-14 15:32:50,777 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 660 150.03 -11487 16444 -27931 -27931 0.045717 0.042288 -0.0010096 1863.1 2023-02-14 15:32:52,835 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020593 Performance: 325.968 ns/day 0.074 hours/ns 37.728 steps/s 2023-02-14 15:32:53,394 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 670 151.19 -11223 16570 -27793 -27793 0.047603 0.041907 -0.0014096 1890.9 2023-02-14 15:32:55,601 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.020583 Performance: 325.759 ns/day 0.074 hours/ns 37.704 steps/s 2023-02-14 15:32:56,063 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 680 150.3 -11239 16473 -27712 -27712 0.048441 0.042631 -0.0016572 1919.8 2023-02-14 15:32:58,211 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.020525 Performance: 325.833 ns/day 0.074 hours/ns 37.712 steps/s 2023-02-14 15:32:58,544 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 690 149.06 -11389 16337 -27726 -27726 0.047241 0.04206 -0.0034288 1920.6 2023-02-14 15:33:00,824 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020529 Performance: 325.901 ns/day 0.074 hours/ns 37.720 steps/s 2023-02-14 15:33:01,269 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 700 149.03 -11405 16334 -27739 -27739 0.048574 0.041993 -0.0034192 1956.1 2023-02-14 15:33:03,476 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020615 Performance: 325.900 ns/day 0.074 hours/ns 37.720 steps/s 2023-02-14 15:33:04,034 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 710 149.51 -11409 16387 -27795 -27795 0.049336 0.041526 -0.0041717 1977.6 2023-02-14 15:33:06,115 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020553 Performance: 325.920 ns/day 0.074 hours/ns 37.722 steps/s 2023-02-14 15:33:06,610 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 720 148.81 -11525 16310 -27836 -27836 0.048841 0.042117 -0.0031621 2009 2023-02-14 15:33:08,752 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.020494 Performance: 325.944 ns/day 0.074 hours/ns 37.725 steps/s 2023-02-14 15:33:09,338 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 730 149.35 -11392 16369 -27761 -27761 0.048565 0.043583 -0.0036573 2052.2 2023-02-14 15:33:11,369 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020355 Performance: 326.000 ns/day 0.074 hours/ns 37.731 steps/s 2023-02-14 15:33:11,900 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 740 150.26 -11389 16468 -27857 -27857 0.050974 0.043698 -0.0042669 2061.7 2023-02-14 15:33:13,941 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020675 Performance: 326.128 ns/day 0.074 hours/ns 37.746 steps/s 2023-02-14 15:33:14,459 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 750 146.92 -11754 16102 -27856 -27856 0.051755 0.044774 -0.0041336 2086.7 2023-02-14 15:33:16,562 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020556 Performance: 326.175 ns/day 0.074 hours/ns 37.752 steps/s 2023-02-14 15:33:17,076 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 760 150.64 -11361 16511 -27872 -27872 0.053108 0.046365 -0.0051812 2115 2023-02-14 15:33:19,221 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.020521 Performance: 326.158 ns/day 0.074 hours/ns 37.750 steps/s 2023-02-14 15:33:19,670 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 770 150.75 -11147 16522 -27670 -27670 0.052308 0.045031 -0.0048765 2144.3 2023-02-14 15:33:21,884 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.020582 Performance: 326.135 ns/day 0.074 hours/ns 37.747 steps/s 2023-02-14 15:33:22,510 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 780 150.04 -11368 16444 -27813 -27813 0.053755 0.045603 -0.0056384 2194.4 2023-02-14 15:33:24,556 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020615 Performance: 326.101 ns/day 0.074 hours/ns 37.743 steps/s 2023-02-14 15:33:25,153 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 790 151.33 -11517 16586 -28103 -28103 0.05387 0.047269 -0.0046003 2231.7 2023-02-14 15:33:27,313 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.020575 Performance: 325.936 ns/day 0.074 hours/ns 37.724 steps/s 2023-02-14 15:33:27,959 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 800 150.52 -11324 16498 -27821 -27821 0.053994 0.048231 -0.004705 2271.3 2023-02-14 15:33:30,129 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020557 Performance: 325.684 ns/day 0.074 hours/ns 37.695 steps/s 2023-02-14 15:33:30,719 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 810 151.66 -11238 16622 -27859 -27859 0.054308 0.049488 -0.0043812 2294.2 2023-02-14 15:33:32,762 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.020494 Performance: 325.715 ns/day 0.074 hours/ns 37.698 steps/s 2023-02-14 15:33:33,307 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 820 151.9 -11178 16648 -27826 -27826 0.05467 0.050022 -0.0038383 2327.4 2023-02-14 15:33:35,559 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020540 Performance: 325.502 ns/day 0.074 hours/ns 37.674 steps/s 2023-02-14 15:33:36,005 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 830 151.12 -11195 16563 -27758 -27758 0.056422 0.050898 -0.0048003 2356.7 2023-02-14 15:33:38,185 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020485 Performance: 325.543 ns/day 0.074 hours/ns 37.679 steps/s 2023-02-14 15:33:38,776 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 840 152.54 -11052 16719 -27771 -27771 0.056394 0.051722 -0.0053336 2378.3 2023-02-14 15:33:40,812 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.020500 Performance: 325.581 ns/day 0.074 hours/ns 37.683 steps/s 2023-02-14 15:33:41,372 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 850 149.87 -11181 16426 -27607 -27607 0.055546 0.051451 -0.0051241 2421.3 2023-02-14 15:33:43,401 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020555 Performance: 325.674 ns/day 0.074 hours/ns 37.694 steps/s 2023-02-14 15:33:43,887 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 860 148.23 -11387 16246 -27633 -27633 0.055698 0.052155 -0.0051812 2456.8 2023-02-14 15:33:46,024 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.023154 Performance: 325.716 ns/day 0.074 hours/ns 37.699 steps/s 2023-02-14 15:33:46,489 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 870 150.08 -11265 16449 -27714 -27714 0.056651 0.05387 -0.0043193 2467.1 2023-02-14 15:33:48,649 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020717 Performance: 325.755 ns/day 0.074 hours/ns 37.703 steps/s 2023-02-14 15:33:49,250 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 880 149.78 -11499 16416 -27915 -27915 0.057946 0.054651 -0.0051812 2482.7 2023-02-14 15:33:51,307 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.020451 Performance: 325.747 ns/day 0.074 hours/ns 37.702 steps/s 2023-02-14 15:33:52,028 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 890 152.07 -11358 16667 -28025 -28025 0.058822 0.055317 -0.0054098 2510.4 2023-02-14 15:33:54,077 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.020415 Performance: 325.586 ns/day 0.074 hours/ns 37.684 steps/s 2023-02-14 15:33:54,617 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 900 148.43 -11481 16268 -27750 -27750 0.05928 0.054346 -0.0047717 2558.9 2023-02-14 15:33:56,687 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020535 Performance: 325.646 ns/day 0.074 hours/ns 37.690 steps/s 2023-02-14 15:33:57,785 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 910 148.14 -11698 16236 -27934 -27934 0.059841 0.056156 -0.0053146 2582.6 2023-02-14 15:33:59,829 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020420 Performance: 324.995 ns/day 0.074 hours/ns 37.615 steps/s 2023-02-14 15:34:01,010 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 920 150.41 -11323 16485 -27808 -27808 0.060194 0.057298 -0.0053336 2603 2023-02-14 15:34:03,095 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020476 Performance: 324.198 ns/day 0.074 hours/ns 37.523 steps/s 2023-02-14 15:34:04,466 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 930 151.24 -11009 16576 -27585 -27585 0.060194 0.057679 -0.0058099 2645.5 2023-02-14 15:34:06,550 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020435 Performance: 323.179 ns/day 0.074 hours/ns 37.405 steps/s 2023-02-14 15:34:07,105 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 940 151.78 -11012 16635 -27647 -27647 0.060899 0.057984 -0.005867 2683.2 2023-02-14 15:34:09,140 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020429 Performance: 323.285 ns/day 0.074 hours/ns 37.417 steps/s 2023-02-14 15:34:09,718 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 950 152.03 -11097 16662 -27760 -27760 0.061661 0.058041 -0.0060765 2720.2 2023-02-14 15:34:11,752 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020377 Performance: 323.361 ns/day 0.074 hours/ns 37.426 steps/s 2023-02-14 15:34:12,386 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 960 149.98 -11217 16438 -27655 -27655 0.063165 0.058994 -0.0064004 2743.2 2023-02-14 15:34:14,436 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020554 Performance: 323.347 ns/day 0.074 hours/ns 37.424 steps/s 2023-02-14 15:34:14,999 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 970 149.7 -11153 16407 -27560 -27560 0.064118 0.060118 -0.0069718 2752.6 2023-02-14 15:34:17,034 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020216 Performance: 323.438 ns/day 0.074 hours/ns 37.435 steps/s 2023-02-14 15:34:17,607 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 980 151.07 -11197 16557 -27754 -27754 0.064956 0.060689 -0.0060575 2791.5 2023-02-14 15:34:19,636 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020521 Performance: 323.523 ns/day 0.074 hours/ns 37.445 steps/s 2023-02-14 15:34:20,054 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 990 150.92 -11237 16541 -27779 -27779 0.067775 0.060213 -0.0066289 2795.7 2023-02-14 15:34:22,191 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.020588 Performance: 323.663 ns/day 0.074 hours/ns 37.461 steps/s 2023-02-14 15:34:22,738 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 1000 147.87 -11632 16207 -27838 -27838 0.069937 0.062099 -0.0070861 2826 2023-02-14 15:34:24,807 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.020541 Performance: 323.728 ns/day 0.074 hours/ns 37.468 steps/s 2023-02-14 15:34:27,258 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10100 1010 152.28 -10881 16690 -27571 -27571 0.070061 0.061565 -0.0079624 2885.8 2023-02-14 15:34:29,502 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020355 Performance: 321.336 ns/day 0.075 hours/ns 37.192 steps/s 2023-02-14 15:34:30,043 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10200 1020 151.73 -10923 16630 -27553 -27553 0.071585 0.06248 -0.0096958 2867.4 2023-02-14 15:34:32,093 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.020571 Performance: 321.450 ns/day 0.075 hours/ns 37.205 steps/s 2023-02-14 15:34:32,687 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10300 1030 147.7 -11406 16189 -27595 -27595 0.071756 0.063013 -0.010005 2912.7 2023-02-14 15:34:34,738 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020643 Performance: 321.498 ns/day 0.075 hours/ns 37.210 steps/s 2023-02-14 15:34:35,182 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10400 1040 152.51 -11090 16715 -27806 -27806 0.072118 0.063108 -0.010258 2927.2 2023-02-14 15:34:37,391 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020433 Performance: 321.538 ns/day 0.075 hours/ns 37.215 steps/s 2023-02-14 15:34:37,985 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 1050 151.28 -10970 16580 -27550 -27550 0.073204 0.063365 -0.011163 2961.3 2023-02-14 15:34:40,018 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020481 Performance: 321.605 ns/day 0.075 hours/ns 37.223 steps/s 2023-02-14 15:34:40,495 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10600 1060 147.32 -11509 16146 -27655 -27655 0.07389 0.063661 -0.012039 2987 2023-02-14 15:34:42,631 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020713 Performance: 321.688 ns/day 0.075 hours/ns 37.232 steps/s 2023-02-14 15:34:43,263 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10700 1070 148.08 -11506 16230 -27735 -27735 0.074785 0.064918 -0.011448 3028.4 2023-02-14 15:34:45,323 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020568 Performance: 321.681 ns/day 0.075 hours/ns 37.232 steps/s 2023-02-14 15:34:45,783 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10800 1080 151.08 -11349 16559 -27908 -27908 0.07549 0.066594 -0.012077 3058.7 2023-02-14 15:34:47,954 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020544 Performance: 321.742 ns/day 0.075 hours/ns 37.239 steps/s 2023-02-14 15:34:48,264 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10900 1090 151.5 -11147 16604 -27751 -27751 0.077547 0.067566 -0.012582 3083.4 2023-02-14 15:34:50,551 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020538 Performance: 321.837 ns/day 0.075 hours/ns 37.250 steps/s 2023-02-14 15:34:51,055 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 1100 151.48 -11115 16602 -27717 -27717 0.078843 0.068842 -0.01181 3094.4 2023-02-14 15:34:53,190 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020534 Performance: 321.886 ns/day 0.075 hours/ns 37.255 steps/s 2023-02-14 15:34:53,868 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11100 1110 151.51 -11223 16606 -27828 -27828 0.079776 0.069318 -0.012553 3120.1 2023-02-14 15:34:55,914 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020548 Performance: 321.844 ns/day 0.075 hours/ns 37.250 steps/s 2023-02-14 15:34:56,365 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 1120 151.4 -11076 16593 -27669 -27669 0.081471 0.070633 -0.012553 3163.6 2023-02-14 15:34:58,564 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020505 Performance: 321.881 ns/day 0.075 hours/ns 37.255 steps/s 2023-02-14 15:34:59,164 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11300 1130 147.04 -11635 16116 -27750 -27750 0.080957 0.070061 -0.012991 3194.1 2023-02-14 15:35:01,209 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.020357 Performance: 321.922 ns/day 0.075 hours/ns 37.259 steps/s 2023-02-14 15:35:01,770 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11400 1140 149.98 -11504 16438 -27943 -27943 0.082062 0.071556 -0.014534 3213.3 2023-02-14 15:35:03,801 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.020533 Performance: 322.018 ns/day 0.075 hours/ns 37.271 steps/s 2023-02-14 15:35:04,225 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 1150 148.7 -11485 16298 -27783 -27783 0.083062 0.072728 -0.014127 3234 2023-02-14 15:35:06,444 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020367 Performance: 322.059 ns/day 0.075 hours/ns 37.275 steps/s 2023-02-14 15:35:06,963 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11600 1160 150.16 -11457 16458 -27915 -27915 0.084519 0.072785 -0.014248 3243.9 2023-02-14 15:35:09,185 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.020664 Performance: 322.000 ns/day 0.075 hours/ns 37.269 steps/s 2023-02-14 15:35:09,705 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11700 1170 148.33 -11345 16257 -27602 -27602 0.085071 0.073318 -0.012953 3313.1 2023-02-14 15:35:11,814 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020353 Performance: 322.055 ns/day 0.075 hours/ns 37.275 steps/s 2023-02-14 15:35:12,464 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11800 1180 151.71 -11115 16628 -27743 -27743 0.086081 0.074357 -0.013801 3331.4 2023-02-14 15:35:14,522 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.020413 Performance: 322.029 ns/day 0.075 hours/ns 37.272 steps/s 2023-02-14 15:35:15,100 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11900 1190 149.97 -11333 16436 -27769 -27769 0.087281 0.074214 -0.014029 3354.7 2023-02-14 15:35:17,144 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020409 Performance: 322.090 ns/day 0.075 hours/ns 37.279 steps/s 2023-02-14 15:35:17,790 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 1200 149.64 -11261 16401 -27662 -27662 0.088291 0.074233 -0.015258 3360.5 2023-02-14 15:35:19,830 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020467 Performance: 322.087 ns/day 0.075 hours/ns 37.279 steps/s 2023-02-14 15:35:20,229 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12100 1210 148.67 -11563 16295 -27858 -27858 0.088576 0.074099 -0.015849 3378 2023-02-14 15:35:22,445 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020328 Performance: 322.153 ns/day 0.074 hours/ns 37.286 steps/s 2023-02-14 15:35:23,002 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12200 1220 148.86 -11526 16315 -27840 -27840 0.088672 0.076376 -0.016534 3430.3 2023-02-14 15:35:25,073 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020575 Performance: 322.206 ns/day 0.074 hours/ns 37.292 steps/s 2023-02-14 15:35:25,622 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12300 1230 152.95 -10841 16763 -27604 -27604 0.089953 0.077147 -0.016544 3494.2 2023-02-14 15:35:27,752 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020461 Performance: 322.208 ns/day 0.074 hours/ns 37.293 steps/s 2023-02-14 15:35:28,364 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12400 1240 149.04 -11493 16335 -27828 -27828 0.090615 0.078385 -0.016306 3531.1 2023-02-14 15:35:30,410 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020552 Performance: 322.231 ns/day 0.074 hours/ns 37.295 steps/s 2023-02-14 15:35:30,840 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 1250 149.47 -11448 16382 -27829 -27829 0.092762 0.078338 -0.017258 3550.4 2023-02-14 15:35:33,046 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.020397 Performance: 322.274 ns/day 0.074 hours/ns 37.300 steps/s 2023-02-14 15:35:33,627 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12600 1260 148.84 -11362 16313 -27675 -27675 0.094329 0.077528 -0.017701 3608.5 2023-02-14 15:35:35,689 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020441 Performance: 322.310 ns/day 0.074 hours/ns 37.304 steps/s 2023-02-14 15:35:36,304 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12700 1270 150.58 -11320 16504 -27824 -27824 0.093281 0.078062 -0.016763 3618.5 2023-02-14 15:35:38,336 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020336 Performance: 322.342 ns/day 0.074 hours/ns 37.308 steps/s 2023-02-14 15:35:38,872 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12800 1280 150.61 -11125 16507 -27633 -27633 0.093443 0.077966 -0.016534 3656.2 2023-02-14 15:35:40,976 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.020531 Performance: 322.380 ns/day 0.074 hours/ns 37.312 steps/s 2023-02-14 15:35:41,556 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12900 1290 150.2 -11431 16462 -27893 -27893 0.095548 0.078328 -0.016858 3676.7 2023-02-14 15:35:43,597 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020384 Performance: 322.434 ns/day 0.074 hours/ns 37.319 steps/s 2023-02-14 15:35:44,161 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 1300 151.13 -11225 16565 -27789 -27789 0.095853 0.079166 -0.016072 3724 2023-02-14 15:35:46,210 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020543 Performance: 322.495 ns/day 0.074 hours/ns 37.326 steps/s 2023-02-14 15:35:46,669 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13100 1310 150.55 -11394 16501 -27895 -27895 0.096558 0.079566 -0.016458 3733 2023-02-14 15:35:48,823 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.020510 Performance: 322.555 ns/day 0.074 hours/ns 37.333 steps/s 2023-02-14 15:35:49,315 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13200 1320 150 -11305 16440 -27746 -27746 0.09791 0.080519 -0.016591 3779.6 2023-02-14 15:35:51,450 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.020517 Performance: 322.602 ns/day 0.074 hours/ns 37.338 steps/s 2023-02-14 15:35:51,944 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13300 1330 148.61 -11556 16288 -27844 -27844 0.099358 0.080328 -0.016563 3815.4 2023-02-14 15:35:54,108 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.026534 Performance: 322.621 ns/day 0.074 hours/ns 37.340 steps/s 2023-02-14 15:35:54,655 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 1340 152.74 -11187 16741 -27928 -27928 0.10008 0.082138 -0.015506 3840.9 2023-02-14 15:35:56,753 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.020367 Performance: 322.650 ns/day 0.074 hours/ns 37.344 steps/s 2023-02-14 15:35:57,340 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 1350 150.92 -11160 16541 -27701 -27701 0.10101 0.083214 -0.016077 3885.6 2023-02-14 15:35:59,378 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020514 Performance: 322.697 ns/day 0.074 hours/ns 37.349 steps/s 2023-02-14 15:35:59,854 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13600 1360 149.21 -11458 16354 -27812 -27812 0.10173 0.085395 -0.016839 3904.6 2023-02-14 15:36:02,036 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020534 Performance: 322.714 ns/day 0.074 hours/ns 37.351 steps/s 2023-02-14 15:36:02,637 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13700 1370 150.98 -11327 16548 -27874 -27874 0.10307 0.085833 -0.016401 3935.9 2023-02-14 15:36:04,682 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.020486 Performance: 322.741 ns/day 0.074 hours/ns 37.354 steps/s 2023-02-14 15:36:05,222 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13800 1380 149 -11482 16330 -27812 -27812 0.10431 0.086938 -0.016982 3967.5 2023-02-14 15:36:07,279 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020546 Performance: 322.811 ns/day 0.074 hours/ns 37.362 steps/s 2023-02-14 15:36:07,721 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13900 1390 153.04 -10920 16773 -27693 -27693 0.10633 0.086569 -0.018744 3981.8 2023-02-14 15:36:09,904 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020642 Performance: 322.855 ns/day 0.074 hours/ns 37.368 steps/s 2023-02-14 15:36:10,265 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 1400 150.62 -11083 16508 -27591 -27591 0.10728 0.086776 -0.020496 4036.5 2023-02-14 15:36:12,565 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.020379 Performance: 322.868 ns/day 0.074 hours/ns 37.369 steps/s 2023-02-14 15:36:13,035 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14100 1410 151.27 -10976 16579 -27555 -27555 0.10635 0.087776 -0.019887 4050.3 2023-02-14 15:36:15,190 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020360 Performance: 322.911 ns/day 0.074 hours/ns 37.374 steps/s 2023-02-14 15:36:15,792 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 1420 150.73 -11228 16521 -27749 -27749 0.10663 0.086848 -0.018744 4064.1 2023-02-14 15:36:17,840 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020554 Performance: 322.933 ns/day 0.074 hours/ns 37.376 steps/s 2023-02-14 15:36:18,409 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 1430 149.84 -11436 16423 -27859 -27859 0.10644 0.087072 -0.01863 4083.1 2023-02-14 15:36:20,450 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.020605 Performance: 322.987 ns/day 0.074 hours/ns 37.383 steps/s 2023-02-14 15:36:20,923 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14400 1440 149.98 -11418 16438 -27856 -27856 0.10533 0.087291 -0.018782 4134.3 2023-02-14 15:36:23,072 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020527 Performance: 323.032 ns/day 0.074 hours/ns 37.388 steps/s 2023-02-14 15:36:23,622 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 1450 150.49 -11261 16494 -27755 -27755 0.10555 0.088615 -0.01823 4164.4 2023-02-14 15:36:25,693 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.020335 Performance: 323.076 ns/day 0.074 hours/ns 37.393 steps/s 2023-02-14 15:36:26,258 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14600 1460 151.3 -11400 16583 -27983 -27983 0.10469 0.089796 -0.018296 4195.8 2023-02-14 15:36:28,308 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020595 Performance: 323.125 ns/day 0.074 hours/ns 37.399 steps/s 2023-02-14 15:36:28,719 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14700 1470 150.76 -11121 16523 -27644 -27644 0.10431 0.090443 -0.018553 4236.5 2023-02-14 15:36:30,919 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020381 Performance: 323.176 ns/day 0.074 hours/ns 37.405 steps/s 2023-02-14 15:36:31,411 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14800 1480 150.83 -11166 16531 -27697 -27697 0.10507 0.090786 -0.01843 4244.6 2023-02-14 15:36:33,593 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020557 Performance: 323.176 ns/day 0.074 hours/ns 37.405 steps/s 2023-02-14 15:36:34,178 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14900 1490 148.33 -11612 16257 -27870 -27870 0.10522 0.0911 -0.017791 4268.1 2023-02-14 15:36:36,221 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.020404 Performance: 323.213 ns/day 0.074 hours/ns 37.409 steps/s 2023-02-14 15:36:36,651 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 1500 149.03 -11333 16334 -27666 -27666 0.1053 0.090519 -0.017144 4281.2 2023-02-14 15:36:38,853 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020432 Performance: 323.246 ns/day 0.074 hours/ns 37.413 steps/s 2023-02-14 15:36:39,295 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15100 1510 151.69 -11043 16625 -27668 -27668 0.10526 0.091529 -0.017753 4293.2 2023-02-14 15:36:41,460 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.020543 Performance: 323.298 ns/day 0.074 hours/ns 37.419 steps/s 2023-02-14 15:36:42,085 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15200 1520 149.3 -11411 16363 -27775 -27775 0.10488 0.092005 -0.019477 4333.2 2023-02-14 15:36:44,118 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.021682 Performance: 323.309 ns/day 0.074 hours/ns 37.420 steps/s 2023-02-14 15:36:44,708 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15300 1530 151.38 -11158 16591 -27749 -27749 0.10479 0.091872 -0.020649 4332.5 2023-02-14 15:36:46,757 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020421 Performance: 323.336 ns/day 0.074 hours/ns 37.423 steps/s 2023-02-14 15:36:47,255 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15400 1540 152.02 -11055 16661 -27716 -27716 0.10423 0.09231 -0.019268 4371.4 2023-02-14 15:36:49,424 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020312 Performance: 323.340 ns/day 0.074 hours/ns 37.424 steps/s 2023-02-14 15:36:49,880 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 1550 150.59 -11189 16505 -27694 -27694 0.10549 0.092958 -0.019544 4385.1 2023-02-14 15:36:52,107 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.020418 Performance: 323.332 ns/day 0.074 hours/ns 37.423 steps/s 2023-02-14 15:36:52,703 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15600 1560 149.44 -11351 16379 -27729 -27729 0.1077 0.092539 -0.01882 4400.5 2023-02-14 15:36:54,750 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020505 Performance: 323.354 ns/day 0.074 hours/ns 37.425 steps/s 2023-02-14 15:36:55,298 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15700 1570 145.87 -11787 15987 -27774 -27774 0.10812 0.09312 -0.017353 4434.7 2023-02-14 15:36:57,402 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020457 Performance: 323.369 ns/day 0.074 hours/ns 37.427 steps/s 2023-02-14 15:36:58,112 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15800 1580 150 -11355 16440 -27795 -27795 0.10847 0.094253 -0.017296 4455.4 2023-02-14 15:37:00,179 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.020362 Performance: 323.289 ns/day 0.074 hours/ns 37.418 steps/s 2023-02-14 15:37:00,789 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15900 1590 152.13 -11147 16674 -27821 -27821 0.10938 0.093643 -0.018344 4465 2023-02-14 15:37:02,816 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.020412 Performance: 323.316 ns/day 0.074 hours/ns 37.421 steps/s 2023-02-14 15:37:03,506 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 1600 149.55 -11372 16390 -27762 -27762 0.11111 0.093148 -0.01722 4495.9 2023-02-14 15:37:05,555 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020540 Performance: 323.266 ns/day 0.074 hours/ns 37.415 steps/s 2023-02-14 15:37:06,643 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16100 1610 148.65 -11432 16292 -27724 -27724 0.11155 0.093758 -0.017887 4533.9 2023-02-14 15:37:08,673 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020432 Performance: 322.934 ns/day 0.074 hours/ns 37.377 steps/s 2023-02-14 15:37:09,554 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16200 1620 149.79 -11241 16417 -27658 -27658 0.11277 0.095129 -0.016982 4555.1 2023-02-14 15:37:11,872 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.020556 Performance: 322.546 ns/day 0.074 hours/ns 37.332 steps/s 2023-02-14 15:37:14,073 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16300 1630 148.89 -11509 16318 -27828 -27828 0.11481 0.095929 -0.018363 4597.6 2023-02-14 15:37:16,400 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020496 Performance: 321.194 ns/day 0.075 hours/ns 37.175 steps/s 2023-02-14 15:37:18,025 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16400 1640 149.36 -11338 16370 -27708 -27708 0.11724 0.097244 -0.019963 4609.6 2023-02-14 15:37:20,081 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020528 Performance: 320.479 ns/day 0.075 hours/ns 37.092 steps/s 2023-02-14 15:37:20,528 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 1650 151.15 -11303 16567 -27869 -27869 0.11738 0.097691 -0.021135 4652.7 2023-02-14 15:37:22,824 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020450 Performance: 320.446 ns/day 0.075 hours/ns 37.089 steps/s 2023-02-14 15:37:23,832 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16600 1660 150.81 -11142 16529 -27671 -27671 0.11913 0.098272 -0.021458 4680.4 2023-02-14 15:37:26,307 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.020577 Performance: 319.887 ns/day 0.075 hours/ns 37.024 steps/s 2023-02-14 15:37:26,947 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16700 1670 150.17 -11204 16459 -27662 -27662 0.11989 0.098825 -0.021644 4692.4 2023-02-14 15:37:28,980 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.020470 Performance: 319.906 ns/day 0.075 hours/ns 37.026 steps/s 2023-02-14 15:37:29,700 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16800 1680 150.41 -11422 16485 -27907 -27907 0.12231 0.099844 -0.022592 4700.3 2023-02-14 15:37:31,731 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020542 Performance: 319.871 ns/day 0.075 hours/ns 37.022 steps/s 2023-02-14 15:37:32,185 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16900 1690 146.92 -11675 16103 -27778 -27778 0.12425 0.10062 -0.022944 4741 2023-02-14 15:37:34,394 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.020490 Performance: 319.897 ns/day 0.075 hours/ns 37.025 steps/s 2023-02-14 15:37:34,873 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 1700 148.41 -11685 16266 -27951 -27951 0.12515 0.10073 -0.022535 4735.7 2023-02-14 15:37:37,040 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.020544 Performance: 319.935 ns/day 0.075 hours/ns 37.030 steps/s 2023-02-14 15:37:37,725 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17100 1710 151.16 -11300 16568 -27867 -27867 0.12618 0.10164 -0.023392 4769.7 2023-02-14 15:37:39,757 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020503 Performance: 319.924 ns/day 0.075 hours/ns 37.028 steps/s 2023-02-14 15:37:40,404 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 1720 151.71 -11236 16628 -27864 -27864 0.12669 0.1013 -0.023658 4791.9 2023-02-14 15:37:42,431 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.020577 Performance: 319.943 ns/day 0.075 hours/ns 37.030 steps/s 2023-02-14 15:37:43,177 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 1730 150.33 -11475 16477 -27952 -27952 0.12812 0.10069 -0.023316 4795.2 2023-02-14 15:37:45,224 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.020566 Performance: 319.879 ns/day 0.075 hours/ns 37.023 steps/s 2023-02-14 15:37:46,339 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17400 1740 152.17 -11184 16678 -27861 -27861 0.12889 0.10183 -0.02423 4836.9 2023-02-14 15:37:48,361 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.020472 Performance: 319.585 ns/day 0.075 hours/ns 36.989 steps/s 2023-02-14 15:37:48,710 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 1750 150.78 -11167 16526 -27693 -27693 0.13018 0.10336 -0.023392 4859.4 2023-02-14 15:37:51,003 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020373 Performance: 319.626 ns/day 0.075 hours/ns 36.994 steps/s 2023-02-14 15:37:51,602 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17600 1760 148.25 -11673 16248 -27921 -27921 0.12905 0.10327 -0.022306 4896.4 2023-02-14 15:37:53,709 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020479 Performance: 319.624 ns/day 0.075 hours/ns 36.994 steps/s 2023-02-14 15:37:54,389 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17700 1770 148.61 -11535 16288 -27823 -27823 0.1309 0.10275 -0.022554 4927.6 2023-02-14 15:37:56,428 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020532 Performance: 319.614 ns/day 0.075 hours/ns 36.992 steps/s 2023-02-14 15:37:57,100 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17800 1780 151.49 -11349 16604 -27953 -27953 0.13094 0.10404 -0.023392 4954.4 2023-02-14 15:37:59,149 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.020524 Performance: 319.602 ns/day 0.075 hours/ns 36.991 steps/s 2023-02-14 15:37:59,812 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 1790 148.55 -11651 16281 -27932 -27932 0.13147 0.10472 -0.023201 4996.2 2023-02-14 15:38:01,846 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.020569 Performance: 319.606 ns/day 0.075 hours/ns 36.991 steps/s 2023-02-14 15:38:02,489 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 1800 147.57 -11826 16174 -28000 -28000 0.13342 0.10505 -0.022858 5007.9 2023-02-14 15:38:04,539 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.020533 Performance: 319.613 ns/day 0.075 hours/ns 36.992 steps/s 2023-02-14 15:38:05,176 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18100 1810 149.64 -11472 16401 -27872 -27872 0.13502 0.10568 -0.021373 5030.3 2023-02-14 15:38:07,201 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.020493 Performance: 319.639 ns/day 0.075 hours/ns 36.995 steps/s 2023-02-14 15:38:07,716 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18200 1820 148.5 -11650 16276 -27926 -27926 0.13546 0.10687 -0.021887 5083.5 2023-02-14 15:38:09,900 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020331 Performance: 319.642 ns/day 0.075 hours/ns 36.996 steps/s 2023-02-14 15:38:10,509 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18300 1830 151.48 -11231 16603 -27834 -27834 0.13681 0.10743 -0.02202 5083.5 2023-02-14 15:38:12,586 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.020585 Performance: 319.653 ns/day 0.075 hours/ns 36.997 steps/s 2023-02-14 15:38:13,246 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18400 1840 149.98 -11342 16438 -27780 -27780 0.13795 0.10622 -0.021525 5121 2023-02-14 15:38:15,311 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020410 Performance: 319.639 ns/day 0.075 hours/ns 36.995 steps/s 2023-02-14 15:38:16,000 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 1850 151.03 -11036 16553 -27589 -27589 0.13791 0.10766 -0.022725 5163.4 2023-02-14 15:38:18,038 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.020567 Performance: 319.624 ns/day 0.075 hours/ns 36.994 steps/s 2023-02-14 15:38:18,541 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18600 1860 150.08 -11266 16449 -27715 -27715 0.13928 0.10911 -0.022954 5221.3 2023-02-14 15:38:20,752 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.020537 Performance: 319.617 ns/day 0.075 hours/ns 36.993 steps/s 2023-02-14 15:38:21,434 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18700 1870 148.83 -11497 16312 -27809 -27809 0.14026 0.10972 -0.022763 5221.5 2023-02-14 15:38:23,473 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.020443 Performance: 319.606 ns/day 0.075 hours/ns 36.991 steps/s 2023-02-14 15:38:23,874 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18800 1880 151.26 -11317 16578 -27895 -27895 0.14152 0.11112 -0.020992 5241.8 2023-02-14 15:38:26,216 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.020577 Performance: 319.581 ns/day 0.075 hours/ns 36.989 steps/s 2023-02-14 15:38:26,786 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18900 1890 149.22 -11238 16354 -27593 -27593 0.14096 0.11004 -0.021982 5319.1 2023-02-14 15:38:28,883 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.020460 Performance: 319.604 ns/day 0.075 hours/ns 36.991 steps/s 2023-02-14 15:38:29,527 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 1900 150.12 -11342 16454 -27796 -27796 0.14191 0.11004 -0.021373 5335.2 2023-02-14 15:38:31,561 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.020436 Performance: 319.619 ns/day 0.075 hours/ns 36.993 steps/s 2023-02-14 15:38:32,164 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19100 1910 147.16 -11682 16129 -27811 -27811 0.14168 0.11128 -0.021716 5371.4 2023-02-14 15:38:34,277 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.021737 Performance: 319.612 ns/day 0.075 hours/ns 36.992 steps/s 2023-02-14 15:38:34,891 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19200 1920 149.89 -11557 16428 -27985 -27985 0.14165 0.11227 -0.020325 5401.9 2023-02-14 15:38:36,968 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.020457 Performance: 319.619 ns/day 0.075 hours/ns 36.993 steps/s 2023-02-14 15:38:37,574 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19300 1930 150.26 -11357 16469 -27826 -27826 0.14168 0.11288 -0.019734 5425 2023-02-14 15:38:39,625 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020474 Performance: 319.647 ns/day 0.075 hours/ns 36.996 steps/s 2023-02-14 15:38:40,092 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19400 1940 149.27 -11408 16360 -27768 -27768 0.14204 0.11412 -0.019773 5468.3 2023-02-14 15:38:42,247 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.020647 Performance: 319.696 ns/day 0.075 hours/ns 37.002 steps/s 2023-02-14 15:38:43,844 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 1950 154.09 -10919 16889 -27807 -27807 0.142 0.11456 -0.019734 5464.3 2023-02-14 15:38:46,061 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.020466 Performance: 319.027 ns/day 0.075 hours/ns 36.924 steps/s 2023-02-14 15:38:46,968 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19600 1960 149.23 -11534 16356 -27890 -27890 0.14231 0.11496 -0.018934 5487.4 2023-02-14 15:38:49,044 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.020449 Performance: 318.863 ns/day 0.075 hours/ns 36.905 steps/s 2023-02-14 15:38:49,648 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19700 1970 152.28 -11035 16690 -27724 -27724 0.14272 0.11732 -0.019544 5512.1 2023-02-14 15:38:51,846 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.020368 Performance: 318.808 ns/day 0.075 hours/ns 36.899 steps/s 2023-02-14 15:38:52,502 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19800 1980 151.07 -11340 16558 -27898 -27898 0.14337 0.11791 -0.019211 5548.8 2023-02-14 15:38:54,567 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.020591 Performance: 318.802 ns/day 0.075 hours/ns 36.898 steps/s 2023-02-14 15:38:55,115 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19900 1990 149.71 -11440 16409 -27849 -27849 0.14346 0.11993 -0.021068 5575.6 2023-02-14 15:38:57,320 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.020554 Performance: 318.776 ns/day 0.075 hours/ns 36.895 steps/s 2023-02-14 15:38:58,203 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 2000 148.3 -11453 16254 -27707 -27707 0.14378 0.12069 -0.021182 5573.2 2023-02-14 15:39:00,393 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.020426 Performance: 318.564 ns/day 0.075 hours/ns 36.871 steps/s 2023-02-14 15:39:01,565 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20100 2010 149 -11690 16331 -28021 -28021 0.14311 0.12149 -0.021792 5604 2023-02-14 15:39:03,712 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.020361 Performance: 318.212 ns/day 0.075 hours/ns 36.830 steps/s 2023-02-14 15:39:04,279 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20200 2020 149.89 -11177 16429 -27606 -27606 0.14509 0.12225 -0.023182 5631.6 2023-02-14 15:39:06,513 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.020600 Performance: 318.162 ns/day 0.075 hours/ns 36.824 steps/s 2023-02-14 15:39:07,314 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20300 2030 151.34 -11078 16587 -27666 -27666 0.14652 0.12285 -0.022449 5669.8 2023-02-14 15:39:09,366 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.020371 Performance: 318.083 ns/day 0.075 hours/ns 36.815 steps/s 2023-02-14 15:39:11,464 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20400 2040 150.25 -11136 16467 -27604 -27604 0.14738 0.12264 -0.023182 5686.2 2023-02-14 15:39:13,716 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.020633 Performance: 317.153 ns/day 0.076 hours/ns 36.707 steps/s 2023-02-14 15:39:14,776 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 2050 149.4 -11261 16374 -27635 -27635 0.14816 0.12392 -0.023544 5721.1 2023-02-14 15:39:16,807 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.020429 Performance: 316.946 ns/day 0.076 hours/ns 36.684 steps/s 2023-02-14 15:39:17,570 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20600 2060 152.46 -11044 16710 -27754 -27754 0.15043 0.12481 -0.024982 5726.2 2023-02-14 15:39:19,597 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.020484 Performance: 316.910 ns/day 0.076 hours/ns 36.679 steps/s 2023-02-14 15:39:20,347 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20700 2070 150.22 -11320 16465 -27784 -27784 0.14984 0.12694 -0.023925 5764 2023-02-14 15:39:22,491 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.021495 Performance: 316.816 ns/day 0.076 hours/ns 36.669 steps/s 2023-02-14 15:39:22,956 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20800 2080 151.79 -11198 16637 -27834 -27834 0.15087 0.12785 -0.023411 5783.5 2023-02-14 15:39:25,484 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.022361 Performance: 316.669 ns/day 0.076 hours/ns 36.651 steps/s 2023-02-14 15:39:26,143 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 2090 148.98 -11396 16328 -27725 -27725 0.15151 0.12744 -0.023782 5844.4 2023-02-14 15:39:28,391 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.022352 Performance: 316.570 ns/day 0.076 hours/ns 36.640 steps/s 2023-02-14 15:39:29,019 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 2100 151.05 -11350 16555 -27906 -27906 0.1534 0.12808 -0.024639 5841.6 2023-02-14 15:39:31,249 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.022376 Performance: 316.499 ns/day 0.076 hours/ns 36.632 steps/s 2023-02-14 15:39:31,900 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21100 2110 150.01 -11256 16442 -27697 -27697 0.15336 0.12841 -0.024611 5878.6 2023-02-14 15:39:34,200 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.023409 Performance: 316.378 ns/day 0.076 hours/ns 36.618 steps/s 2023-02-14 15:39:34,849 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21200 2120 149.05 -11367 16336 -27703 -27703 0.15399 0.12941 -0.02503 5924.7 2023-02-14 15:39:37,072 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.022427 Performance: 316.302 ns/day 0.076 hours/ns 36.609 steps/s 2023-02-14 15:39:37,720 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21300 2130 150.12 -11201 16453 -27654 -27654 0.15521 0.12917 -0.02623 5941.6 2023-02-14 15:39:39,951 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.022235 Performance: 316.222 ns/day 0.076 hours/ns 36.600 steps/s 2023-02-14 15:39:40,383 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21400 2140 151.5 -11406 16604 -28010 -28010 0.15561 0.13012 -0.026173 5959.7 2023-02-14 15:39:42,851 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.022274 Performance: 316.131 ns/day 0.076 hours/ns 36.589 steps/s 2023-02-14 15:39:43,818 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 2150 148.08 -11449 16230 -27679 -27679 0.15669 0.1309 -0.026525 5981.7 2023-02-14 15:39:46,069 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.022590 Performance: 315.872 ns/day 0.076 hours/ns 36.559 steps/s 2023-02-14 15:39:46,621 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21600 2160 150.01 -11325 16441 -27766 -27766 0.15687 0.13168 -0.026554 6010.6 2023-02-14 15:39:48,972 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.022483 Performance: 315.783 ns/day 0.076 hours/ns 36.549 steps/s 2023-02-14 15:39:49,578 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21700 2170 151.42 -11177 16596 -27772 -27772 0.15738 0.13372 -0.026973 6063.6 2023-02-14 15:39:51,851 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.022415 Performance: 315.707 ns/day 0.076 hours/ns 36.540 steps/s 2023-02-14 15:39:52,523 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21800 2180 149.05 -11378 16336 -27715 -27715 0.15854 0.13533 -0.026821 6092.7 2023-02-14 15:39:54,789 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.020440 Performance: 315.601 ns/day 0.076 hours/ns 36.528 steps/s 2023-02-14 15:39:55,427 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21900 2190 150.21 -11299 16463 -27763 -27763 0.15856 0.13596 -0.026497 6134.5 2023-02-14 15:39:57,490 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.020500 Performance: 315.620 ns/day 0.076 hours/ns 36.530 steps/s 2023-02-14 15:39:58,085 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 2200 149.42 -11275 16376 -27651 -27651 0.15902 0.13679 -0.026759 6147.6 2023-02-14 15:40:00,391 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.020497 Performance: 315.535 ns/day 0.076 hours/ns 36.520 steps/s 2023-02-14 15:40:01,024 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22100 2210 150.11 -11383 16453 -27836 -27836 0.15949 0.13669 -0.027678 6183.8 2023-02-14 15:40:03,088 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.020422 Performance: 315.556 ns/day 0.076 hours/ns 36.523 steps/s 2023-02-14 15:40:03,594 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22200 2220 149.59 -11407 16395 -27802 -27802 0.159 0.13631 -0.027659 6188.1 2023-02-14 15:40:06,681 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.020412 Performance: 315.121 ns/day 0.076 hours/ns 36.472 steps/s 2023-02-14 15:40:07,906 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22300 2230 149.47 -11324 16382 -27706 -27706 0.16047 0.13706 -0.027716 6226.4 2023-02-14 15:40:10,027 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.020420 Performance: 314.805 ns/day 0.076 hours/ns 36.436 steps/s 2023-02-14 15:40:11,061 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22400 2240 151.79 -11049 16636 -27685 -27685 0.15938 0.13676 -0.029287 6243.6 2023-02-14 15:40:13,365 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.020368 Performance: 314.503 ns/day 0.076 hours/ns 36.401 steps/s 2023-02-14 15:40:14,595 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 2250 149.49 -11426 16384 -27811 -27811 0.16028 0.13879 -0.028954 6278.7 2023-02-14 15:40:16,748 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020404 Performance: 314.182 ns/day 0.076 hours/ns 36.364 steps/s 2023-02-14 15:40:17,358 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22600 2260 151.39 -11253 16592 -27845 -27845 0.15875 0.14035 -0.02864 6331.2 2023-02-14 15:40:19,457 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.020598 Performance: 314.202 ns/day 0.076 hours/ns 36.366 steps/s 2023-02-14 15:40:20,132 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22700 2270 150 -11376 16441 -27817 -27817 0.15921 0.14132 -0.02844 6328.8 2023-02-14 15:40:22,159 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.020411 Performance: 314.226 ns/day 0.076 hours/ns 36.369 steps/s 2023-02-14 15:40:22,847 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22800 2280 149.29 -11148 16363 -27510 -27510 0.15961 0.14107 -0.027659 6361.1 2023-02-14 15:40:24,902 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.020498 Performance: 314.229 ns/day 0.076 hours/ns 36.369 steps/s 2023-02-14 15:40:25,394 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22900 2290 149.59 -11154 16395 -27549 -27549 0.16026 0.14149 -0.028992 6380.8 2023-02-14 15:40:27,585 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020445 Performance: 314.262 ns/day 0.076 hours/ns 36.373 steps/s 2023-02-14 15:40:28,227 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 2300 150.98 -11138 16547 -27686 -27686 0.16218 0.14237 -0.028925 6442.3 2023-02-14 15:40:30,366 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.020540 Performance: 314.247 ns/day 0.076 hours/ns 36.371 steps/s 2023-02-14 15:40:31,070 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23100 2310 148.27 -11495 16251 -27746 -27746 0.16172 0.14401 -0.028611 6442.6 2023-02-14 15:40:33,099 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020363 Performance: 314.255 ns/day 0.076 hours/ns 36.372 steps/s 2023-02-14 15:40:33,778 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23200 2320 150.68 -11162 16515 -27677 -27677 0.16298 0.14443 -0.028344 6482 2023-02-14 15:40:35,849 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020443 Performance: 314.255 ns/day 0.076 hours/ns 36.372 steps/s 2023-02-14 15:40:36,535 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23300 2330 151.97 -11184 16656 -27840 -27840 0.16332 0.14494 -0.028421 6488.8 2023-02-14 15:40:38,561 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020313 Performance: 314.273 ns/day 0.076 hours/ns 36.374 steps/s 2023-02-14 15:40:38,960 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23400 2340 151.18 -11115 16570 -27684 -27684 0.16397 0.14624 -0.030326 6523.3 2023-02-14 15:40:41,231 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020521 Performance: 314.311 ns/day 0.076 hours/ns 36.379 steps/s 2023-02-14 15:40:42,689 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 2350 149.22 -11303 16355 -27658 -27658 0.16559 0.14713 -0.030859 6577.1 2023-02-14 15:40:44,753 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.020547 Performance: 313.938 ns/day 0.076 hours/ns 36.335 steps/s 2023-02-14 15:40:45,439 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23600 2360 150.68 -11462 16515 -27978 -27978 0.16553 0.14828 -0.030783 6594.7 2023-02-14 15:40:47,466 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020550 Performance: 313.956 ns/day 0.076 hours/ns 36.338 steps/s 2023-02-14 15:40:48,159 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23700 2370 150.96 -11259 16546 -27804 -27804 0.16648 0.1494 -0.029621 6625.8 2023-02-14 15:40:50,193 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.020359 Performance: 313.968 ns/day 0.076 hours/ns 36.339 steps/s 2023-02-14 15:40:50,938 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23800 2380 150.54 -11177 16500 -27677 -27677 0.16755 0.14975 -0.030354 6662.5 2023-02-14 15:40:52,963 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020398 Performance: 313.959 ns/day 0.076 hours/ns 36.338 steps/s 2023-02-14 15:40:53,772 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23900 2390 149.48 -11236 16383 -27619 -27619 0.16839 0.14835 -0.029849 6715.5 2023-02-14 15:40:55,830 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020494 Performance: 313.905 ns/day 0.076 hours/ns 36.332 steps/s 2023-02-14 15:40:56,405 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 2400 150.81 -11130 16529 -27659 -27659 0.17041 0.15054 -0.030268 6705.1 2023-02-14 15:40:58,538 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020685 Performance: 313.926 ns/day 0.076 hours/ns 36.334 steps/s 2023-02-14 15:40:59,247 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24100 2410 148.21 -11479 16245 -27724 -27724 0.17132 0.15134 -0.031507 6718.6 2023-02-14 15:41:01,283 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020381 Performance: 313.929 ns/day 0.076 hours/ns 36.334 steps/s 2023-02-14 15:41:01,679 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 2420 149.66 -11259 16402 -27661 -27661 0.17258 0.15214 -0.032364 6755.8 2023-02-14 15:41:04,239 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.021670 Performance: 313.834 ns/day 0.076 hours/ns 36.323 steps/s 2023-02-14 15:41:05,218 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24300 2430 150.77 -11212 16524 -27736 -27736 0.17388 0.15193 -0.03263 6800.7 2023-02-14 15:41:07,302 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020436 Performance: 313.689 ns/day 0.077 hours/ns 36.307 steps/s 2023-02-14 15:41:07,735 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24400 2440 150.58 -11209 16504 -27713 -27713 0.17506 0.15157 -0.032268 6818 2023-02-14 15:41:10,072 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020533 Performance: 313.682 ns/day 0.077 hours/ns 36.306 steps/s 2023-02-14 15:41:10,809 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 2450 150.27 -11223 16469 -27692 -27692 0.17437 0.15358 -0.03303 6830.3 2023-02-14 15:41:12,871 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020512 Performance: 313.661 ns/day 0.077 hours/ns 36.303 steps/s 2023-02-14 15:41:13,680 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24600 2460 152.03 -10886 16663 -27549 -27549 0.17559 0.15357 -0.032116 6862.3 2023-02-14 15:41:15,747 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.020563 Performance: 313.605 ns/day 0.077 hours/ns 36.297 steps/s 2023-02-14 15:41:16,187 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24700 2470 152.87 -11132 16755 -27886 -27886 0.17656 0.15613 -0.031626 6890.6 2023-02-14 15:41:18,573 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020549 Performance: 313.572 ns/day 0.077 hours/ns 36.293 steps/s 2023-02-14 15:41:19,432 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24800 2480 151.95 -11188 16654 -27842 -27842 0.17961 0.15749 -0.031326 6919.6 2023-02-14 15:41:21,593 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020417 Performance: 313.452 ns/day 0.077 hours/ns 36.279 steps/s 2023-02-14 15:41:22,376 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24900 2490 149.41 -11274 16376 -27650 -27650 0.18063 0.15872 -0.03103 6970 2023-02-14 15:41:24,441 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.020346 Performance: 313.410 ns/day 0.077 hours/ns 36.274 steps/s 2023-02-14 15:41:25,099 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 2500 151.82 -11083 16640 -27722 -27722 0.18052 0.15881 -0.031411 7007.2 2023-02-14 15:41:27,483 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020493 Performance: 313.281 ns/day 0.077 hours/ns 36.259 steps/s 2023-02-14 15:41:28,224 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25100 2510 152.76 -10909 16743 -27652 -27652 0.18058 0.15967 -0.031973 7038.4 2023-02-14 15:41:30,291 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.020474 Performance: 313.258 ns/day 0.077 hours/ns 36.257 steps/s 2023-02-14 15:41:30,774 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25200 2520 149.78 -11371 16416 -27787 -27787 0.18068 0.16039 -0.031621 7087.8 2023-02-14 15:41:33,174 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020182 Performance: 313.202 ns/day 0.077 hours/ns 36.250 steps/s 2023-02-14 15:41:33,895 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25300 2530 151.68 -11275 16625 -27900 -27900 0.18235 0.16079 -0.031583 7088.3 2023-02-14 15:41:36,026 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020463 Performance: 313.160 ns/day 0.077 hours/ns 36.245 steps/s 2023-02-14 15:41:36,830 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25400 2540 149.42 -11610 16376 -27986 -27986 0.18233 0.16133 -0.031392 7133.9 2023-02-14 15:41:38,866 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.020571 Performance: 313.124 ns/day 0.077 hours/ns 36.241 steps/s 2023-02-14 15:41:39,576 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 2550 151.6 -11233 16615 -27848 -27848 0.18241 0.16222 -0.030935 7156.9 2023-02-14 15:41:41,734 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.020483 Performance: 313.076 ns/day 0.077 hours/ns 36.236 steps/s 2023-02-14 15:41:44,000 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25600 2560 149.61 -11451 16397 -27848 -27848 0.18292 0.16344 -0.030573 7173.7 2023-02-14 15:41:46,044 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.020365 Performance: 312.393 ns/day 0.077 hours/ns 36.157 steps/s 2023-02-14 15:41:46,875 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25700 2570 150.37 -11267 16481 -27748 -27748 0.18407 0.16382 -0.030745 7195.4 2023-02-14 15:41:49,037 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020408 Performance: 312.294 ns/day 0.077 hours/ns 36.145 steps/s 2023-02-14 15:41:49,649 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 2580 149.63 -11432 16399 -27832 -27832 0.18473 0.16336 -0.031335 7219 2023-02-14 15:41:51,782 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.020404 Performance: 312.303 ns/day 0.077 hours/ns 36.146 steps/s 2023-02-14 15:41:52,459 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25900 2590 150.63 -11260 16510 -27769 -27769 0.18515 0.16349 -0.031621 7234.9 2023-02-14 15:41:54,500 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020274 Performance: 312.324 ns/day 0.077 hours/ns 36.149 steps/s 2023-02-14 15:41:55,158 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 2600 151.26 -11108 16579 -27687 -27687 0.18473 0.16454 -0.03063 7270.6 2023-02-14 15:41:57,313 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020456 Performance: 312.304 ns/day 0.077 hours/ns 36.146 steps/s 2023-02-14 15:41:58,736 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26100 2610 149.84 -11154 16423 -27577 -27577 0.18501 0.16603 -0.02964 7295.5 2023-02-14 15:42:00,917 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.020365 Performance: 311.944 ns/day 0.077 hours/ns 36.105 steps/s 2023-02-14 15:42:01,647 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26200 2620 147.7 -11523 16188 -27712 -27712 0.18568 0.1674 -0.029297 7343.5 2023-02-14 15:42:03,731 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020429 Performance: 311.925 ns/day 0.077 hours/ns 36.102 steps/s 2023-02-14 15:42:04,912 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26300 2630 148.45 -11410 16270 -27680 -27680 0.18586 0.16757 -0.029697 7363.3 2023-02-14 15:42:07,271 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020522 Performance: 311.597 ns/day 0.077 hours/ns 36.064 steps/s 2023-02-14 15:42:07,979 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26400 2640 147.17 -11485 16130 -27615 -27615 0.18612 0.16901 -0.030611 7407.3 2023-02-14 15:42:10,009 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.020418 Performance: 311.611 ns/day 0.077 hours/ns 36.066 steps/s 2023-02-14 15:42:10,764 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 2650 147.08 -11683 16121 -27804 -27804 0.18755 0.1703 -0.031954 7416.9 2023-02-14 15:42:12,791 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.020418 Performance: 311.607 ns/day 0.077 hours/ns 36.066 steps/s 2023-02-14 15:42:13,573 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26600 2660 151.51 -11217 16606 -27822 -27822 0.18828 0.17159 -0.032307 7450.2 2023-02-14 15:42:15,622 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020509 Performance: 311.583 ns/day 0.077 hours/ns 36.063 steps/s 2023-02-14 15:42:16,135 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 2670 149.75 -11149 16413 -27562 -27562 0.18961 0.1727 -0.031707 7510.4 2023-02-14 15:42:18,305 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.020389 Performance: 311.621 ns/day 0.077 hours/ns 36.067 steps/s 2023-02-14 15:42:18,983 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 2680 150.9 -11221 16539 -27760 -27760 0.18917 0.17338 -0.031392 7509.5 2023-02-14 15:42:21,018 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.020350 Performance: 311.645 ns/day 0.077 hours/ns 36.070 steps/s 2023-02-14 15:42:21,633 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26900 2690 151.25 -11334 16577 -27911 -27911 0.19129 0.17451 -0.030811 7517.2 2023-02-14 15:42:23,653 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.020505 Performance: 311.703 ns/day 0.077 hours/ns 36.077 steps/s 2023-02-14 15:42:24,400 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 2700 152.57 -11270 16722 -27991 -27991 0.1923 0.17445 -0.030783 7565.8 2023-02-14 15:42:26,431 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.020364 Performance: 311.700 ns/day 0.077 hours/ns 36.076 steps/s 2023-02-14 15:42:27,032 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27100 2710 148.22 -11570 16245 -27815 -27815 0.19282 0.17559 -0.030268 7599.5 2023-02-14 15:42:29,133 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020341 Performance: 311.729 ns/day 0.077 hours/ns 36.080 steps/s 2023-02-14 15:42:30,034 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27200 2720 150.69 -11406 16516 -27922 -27922 0.19357 0.1767 -0.031049 7624.9 2023-02-14 15:42:32,082 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020428 Performance: 311.656 ns/day 0.077 hours/ns 36.071 steps/s 2023-02-14 15:42:32,823 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27300 2730 150.69 -11184 16516 -27700 -27700 0.19321 0.17802 -0.031545 7655.6 2023-02-14 15:42:34,864 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020576 Performance: 311.652 ns/day 0.077 hours/ns 36.071 steps/s 2023-02-14 15:42:35,326 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27400 2740 149.8 -11409 16419 -27828 -27828 0.19445 0.17891 -0.030554 7650 2023-02-14 15:42:37,543 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.020601 Performance: 311.690 ns/day 0.077 hours/ns 36.075 steps/s 2023-02-14 15:42:38,093 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 2750 148.84 -11409 16313 -27722 -27722 0.1954 0.17805 -0.030459 7693.4 2023-02-14 15:42:40,226 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.020555 Performance: 311.727 ns/day 0.077 hours/ns 36.079 steps/s 2023-02-14 15:42:40,850 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27600 2760 149.01 -11476 16331 -27807 -27807 0.19679 0.17938 -0.030097 7715.8 2023-02-14 15:42:42,926 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.020287 Performance: 311.756 ns/day 0.077 hours/ns 36.083 steps/s 2023-02-14 15:42:43,558 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27700 2770 148.42 -11489 16267 -27756 -27756 0.19704 0.17982 -0.030859 7754.7 2023-02-14 15:42:45,749 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020583 Performance: 311.735 ns/day 0.077 hours/ns 36.080 steps/s 2023-02-14 15:42:46,298 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27800 2780 148.58 -11302 16284 -27586 -27586 0.19765 0.18026 -0.031335 7789 2023-02-14 15:42:48,499 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020545 Performance: 311.744 ns/day 0.077 hours/ns 36.081 steps/s 2023-02-14 15:42:49,519 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27900 2790 149.33 -11427 16367 -27794 -27794 0.19776 0.17941 -0.031392 7816.5 2023-02-14 15:42:51,581 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.020551 Performance: 311.619 ns/day 0.077 hours/ns 36.067 steps/s 2023-02-14 15:42:52,190 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 2800 149.8 -11351 16419 -27770 -27770 0.19729 0.17946 -0.031354 7846 2023-02-14 15:42:54,235 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.021707 Performance: 311.666 ns/day 0.077 hours/ns 36.072 steps/s 2023-02-14 15:42:54,630 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28100 2810 149.74 -11513 16412 -27925 -27925 0.19752 0.17944 -0.032383 7842.5 2023-02-14 15:42:56,966 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020546 Performance: 311.683 ns/day 0.077 hours/ns 36.074 steps/s 2023-02-14 15:42:57,741 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28200 2820 147.18 -11681 16131 -27812 -27812 0.19795 0.18038 -0.033754 7880.1 2023-02-14 15:42:59,769 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020455 Performance: 311.670 ns/day 0.077 hours/ns 36.073 steps/s 2023-02-14 15:43:00,435 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28300 2830 151.08 -11102 16559 -27661 -27661 0.19658 0.18245 -0.03545 7915.1 2023-02-14 15:43:02,489 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.020372 Performance: 311.691 ns/day 0.077 hours/ns 36.075 steps/s 2023-02-14 15:43:03,135 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28400 2840 151.92 -11102 16651 -27753 -27753 0.19784 0.18302 -0.033697 7955.4 2023-02-14 15:43:05,189 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020372 Performance: 311.719 ns/day 0.077 hours/ns 36.079 steps/s 2023-02-14 15:43:05,908 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 2850 148.72 -11441 16300 -27741 -27741 0.19734 0.18307 -0.03344 7999.9 2023-02-14 15:43:07,993 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.020256 Performance: 311.707 ns/day 0.077 hours/ns 36.077 steps/s 2023-02-14 15:43:08,618 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28600 2860 149.62 -11547 16398 -27945 -27945 0.19767 0.18421 -0.03404 8012.9 2023-02-14 15:43:10,640 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020210 Performance: 311.756 ns/day 0.077 hours/ns 36.083 steps/s 2023-02-14 15:43:11,336 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28700 2870 151.46 -11174 16600 -27774 -27774 0.19879 0.18473 -0.03444 8043 2023-02-14 15:43:13,362 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.020438 Performance: 311.775 ns/day 0.077 hours/ns 36.085 steps/s 2023-02-14 15:43:14,123 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28800 2880 148.8 -11521 16309 -27830 -27830 0.19891 0.18538 -0.034711 8062.7 2023-02-14 15:43:16,194 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.020376 Performance: 311.751 ns/day 0.077 hours/ns 36.082 steps/s 2023-02-14 15:43:16,809 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28900 2890 148.4 -11550 16265 -27814 -27814 0.2002 0.18553 -0.034773 8128.4 2023-02-14 15:43:18,833 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020428 Performance: 311.802 ns/day 0.077 hours/ns 36.088 steps/s 2023-02-14 15:43:19,209 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 2900 149.8 -11199 16419 -27617 -27617 0.20192 0.18515 -0.034302 8150.7 2023-02-14 15:43:21,480 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.020381 Performance: 311.850 ns/day 0.077 hours/ns 36.094 steps/s 2023-02-14 15:43:22,091 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29100 2910 149.72 -11420 16409 -27829 -27829 0.20176 0.18645 -0.034821 8155.2 2023-02-14 15:43:24,144 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.021761 Performance: 311.892 ns/day 0.077 hours/ns 36.099 steps/s 2023-02-14 15:43:24,523 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 2920 149.59 -11339 16396 -27734 -27734 0.20329 0.18607 -0.034059 8180.6 2023-02-14 15:43:26,794 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.020384 Performance: 311.938 ns/day 0.077 hours/ns 36.104 steps/s 2023-02-14 15:43:27,534 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 2930 150.98 -11156 16547 -27703 -27703 0.20575 0.18586 -0.034554 8225.6 2023-02-14 15:43:29,576 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020345 Performance: 311.933 ns/day 0.077 hours/ns 36.103 steps/s 2023-02-14 15:43:30,289 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29400 2940 152.25 -10954 16687 -27641 -27641 0.20578 0.18649 -0.03444 8265 2023-02-14 15:43:32,310 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020557 Performance: 311.947 ns/day 0.077 hours/ns 36.105 steps/s 2023-02-14 15:43:32,747 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 2950 149.68 -11419 16405 -27824 -27824 0.20696 0.18803 -0.036145 8285.1 2023-02-14 15:43:35,108 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.020630 Performance: 311.936 ns/day 0.077 hours/ns 36.104 steps/s 2023-02-14 15:43:35,687 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29600 2960 149.68 -11259 16405 -27664 -27664 0.20828 0.18892 -0.036669 8313.3 2023-02-14 15:43:37,863 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020386 Performance: 311.942 ns/day 0.077 hours/ns 36.104 steps/s 2023-02-14 15:43:38,609 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29700 2970 150.31 -11343 16474 -27817 -27817 0.20777 0.18944 -0.037593 8344.5 2023-02-14 15:43:40,643 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020322 Performance: 311.938 ns/day 0.077 hours/ns 36.104 steps/s 2023-02-14 15:43:41,338 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29800 2980 152.02 -11017 16662 -27679 -27679 0.20793 0.19007 -0.038212 8389.5 2023-02-14 15:43:43,364 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020399 Performance: 311.956 ns/day 0.077 hours/ns 36.106 steps/s 2023-02-14 15:43:44,176 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29900 2990 147.17 -11803 16130 -27933 -27933 0.20904 0.19087 -0.037145 8389.9 2023-02-14 15:43:46,207 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020263 Performance: 311.929 ns/day 0.077 hours/ns 36.103 steps/s 2023-02-14 15:43:46,838 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 3000 150.02 -11322 16442 -27764 -27764 0.20946 0.19258 -0.037031 8438.6 2023-02-14 15:43:48,864 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020373 Performance: 311.971 ns/day 0.077 hours/ns 36.108 steps/s 2023-02-14 15:43:49,470 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30100 3010 152.76 -11020 16742 -27762 -27762 0.20843 0.19192 -0.036993 8473.3 2023-02-14 15:43:51,502 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.020398 Performance: 312.020 ns/day 0.077 hours/ns 36.113 steps/s 2023-02-14 15:43:52,058 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30200 3020 150.41 -11249 16485 -27734 -27734 0.21006 0.19353 -0.037554 8505.4 2023-02-14 15:43:54,188 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.021908 Performance: 312.051 ns/day 0.077 hours/ns 36.117 steps/s 2023-02-14 15:43:54,777 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30300 3030 150.62 -11190 16508 -27697 -27697 0.21285 0.19433 -0.038631 8519.6 2023-02-14 15:43:56,936 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.020497 Performance: 312.058 ns/day 0.077 hours/ns 36.118 steps/s 2023-02-14 15:43:57,699 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30400 3040 151.15 -10967 16566 -27533 -27533 0.21373 0.19378 -0.038593 8571.1 2023-02-14 15:43:59,728 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020471 Performance: 312.050 ns/day 0.077 hours/ns 36.117 steps/s 2023-02-14 15:44:00,239 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 3050 148.55 -11591 16282 -27873 -27873 0.21453 0.19395 -0.039469 8573.3 2023-02-14 15:44:02,406 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.020387 Performance: 312.083 ns/day 0.077 hours/ns 36.121 steps/s 2023-02-14 15:44:03,854 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30600 3060 151.34 -11304 16588 -27892 -27892 0.21707 0.19487 -0.038021 8606.6 2023-02-14 15:44:05,892 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020240 Performance: 311.820 ns/day 0.077 hours/ns 36.090 steps/s 2023-02-14 15:44:06,383 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30700 3070 149.91 -11337 16431 -27767 -27767 0.21796 0.19487 -0.038993 8618.7 2023-02-14 15:44:08,735 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020325 Performance: 311.794 ns/day 0.077 hours/ns 36.087 steps/s 2023-02-14 15:44:09,349 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30800 3080 148.41 -11582 16266 -27848 -27848 0.21856 0.19405 -0.038726 8627.6 2023-02-14 15:44:11,460 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020442 Performance: 311.811 ns/day 0.077 hours/ns 36.089 steps/s 2023-02-14 15:44:12,085 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30900 3090 151.47 -11016 16601 -27618 -27618 0.22053 0.19435 -0.040345 8661.8 2023-02-14 15:44:14,113 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.021867 Performance: 311.853 ns/day 0.077 hours/ns 36.094 steps/s 2023-02-14 15:44:14,502 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 3100 150.33 -11222 16476 -27698 -27698 0.221 0.19376 -0.04145 8699.3 2023-02-14 15:44:16,791 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.020503 Performance: 311.887 ns/day 0.077 hours/ns 36.098 steps/s 2023-02-14 15:44:17,411 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31100 3110 152.02 -11063 16662 -27725 -27725 0.22207 0.19407 -0.043098 8737.4 2023-02-14 15:44:19,437 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020487 Performance: 311.932 ns/day 0.077 hours/ns 36.103 steps/s 2023-02-14 15:44:20,105 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31200 3120 151.27 -11185 16579 -27764 -27764 0.22245 0.19475 -0.042783 8752.1 2023-02-14 15:44:22,134 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020471 Performance: 311.958 ns/day 0.077 hours/ns 36.106 steps/s 2023-02-14 15:44:22,733 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31300 3130 150.33 -11130 16477 -27607 -27607 0.22112 0.19637 -0.043888 8756.4 2023-02-14 15:44:24,785 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.020317 Performance: 312.000 ns/day 0.077 hours/ns 36.111 steps/s 2023-02-14 15:44:25,175 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31400 3140 149.38 -11159 16372 -27531 -27531 0.22243 0.19673 -0.045336 8793.6 2023-02-14 15:44:27,448 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020451 Performance: 312.038 ns/day 0.077 hours/ns 36.116 steps/s 2023-02-14 15:44:28,037 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 3150 148.97 -11261 16328 -27589 -27589 0.22028 0.19856 -0.046365 8829 2023-02-14 15:44:30,074 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020237 Performance: 312.089 ns/day 0.077 hours/ns 36.121 steps/s 2023-02-14 15:44:30,715 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31600 3160 147.44 -11696 16160 -27856 -27856 0.22036 0.19811 -0.047165 8839.3 2023-02-14 15:44:32,751 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020395 Performance: 312.122 ns/day 0.077 hours/ns 36.125 steps/s 2023-02-14 15:44:33,194 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 3170 149.19 -11404 16351 -27755 -27755 0.22203 0.19907 -0.046674 8889.2 2023-02-14 15:44:35,488 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020468 Performance: 312.133 ns/day 0.077 hours/ns 36.127 steps/s 2023-02-14 15:44:36,099 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31800 3180 150.91 -11091 16540 -27631 -27631 0.22262 0.19978 -0.046517 8914.9 2023-02-14 15:44:38,124 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020272 Performance: 312.180 ns/day 0.077 hours/ns 36.132 steps/s 2023-02-14 15:44:38,740 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31900 3190 150.86 -11152 16535 -27687 -27687 0.22156 0.20041 -0.047565 8919.7 2023-02-14 15:44:40,777 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020584 Performance: 312.220 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 15:44:41,583 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 3200 149.37 -11447 16371 -27818 -27818 0.22302 0.20106 -0.047507 8954.4 2023-02-14 15:44:43,614 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.020426 Performance: 312.196 ns/day 0.077 hours/ns 36.134 steps/s 2023-02-14 15:44:43,956 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32100 3210 152.07 -11100 16667 -27767 -27767 0.22378 0.20165 -0.047355 8992.9 2023-02-14 15:44:46,226 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020583 Performance: 312.250 ns/day 0.077 hours/ns 36.140 steps/s 2023-02-14 15:44:46,771 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32200 3220 148.6 -11399 16287 -27686 -27686 0.22523 0.20325 -0.047793 9008.8 2023-02-14 15:44:48,913 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020400 Performance: 312.278 ns/day 0.077 hours/ns 36.143 steps/s 2023-02-14 15:44:49,538 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32300 3230 151.12 -11046 16563 -27609 -27609 0.22588 0.20443 -0.048188 9038.6 2023-02-14 15:44:51,559 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020494 Performance: 312.320 ns/day 0.077 hours/ns 36.148 steps/s 2023-02-14 15:44:52,175 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32400 3240 149.59 -11145 16396 -27541 -27541 0.22611 0.20538 -0.049231 9074.9 2023-02-14 15:44:54,220 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.022151 Performance: 312.357 ns/day 0.077 hours/ns 36.152 steps/s 2023-02-14 15:44:54,841 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 3250 149.67 -11321 16404 -27724 -27724 0.22651 0.20616 -0.050136 9078.7 2023-02-14 15:44:56,914 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.020451 Performance: 312.382 ns/day 0.077 hours/ns 36.155 steps/s 2023-02-14 15:44:57,498 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32600 3260 150.85 -11096 16533 -27629 -27629 0.22811 0.20712 -0.051031 9126.5 2023-02-14 15:44:59,635 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020382 Performance: 312.397 ns/day 0.077 hours/ns 36.157 steps/s 2023-02-14 15:45:00,064 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32700 3270 151.99 -11067 16658 -27725 -27725 0.22923 0.20755 -0.051241 9145.5 2023-02-14 15:45:02,208 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020413 Performance: 312.463 ns/day 0.077 hours/ns 36.165 steps/s 2023-02-14 15:45:02,790 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32800 3280 149.74 -11468 16412 -27880 -27880 0.22898 0.20847 -0.052108 9169.5 2023-02-14 15:45:04,923 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.020428 Performance: 312.481 ns/day 0.077 hours/ns 36.167 steps/s 2023-02-14 15:45:05,564 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32900 3290 151.35 -11126 16588 -27713 -27713 0.22966 0.20969 -0.052346 9197.6 2023-02-14 15:45:07,596 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020394 Performance: 312.512 ns/day 0.077 hours/ns 36.170 steps/s 2023-02-14 15:45:08,091 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 3300 148.02 -11620 16223 -27843 -27843 0.22929 0.20959 -0.053451 9205.4 2023-02-14 15:45:10,299 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020439 Performance: 312.533 ns/day 0.077 hours/ns 36.173 steps/s 2023-02-14 15:45:10,692 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33100 3310 151.73 -11222 16630 -27851 -27851 0.23015 0.2098 -0.052508 9219.8 2023-02-14 15:45:12,966 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020242 Performance: 312.567 ns/day 0.077 hours/ns 36.177 steps/s 2023-02-14 15:45:13,657 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33200 3320 149.61 -11484 16398 -27882 -27882 0.22936 0.21055 -0.052689 9270.6 2023-02-14 15:45:15,773 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020375 Performance: 312.552 ns/day 0.077 hours/ns 36.175 steps/s 2023-02-14 15:45:16,244 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33300 3330 150.11 -11344 16452 -27796 -27796 0.22797 0.21331 -0.052936 9296.8 2023-02-14 15:45:18,429 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.020414 Performance: 312.589 ns/day 0.077 hours/ns 36.179 steps/s 2023-02-14 15:45:19,086 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33400 3340 151.51 -11211 16606 -27816 -27816 0.23034 0.21207 -0.052574 9324.6 2023-02-14 15:45:21,117 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020431 Performance: 312.614 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 15:45:21,739 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 3350 149.59 -11420 16396 -27816 -27816 0.23161 0.21114 -0.05227 9316.8 2023-02-14 15:45:23,766 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020620 Performance: 312.653 ns/day 0.077 hours/ns 36.187 steps/s 2023-02-14 15:45:24,151 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33600 3360 151.65 -11135 16621 -27756 -27756 0.23175 0.21159 -0.051584 9333.3 2023-02-14 15:45:26,455 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020581 Performance: 312.678 ns/day 0.077 hours/ns 36.190 steps/s 2023-02-14 15:45:27,094 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 3370 146.78 -11609 16087 -27696 -27696 0.23135 0.21336 -0.051584 9367.1 2023-02-14 15:45:29,118 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.020389 Performance: 312.712 ns/day 0.077 hours/ns 36.193 steps/s 2023-02-14 15:45:29,576 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33800 3380 151.91 -11014 16650 -27663 -27663 0.23278 0.21415 -0.051765 9396.7 2023-02-14 15:45:31,765 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020455 Performance: 312.750 ns/day 0.077 hours/ns 36.198 steps/s 2023-02-14 15:45:32,260 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33900 3390 151.78 -11142 16635 -27777 -27777 0.23533 0.21563 -0.052746 9423.4 2023-02-14 15:45:34,420 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020303 Performance: 312.786 ns/day 0.077 hours/ns 36.202 steps/s 2023-02-14 15:45:34,811 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 3400 147.3 -11652 16144 -27797 -27797 0.23578 0.21475 -0.052803 9451.9 2023-02-14 15:45:37,082 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020335 Performance: 312.819 ns/day 0.077 hours/ns 36.206 steps/s 2023-02-14 15:45:37,803 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34100 3410 149.98 -11223 16438 -27661 -27661 0.23678 0.215 -0.05166 9492.2 2023-02-14 15:45:39,958 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020275 Performance: 312.781 ns/day 0.077 hours/ns 36.202 steps/s 2023-02-14 15:45:40,647 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34200 3420 149.53 -11554 16389 -27943 -27943 0.23643 0.21639 -0.051241 9508.9 2023-02-14 15:45:42,711 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.020438 Performance: 312.785 ns/day 0.077 hours/ns 36.202 steps/s 2023-02-14 15:45:43,450 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34300 3430 153.89 -10968 16866 -27835 -27835 0.23546 0.21826 -0.051574 9533.3 2023-02-14 15:45:45,498 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020525 Performance: 312.776 ns/day 0.077 hours/ns 36.201 steps/s 2023-02-14 15:45:46,153 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34400 3440 152.66 -10848 16731 -27580 -27580 0.23723 0.21836 -0.051012 9594.8 2023-02-14 15:45:48,189 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.020435 Performance: 312.800 ns/day 0.077 hours/ns 36.204 steps/s 2023-02-14 15:45:48,825 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 3450 151.49 -11331 16604 -27935 -27935 0.23649 0.21973 -0.051584 9596.9 2023-02-14 15:45:50,863 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020364 Performance: 312.829 ns/day 0.077 hours/ns 36.207 steps/s 2023-02-14 15:45:51,329 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34600 3460 150.55 -11145 16500 -27645 -27645 0.23605 0.22196 -0.051622 9637.8 2023-02-14 15:45:53,562 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.020662 Performance: 312.849 ns/day 0.077 hours/ns 36.209 steps/s 2023-02-14 15:45:54,131 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34700 3470 150.42 -11180 16486 -27666 -27666 0.23784 0.22264 -0.051546 9638.9 2023-02-14 15:45:56,248 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.020500 Performance: 312.874 ns/day 0.077 hours/ns 36.212 steps/s 2023-02-14 15:45:56,919 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34800 3480 150.03 -11376 16444 -27820 -27820 0.23971 0.22301 -0.051831 9664.4 2023-02-14 15:45:58,969 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.020514 Performance: 312.887 ns/day 0.077 hours/ns 36.214 steps/s 2023-02-14 15:45:59,349 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34900 3490 147.49 -11534 16165 -27699 -27699 0.24055 0.22432 -0.052841 9686.7 2023-02-14 15:46:01,629 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.020366 Performance: 312.920 ns/day 0.077 hours/ns 36.218 steps/s 2023-02-14 15:46:02,127 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 3500 149.83 -11142 16422 -27564 -27564 0.24176 0.22474 -0.051365 9721.5 2023-02-14 15:46:04,354 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.021433 Performance: 312.932 ns/day 0.077 hours/ns 36.219 steps/s 2023-02-14 15:46:04,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35100 3510 152.49 -10964 16713 -27677 -27677 0.24188 0.22497 -0.05186 9752.5 2023-02-14 15:46:07,059 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.020467 Performance: 312.950 ns/day 0.077 hours/ns 36.221 steps/s 2023-02-14 15:46:07,726 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 3520 149.55 -11465 16391 -27856 -27856 0.24325 0.22677 -0.052555 9771 2023-02-14 15:46:09,756 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.020292 Performance: 312.970 ns/day 0.077 hours/ns 36.223 steps/s 2023-02-14 15:46:10,293 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35300 3530 150.73 -11179 16520 -27700 -27700 0.24363 0.22752 -0.051736 9793.8 2023-02-14 15:46:12,436 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.020437 Performance: 312.996 ns/day 0.077 hours/ns 36.226 steps/s 2023-02-14 15:46:13,045 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35400 3540 152.55 -11064 16720 -27784 -27784 0.24356 0.22852 -0.050231 9819.3 2023-02-14 15:46:15,127 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020455 Performance: 313.018 ns/day 0.077 hours/ns 36.229 steps/s 2023-02-14 15:46:15,483 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 3550 151.9 -11061 16649 -27710 -27710 0.24401 0.22862 -0.050822 9839.8 2023-02-14 15:46:17,757 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020341 Performance: 313.060 ns/day 0.077 hours/ns 36.234 steps/s 2023-02-14 15:46:18,276 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35600 3560 149.84 -11381 16423 -27803 -27803 0.2438 0.22866 -0.051203 9862.8 2023-02-14 15:46:20,448 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.020447 Performance: 313.081 ns/day 0.077 hours/ns 36.236 steps/s 2023-02-14 15:46:22,228 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35700 3570 148.27 -11715 16250 -27965 -27965 0.24389 0.23002 -0.051012 9863.1 2023-02-14 15:46:24,280 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.021736 Performance: 312.742 ns/day 0.077 hours/ns 36.197 steps/s 2023-02-14 15:46:25,420 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35800 3580 150.14 -11247 16456 -27703 -27703 0.24386 0.23188 -0.050841 9905.9 2023-02-14 15:46:27,449 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.020327 Performance: 312.614 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 15:46:28,280 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35900 3590 152.35 -11079 16698 -27777 -27777 0.24613 0.23213 -0.052346 9944.2 2023-02-14 15:46:30,341 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020256 Performance: 312.574 ns/day 0.077 hours/ns 36.178 steps/s 2023-02-14 15:46:31,007 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 3600 149.13 -11400 16344 -27744 -27744 0.24619 0.23358 -0.052927 9966 2023-02-14 15:46:33,068 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.020420 Performance: 312.585 ns/day 0.077 hours/ns 36.179 steps/s 2023-02-14 15:46:33,789 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36100 3610 149.76 -11343 16414 -27757 -27757 0.2471 0.233 -0.052879 9966.3 2023-02-14 15:46:35,862 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020486 Performance: 312.576 ns/day 0.077 hours/ns 36.178 steps/s 2023-02-14 15:46:36,448 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36200 3620 148.9 -11218 16320 -27538 -27538 0.24855 0.23325 -0.051927 10014 2023-02-14 15:46:38,509 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020469 Performance: 312.612 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 15:46:39,167 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36300 3630 150.13 -11375 16455 -27829 -27829 0.24998 0.23498 -0.052098 10022 2023-02-14 15:46:41,211 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020468 Performance: 312.632 ns/day 0.077 hours/ns 36.184 steps/s 2023-02-14 15:46:41,870 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36400 3640 149.15 -11376 16347 -27724 -27724 0.24946 0.23727 -0.052117 10045 2023-02-14 15:46:43,894 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020411 Performance: 312.656 ns/day 0.077 hours/ns 36.187 steps/s 2023-02-14 15:46:44,497 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 3650 149.21 -11502 16353 -27856 -27856 0.2506 0.23735 -0.051451 10077 2023-02-14 15:46:46,521 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.020357 Performance: 312.699 ns/day 0.077 hours/ns 36.192 steps/s 2023-02-14 15:46:47,139 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36600 3660 148.75 -11525 16303 -27828 -27828 0.25095 0.23958 -0.053165 10113 2023-02-14 15:46:49,164 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.020639 Performance: 312.736 ns/day 0.077 hours/ns 36.196 steps/s 2023-02-14 15:46:49,795 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36700 3670 148.03 -11422 16224 -27646 -27646 0.252 0.24204 -0.052574 10147 2023-02-14 15:46:51,844 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.020356 Performance: 312.761 ns/day 0.077 hours/ns 36.199 steps/s 2023-02-14 15:46:52,415 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36800 3680 150.36 -11338 16479 -27818 -27818 0.25273 0.24245 -0.052079 10173 2023-02-14 15:46:54,565 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.020425 Performance: 312.774 ns/day 0.077 hours/ns 36.201 steps/s 2023-02-14 15:46:54,951 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36900 3690 153.06 -11133 16776 -27909 -27909 0.2543 0.24196 -0.053108 10181 2023-02-14 15:46:57,220 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020247 Performance: 312.807 ns/day 0.077 hours/ns 36.204 steps/s 2023-02-14 15:46:57,877 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 3700 152.61 -10934 16727 -27661 -27661 0.25697 0.24196 -0.05377 10241 2023-02-14 15:46:59,903 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020439 Performance: 312.831 ns/day 0.077 hours/ns 36.207 steps/s 2023-02-14 15:47:00,424 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37100 3710 151.16 -11234 16567 -27801 -27801 0.25826 0.24339 -0.053489 10260 2023-02-14 15:47:02,557 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.020470 Performance: 312.864 ns/day 0.077 hours/ns 36.211 steps/s 2023-02-14 15:47:03,099 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37200 3720 148.34 -11674 16259 -27932 -27932 0.25769 0.24413 -0.053994 10276 2023-02-14 15:47:05,250 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020399 Performance: 312.885 ns/day 0.077 hours/ns 36.214 steps/s 2023-02-14 15:47:05,935 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37300 3730 148.9 -11260 16320 -27580 -27580 0.25822 0.24727 -0.055403 10324 2023-02-14 15:47:07,959 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.020383 Performance: 312.901 ns/day 0.077 hours/ns 36.215 steps/s 2023-02-14 15:47:08,438 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37400 3740 148.62 -11369 16289 -27658 -27658 0.25681 0.24851 -0.05486 10347 2023-02-14 15:47:10,613 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.020329 Performance: 312.933 ns/day 0.077 hours/ns 36.219 steps/s 2023-02-14 15:47:11,238 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 3750 152.43 -10776 16706 -27483 -27483 0.25824 0.24961 -0.055317 10417 2023-02-14 15:47:13,270 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020403 Performance: 312.964 ns/day 0.077 hours/ns 36.223 steps/s 2023-02-14 15:47:13,876 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37600 3760 149.8 -11227 16419 -27645 -27645 0.25831 0.25072 -0.05447 10426 2023-02-14 15:47:15,919 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020469 Performance: 312.998 ns/day 0.077 hours/ns 36.227 steps/s 2023-02-14 15:47:16,379 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37700 3770 151.93 -11148 16651 -27799 -27799 0.25747 0.25198 -0.055165 10455 2023-02-14 15:47:18,652 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020250 Performance: 313.006 ns/day 0.077 hours/ns 36.228 steps/s 2023-02-14 15:47:19,244 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37800 3780 150.97 -11242 16547 -27789 -27789 0.258 0.25163 -0.055965 10503 2023-02-14 15:47:21,279 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.020409 Performance: 313.046 ns/day 0.077 hours/ns 36.232 steps/s 2023-02-14 15:47:21,810 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37900 3790 151.17 -11192 16569 -27761 -27761 0.25891 0.25382 -0.055241 10536 2023-02-14 15:47:23,927 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.020370 Performance: 313.080 ns/day 0.077 hours/ns 36.236 steps/s 2023-02-14 15:47:24,639 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 3800 150.68 -11380 16515 -27895 -27895 0.25975 0.256 -0.055851 10553 2023-02-14 15:47:26,674 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.020369 Performance: 313.083 ns/day 0.077 hours/ns 36.236 steps/s 2023-02-14 15:47:27,269 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38100 3810 148.89 -11513 16319 -27832 -27832 0.26074 0.25752 -0.054479 10584 2023-02-14 15:47:29,312 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020524 Performance: 313.119 ns/day 0.077 hours/ns 36.241 steps/s 2023-02-14 15:47:29,905 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38200 3820 151.16 -11240 16567 -27808 -27808 0.26074 0.25831 -0.055279 10618 2023-02-14 15:47:31,980 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020344 Performance: 313.146 ns/day 0.077 hours/ns 36.244 steps/s 2023-02-14 15:47:32,686 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38300 3830 151.8 -11154 16638 -27792 -27792 0.26259 0.25815 -0.055403 10658 2023-02-14 15:47:34,736 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.020427 Performance: 313.147 ns/day 0.077 hours/ns 36.244 steps/s 2023-02-14 15:47:35,395 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38400 3840 150.96 -11328 16546 -27874 -27874 0.26345 0.25976 -0.055279 10673 2023-02-14 15:47:37,448 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020400 Performance: 313.161 ns/day 0.077 hours/ns 36.246 steps/s 2023-02-14 15:47:38,043 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 3850 150.95 -11300 16544 -27844 -27844 0.26421 0.26203 -0.056251 10700 2023-02-14 15:47:40,065 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020468 Performance: 313.203 ns/day 0.077 hours/ns 36.250 steps/s 2023-02-14 15:47:40,568 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38600 3860 149.97 -11298 16437 -27735 -27735 0.26409 0.26272 -0.055965 10744 2023-02-14 15:47:42,754 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020336 Performance: 313.223 ns/day 0.077 hours/ns 36.253 steps/s 2023-02-14 15:47:43,410 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38700 3870 149.26 -11249 16359 -27608 -27608 0.26488 0.26363 -0.057032 10774 2023-02-14 15:47:45,487 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.020331 Performance: 313.231 ns/day 0.077 hours/ns 36.254 steps/s 2023-02-14 15:47:46,226 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38800 3880 148.18 -11603 16241 -27844 -27844 0.26413 0.26348 -0.057479 10793 2023-02-14 15:47:48,254 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.020396 Performance: 313.228 ns/day 0.077 hours/ns 36.253 steps/s 2023-02-14 15:47:48,765 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38900 3890 147.67 -11652 16185 -27837 -27837 0.26352 0.2636 -0.057279 10828 2023-02-14 15:47:50,888 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020181 Performance: 313.264 ns/day 0.077 hours/ns 36.257 steps/s 2023-02-14 15:47:51,483 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 3900 150.27 -11337 16470 -27807 -27807 0.26304 0.26636 -0.057318 10857 2023-02-14 15:47:53,563 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020381 Performance: 313.289 ns/day 0.077 hours/ns 36.260 steps/s 2023-02-14 15:47:54,297 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39100 3910 148.89 -11426 16319 -27744 -27744 0.26337 0.2687 -0.056603 10885 2023-02-14 15:47:56,323 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020369 Performance: 313.288 ns/day 0.077 hours/ns 36.260 steps/s 2023-02-14 15:47:56,951 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39200 3920 150.89 -11261 16538 -27799 -27799 0.2639 0.26929 -0.05646 10923 2023-02-14 15:47:58,987 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.020369 Performance: 313.315 ns/day 0.077 hours/ns 36.263 steps/s 2023-02-14 15:47:59,436 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39300 3930 148.31 -11475 16255 -27730 -27730 0.2636 0.26942 -0.056765 10948 2023-02-14 15:48:01,714 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020296 Performance: 313.324 ns/day 0.077 hours/ns 36.264 steps/s 2023-02-14 15:48:02,173 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39400 3940 153.57 -10995 16832 -27827 -27827 0.26541 0.26977 -0.055994 10971 2023-02-14 15:48:04,400 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020485 Performance: 313.344 ns/day 0.077 hours/ns 36.267 steps/s 2023-02-14 15:48:05,031 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 3950 150.4 -11318 16484 -27802 -27802 0.26588 0.26969 -0.054689 11014 2023-02-14 15:48:07,071 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.020503 Performance: 313.369 ns/day 0.077 hours/ns 36.270 steps/s 2023-02-14 15:48:07,741 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39600 3960 149.31 -11198 16364 -27562 -27562 0.26556 0.27099 -0.056003 11068 2023-02-14 15:48:09,765 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020351 Performance: 313.388 ns/day 0.077 hours/ns 36.272 steps/s 2023-02-14 15:48:10,462 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39700 3970 148.9 -11312 16319 -27632 -27632 0.26782 0.27092 -0.054708 11077 2023-02-14 15:48:12,484 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.020570 Performance: 313.398 ns/day 0.077 hours/ns 36.273 steps/s 2023-02-14 15:48:13,004 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39800 3980 150.33 -11076 16476 -27552 -27552 0.26811 0.27049 -0.054289 11119 2023-02-14 15:48:15,136 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020403 Performance: 313.428 ns/day 0.077 hours/ns 36.276 steps/s 2023-02-14 15:48:15,723 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39900 3990 153.56 -10957 16831 -27787 -27787 0.26988 0.27049 -0.055089 11134 2023-02-14 15:48:17,810 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020331 Performance: 313.452 ns/day 0.077 hours/ns 36.279 steps/s 2023-02-14 15:48:18,439 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 4000 151.56 -11241 16611 -27851 -27851 0.27019 0.27144 -0.053955 11152 2023-02-14 15:48:20,472 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020539 Performance: 313.478 ns/day 0.077 hours/ns 36.282 steps/s 2023-02-14 15:48:22,274 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40100 4010 150.78 -11383 16525 -27908 -27908 0.27087 0.2715 -0.05386 11168 2023-02-14 15:48:24,312 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.021847 Performance: 313.172 ns/day 0.077 hours/ns 36.247 steps/s 2023-02-14 15:48:26,709 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40200 4020 150.61 -11316 16507 -27823 -27823 0.27083 0.27285 -0.053032 11215 2023-02-14 15:48:28,739 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020575 Performance: 312.703 ns/day 0.077 hours/ns 36.192 steps/s 2023-02-14 15:48:31,120 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40300 4030 150.17 -11494 16459 -27953 -27953 0.27202 0.273 -0.053603 11224 2023-02-14 15:48:33,145 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020363 Performance: 312.243 ns/day 0.077 hours/ns 36.139 steps/s 2023-02-14 15:48:34,120 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40400 4040 148.78 -11453 16307 -27760 -27760 0.2728 0.2744 -0.053146 11247 2023-02-14 15:48:36,183 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020364 Performance: 312.168 ns/day 0.077 hours/ns 36.131 steps/s 2023-02-14 15:48:37,485 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 4050 153.12 -10927 16782 -27709 -27709 0.27308 0.27476 -0.054079 11270 2023-02-14 15:48:39,556 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020471 Performance: 312.000 ns/day 0.077 hours/ns 36.111 steps/s 2023-02-14 15:48:40,164 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40600 4060 150.37 -11273 16481 -27755 -27755 0.27556 0.27617 -0.055241 11293 2023-02-14 15:48:42,266 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.020362 Performance: 312.016 ns/day 0.077 hours/ns 36.113 steps/s 2023-02-14 15:48:42,732 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40700 4070 148.61 -11436 16287 -27724 -27724 0.27642 0.27712 -0.054975 11314 2023-02-14 15:48:44,944 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.020364 Performance: 312.041 ns/day 0.077 hours/ns 36.116 steps/s 2023-02-14 15:48:45,517 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40800 4080 150.64 -11239 16510 -27750 -27750 0.2775 0.27762 -0.055127 11324 2023-02-14 15:48:47,710 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020409 Performance: 312.042 ns/day 0.077 hours/ns 36.116 steps/s 2023-02-14 15:48:48,296 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40900 4090 151.12 -11111 16563 -27674 -27674 0.27886 0.27783 -0.056251 11349 2023-02-14 15:48:50,415 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020383 Performance: 312.060 ns/day 0.077 hours/ns 36.118 steps/s 2023-02-14 15:48:51,010 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 4100 151.56 -11150 16611 -27761 -27761 0.27975 0.27976 -0.056975 11409 2023-02-14 15:48:53,322 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020520 Performance: 312.022 ns/day 0.077 hours/ns 36.114 steps/s 2023-02-14 15:48:53,874 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41100 4110 150.64 -11334 16510 -27844 -27844 0.282 0.28125 -0.057032 11434 2023-02-14 15:48:56,069 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020368 Performance: 312.028 ns/day 0.077 hours/ns 36.114 steps/s 2023-02-14 15:48:56,746 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41200 4120 150.45 -11165 16489 -27655 -27655 0.28306 0.28034 -0.056403 11464 2023-02-14 15:48:58,818 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020361 Performance: 312.033 ns/day 0.077 hours/ns 36.115 steps/s 2023-02-14 15:48:59,307 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41300 4130 151.4 -11262 16594 -27855 -27855 0.28287 0.27997 -0.055565 11488 2023-02-14 15:49:01,523 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.020370 Performance: 312.051 ns/day 0.077 hours/ns 36.117 steps/s 2023-02-14 15:49:02,107 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41400 4140 149.56 -11323 16392 -27716 -27716 0.28386 0.2799 -0.055927 11509 2023-02-14 15:49:04,149 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.021857 Performance: 312.090 ns/day 0.077 hours/ns 36.121 steps/s 2023-02-14 15:49:04,656 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 4150 151.5 -11072 16604 -27676 -27676 0.28282 0.28078 -0.056251 11543 2023-02-14 15:49:06,803 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020432 Performance: 312.120 ns/day 0.077 hours/ns 36.125 steps/s 2023-02-14 15:49:07,451 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41600 4160 149.51 -11231 16387 -27618 -27618 0.28261 0.28162 -0.056479 11601 2023-02-14 15:49:09,480 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.020380 Performance: 312.145 ns/day 0.077 hours/ns 36.128 steps/s 2023-02-14 15:49:10,109 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41700 4170 150.2 -11321 16462 -27783 -27783 0.28343 0.28143 -0.057184 11623 2023-02-14 15:49:12,136 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.020529 Performance: 312.175 ns/day 0.077 hours/ns 36.131 steps/s 2023-02-14 15:49:12,599 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41800 4180 148.44 -11531 16269 -27800 -27800 0.28417 0.28141 -0.057413 11639 2023-02-14 15:49:14,847 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.020458 Performance: 312.191 ns/day 0.077 hours/ns 36.133 steps/s 2023-02-14 15:49:15,500 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41900 4190 147.87 -11559 16207 -27766 -27766 0.28423 0.2812 -0.057622 11659 2023-02-14 15:49:17,550 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020354 Performance: 312.208 ns/day 0.077 hours/ns 36.135 steps/s 2023-02-14 15:49:18,077 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 4200 150.95 -11399 16545 -27944 -27944 0.28623 0.28242 -0.057413 11662 2023-02-14 15:49:20,247 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020211 Performance: 312.227 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 15:49:20,753 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42100 4210 150.22 -11463 16464 -27927 -27927 0.28756 0.28409 -0.057337 11683 2023-02-14 15:49:22,930 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020263 Performance: 312.249 ns/day 0.077 hours/ns 36.140 steps/s 2023-02-14 15:49:23,758 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42200 4220 151.49 -11135 16604 -27739 -27739 0.28733 0.28478 -0.056994 11716 2023-02-14 15:49:25,805 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020297 Performance: 312.221 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 15:49:26,352 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42300 4230 149.87 -11460 16426 -27886 -27886 0.28901 0.28535 -0.057032 11732 2023-02-14 15:49:28,488 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020350 Performance: 312.243 ns/day 0.077 hours/ns 36.139 steps/s 2023-02-14 15:49:29,085 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42400 4240 150.94 -11202 16543 -27745 -27745 0.2895 0.28529 -0.057013 11789 2023-02-14 15:49:31,263 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.020514 Performance: 312.241 ns/day 0.077 hours/ns 36.139 steps/s 2023-02-14 15:49:31,854 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 4250 150.74 -11241 16521 -27762 -27762 0.28996 0.28568 -0.058327 11803 2023-02-14 15:49:34,170 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.021836 Performance: 312.204 ns/day 0.077 hours/ns 36.135 steps/s 2023-02-14 15:49:34,935 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42600 4260 149.63 -11384 16400 -27783 -27783 0.29283 0.28482 -0.059546 11846 2023-02-14 15:49:36,962 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020443 Performance: 312.197 ns/day 0.077 hours/ns 36.134 steps/s 2023-02-14 15:49:37,644 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42700 4270 152.03 -11100 16663 -27763 -27763 0.29374 0.28573 -0.060822 11875 2023-02-14 15:49:39,673 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020470 Performance: 312.212 ns/day 0.077 hours/ns 36.136 steps/s 2023-02-14 15:49:40,424 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42800 4280 150.9 -11182 16539 -27721 -27721 0.29504 0.28584 -0.061394 11912 2023-02-14 15:49:42,457 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020283 Performance: 312.208 ns/day 0.077 hours/ns 36.135 steps/s 2023-02-14 15:49:43,201 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42900 4290 148.36 -11600 16261 -27860 -27860 0.29448 0.28757 -0.061146 11915 2023-02-14 15:49:45,494 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020350 Performance: 312.137 ns/day 0.077 hours/ns 36.127 steps/s 2023-02-14 15:49:45,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 4300 150.42 -11239 16486 -27725 -27725 0.29448 0.28744 -0.062175 11974 2023-02-14 15:49:48,186 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.020410 Performance: 312.157 ns/day 0.077 hours/ns 36.129 steps/s 2023-02-14 15:49:48,935 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43100 4310 151.06 -11221 16557 -27778 -27778 0.29505 0.28631 -0.062346 12017 2023-02-14 15:49:51,039 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020371 Performance: 312.135 ns/day 0.077 hours/ns 36.127 steps/s 2023-02-14 15:49:51,441 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43200 4320 150.03 -11165 16443 -27609 -27609 0.29503 0.28606 -0.064004 12048 2023-02-14 15:49:53,832 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020384 Performance: 312.128 ns/day 0.077 hours/ns 36.126 steps/s 2023-02-14 15:49:54,453 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43300 4330 150.75 -11269 16522 -27791 -27791 0.29653 0.28756 -0.065108 12074 2023-02-14 15:49:56,574 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020451 Performance: 312.135 ns/day 0.077 hours/ns 36.127 steps/s 2023-02-14 15:49:56,957 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43400 4340 149.74 -11304 16411 -27716 -27716 0.29943 0.28821 -0.064004 12104 2023-02-14 15:49:59,238 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.020294 Performance: 312.162 ns/day 0.077 hours/ns 36.130 steps/s 2023-02-14 15:49:59,922 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 4350 150.55 -11157 16501 -27657 -27657 0.30044 0.28804 -0.064099 12142 2023-02-14 15:50:01,963 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020451 Performance: 312.173 ns/day 0.077 hours/ns 36.131 steps/s 2023-02-14 15:50:02,763 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43600 4360 149.45 -11541 16379 -27920 -27920 0.30044 0.28918 -0.064585 12123 2023-02-14 15:50:04,805 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020570 Performance: 312.154 ns/day 0.077 hours/ns 36.129 steps/s 2023-02-14 15:50:05,739 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43700 4370 150.31 -11328 16474 -27802 -27802 0.3012 0.2908 -0.065147 12164 2023-02-14 15:50:07,776 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020554 Performance: 312.102 ns/day 0.077 hours/ns 36.123 steps/s 2023-02-14 15:50:08,225 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43800 4380 151.74 -10892 16631 -27523 -27523 0.30101 0.29053 -0.065375 12202 2023-02-14 15:50:10,589 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.020480 Performance: 312.090 ns/day 0.077 hours/ns 36.122 steps/s 2023-02-14 15:50:11,138 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43900 4390 151.58 -11097 16613 -27711 -27711 0.30133 0.29076 -0.065013 12234 2023-02-14 15:50:13,277 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.020400 Performance: 312.111 ns/day 0.077 hours/ns 36.124 steps/s 2023-02-14 15:50:13,799 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 4400 151.43 -11202 16596 -27799 -27799 0.30188 0.29002 -0.066642 12275 2023-02-14 15:50:16,053 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020239 Performance: 312.109 ns/day 0.077 hours/ns 36.124 steps/s 2023-02-14 15:50:16,570 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44100 4410 150.23 -11270 16465 -27735 -27735 0.30255 0.29068 -0.066537 12303 2023-02-14 15:50:18,734 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020345 Performance: 312.131 ns/day 0.077 hours/ns 36.126 steps/s 2023-02-14 15:50:19,260 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44200 4420 151.13 -11101 16564 -27665 -27665 0.30426 0.29137 -0.066823 12311 2023-02-14 15:50:21,479 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.020407 Performance: 312.137 ns/day 0.077 hours/ns 36.127 steps/s 2023-02-14 15:50:22,090 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44300 4430 150.11 -11411 16452 -27863 -27863 0.30463 0.29119 -0.06608 12372 2023-02-14 15:50:24,173 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.021996 Performance: 312.156 ns/day 0.077 hours/ns 36.129 steps/s 2023-02-14 15:50:24,564 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44400 4440 150.33 -11296 16477 -27772 -27772 0.30615 0.29203 -0.06587 12394 2023-02-14 15:50:26,856 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.020535 Performance: 312.177 ns/day 0.077 hours/ns 36.132 steps/s 2023-02-14 15:50:27,544 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 4450 150.59 -11288 16505 -27793 -27793 0.30766 0.29335 -0.066823 12401 2023-02-14 15:50:29,597 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.020418 Performance: 312.184 ns/day 0.077 hours/ns 36.132 steps/s 2023-02-14 15:50:30,220 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44600 4460 148.93 -11398 16323 -27720 -27720 0.3079 0.2924 -0.067661 12446 2023-02-14 15:50:32,257 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020497 Performance: 312.211 ns/day 0.077 hours/ns 36.136 steps/s 2023-02-14 15:50:32,842 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44700 4470 149.1 -11324 16342 -27665 -27665 0.30889 0.29291 -0.067851 12484 2023-02-14 15:50:34,924 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020209 Performance: 312.236 ns/day 0.077 hours/ns 36.138 steps/s 2023-02-14 15:50:35,467 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44800 4480 149.47 -11391 16382 -27773 -27773 0.30893 0.29437 -0.067547 12514 2023-02-14 15:50:37,630 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.020469 Performance: 312.252 ns/day 0.077 hours/ns 36.140 steps/s 2023-02-14 15:50:38,006 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44900 4490 152.15 -11151 16676 -27827 -27827 0.30867 0.29509 -0.067432 12544 2023-02-14 15:50:40,277 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.020391 Performance: 312.282 ns/day 0.077 hours/ns 36.144 steps/s 2023-02-14 15:50:40,882 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 4500 150.6 -11347 16506 -27853 -27853 0.30998 0.29518 -0.067356 12574 2023-02-14 15:50:42,989 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020408 Performance: 312.295 ns/day 0.077 hours/ns 36.145 steps/s 2023-02-14 15:50:43,374 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45100 4510 152.77 -11104 16744 -27848 -27848 0.31209 0.29621 -0.066861 12596 2023-02-14 15:50:45,715 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.020402 Performance: 312.306 ns/day 0.077 hours/ns 36.146 steps/s 2023-02-14 15:50:46,222 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45200 4520 151.21 -11152 16573 -27725 -27725 0.31179 0.29761 -0.06749 12610 2023-02-14 15:50:48,401 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.020419 Performance: 312.326 ns/day 0.077 hours/ns 36.149 steps/s 2023-02-14 15:50:49,077 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45300 4530 151.56 -10862 16612 -27474 -27474 0.31379 0.29859 -0.067023 12661 2023-02-14 15:50:51,125 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.020435 Performance: 312.336 ns/day 0.077 hours/ns 36.150 steps/s 2023-02-14 15:50:51,739 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45400 4540 150.92 -11265 16541 -27806 -27806 0.31579 0.29909 -0.066423 12670 2023-02-14 15:50:53,772 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.020435 Performance: 312.366 ns/day 0.077 hours/ns 36.153 steps/s 2023-02-14 15:50:54,260 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 4550 150.53 -11071 16498 -27569 -27569 0.31666 0.30059 -0.067556 12690 2023-02-14 15:50:56,473 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.020366 Performance: 312.382 ns/day 0.077 hours/ns 36.155 steps/s 2023-02-14 15:50:57,360 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45600 4560 149.78 -11349 16416 -27765 -27765 0.31898 0.30193 -0.067928 12723 2023-02-14 15:50:59,394 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.020330 Performance: 312.344 ns/day 0.077 hours/ns 36.151 steps/s 2023-02-14 15:50:59,912 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45700 4570 150.62 -11229 16508 -27737 -27737 0.32097 0.30223 -0.068423 12748 2023-02-14 15:51:02,069 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020487 Performance: 312.366 ns/day 0.077 hours/ns 36.153 steps/s 2023-02-14 15:51:02,667 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45800 4580 150.67 -11255 16514 -27769 -27769 0.32246 0.30333 -0.069032 12770 2023-02-14 15:51:04,714 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020617 Performance: 312.396 ns/day 0.077 hours/ns 36.157 steps/s 2023-02-14 15:51:05,087 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45900 4590 147.93 -11399 16213 -27612 -27612 0.3232 0.30299 -0.070518 12827 2023-02-14 15:51:07,351 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020456 Performance: 312.427 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 15:51:07,987 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 4600 151.75 -10955 16632 -27587 -27587 0.32246 0.30343 -0.070213 12855 2023-02-14 15:51:10,051 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020392 Performance: 312.444 ns/day 0.077 hours/ns 36.162 steps/s 2023-02-14 15:51:10,759 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46100 4610 152.34 -11043 16697 -27739 -27739 0.3236 0.3045 -0.070347 12870 2023-02-14 15:51:12,811 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020385 Performance: 312.445 ns/day 0.077 hours/ns 36.163 steps/s 2023-02-14 15:51:13,743 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46200 4620 150.14 -11445 16456 -27900 -27900 0.32569 0.30451 -0.069109 12880 2023-02-14 15:51:15,831 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020258 Performance: 312.383 ns/day 0.077 hours/ns 36.155 steps/s 2023-02-14 15:51:16,467 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46300 4630 149.55 -11260 16391 -27651 -27651 0.32714 0.30562 -0.069509 12908 2023-02-14 15:51:18,490 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020586 Performance: 312.409 ns/day 0.077 hours/ns 36.158 steps/s 2023-02-14 15:51:19,189 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46400 4640 150.81 -11302 16529 -27831 -27831 0.32749 0.30623 -0.06949 12953 2023-02-14 15:51:21,213 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.020479 Performance: 312.419 ns/day 0.077 hours/ns 36.160 steps/s 2023-02-14 15:51:21,904 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 4650 149.57 -11366 16393 -27759 -27759 0.32745 0.3076 -0.068594 12954 2023-02-14 15:51:24,079 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020408 Performance: 312.395 ns/day 0.077 hours/ns 36.157 steps/s 2023-02-14 15:51:24,583 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46600 4660 149.29 -11352 16363 -27715 -27715 0.32705 0.3083 -0.068194 12986 2023-02-14 15:51:26,729 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020566 Performance: 312.423 ns/day 0.077 hours/ns 36.160 steps/s 2023-02-14 15:51:27,329 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46700 4670 150.18 -11127 16460 -27587 -27587 0.32725 0.3092 -0.069032 13020 2023-02-14 15:51:29,355 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.020552 Performance: 312.456 ns/day 0.077 hours/ns 36.164 steps/s 2023-02-14 15:51:29,806 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46800 4680 147.8 -11610 16199 -27810 -27810 0.3281 0.30989 -0.070328 13059 2023-02-14 15:51:32,396 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.020315 Performance: 312.390 ns/day 0.077 hours/ns 36.156 steps/s 2023-02-14 15:51:33,210 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 4690 149.66 -11455 16402 -27858 -27858 0.32933 0.31042 -0.070023 13066 2023-02-14 15:51:35,301 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.020249 Performance: 312.356 ns/day 0.077 hours/ns 36.152 steps/s 2023-02-14 15:51:36,002 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 4700 151.01 -11247 16550 -27797 -27797 0.33004 0.30975 -0.070209 13094 2023-02-14 15:51:38,255 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.020533 Performance: 312.311 ns/day 0.077 hours/ns 36.147 steps/s 2023-02-14 15:51:38,886 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47100 4710 149.26 -11386 16359 -27744 -27744 0.33046 0.31215 -0.069642 13129 2023-02-14 15:51:41,001 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020591 Performance: 312.316 ns/day 0.077 hours/ns 36.148 steps/s 2023-02-14 15:51:41,589 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 4720 151.45 -11246 16599 -27845 -27845 0.33129 0.3124 -0.070404 13151 2023-02-14 15:51:43,935 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020433 Performance: 312.276 ns/day 0.077 hours/ns 36.143 steps/s 2023-02-14 15:51:44,465 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 4730 149.47 -11416 16382 -27798 -27798 0.3306 0.31354 -0.071166 13177 2023-02-14 15:51:46,605 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020351 Performance: 312.299 ns/day 0.077 hours/ns 36.146 steps/s 2023-02-14 15:51:47,192 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47400 4740 149.21 -11569 16353 -27922 -27922 0.32901 0.31501 -0.071523 13207 2023-02-14 15:51:49,289 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020361 Performance: 312.319 ns/day 0.077 hours/ns 36.148 steps/s 2023-02-14 15:51:49,781 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 4750 149.5 -11294 16386 -27680 -27680 0.32996 0.31646 -0.071852 13244 2023-02-14 15:51:51,959 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.020344 Performance: 312.342 ns/day 0.077 hours/ns 36.151 steps/s 2023-02-14 15:51:52,442 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47600 4760 147.74 -11602 16193 -27794 -27794 0.33072 0.316 -0.07109 13289 2023-02-14 15:51:54,650 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020495 Performance: 312.360 ns/day 0.077 hours/ns 36.153 steps/s 2023-02-14 15:51:55,148 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47700 4770 148.38 -11217 16263 -27480 -27480 0.33154 0.31656 -0.07109 13316 2023-02-14 15:51:57,285 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020433 Performance: 312.391 ns/day 0.077 hours/ns 36.156 steps/s 2023-02-14 15:51:58,453 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47800 4780 152.34 -10976 16697 -27673 -27673 0.33258 0.31686 -0.071718 13346 2023-02-14 15:52:00,475 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.020397 Performance: 312.291 ns/day 0.077 hours/ns 36.145 steps/s 2023-02-14 15:52:01,142 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47900 4790 151.07 -11191 16558 -27748 -27748 0.33404 0.31823 -0.071071 13365 2023-02-14 15:52:03,164 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020343 Performance: 312.309 ns/day 0.077 hours/ns 36.147 steps/s 2023-02-14 15:52:03,931 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 4800 149.61 -11312 16397 -27710 -27710 0.33415 0.31816 -0.071909 13386 2023-02-14 15:52:05,986 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020454 Performance: 312.296 ns/day 0.077 hours/ns 36.145 steps/s 2023-02-14 15:52:06,576 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48100 4810 148.2 -11570 16243 -27813 -27813 0.3351 0.31863 -0.071394 13407 2023-02-14 15:52:08,804 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.021887 Performance: 312.284 ns/day 0.077 hours/ns 36.144 steps/s 2023-02-14 15:52:09,177 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48200 4820 148.81 -11316 16310 -27626 -27626 0.33349 0.31893 -0.070671 13403 2023-02-14 15:52:11,507 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020324 Performance: 312.299 ns/day 0.077 hours/ns 36.146 steps/s 2023-02-14 15:52:11,978 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48300 4830 150.78 -11146 16526 -27672 -27672 0.3345 0.32022 -0.07018 13437 2023-02-14 15:52:14,133 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.021780 Performance: 312.332 ns/day 0.077 hours/ns 36.149 steps/s 2023-02-14 15:52:14,542 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48400 4840 148.36 -11367 16260 -27627 -27627 0.33543 0.32177 -0.070671 13469 2023-02-14 15:52:16,874 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020485 Performance: 312.337 ns/day 0.077 hours/ns 36.150 steps/s 2023-02-14 15:52:17,488 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 4850 150.82 -11198 16530 -27728 -27728 0.33587 0.31996 -0.071194 13468 2023-02-14 15:52:19,537 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020644 Performance: 312.361 ns/day 0.077 hours/ns 36.153 steps/s 2023-02-14 15:52:20,171 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48600 4860 147.7 -11626 16188 -27814 -27814 0.33594 0.32154 -0.071147 13497 2023-02-14 15:52:22,192 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.020426 Performance: 312.387 ns/day 0.077 hours/ns 36.156 steps/s 2023-02-14 15:52:22,782 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48700 4870 149.49 -11385 16384 -27769 -27769 0.33619 0.32082 -0.073071 13526 2023-02-14 15:52:24,817 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.020170 Performance: 312.420 ns/day 0.077 hours/ns 36.160 steps/s 2023-02-14 15:52:25,413 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48800 4880 149.91 -11412 16431 -27843 -27843 0.33617 0.32048 -0.074404 13554 2023-02-14 15:52:27,534 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020494 Performance: 312.431 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 15:52:28,142 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48900 4890 149.08 -11373 16339 -27712 -27712 0.33798 0.32118 -0.074033 13583 2023-02-14 15:52:30,163 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020270 Performance: 312.462 ns/day 0.077 hours/ns 36.165 steps/s 2023-02-14 15:52:30,620 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 4900 147.05 -11834 16117 -27951 -27951 0.33891 0.32125 -0.074309 13601 2023-02-14 15:52:32,774 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020440 Performance: 312.498 ns/day 0.077 hours/ns 36.169 steps/s 2023-02-14 15:52:33,312 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49100 4910 150.91 -11259 16540 -27799 -27799 0.34093 0.32135 -0.073661 13632 2023-02-14 15:52:35,454 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.020305 Performance: 312.517 ns/day 0.077 hours/ns 36.171 steps/s 2023-02-14 15:52:36,142 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49200 4920 152.49 -11108 16714 -27822 -27822 0.34171 0.32076 -0.073147 13668 2023-02-14 15:52:38,181 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.020277 Performance: 312.526 ns/day 0.077 hours/ns 36.172 steps/s 2023-02-14 15:52:38,796 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49300 4930 150.67 -11081 16514 -27595 -27595 0.3425 0.32097 -0.074442 13715 2023-02-14 15:52:40,939 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020450 Performance: 312.527 ns/day 0.077 hours/ns 36.172 steps/s 2023-02-14 15:52:41,486 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49400 4940 150.23 -11303 16465 -27768 -27768 0.34438 0.32224 -0.073518 13729 2023-02-14 15:52:43,620 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.020556 Performance: 312.547 ns/day 0.077 hours/ns 36.174 steps/s 2023-02-14 15:52:44,241 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 4950 150.37 -11235 16480 -27715 -27715 0.3454 0.32202 -0.07269 13780 2023-02-14 15:52:46,269 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.020308 Performance: 312.573 ns/day 0.077 hours/ns 36.177 steps/s 2023-02-14 15:52:46,890 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49600 4960 148.55 -11384 16281 -27665 -27665 0.34653 0.32265 -0.073204 13784 2023-02-14 15:52:48,913 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.020367 Performance: 312.600 ns/day 0.077 hours/ns 36.181 steps/s 2023-02-14 15:52:49,926 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49700 4970 148.98 -11521 16329 -27849 -27849 0.34846 0.32343 -0.073109 13823 2023-02-14 15:52:51,998 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020384 Performance: 312.527 ns/day 0.077 hours/ns 36.172 steps/s 2023-02-14 15:52:52,603 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49800 4980 151.25 -11187 16577 -27765 -27765 0.34996 0.32408 -0.071999 13840 2023-02-14 15:52:54,722 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020365 Performance: 312.536 ns/day 0.077 hours/ns 36.173 steps/s 2023-02-14 15:52:55,293 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49900 4990 152.05 -10982 16664 -27647 -27647 0.35183 0.32508 -0.070575 13863 2023-02-14 15:52:57,585 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.020381 Performance: 312.514 ns/day 0.077 hours/ns 36.171 steps/s 2023-02-14 15:52:58,231 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 5000 150.35 -11289 16478 -27767 -27767 0.35227 0.32524 -0.071661 13880 2023-02-14 15:53:00,252 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.020306 Performance: 312.536 ns/day 0.077 hours/ns 36.173 steps/s 2023-02-14 15:53:00,641 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50100 5010 148.84 -11560 16313 -27874 -27874 0.35362 0.32615 -0.071928 13920 2023-02-14 15:53:02,924 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.020267 Performance: 312.557 ns/day 0.077 hours/ns 36.176 steps/s 2023-02-14 15:53:03,587 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50200 5020 154.07 -10919 16887 -27806 -27806 0.35338 0.3273 -0.07208 13951 2023-02-14 15:53:05,701 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020443 Performance: 312.554 ns/day 0.077 hours/ns 36.175 steps/s 2023-02-14 15:53:06,143 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50300 5030 151.8 -11118 16637 -27756 -27756 0.35425 0.32789 -0.073223 13989 2023-02-14 15:53:08,557 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020362 Performance: 312.534 ns/day 0.077 hours/ns 36.173 steps/s 2023-02-14 15:53:09,111 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50400 5040 150.89 -11150 16538 -27688 -27688 0.35517 0.32886 -0.073995 14051 2023-02-14 15:53:11,257 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020486 Performance: 312.548 ns/day 0.077 hours/ns 36.175 steps/s 2023-02-14 15:53:11,909 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 5050 148.44 -11589 16269 -27858 -27858 0.3565 0.33069 -0.07464 14066 2023-02-14 15:53:13,932 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.020504 Performance: 312.568 ns/day 0.077 hours/ns 36.177 steps/s 2023-02-14 15:53:14,332 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50600 5060 152.64 -11199 16730 -27929 -27929 0.35808 0.33129 -0.073661 14080 2023-02-14 15:53:16,607 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020309 Performance: 312.588 ns/day 0.077 hours/ns 36.179 steps/s 2023-02-14 15:53:17,217 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50700 5070 150.48 -11376 16493 -27869 -27869 0.35842 0.33446 -0.073795 14122 2023-02-14 15:53:19,258 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020448 Performance: 312.613 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 15:53:19,756 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50800 5080 150.66 -11197 16513 -27709 -27709 0.35812 0.33661 -0.074804 14132 2023-02-14 15:53:21,947 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.020389 Performance: 312.630 ns/day 0.077 hours/ns 36.184 steps/s 2023-02-14 15:53:22,562 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50900 5090 149.5 -11254 16385 -27639 -27639 0.35693 0.3383 -0.073718 14170 2023-02-14 15:53:24,618 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.020267 Performance: 312.650 ns/day 0.077 hours/ns 36.186 steps/s 2023-02-14 15:53:25,261 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 5100 152.19 -11119 16680 -27799 -27799 0.35656 0.33816 -0.074899 14224 2023-02-14 15:53:27,286 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.020410 Performance: 312.671 ns/day 0.077 hours/ns 36.189 steps/s 2023-02-14 15:53:27,944 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51100 5110 148.68 -11575 16296 -27870 -27870 0.35522 0.33819 -0.0757 14222 2023-02-14 15:53:29,973 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020516 Performance: 312.688 ns/day 0.077 hours/ns 36.191 steps/s 2023-02-14 15:53:30,582 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51200 5120 147.52 -11675 16168 -27843 -27843 0.35472 0.33728 -0.07488 14285 2023-02-14 15:53:32,603 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.020475 Performance: 312.718 ns/day 0.077 hours/ns 36.194 steps/s 2023-02-14 15:53:33,455 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51300 5130 151.45 -11220 16599 -27819 -27819 0.35575 0.33712 -0.074633 14291 2023-02-14 15:53:35,496 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020236 Performance: 312.689 ns/day 0.077 hours/ns 36.191 steps/s 2023-02-14 15:53:36,127 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51400 5140 151.44 -11070 16598 -27668 -27668 0.35492 0.33739 -0.075242 14340 2023-02-14 15:53:38,210 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020549 Performance: 312.700 ns/day 0.077 hours/ns 36.192 steps/s 2023-02-14 15:53:38,671 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 5150 151.48 -11344 16603 -27947 -27947 0.35551 0.3382 -0.074385 14351 2023-02-14 15:53:40,928 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.020378 Performance: 312.710 ns/day 0.077 hours/ns 36.193 steps/s 2023-02-14 15:53:41,626 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51600 5160 149.56 -11175 16392 -27567 -27567 0.35526 0.33874 -0.073871 14398 2023-02-14 15:53:43,648 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.020326 Performance: 312.719 ns/day 0.077 hours/ns 36.194 steps/s 2023-02-14 15:53:45,959 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51700 5170 149.38 -11460 16372 -27833 -27833 0.35528 0.33949 -0.072985 14421 2023-02-14 15:53:48,230 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020439 Performance: 312.322 ns/day 0.077 hours/ns 36.148 steps/s 2023-02-14 15:53:49,676 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51800 5180 149.48 -11394 16383 -27777 -27777 0.35457 0.34154 -0.072223 14443 2023-02-14 15:53:51,694 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020303 Performance: 312.170 ns/day 0.077 hours/ns 36.131 steps/s 2023-02-14 15:53:52,209 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51900 5190 147.29 -11529 16143 -27672 -27672 0.35476 0.34234 -0.073366 14476 2023-02-14 15:53:54,353 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.021723 Performance: 312.194 ns/day 0.077 hours/ns 36.134 steps/s 2023-02-14 15:53:55,154 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 5200 149.25 -11517 16358 -27875 -27875 0.35488 0.34208 -0.074518 14481 2023-02-14 15:53:57,189 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020321 Performance: 312.179 ns/day 0.077 hours/ns 36.132 steps/s 2023-02-14 15:53:57,695 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52100 5210 151.26 -11252 16579 -27831 -27831 0.35661 0.34263 -0.07348 14529 2023-02-14 15:53:59,866 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020316 Performance: 312.199 ns/day 0.077 hours/ns 36.134 steps/s 2023-02-14 15:54:00,906 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52200 5220 151.26 -11032 16578 -27610 -27610 0.35754 0.34366 -0.07509 14552 2023-02-14 15:54:03,140 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020307 Performance: 312.089 ns/day 0.077 hours/ns 36.121 steps/s 2023-02-14 15:54:04,289 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52300 5230 149.64 -11293 16400 -27693 -27693 0.35743 0.34471 -0.07528 14581 2023-02-14 15:54:06,337 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020399 Performance: 311.997 ns/day 0.077 hours/ns 36.111 steps/s 2023-02-14 15:54:06,933 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52400 5240 148.25 -11413 16249 -27661 -27661 0.3588 0.34451 -0.075776 14635 2023-02-14 15:54:09,710 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020358 Performance: 311.868 ns/day 0.077 hours/ns 36.096 steps/s 2023-02-14 15:54:10,368 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 5250 149.71 -11280 16408 -27688 -27688 0.35952 0.34421 -0.075166 14645 2023-02-14 15:54:12,408 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.020452 Performance: 311.883 ns/day 0.077 hours/ns 36.098 steps/s 2023-02-14 15:54:13,509 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52600 5260 149.91 -11101 16430 -27531 -27531 0.35911 0.34547 -0.075728 14641 2023-02-14 15:54:15,880 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020414 Performance: 311.733 ns/day 0.077 hours/ns 36.080 steps/s 2023-02-14 15:54:20,641 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52700 5270 148.15 -11535 16238 -27773 -27773 0.35911 0.34507 -0.0761 14659 2023-02-14 15:54:22,659 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.020486 Performance: 310.882 ns/day 0.077 hours/ns 35.982 steps/s 2023-02-14 15:54:24,303 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52800 5280 149.86 -11443 16425 -27869 -27869 0.35945 0.34614 -0.077728 14656 2023-02-14 15:54:26,636 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.020577 Performance: 310.629 ns/day 0.077 hours/ns 35.952 steps/s 2023-02-14 15:54:28,941 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52900 5290 150.86 -11230 16535 -27765 -27765 0.35994 0.34733 -0.077619 14717 2023-02-14 15:54:30,984 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.020372 Performance: 310.299 ns/day 0.077 hours/ns 35.914 steps/s 2023-02-14 15:54:31,639 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 5300 148.81 -11423 16310 -27733 -27733 0.36093 0.3476 -0.07829 14736 2023-02-14 15:54:33,658 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.020401 Performance: 310.322 ns/day 0.077 hours/ns 35.917 steps/s 2023-02-14 15:54:34,792 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53100 5310 151.26 -11283 16579 -27861 -27861 0.36177 0.34841 -0.079319 14759 2023-02-14 15:54:36,986 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020437 Performance: 310.209 ns/day 0.077 hours/ns 35.904 steps/s 2023-02-14 15:54:37,593 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53200 5320 148.63 -11424 16290 -27714 -27714 0.36238 0.34845 -0.078176 14793 2023-02-14 15:54:39,619 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020485 Performance: 310.240 ns/day 0.077 hours/ns 35.907 steps/s 2023-02-14 15:54:40,229 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 5330 151.04 -11039 16554 -27593 -27593 0.36269 0.35019 -0.077452 14823 2023-02-14 15:54:42,255 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020297 Performance: 310.271 ns/day 0.077 hours/ns 35.911 steps/s 2023-02-14 15:54:42,793 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53400 5340 150.39 -11174 16483 -27657 -27657 0.36537 0.35217 -0.077814 14853 2023-02-14 15:54:44,951 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.020371 Performance: 310.290 ns/day 0.077 hours/ns 35.913 steps/s 2023-02-14 15:54:46,140 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 5350 147.44 -11526 16160 -27685 -27685 0.36814 0.35202 -0.0781 14880 2023-02-14 15:54:48,425 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020392 Performance: 310.147 ns/day 0.077 hours/ns 35.897 steps/s 2023-02-14 15:54:49,068 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53600 5360 150.9 -11150 16539 -27689 -27689 0.36798 0.35217 -0.07709 14886 2023-02-14 15:54:51,089 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020354 Performance: 310.172 ns/day 0.077 hours/ns 35.900 steps/s 2023-02-14 15:54:51,721 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53700 5370 148.53 -11295 16279 -27574 -27574 0.36895 0.35221 -0.076747 14943 2023-02-14 15:54:53,751 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020259 Performance: 310.197 ns/day 0.077 hours/ns 35.902 steps/s 2023-02-14 15:54:54,384 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53800 5380 151.43 -11306 16597 -27904 -27904 0.36966 0.35271 -0.077757 14949 2023-02-14 15:54:56,407 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.020350 Performance: 310.224 ns/day 0.077 hours/ns 35.906 steps/s 2023-02-14 15:54:56,776 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53900 5390 152.13 -10949 16674 -27623 -27623 0.36941 0.35335 -0.077985 14990 2023-02-14 15:54:59,056 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.020307 Performance: 310.252 ns/day 0.077 hours/ns 35.909 steps/s 2023-02-14 15:54:59,737 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 5400 150.57 -11325 16503 -27828 -27828 0.36945 0.35293 -0.0777 15015 2023-02-14 15:55:01,759 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020353 Performance: 310.269 ns/day 0.077 hours/ns 35.911 steps/s 2023-02-14 15:55:02,408 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54100 5410 148.13 -11565 16235 -27800 -27800 0.37046 0.35406 -0.077338 15038 2023-02-14 15:55:04,454 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020385 Performance: 310.288 ns/day 0.077 hours/ns 35.913 steps/s 2023-02-14 15:55:05,105 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54200 5420 149.2 -11565 16353 -27918 -27918 0.37118 0.35465 -0.076728 15040 2023-02-14 15:55:07,205 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020459 Performance: 310.295 ns/day 0.077 hours/ns 35.914 steps/s 2023-02-14 15:55:07,673 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54300 5430 149.68 -11265 16405 -27670 -27670 0.37109 0.35617 -0.077452 15068 2023-02-14 15:55:09,854 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.020323 Performance: 310.322 ns/day 0.077 hours/ns 35.917 steps/s 2023-02-14 15:55:10,310 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54400 5440 150.49 -11149 16494 -27643 -27643 0.37226 0.35649 -0.077528 15087 2023-02-14 15:55:12,632 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.020484 Performance: 310.323 ns/day 0.077 hours/ns 35.917 steps/s 2023-02-14 15:55:13,290 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 5450 148.15 -11485 16238 -27723 -27723 0.37326 0.35733 -0.078366 15113 2023-02-14 15:55:15,367 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020304 Performance: 310.333 ns/day 0.077 hours/ns 35.918 steps/s 2023-02-14 15:55:15,889 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54600 5460 147.76 -11761 16195 -27956 -27956 0.37286 0.35799 -0.079119 15113 2023-02-14 15:55:18,074 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020470 Performance: 310.349 ns/day 0.077 hours/ns 35.920 steps/s 2023-02-14 15:55:18,770 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54700 5470 150.86 -11053 16534 -27587 -27587 0.3724 0.35709 -0.0781 15180 2023-02-14 15:55:20,816 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.020285 Performance: 310.358 ns/day 0.077 hours/ns 35.921 steps/s 2023-02-14 15:55:21,513 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54800 5480 147.21 -11698 16135 -27832 -27832 0.37284 0.35774 -0.079928 15184 2023-02-14 15:55:23,535 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.020388 Performance: 310.371 ns/day 0.077 hours/ns 35.923 steps/s 2023-02-14 15:55:23,938 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54900 5490 150.12 -11256 16453 -27709 -27709 0.37438 0.35882 -0.079547 15249 2023-02-14 15:55:26,227 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020315 Performance: 310.390 ns/day 0.077 hours/ns 35.925 steps/s 2023-02-14 15:55:26,848 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 5500 147.9 -11477 16210 -27687 -27687 0.37537 0.35899 -0.079204 15245 2023-02-14 15:55:29,026 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.020488 Performance: 310.386 ns/day 0.077 hours/ns 35.924 steps/s 2023-02-14 15:55:29,589 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55100 5510 149.91 -11383 16430 -27813 -27813 0.37514 0.36048 -0.079376 15283 2023-02-14 15:55:31,727 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.020315 Performance: 310.403 ns/day 0.077 hours/ns 35.926 steps/s 2023-02-14 15:55:32,337 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55200 5520 151.25 -11069 16577 -27646 -27646 0.37631 0.36055 -0.079738 15322 2023-02-14 15:55:34,454 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020219 Performance: 310.415 ns/day 0.077 hours/ns 35.928 steps/s 2023-02-14 15:55:35,131 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55300 5530 150.81 -11326 16529 -27855 -27855 0.37701 0.36212 -0.079043 15319 2023-02-14 15:55:37,200 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020338 Performance: 310.422 ns/day 0.077 hours/ns 35.928 steps/s 2023-02-14 15:55:37,827 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55400 5540 151.34 -11086 16587 -27673 -27673 0.3776 0.36036 -0.0781 15393 2023-02-14 15:55:39,851 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020324 Performance: 310.449 ns/day 0.077 hours/ns 35.932 steps/s 2023-02-14 15:55:40,747 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 5550 151.66 -11064 16623 -27686 -27686 0.37787 0.36154 -0.07789 15409 2023-02-14 15:55:42,780 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020391 Performance: 310.419 ns/day 0.077 hours/ns 35.928 steps/s 2023-02-14 15:55:43,811 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55600 5560 149.57 -11443 16393 -27835 -27835 0.37709 0.36196 -0.077985 15438 2023-02-14 15:55:45,868 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020388 Performance: 310.358 ns/day 0.077 hours/ns 35.921 steps/s 2023-02-14 15:55:47,172 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55700 5570 151.01 -11018 16551 -27570 -27570 0.37814 0.36196 -0.079452 15481 2023-02-14 15:55:49,189 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.020395 Performance: 310.251 ns/day 0.077 hours/ns 35.909 steps/s 2023-02-14 15:55:50,733 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55800 5580 147.77 -11522 16196 -27717 -27717 0.37975 0.36216 -0.079281 15486 2023-02-14 15:55:52,765 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020421 Performance: 310.093 ns/day 0.077 hours/ns 35.890 steps/s 2023-02-14 15:55:53,371 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55900 5590 152 -10971 16660 -27631 -27631 0.38273 0.36253 -0.079319 15492 2023-02-14 15:55:55,601 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020437 Performance: 310.084 ns/day 0.077 hours/ns 35.889 steps/s 2023-02-14 15:55:56,645 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 5600 148.84 -11400 16314 -27714 -27714 0.38341 0.36187 -0.078557 15538 2023-02-14 15:55:58,775 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020386 Performance: 310.007 ns/day 0.077 hours/ns 35.880 steps/s 2023-02-14 15:55:59,191 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56100 5610 151.09 -11150 16560 -27710 -27710 0.38303 0.36314 -0.078271 15571 2023-02-14 15:56:01,467 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020391 Performance: 310.025 ns/day 0.077 hours/ns 35.883 steps/s 2023-02-14 15:56:02,174 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56200 5620 150.54 -11157 16500 -27657 -27657 0.38316 0.3638 -0.079471 15613 2023-02-14 15:56:04,369 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020288 Performance: 310.003 ns/day 0.077 hours/ns 35.880 steps/s 2023-02-14 15:56:05,645 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56300 5630 151.53 -11223 16607 -27831 -27831 0.38438 0.3641 -0.080119 15620 2023-02-14 15:56:08,110 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020431 Performance: 309.815 ns/day 0.077 hours/ns 35.858 steps/s 2023-02-14 15:56:08,553 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56400 5640 149.73 -11647 16411 -28058 -28058 0.38385 0.36415 -0.080633 15642 2023-02-14 15:56:10,936 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020302 Performance: 309.808 ns/day 0.077 hours/ns 35.857 steps/s 2023-02-14 15:56:11,531 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 5650 151.61 -11018 16616 -27634 -27634 0.38465 0.36573 -0.081424 15677 2023-02-14 15:56:13,684 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.020372 Performance: 309.816 ns/day 0.077 hours/ns 35.858 steps/s 2023-02-14 15:56:14,170 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56600 5660 150.49 -11471 16494 -27964 -27964 0.38547 0.36518 -0.081824 15705 2023-02-14 15:56:16,388 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.020355 Performance: 309.832 ns/day 0.077 hours/ns 35.860 steps/s 2023-02-14 15:56:16,865 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56700 5670 151.13 -11072 16564 -27636 -27636 0.38576 0.36622 -0.082843 15734 2023-02-14 15:56:19,171 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020358 Performance: 309.833 ns/day 0.077 hours/ns 35.860 steps/s 2023-02-14 15:56:19,858 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56800 5680 150.71 -11192 16518 -27709 -27709 0.38627 0.36618 -0.084471 15756 2023-02-14 15:56:21,884 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020311 Performance: 309.848 ns/day 0.077 hours/ns 35.862 steps/s 2023-02-14 15:56:22,228 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56900 5690 151.83 -11022 16641 -27662 -27662 0.38816 0.36589 -0.084843 15807 2023-02-14 15:56:24,531 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020287 Performance: 309.875 ns/day 0.077 hours/ns 35.865 steps/s 2023-02-14 15:56:25,165 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 5700 150.52 -11084 16497 -27582 -27582 0.3885 0.36688 -0.08309 15804 2023-02-14 15:56:27,200 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.020347 Performance: 309.899 ns/day 0.077 hours/ns 35.868 steps/s 2023-02-14 15:56:27,818 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57100 5710 148.39 -11410 16264 -27673 -27673 0.38756 0.36783 -0.083595 15837 2023-02-14 15:56:29,868 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020414 Performance: 309.922 ns/day 0.077 hours/ns 35.871 steps/s 2023-02-14 15:56:30,439 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57200 5720 150.8 -11170 16528 -27698 -27698 0.38821 0.37137 -0.082252 15863 2023-02-14 15:56:32,689 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020323 Performance: 309.916 ns/day 0.077 hours/ns 35.870 steps/s 2023-02-14 15:56:33,252 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57300 5730 149.17 -11357 16349 -27706 -27706 0.3889 0.3717 -0.083738 15881 2023-02-14 15:56:35,304 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020303 Performance: 309.949 ns/day 0.077 hours/ns 35.874 steps/s 2023-02-14 15:56:36,062 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57400 5740 151.15 -11347 16567 -27914 -27914 0.38936 0.37175 -0.0845 15904 2023-02-14 15:56:38,181 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.020350 Performance: 309.932 ns/day 0.077 hours/ns 35.872 steps/s 2023-02-14 15:56:38,794 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 5750 148.71 -11545 16299 -27844 -27844 0.39008 0.37151 -0.084595 15939 2023-02-14 15:56:40,806 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.020375 Performance: 309.963 ns/day 0.077 hours/ns 35.875 steps/s 2023-02-14 15:56:41,389 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57600 5760 150.48 -11163 16493 -27656 -27656 0.39141 0.37118 -0.084376 15966 2023-02-14 15:56:43,561 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020523 Performance: 309.969 ns/day 0.077 hours/ns 35.876 steps/s 2023-02-14 15:56:44,065 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57700 5770 150.48 -11466 16493 -27959 -27959 0.39309 0.372 -0.08489 15964 2023-02-14 15:56:46,211 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020294 Performance: 309.996 ns/day 0.077 hours/ns 35.879 steps/s 2023-02-14 15:56:46,900 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57800 5780 149.3 -11350 16363 -27714 -27714 0.39427 0.37175 -0.085338 15985 2023-02-14 15:56:48,920 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020452 Performance: 310.011 ns/day 0.077 hours/ns 35.881 steps/s 2023-02-14 15:56:49,711 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57900 5790 150.06 -11302 16447 -27749 -27749 0.39515 0.37204 -0.085643 16018 2023-02-14 15:56:51,732 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020370 Performance: 310.006 ns/day 0.077 hours/ns 35.880 steps/s 2023-02-14 15:56:52,373 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 5800 149.57 -11407 16393 -27799 -27799 0.39648 0.37309 -0.085376 16036 2023-02-14 15:56:54,536 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.020299 Performance: 310.003 ns/day 0.077 hours/ns 35.880 steps/s 2023-02-14 15:56:54,995 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 5810 149.66 -11306 16403 -27708 -27708 0.39675 0.37425 -0.0853 16057 2023-02-14 15:56:57,173 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020343 Performance: 310.032 ns/day 0.077 hours/ns 35.883 steps/s 2023-02-14 15:56:57,693 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58200 5820 151.41 -11201 16595 -27796 -27796 0.39617 0.37381 -0.084462 16115 2023-02-14 15:56:59,812 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.020393 Performance: 310.060 ns/day 0.077 hours/ns 35.887 steps/s 2023-02-14 15:57:00,312 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58300 5830 151.41 -11312 16595 -27906 -27906 0.39595 0.37505 -0.084071 16119 2023-02-14 15:57:02,476 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.020538 Performance: 310.083 ns/day 0.077 hours/ns 35.889 steps/s 2023-02-14 15:57:03,104 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58400 5840 151.04 -11307 16554 -27861 -27861 0.39426 0.37423 -0.084157 16177 2023-02-14 15:57:05,146 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.020444 Performance: 310.105 ns/day 0.077 hours/ns 35.892 steps/s 2023-02-14 15:57:05,773 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 5850 149.56 -11182 16392 -27574 -27574 0.39497 0.37427 -0.085243 16203 2023-02-14 15:57:07,792 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.020405 Performance: 310.132 ns/day 0.077 hours/ns 35.895 steps/s 2023-02-14 15:57:08,162 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58600 5860 147.75 -11716 16194 -27910 -27910 0.39645 0.3745 -0.085424 16217 2023-02-14 15:57:10,419 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020395 Performance: 310.162 ns/day 0.077 hours/ns 35.898 steps/s 2023-02-14 15:57:11,112 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58700 5870 154.69 -10995 16954 -27948 -27948 0.39484 0.37522 -0.085462 16224 2023-02-14 15:57:13,226 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020331 Performance: 310.158 ns/day 0.077 hours/ns 35.898 steps/s 2023-02-14 15:57:13,841 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58800 5880 148.21 -11343 16245 -27587 -27587 0.39549 0.37416 -0.085757 16276 2023-02-14 15:57:15,906 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020369 Performance: 310.178 ns/day 0.077 hours/ns 35.900 steps/s 2023-02-14 15:57:16,458 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58900 5890 152.07 -11086 16667 -27753 -27753 0.39667 0.37434 -0.086691 16301 2023-02-14 15:57:18,605 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020508 Performance: 310.194 ns/day 0.077 hours/ns 35.902 steps/s 2023-02-14 15:57:19,232 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 5900 150.86 -11264 16534 -27798 -27798 0.39812 0.37495 -0.087719 16344 2023-02-14 15:57:21,279 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020162 Performance: 310.215 ns/day 0.077 hours/ns 35.905 steps/s 2023-02-14 15:57:21,950 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59100 5910 148.64 -11517 16291 -27807 -27807 0.39997 0.37682 -0.088138 16361 2023-02-14 15:57:23,971 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.020485 Performance: 310.233 ns/day 0.077 hours/ns 35.907 steps/s 2023-02-14 15:57:24,373 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59200 5920 148.33 -11668 16257 -27926 -27926 0.40042 0.37785 -0.087186 16387 2023-02-14 15:57:26,675 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020361 Performance: 310.248 ns/day 0.077 hours/ns 35.908 steps/s 2023-02-14 15:57:27,359 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59300 5930 149.42 -11444 16376 -27820 -27820 0.40225 0.38034 -0.087348 16433 2023-02-14 15:57:29,372 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020421 Performance: 310.265 ns/day 0.077 hours/ns 35.910 steps/s 2023-02-14 15:57:29,758 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59400 5940 150.87 -11205 16536 -27741 -27741 0.4033 0.38105 -0.086538 16462 2023-02-14 15:57:32,049 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020389 Performance: 310.285 ns/day 0.077 hours/ns 35.913 steps/s 2023-02-14 15:57:32,580 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 5950 150.46 -11296 16491 -27787 -27787 0.40364 0.38263 -0.086329 16498 2023-02-14 15:57:34,774 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020298 Performance: 310.296 ns/day 0.077 hours/ns 35.914 steps/s 2023-02-14 15:57:35,368 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 5960 149.3 -11449 16363 -27812 -27812 0.40368 0.38307 -0.086252 16525 2023-02-14 15:57:37,388 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020334 Performance: 310.328 ns/day 0.077 hours/ns 35.918 steps/s 2023-02-14 15:57:37,897 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59700 5970 149.42 -11285 16376 -27662 -27662 0.40435 0.38398 -0.085919 16564 2023-02-14 15:57:40,072 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020422 Performance: 310.346 ns/day 0.077 hours/ns 35.920 steps/s 2023-02-14 15:57:40,893 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59800 5980 149.96 -11206 16436 -27642 -27642 0.40433 0.3844 -0.086252 16569 2023-02-14 15:57:43,019 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020418 Performance: 310.316 ns/day 0.077 hours/ns 35.916 steps/s 2023-02-14 15:57:43,787 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59900 5990 150.83 -11443 16531 -27974 -27974 0.40477 0.38546 -0.085633 16581 2023-02-14 15:57:45,826 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.020447 Performance: 310.312 ns/day 0.077 hours/ns 35.916 steps/s 2023-02-14 15:57:46,639 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 6000 149.93 -11433 16433 -27866 -27866 0.40368 0.38616 -0.085986 16627 2023-02-14 15:57:48,669 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020514 Performance: 310.301 ns/day 0.077 hours/ns 35.914 steps/s 2023-02-14 15:57:49,396 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60100 6010 149.56 -11317 16392 -27710 -27710 0.40543 0.38631 -0.086176 16668 2023-02-14 15:57:51,691 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.020433 Performance: 310.257 ns/day 0.077 hours/ns 35.909 steps/s 2023-02-14 15:57:52,435 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60200 6020 150.02 -11362 16442 -27804 -27804 0.40633 0.38669 -0.086538 16694 2023-02-14 15:57:54,483 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020547 Performance: 310.256 ns/day 0.077 hours/ns 35.909 steps/s 2023-02-14 15:57:55,368 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 6030 149.58 -11439 16394 -27833 -27833 0.40808 0.38696 -0.085719 16721 2023-02-14 15:57:57,407 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.020428 Performance: 310.230 ns/day 0.077 hours/ns 35.906 steps/s 2023-02-14 15:57:58,617 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60400 6040 149.98 -11292 16438 -27730 -27730 0.4081 0.38951 -0.086429 16738 2023-02-14 15:58:00,642 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020358 Performance: 310.147 ns/day 0.077 hours/ns 35.897 steps/s 2023-02-14 15:58:01,223 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 6050 150.63 -11334 16509 -27844 -27844 0.40894 0.39164 -0.085986 16775 2023-02-14 15:58:03,391 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020327 Performance: 310.154 ns/day 0.077 hours/ns 35.897 steps/s 2023-02-14 15:58:04,008 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60600 6060 151.59 -11014 16614 -27629 -27629 0.40939 0.39362 -0.085852 16811 2023-02-14 15:58:06,116 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020354 Performance: 310.165 ns/day 0.077 hours/ns 35.899 steps/s 2023-02-14 15:58:06,791 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60700 6070 148.66 -11383 16293 -27676 -27676 0.40943 0.39427 -0.0849 16808 2023-02-14 15:58:08,813 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020375 Performance: 310.181 ns/day 0.077 hours/ns 35.901 steps/s 2023-02-14 15:58:09,440 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60800 6080 149.7 -11470 16408 -27878 -27878 0.40917 0.39446 -0.085662 16854 2023-02-14 15:58:11,534 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020380 Performance: 310.193 ns/day 0.077 hours/ns 35.902 steps/s 2023-02-14 15:58:12,124 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60900 6090 151.09 -11225 16560 -27784 -27784 0.40949 0.39478 -0.085167 16885 2023-02-14 15:58:14,328 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.021873 Performance: 310.191 ns/day 0.077 hours/ns 35.902 steps/s 2023-02-14 15:58:14,930 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 6100 149.9 -11321 16429 -27751 -27751 0.4115 0.39553 -0.085452 16900 2023-02-14 15:58:17,012 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.020473 Performance: 310.210 ns/day 0.077 hours/ns 35.904 steps/s 2023-02-14 15:58:17,582 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61100 6110 149.57 -11442 16393 -27835 -27835 0.41149 0.39732 -0.085786 16926 2023-02-14 15:58:19,774 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.020372 Performance: 310.214 ns/day 0.077 hours/ns 35.904 steps/s 2023-02-14 15:58:20,546 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61200 6120 149.12 -11401 16344 -27745 -27745 0.41252 0.39846 -0.086976 16974 2023-02-14 15:58:22,575 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020601 Performance: 310.211 ns/day 0.077 hours/ns 35.904 steps/s 2023-02-14 15:58:23,359 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61300 6130 151.68 -10990 16624 -27614 -27614 0.41266 0.39884 -0.087357 17003 2023-02-14 15:58:25,403 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020491 Performance: 310.203 ns/day 0.077 hours/ns 35.903 steps/s 2023-02-14 15:58:26,097 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61400 6140 149.17 -11314 16349 -27663 -27663 0.4129 0.39847 -0.087738 17030 2023-02-14 15:58:28,233 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.020233 Performance: 310.195 ns/day 0.077 hours/ns 35.902 steps/s 2023-02-14 15:58:28,998 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 6150 147.89 -11498 16209 -27706 -27706 0.41288 0.40021 -0.087967 17069 2023-02-14 15:58:31,020 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.020379 Performance: 310.195 ns/day 0.077 hours/ns 35.902 steps/s 2023-02-14 15:58:31,681 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61600 6160 149.99 -11075 16439 -27515 -27515 0.41338 0.39991 -0.088615 17084 2023-02-14 15:58:33,778 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020528 Performance: 310.200 ns/day 0.077 hours/ns 35.903 steps/s 2023-02-14 15:58:34,139 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61700 6170 149.81 -11292 16419 -27712 -27712 0.4132 0.40152 -0.089376 17118 2023-02-14 15:58:36,460 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020295 Performance: 310.219 ns/day 0.077 hours/ns 35.905 steps/s 2023-02-14 15:58:37,132 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61800 6180 148.5 -11577 16276 -27852 -27852 0.41233 0.40073 -0.08991 17148 2023-02-14 15:58:39,172 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.020367 Performance: 310.232 ns/day 0.077 hours/ns 35.906 steps/s 2023-02-14 15:58:39,609 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61900 6190 150.08 -11146 16449 -27595 -27595 0.41294 0.40166 -0.089167 17162 2023-02-14 15:58:41,809 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020337 Performance: 310.258 ns/day 0.077 hours/ns 35.910 steps/s 2023-02-14 15:58:42,493 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 6200 152.12 -11154 16673 -27826 -27826 0.41273 0.40223 -0.087472 17170 2023-02-14 15:58:44,535 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.020490 Performance: 310.269 ns/day 0.077 hours/ns 35.911 steps/s 2023-02-14 15:58:45,119 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62100 6210 150.62 -11450 16508 -27958 -27958 0.41336 0.40376 -0.087748 17171 2023-02-14 15:58:47,227 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020471 Performance: 310.285 ns/day 0.077 hours/ns 35.913 steps/s 2023-02-14 15:58:47,788 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62200 6220 148.82 -11485 16311 -27796 -27796 0.41549 0.40631 -0.085414 17248 2023-02-14 15:58:49,921 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020265 Performance: 310.302 ns/day 0.077 hours/ns 35.915 steps/s 2023-02-14 15:58:50,439 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62300 6230 149.42 -11282 16377 -27658 -27658 0.41623 0.40814 -0.084462 17295 2023-02-14 15:58:52,551 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.020300 Performance: 310.329 ns/day 0.077 hours/ns 35.918 steps/s 2023-02-14 15:58:53,095 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62400 6240 151.51 -11055 16606 -27661 -27661 0.41663 0.40749 -0.083948 17339 2023-02-14 15:58:55,322 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.020491 Performance: 310.332 ns/day 0.077 hours/ns 35.918 steps/s 2023-02-14 15:58:55,919 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 6250 149.48 -11551 16384 -27934 -27934 0.4168 0.40856 -0.084195 17369 2023-02-14 15:58:57,999 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.020477 Performance: 310.351 ns/day 0.077 hours/ns 35.920 steps/s 2023-02-14 15:58:58,719 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62600 6260 149.41 -11305 16375 -27680 -27680 0.41922 0.40906 -0.086652 17378 2023-02-14 15:59:00,742 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.020362 Performance: 310.358 ns/day 0.077 hours/ns 35.921 steps/s 2023-02-14 15:59:01,214 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62700 6270 149.25 -11459 16358 -27818 -27818 0.42092 0.40953 -0.088324 17391 2023-02-14 15:59:03,492 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020341 Performance: 310.364 ns/day 0.077 hours/ns 35.922 steps/s 2023-02-14 15:59:04,160 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62800 6280 152.1 -11210 16670 -27880 -27880 0.42231 0.40911 -0.088119 17395 2023-02-14 15:59:06,197 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020437 Performance: 310.378 ns/day 0.077 hours/ns 35.923 steps/s 2023-02-14 15:59:06,731 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62900 6290 149.76 -11443 16414 -27857 -27857 0.42353 0.41029 -0.0885 17456 2023-02-14 15:59:08,914 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020300 Performance: 310.390 ns/day 0.077 hours/ns 35.925 steps/s 2023-02-14 15:59:09,390 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 6300 148.45 -11396 16270 -27666 -27666 0.4248 0.41103 -0.088529 17462 2023-02-14 15:59:11,523 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020401 Performance: 310.421 ns/day 0.077 hours/ns 35.928 steps/s 2023-02-14 15:59:12,159 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63100 6310 151.15 -11288 16566 -27853 -27853 0.42414 0.41084 -0.08951 17486 2023-02-14 15:59:14,184 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.021741 Performance: 310.442 ns/day 0.077 hours/ns 35.931 steps/s 2023-02-14 15:59:14,807 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63200 6320 151.03 -11206 16553 -27758 -27758 0.4263 0.41126 -0.090043 17514 2023-02-14 15:59:16,830 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.020371 Performance: 310.466 ns/day 0.077 hours/ns 35.934 steps/s 2023-02-14 15:59:17,478 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63300 6330 147.25 -11825 16139 -27963 -27963 0.42669 0.41185 -0.089224 17562 2023-02-14 15:59:19,502 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.020494 Performance: 310.486 ns/day 0.077 hours/ns 35.936 steps/s 2023-02-14 15:59:20,087 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63400 6340 151.02 -11156 16552 -27708 -27708 0.4272 0.4113 -0.090138 17584 2023-02-14 15:59:22,150 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020329 Performance: 310.510 ns/day 0.077 hours/ns 35.939 steps/s 2023-02-14 15:59:23,377 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 6350 147.51 -11818 16168 -27986 -27986 0.428 0.41195 -0.090824 17611 2023-02-14 15:59:25,595 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020500 Performance: 310.393 ns/day 0.077 hours/ns 35.925 steps/s 2023-02-14 15:59:26,215 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63600 6360 149.17 -11364 16350 -27713 -27713 0.42757 0.41173 -0.090815 17657 2023-02-14 15:59:28,245 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.020493 Performance: 310.417 ns/day 0.077 hours/ns 35.928 steps/s 2023-02-14 15:59:28,797 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63700 6370 148.64 -11527 16291 -27817 -27817 0.42875 0.41343 -0.091167 17692 2023-02-14 15:59:30,976 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020238 Performance: 310.426 ns/day 0.077 hours/ns 35.929 steps/s 2023-02-14 15:59:31,599 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63800 6380 149.04 -11491 16335 -27826 -27826 0.43077 0.4142 -0.090424 17726 2023-02-14 15:59:33,623 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.020439 Performance: 310.450 ns/day 0.077 hours/ns 35.932 steps/s 2023-02-14 15:59:34,274 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63900 6390 150.77 -11229 16524 -27753 -27753 0.43326 0.41587 -0.091186 17768 2023-02-14 15:59:36,312 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020481 Performance: 310.466 ns/day 0.077 hours/ns 35.934 steps/s 2023-02-14 15:59:36,768 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 6400 151.81 -11141 16638 -27779 -27779 0.43273 0.41656 -0.0917 17785 2023-02-14 15:59:39,243 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020309 Performance: 310.440 ns/day 0.077 hours/ns 35.931 steps/s 2023-02-14 15:59:39,679 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64100 6410 147.57 -11404 16174 -27578 -27578 0.43301 0.41621 -0.091967 17830 2023-02-14 15:59:41,867 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020473 Performance: 310.468 ns/day 0.077 hours/ns 35.934 steps/s 2023-02-14 15:59:42,549 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64200 6420 149.2 -11445 16353 -27798 -27798 0.43168 0.41685 -0.093339 17844 2023-02-14 15:59:44,635 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020584 Performance: 310.471 ns/day 0.077 hours/ns 35.934 steps/s 2023-02-14 15:59:45,171 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64300 6430 150.92 -11201 16541 -27741 -27741 0.43389 0.41769 -0.092805 17897 2023-02-14 15:59:47,366 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.020218 Performance: 310.480 ns/day 0.077 hours/ns 35.935 steps/s 2023-02-14 15:59:47,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64400 6440 151.1 -11405 16561 -27966 -27966 0.43431 0.41876 -0.091624 17897 2023-02-14 15:59:50,181 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020329 Performance: 310.474 ns/day 0.077 hours/ns 35.934 steps/s 2023-02-14 15:59:50,838 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 6450 149.57 -11532 16393 -27925 -27925 0.43351 0.41919 -0.090443 17936 2023-02-14 15:59:52,863 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.020160 Performance: 310.491 ns/day 0.077 hours/ns 35.937 steps/s 2023-02-14 15:59:53,471 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64600 6460 150.97 -11325 16547 -27872 -27872 0.43261 0.4204 -0.090043 17959 2023-02-14 15:59:55,775 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020368 Performance: 310.469 ns/day 0.077 hours/ns 35.934 steps/s 2023-02-14 15:59:57,217 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64700 6470 150.1 -11477 16451 -27928 -27928 0.43336 0.42062 -0.090786 17952 2023-02-14 15:59:59,633 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020298 Performance: 310.284 ns/day 0.077 hours/ns 35.913 steps/s 2023-02-14 16:00:01,139 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64800 6480 148.77 -11671 16305 -27976 -27976 0.43416 0.42109 -0.089881 18018 2023-02-14 16:00:03,232 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020400 Performance: 310.144 ns/day 0.077 hours/ns 35.896 steps/s 2023-02-14 16:00:03,911 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64900 6490 151.33 -11242 16586 -27828 -27828 0.43541 0.42185 -0.090253 18024 2023-02-14 16:00:06,167 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020351 Performance: 310.119 ns/day 0.077 hours/ns 35.893 steps/s 2023-02-14 16:00:06,816 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 6500 148.84 -11527 16313 -27840 -27840 0.43507 0.4233 -0.089272 18036 2023-02-14 16:00:08,830 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.020316 Performance: 310.140 ns/day 0.077 hours/ns 35.896 steps/s 2023-02-14 16:00:09,398 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65100 6510 149.17 -11462 16349 -27811 -27811 0.43435 0.42465 -0.088005 18060 2023-02-14 16:00:11,575 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020405 Performance: 310.147 ns/day 0.077 hours/ns 35.897 steps/s 2023-02-14 16:00:12,101 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 6520 151.75 -11211 16632 -27843 -27843 0.43458 0.42599 -0.0889 18097 2023-02-14 16:00:14,239 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.022041 Performance: 310.168 ns/day 0.077 hours/ns 35.899 steps/s 2023-02-14 16:00:14,628 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65300 6530 151.11 -11032 16561 -27594 -27594 0.43435 0.42566 -0.089796 18139 2023-02-14 16:00:16,881 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.020395 Performance: 310.192 ns/day 0.077 hours/ns 35.902 steps/s 2023-02-14 16:00:17,495 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 6540 151.67 -11171 16623 -27794 -27794 0.43522 0.42562 -0.090024 18159 2023-02-14 16:00:19,522 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.020317 Performance: 310.216 ns/day 0.077 hours/ns 35.905 steps/s 2023-02-14 16:00:20,109 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 6550 149.46 -11423 16381 -27804 -27804 0.43631 0.42555 -0.090748 18207 2023-02-14 16:00:22,150 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020334 Performance: 310.243 ns/day 0.077 hours/ns 35.908 steps/s 2023-02-14 16:00:22,606 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65600 6560 147.67 -11725 16184 -27909 -27909 0.43583 0.42543 -0.0909 18218 2023-02-14 16:00:24,857 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020315 Performance: 310.256 ns/day 0.077 hours/ns 35.909 steps/s 2023-02-14 16:00:25,251 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65700 6570 150.66 -11139 16513 -27651 -27651 0.43575 0.42534 -0.089757 18249 2023-02-14 16:00:27,515 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020464 Performance: 310.278 ns/day 0.077 hours/ns 35.912 steps/s 2023-02-14 16:00:30,355 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65800 6580 154.19 -10893 16899 -27793 -27793 0.43599 0.42642 -0.090272 18264 2023-02-14 16:00:32,455 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020473 Performance: 309.914 ns/day 0.077 hours/ns 35.870 steps/s 2023-02-14 16:00:32,984 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65900 6590 152.95 -11082 16763 -27846 -27846 0.43595 0.42737 -0.091434 18295 2023-02-14 16:00:35,136 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020417 Performance: 309.932 ns/day 0.077 hours/ns 35.872 steps/s 2023-02-14 16:00:35,570 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 6600 151.06 -11319 16557 -27876 -27876 0.43706 0.429 -0.091177 18332 2023-02-14 16:00:37,841 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020536 Performance: 309.946 ns/day 0.077 hours/ns 35.873 steps/s 2023-02-14 16:00:38,423 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66100 6610 150.21 -11414 16463 -27878 -27878 0.43629 0.42818 -0.090672 18378 2023-02-14 16:00:40,506 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.020469 Performance: 309.966 ns/day 0.077 hours/ns 35.876 steps/s 2023-02-14 16:00:40,864 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66200 6620 149.24 -11466 16357 -27824 -27824 0.43777 0.42745 -0.090434 18397 2023-02-14 16:00:43,133 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020643 Performance: 309.993 ns/day 0.077 hours/ns 35.879 steps/s 2023-02-14 16:00:43,707 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66300 6630 149.59 -11361 16396 -27756 -27756 0.43915 0.42776 -0.091358 18424 2023-02-14 16:00:45,840 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.020443 Performance: 310.007 ns/day 0.077 hours/ns 35.880 steps/s 2023-02-14 16:00:46,222 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66400 6640 149.56 -11496 16392 -27888 -27888 0.44079 0.42835 -0.091358 18445 2023-02-14 16:00:48,505 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020382 Performance: 310.027 ns/day 0.077 hours/ns 35.883 steps/s 2023-02-14 16:00:49,214 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 6650 150.2 -11223 16462 -27685 -27685 0.44159 0.42818 -0.091853 18471 2023-02-14 16:00:51,232 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020332 Performance: 310.037 ns/day 0.077 hours/ns 35.884 steps/s 2023-02-14 16:00:51,714 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66600 6660 151.2 -11282 16572 -27854 -27854 0.44218 0.42917 -0.090815 18502 2023-02-14 16:00:53,872 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.020357 Performance: 310.062 ns/day 0.077 hours/ns 35.887 steps/s 2023-02-14 16:00:54,570 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66700 6670 150.41 -11394 16485 -27879 -27879 0.443 0.4295 -0.088805 18529 2023-02-14 16:00:56,615 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020479 Performance: 310.069 ns/day 0.077 hours/ns 35.888 steps/s 2023-02-14 16:00:57,157 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66800 6680 150.09 -11329 16451 -27780 -27780 0.44448 0.43041 -0.090043 18559 2023-02-14 16:00:59,237 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.020363 Performance: 310.096 ns/day 0.077 hours/ns 35.891 steps/s 2023-02-14 16:00:59,853 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66900 6690 152.3 -11010 16693 -27702 -27702 0.44461 0.43191 -0.089338 18606 2023-02-14 16:01:01,879 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020438 Performance: 310.120 ns/day 0.077 hours/ns 35.894 steps/s 2023-02-14 16:01:02,517 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 6700 150.85 -11245 16534 -27778 -27778 0.44601 0.43294 -0.089338 18622 2023-02-14 16:01:04,561 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020364 Performance: 310.137 ns/day 0.077 hours/ns 35.896 steps/s 2023-02-14 16:01:05,088 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67100 6710 147.72 -11597 16191 -27787 -27787 0.44629 0.43416 -0.089186 18653 2023-02-14 16:01:07,208 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.020165 Performance: 310.160 ns/day 0.077 hours/ns 35.898 steps/s 2023-02-14 16:01:07,845 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67200 6720 149.46 -11501 16381 -27882 -27882 0.44738 0.43471 -0.089129 18682 2023-02-14 16:01:09,876 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.020267 Performance: 310.180 ns/day 0.077 hours/ns 35.900 steps/s 2023-02-14 16:01:10,362 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67300 6730 150.24 -10955 16466 -27421 -27421 0.44715 0.4358 -0.088653 18723 2023-02-14 16:01:12,542 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.020376 Performance: 310.200 ns/day 0.077 hours/ns 35.903 steps/s 2023-02-14 16:01:13,100 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67400 6740 149.63 -11273 16400 -27673 -27673 0.44735 0.43496 -0.088872 18752 2023-02-14 16:01:15,311 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.020376 Performance: 310.202 ns/day 0.077 hours/ns 35.903 steps/s 2023-02-14 16:01:15,912 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 6750 149.12 -11277 16343 -27620 -27620 0.44896 0.43566 -0.089148 18790 2023-02-14 16:01:17,954 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020362 Performance: 310.226 ns/day 0.077 hours/ns 35.906 steps/s 2023-02-14 16:01:18,476 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 6760 151.49 -11170 16603 -27773 -27773 0.4489 0.43682 -0.0897 18842 2023-02-14 16:01:20,636 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020530 Performance: 310.243 ns/day 0.077 hours/ns 35.908 steps/s 2023-02-14 16:01:21,243 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67700 6770 151.35 -11258 16588 -27846 -27846 0.44963 0.43909 -0.089262 18850 2023-02-14 16:01:23,267 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020435 Performance: 310.268 ns/day 0.077 hours/ns 35.911 steps/s 2023-02-14 16:01:23,646 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 6780 149.9 -11220 16429 -27649 -27649 0.4484 0.43902 -0.090729 18905 2023-02-14 16:01:25,932 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020328 Performance: 310.288 ns/day 0.077 hours/ns 35.913 steps/s 2023-02-14 16:01:26,617 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67900 6790 149.36 -11309 16370 -27679 -27679 0.45012 0.43995 -0.090938 18951 2023-02-14 16:01:28,657 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.020322 Performance: 310.297 ns/day 0.077 hours/ns 35.914 steps/s 2023-02-14 16:01:29,349 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 6800 150.76 -11203 16523 -27726 -27726 0.45161 0.44185 -0.090405 18985 2023-02-14 16:01:31,374 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020442 Performance: 310.308 ns/day 0.077 hours/ns 35.915 steps/s 2023-02-14 16:01:31,878 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68100 6810 150.61 -11273 16507 -27780 -27780 0.45191 0.44281 -0.090405 18996 2023-02-14 16:01:34,062 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.020295 Performance: 310.324 ns/day 0.077 hours/ns 35.917 steps/s 2023-02-14 16:01:34,613 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68200 6820 149.8 -11222 16419 -27640 -27640 0.45271 0.44322 -0.091586 19050 2023-02-14 16:01:36,761 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.020361 Performance: 310.338 ns/day 0.077 hours/ns 35.919 steps/s 2023-02-14 16:01:37,496 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68300 6830 149.2 -11413 16352 -27766 -27766 0.45206 0.44361 -0.091615 19025 2023-02-14 16:01:39,538 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.020227 Performance: 310.339 ns/day 0.077 hours/ns 35.919 steps/s 2023-02-14 16:01:40,199 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68400 6840 150.09 -11501 16450 -27951 -27951 0.45357 0.445 -0.092977 19074 2023-02-14 16:01:42,236 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.020763 Performance: 310.353 ns/day 0.077 hours/ns 35.921 steps/s 2023-02-14 16:01:42,938 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 6850 145.22 -11845 15917 -27762 -27762 0.4543 0.44403 -0.091967 19104 2023-02-14 16:01:44,982 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020420 Performance: 310.359 ns/day 0.077 hours/ns 35.921 steps/s 2023-02-14 16:01:46,218 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68600 6860 150.27 -11256 16470 -27727 -27727 0.45502 0.44441 -0.093262 19158 2023-02-14 16:01:48,345 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020514 Performance: 310.265 ns/day 0.077 hours/ns 35.910 steps/s 2023-02-14 16:01:50,905 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68700 6870 150.53 -11329 16498 -27827 -27827 0.45519 0.44559 -0.094482 19156 2023-02-14 16:01:53,089 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.020440 Performance: 309.949 ns/day 0.077 hours/ns 35.874 steps/s 2023-02-14 16:01:53,706 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68800 6880 149.56 -11344 16392 -27736 -27736 0.45576 0.44604 -0.094177 19190 2023-02-14 16:01:55,760 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.020430 Performance: 309.967 ns/day 0.077 hours/ns 35.876 steps/s 2023-02-14 16:01:56,411 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 6890 150.1 -11435 16451 -27886 -27886 0.45591 0.44702 -0.093491 19200 2023-02-14 16:01:58,456 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020228 Performance: 309.982 ns/day 0.077 hours/ns 35.878 steps/s 2023-02-14 16:01:59,136 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 6900 151.67 -11265 16623 -27888 -27888 0.45667 0.4473 -0.093262 19242 2023-02-14 16:02:01,161 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020403 Performance: 309.995 ns/day 0.077 hours/ns 35.879 steps/s 2023-02-14 16:02:01,543 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 6910 147.46 -11681 16162 -27843 -27843 0.45645 0.44831 -0.094024 19285 2023-02-14 16:02:03,807 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.020328 Performance: 310.018 ns/day 0.077 hours/ns 35.882 steps/s 2023-02-14 16:02:04,372 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69200 6920 151.2 -11270 16571 -27842 -27842 0.45665 0.449 -0.094901 19322 2023-02-14 16:02:06,479 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020235 Performance: 310.036 ns/day 0.077 hours/ns 35.884 steps/s 2023-02-14 16:02:07,144 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69300 6930 148.39 -11618 16264 -27882 -27882 0.45675 0.44978 -0.096234 19350 2023-02-14 16:02:09,177 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.020363 Performance: 310.051 ns/day 0.077 hours/ns 35.885 steps/s 2023-02-14 16:02:09,846 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69400 6940 148.59 -11494 16286 -27780 -27780 0.45755 0.4508 -0.09652 19361 2023-02-14 16:02:11,875 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020365 Performance: 310.065 ns/day 0.077 hours/ns 35.887 steps/s 2023-02-14 16:02:12,520 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 6950 150.46 -11434 16490 -27924 -27924 0.45858 0.45096 -0.098253 19394 2023-02-14 16:02:14,559 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.020475 Performance: 310.081 ns/day 0.077 hours/ns 35.889 steps/s 2023-02-14 16:02:16,138 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69600 6960 148.24 -11528 16248 -27775 -27775 0.46048 0.45138 -0.097863 19432 2023-02-14 16:02:18,590 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.020418 Performance: 309.883 ns/day 0.077 hours/ns 35.866 steps/s 2023-02-14 16:02:19,054 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69700 6970 148.49 -11581 16275 -27856 -27856 0.46162 0.45103 -0.098044 19444 2023-02-14 16:02:21,341 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020402 Performance: 309.889 ns/day 0.077 hours/ns 35.867 steps/s 2023-02-14 16:02:21,869 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69800 6980 150.86 -11301 16534 -27835 -27835 0.46315 0.4519 -0.097796 19454 2023-02-14 16:02:24,006 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.020450 Performance: 309.908 ns/day 0.077 hours/ns 35.869 steps/s 2023-02-14 16:02:24,661 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69900 6990 149.96 -11369 16436 -27805 -27805 0.46433 0.45239 -0.098901 19504 2023-02-14 16:02:26,695 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020260 Performance: 309.924 ns/day 0.077 hours/ns 35.871 steps/s 2023-02-14 16:02:27,170 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 7000 150.17 -11491 16459 -27950 -27950 0.46505 0.45425 -0.099358 19497 2023-02-14 16:02:29,352 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020342 Performance: 309.945 ns/day 0.077 hours/ns 35.873 steps/s 2023-02-14 16:02:29,884 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 7010 150.84 -11030 16533 -27563 -27563 0.4664 0.45472 -0.099853 19532 2023-02-14 16:02:32,058 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020453 Performance: 309.957 ns/day 0.077 hours/ns 35.875 steps/s 2023-02-14 16:02:32,490 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70200 7020 148.89 -11423 16319 -27742 -27742 0.46612 0.45519 -0.099777 19562 2023-02-14 16:02:34,714 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.020319 Performance: 309.978 ns/day 0.077 hours/ns 35.877 steps/s 2023-02-14 16:02:35,150 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70300 7030 151.16 -11061 16568 -27629 -27629 0.46627 0.45572 -0.10181 19583 2023-02-14 16:02:37,412 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020391 Performance: 309.992 ns/day 0.077 hours/ns 35.879 steps/s 2023-02-14 16:02:38,144 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70400 7040 150.32 -11151 16475 -27626 -27626 0.46791 0.4561 -0.10195 19610 2023-02-14 16:02:40,166 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020393 Performance: 309.998 ns/day 0.077 hours/ns 35.879 steps/s 2023-02-14 16:02:40,582 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 7050 149.5 -11270 16386 -27656 -27656 0.46879 0.45622 -0.1024 19643 2023-02-14 16:02:42,869 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020475 Performance: 310.011 ns/day 0.077 hours/ns 35.881 steps/s 2023-02-14 16:02:43,567 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 7060 148.31 -11506 16255 -27761 -27761 0.46936 0.45784 -0.10198 19668 2023-02-14 16:02:45,624 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020578 Performance: 310.016 ns/day 0.077 hours/ns 35.881 steps/s 2023-02-14 16:02:46,043 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70700 7070 149.23 -11306 16356 -27662 -27662 0.47043 0.45865 -0.10218 19713 2023-02-14 16:02:48,326 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.020418 Performance: 310.029 ns/day 0.077 hours/ns 35.883 steps/s 2023-02-14 16:02:48,800 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70800 7080 151.04 -11240 16555 -27795 -27795 0.4729 0.45976 -0.10195 19732 2023-02-14 16:02:51,039 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020413 Performance: 310.041 ns/day 0.077 hours/ns 35.884 steps/s 2023-02-14 16:02:51,652 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70900 7090 148.1 -11480 16232 -27712 -27712 0.4725 0.45797 -0.10222 19778 2023-02-14 16:02:53,960 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.020434 Performance: 310.020 ns/day 0.077 hours/ns 35.882 steps/s 2023-02-14 16:02:54,813 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 7100 151.74 -11078 16631 -27709 -27709 0.47349 0.45793 -0.1026 19800 2023-02-14 16:02:56,843 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.020349 Performance: 310.005 ns/day 0.077 hours/ns 35.880 steps/s 2023-02-14 16:02:57,227 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71100 7110 149.72 -11535 16410 -27945 -27945 0.47603 0.45759 -0.10271 19813 2023-02-14 16:02:59,474 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020237 Performance: 310.029 ns/day 0.077 hours/ns 35.883 steps/s 2023-02-14 16:03:00,269 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71200 7120 149.43 -11518 16378 -27896 -27896 0.47532 0.45778 -0.10164 19865 2023-02-14 16:03:02,329 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020445 Performance: 310.019 ns/day 0.077 hours/ns 35.882 steps/s 2023-02-14 16:03:02,996 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71300 7130 150.2 -11242 16462 -27705 -27705 0.4751 0.46029 -0.10294 19877 2023-02-14 16:03:05,053 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020378 Performance: 310.028 ns/day 0.077 hours/ns 35.883 steps/s 2023-02-14 16:03:05,607 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71400 7140 150.13 -11177 16455 -27632 -27632 0.47366 0.46113 -0.10422 19913 2023-02-14 16:03:07,767 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020324 Performance: 310.040 ns/day 0.077 hours/ns 35.884 steps/s 2023-02-14 16:03:08,227 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 7150 149.76 -11347 16414 -27762 -27762 0.47454 0.46248 -0.10462 19943 2023-02-14 16:03:10,409 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020271 Performance: 310.062 ns/day 0.077 hours/ns 35.887 steps/s 2023-02-14 16:03:10,867 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71600 7160 151.25 -11216 16578 -27794 -27794 0.47488 0.46294 -0.10347 19972 2023-02-14 16:03:13,067 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020307 Performance: 310.082 ns/day 0.077 hours/ns 35.889 steps/s 2023-02-14 16:03:13,463 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71700 7170 149.71 -11230 16408 -27638 -27638 0.4753 0.46397 -0.10307 20026 2023-02-14 16:03:15,750 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020251 Performance: 310.098 ns/day 0.077 hours/ns 35.891 steps/s 2023-02-14 16:03:16,160 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71800 7180 150.03 -11418 16444 -27861 -27861 0.47645 0.46384 -0.1026 20038 2023-02-14 16:03:18,373 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020305 Performance: 310.123 ns/day 0.077 hours/ns 35.894 steps/s 2023-02-14 16:03:19,013 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71900 7190 150.89 -11138 16538 -27676 -27676 0.4766 0.46559 -0.10113 20064 2023-02-14 16:03:21,032 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.020247 Performance: 310.143 ns/day 0.077 hours/ns 35.896 steps/s 2023-02-14 16:03:21,498 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 7200 151.68 -11018 16624 -27642 -27642 0.47605 0.46687 -0.099768 20095 2023-02-14 16:03:23,668 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.020245 Performance: 310.166 ns/day 0.077 hours/ns 35.899 steps/s 2023-02-14 16:03:24,374 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72100 7210 151.32 -11062 16585 -27647 -27647 0.47778 0.46669 -0.099777 20111 2023-02-14 16:03:26,398 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.020341 Performance: 310.175 ns/day 0.077 hours/ns 35.900 steps/s 2023-02-14 16:03:26,883 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72200 7220 150.91 -11032 16540 -27571 -27571 0.47645 0.46845 -0.09972 20165 2023-02-14 16:03:29,014 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020490 Performance: 310.201 ns/day 0.077 hours/ns 35.903 steps/s 2023-02-14 16:03:29,469 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72300 7230 150.57 -11048 16502 -27550 -27550 0.47698 0.47058 -0.099329 20166 2023-02-14 16:03:31,654 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020291 Performance: 310.223 ns/day 0.077 hours/ns 35.905 steps/s 2023-02-14 16:03:32,306 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72400 7240 149.28 -11455 16361 -27816 -27816 0.47787 0.47073 -0.099587 20216 2023-02-14 16:03:34,354 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020909 Performance: 310.236 ns/day 0.077 hours/ns 35.907 steps/s 2023-02-14 16:03:34,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 7250 150.59 -11194 16505 -27700 -27700 0.47934 0.47131 -0.099358 20229 2023-02-14 16:03:37,009 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.020374 Performance: 310.256 ns/day 0.077 hours/ns 35.909 steps/s 2023-02-14 16:03:37,472 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72600 7260 150.82 -11137 16530 -27667 -27667 0.48005 0.4714 -0.1004 20243 2023-02-14 16:03:39,681 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020331 Performance: 310.273 ns/day 0.077 hours/ns 35.911 steps/s 2023-02-14 16:03:40,039 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72700 7270 151.17 -11186 16568 -27754 -27754 0.47997 0.47273 -0.10115 20245 2023-02-14 16:03:42,337 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020296 Performance: 310.293 ns/day 0.077 hours/ns 35.914 steps/s 2023-02-14 16:03:42,916 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72800 7280 153.5 -10928 16824 -27752 -27752 0.48153 0.47346 -0.10088 20283 2023-02-14 16:03:45,006 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020475 Performance: 310.311 ns/day 0.077 hours/ns 35.916 steps/s 2023-02-14 16:03:45,577 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72900 7290 149.17 -11483 16350 -27832 -27832 0.48186 0.47555 -0.1021 20328 2023-02-14 16:03:47,737 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020331 Performance: 310.319 ns/day 0.077 hours/ns 35.917 steps/s 2023-02-14 16:03:48,312 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 7300 149.01 -11426 16331 -27757 -27757 0.48154 0.47584 -0.10282 20352 2023-02-14 16:03:50,390 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.020497 Performance: 310.339 ns/day 0.077 hours/ns 35.919 steps/s 2023-02-14 16:03:50,894 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73100 7310 149.22 -11371 16354 -27725 -27725 0.48168 0.47578 -0.10279 20380 2023-02-14 16:03:53,079 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020171 Performance: 310.353 ns/day 0.077 hours/ns 35.921 steps/s 2023-02-14 16:03:53,700 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73200 7320 148.24 -11316 16248 -27564 -27564 0.48335 0.47748 -0.10282 20412 2023-02-14 16:03:55,734 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020324 Performance: 310.373 ns/day 0.077 hours/ns 35.923 steps/s 2023-02-14 16:03:56,089 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73300 7330 150.28 -11270 16471 -27740 -27740 0.48183 0.47854 -0.10302 20433 2023-02-14 16:03:58,339 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.020336 Performance: 310.400 ns/day 0.077 hours/ns 35.926 steps/s 2023-02-14 16:03:58,929 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73400 7340 150.73 -11300 16520 -27820 -27820 0.48309 0.4777 -0.10237 20461 2023-02-14 16:04:00,987 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020257 Performance: 310.421 ns/day 0.077 hours/ns 35.928 steps/s 2023-02-14 16:04:01,620 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 7350 150.6 -11305 16506 -27811 -27811 0.48358 0.47751 -0.10166 20508 2023-02-14 16:04:03,644 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020332 Performance: 310.440 ns/day 0.077 hours/ns 35.931 steps/s 2023-02-14 16:04:04,271 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73600 7360 151.01 -11169 16551 -27720 -27720 0.48361 0.4785 -0.10168 20531 2023-02-14 16:04:06,300 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.020437 Performance: 310.459 ns/day 0.077 hours/ns 35.933 steps/s 2023-02-14 16:04:06,755 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73700 7370 149.52 -11562 16387 -27950 -27950 0.48544 0.47889 -0.10164 20546 2023-02-14 16:04:08,939 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.021612 Performance: 310.481 ns/day 0.077 hours/ns 35.935 steps/s 2023-02-14 16:04:09,472 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73800 7380 149.47 -11415 16382 -27797 -27797 0.48662 0.47984 -0.10073 20570 2023-02-14 16:04:11,536 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.020488 Performance: 310.509 ns/day 0.077 hours/ns 35.939 steps/s 2023-02-14 16:04:12,151 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73900 7390 149.19 -11345 16352 -27697 -27697 0.48748 0.47969 -0.10136 20590 2023-02-14 16:04:14,279 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.021660 Performance: 310.515 ns/day 0.077 hours/ns 35.939 steps/s 2023-02-14 16:04:14,672 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 7400 151.64 -11176 16620 -27796 -27796 0.49012 0.48131 -0.10096 20609 2023-02-14 16:04:16,943 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020317 Performance: 310.533 ns/day 0.077 hours/ns 35.941 steps/s 2023-02-14 16:04:17,574 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74100 7410 151.44 -11211 16598 -27809 -27809 0.48944 0.48176 -0.10242 20642 2023-02-14 16:04:19,601 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020307 Performance: 310.551 ns/day 0.077 hours/ns 35.943 steps/s 2023-02-14 16:04:19,949 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74200 7420 150.1 -11513 16451 -27964 -27964 0.48921 0.48192 -0.10185 20674 2023-02-14 16:04:22,247 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.020408 Performance: 310.572 ns/day 0.077 hours/ns 35.946 steps/s 2023-02-14 16:04:22,852 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74300 7430 150.65 -11416 16511 -27927 -27927 0.49024 0.48227 -0.10193 20709 2023-02-14 16:04:24,906 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.020388 Performance: 310.590 ns/day 0.077 hours/ns 35.948 steps/s 2023-02-14 16:04:25,649 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74400 7440 150.78 -11404 16526 -27929 -27929 0.49123 0.48262 -0.1021 20717 2023-02-14 16:04:27,687 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020339 Performance: 310.591 ns/day 0.077 hours/ns 35.948 steps/s 2023-02-14 16:04:28,170 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 7450 151.67 -11033 16624 -27657 -27657 0.49108 0.48399 -0.10123 20747 2023-02-14 16:04:30,336 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020383 Performance: 310.610 ns/day 0.077 hours/ns 35.950 steps/s 2023-02-14 16:04:31,119 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74600 7460 151.95 -11029 16654 -27683 -27683 0.49182 0.4838 -0.10216 20789 2023-02-14 16:04:33,182 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020328 Performance: 310.601 ns/day 0.077 hours/ns 35.949 steps/s 2023-02-14 16:04:33,779 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74700 7470 151.34 -11060 16588 -27648 -27648 0.49204 0.48353 -0.10237 20792 2023-02-14 16:04:35,830 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.020237 Performance: 310.621 ns/day 0.077 hours/ns 35.951 steps/s 2023-02-14 16:04:36,488 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74800 7480 150.64 -11200 16511 -27711 -27711 0.49306 0.48315 -0.10361 20828 2023-02-14 16:04:38,514 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.020470 Performance: 310.635 ns/day 0.077 hours/ns 35.953 steps/s 2023-02-14 16:04:39,538 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74900 7490 150.77 -11112 16525 -27637 -27637 0.49405 0.48429 -0.10413 20852 2023-02-14 16:04:41,946 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020370 Performance: 310.539 ns/day 0.077 hours/ns 35.942 steps/s 2023-02-14 16:04:42,526 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 7500 148.78 -11524 16306 -27830 -27830 0.49382 0.4849 -0.10381 20864 2023-02-14 16:04:44,625 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020446 Performance: 310.554 ns/day 0.077 hours/ns 35.944 steps/s 2023-02-14 16:04:44,994 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75100 7510 150.35 -11163 16479 -27642 -27642 0.49383 0.48387 -0.10343 20909 2023-02-14 16:04:47,269 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020420 Performance: 310.574 ns/day 0.077 hours/ns 35.946 steps/s 2023-02-14 16:04:48,032 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75200 7520 147.83 -11702 16202 -27904 -27904 0.49477 0.48483 -0.10307 20912 2023-02-14 16:04:50,051 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.020409 Performance: 310.574 ns/day 0.077 hours/ns 35.946 steps/s 2023-02-14 16:04:51,049 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75300 7530 149.09 -11472 16340 -27812 -27812 0.49698 0.48664 -0.10201 20934 2023-02-14 16:04:53,182 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.020249 Performance: 310.523 ns/day 0.077 hours/ns 35.940 steps/s 2023-02-14 16:04:53,854 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75400 7540 150.58 -11245 16504 -27749 -27749 0.49906 0.48757 -0.10243 20958 2023-02-14 16:04:56,921 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.020280 Performance: 310.381 ns/day 0.077 hours/ns 35.924 steps/s 2023-02-14 16:04:57,882 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 7550 151.91 -11072 16650 -27721 -27721 0.49981 0.48692 -0.10328 20986 2023-02-14 16:05:00,010 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.020372 Performance: 310.336 ns/day 0.077 hours/ns 35.919 steps/s 2023-02-14 16:05:00,628 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75600 7560 149.85 -11312 16424 -27735 -27735 0.50169 0.48896 -0.10408 21041 2023-02-14 16:05:02,848 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.020296 Performance: 310.328 ns/day 0.077 hours/ns 35.918 steps/s 2023-02-14 16:05:03,512 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75700 7570 150.18 -11166 16460 -27625 -27625 0.50268 0.48942 -0.10572 21061 2023-02-14 16:05:05,552 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020301 Performance: 310.340 ns/day 0.077 hours/ns 35.919 steps/s 2023-02-14 16:05:06,046 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75800 7580 149.02 -11352 16333 -27685 -27685 0.50376 0.48898 -0.10656 21083 2023-02-14 16:05:08,199 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020445 Performance: 310.360 ns/day 0.077 hours/ns 35.921 steps/s 2023-02-14 16:05:08,687 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75900 7590 150.76 -11078 16523 -27601 -27601 0.50465 0.48921 -0.10652 21138 2023-02-14 16:05:10,852 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.020140 Performance: 310.379 ns/day 0.077 hours/ns 35.924 steps/s 2023-02-14 16:05:11,521 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 7600 152.41 -11106 16704 -27810 -27810 0.50616 0.49104 -0.10566 21133 2023-02-14 16:05:13,546 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020440 Performance: 310.393 ns/day 0.077 hours/ns 35.925 steps/s 2023-02-14 16:05:14,168 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76100 7610 150.72 -11236 16519 -27754 -27754 0.50723 0.49095 -0.10431 21151 2023-02-14 16:05:16,214 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.020239 Performance: 310.409 ns/day 0.077 hours/ns 35.927 steps/s 2023-02-14 16:05:16,862 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76200 7620 148.53 -11385 16279 -27664 -27664 0.50818 0.4914 -0.10513 21186 2023-02-14 16:05:18,876 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020423 Performance: 310.427 ns/day 0.077 hours/ns 35.929 steps/s 2023-02-14 16:05:19,275 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76300 7630 148.28 -11529 16252 -27781 -27781 0.50814 0.49309 -0.10549 21200 2023-02-14 16:05:21,553 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.020241 Performance: 310.443 ns/day 0.077 hours/ns 35.931 steps/s 2023-02-14 16:05:22,164 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76400 7640 149.84 -11405 16423 -27828 -27828 0.50764 0.49258 -0.10782 21230 2023-02-14 16:05:24,222 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.021664 Performance: 310.459 ns/day 0.077 hours/ns 35.933 steps/s 2023-02-14 16:05:24,730 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 7650 150.25 -11340 16468 -27808 -27808 0.50801 0.49473 -0.10843 21264 2023-02-14 16:05:27,029 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020566 Performance: 310.456 ns/day 0.077 hours/ns 35.932 steps/s 2023-02-14 16:05:27,529 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76600 7660 148.34 -11610 16258 -27868 -27868 0.50907 0.49685 -0.10923 21265 2023-02-14 16:05:29,692 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.020578 Performance: 310.473 ns/day 0.077 hours/ns 35.934 steps/s 2023-02-14 16:05:30,343 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76700 7670 149.12 -11332 16344 -27676 -27676 0.51043 0.4974 -0.1074 21351 2023-02-14 16:05:32,362 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020388 Performance: 310.490 ns/day 0.077 hours/ns 35.936 steps/s 2023-02-14 16:05:33,012 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76800 7680 150.31 -11189 16474 -27663 -27663 0.51119 0.49702 -0.10742 21367 2023-02-14 16:05:35,054 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020436 Performance: 310.503 ns/day 0.077 hours/ns 35.938 steps/s 2023-02-14 16:05:35,647 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76900 7690 152.13 -11252 16674 -27926 -27926 0.51121 0.49671 -0.10737 21394 2023-02-14 16:05:37,681 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.020226 Performance: 310.525 ns/day 0.077 hours/ns 35.940 steps/s 2023-02-14 16:05:38,036 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 7700 149.72 -11411 16409 -27820 -27820 0.51222 0.49759 -0.10631 21425 2023-02-14 16:05:40,300 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020356 Performance: 310.549 ns/day 0.077 hours/ns 35.943 steps/s 2023-02-14 16:05:40,899 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77100 7710 149.85 -11218 16423 -27642 -27642 0.51186 0.49767 -0.10591 21464 2023-02-14 16:05:42,933 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020464 Performance: 310.571 ns/day 0.077 hours/ns 35.946 steps/s 2023-02-14 16:05:43,567 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77200 7720 148.9 -11428 16320 -27748 -27748 0.51248 0.49953 -0.10686 21493 2023-02-14 16:05:45,631 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.020416 Performance: 310.583 ns/day 0.077 hours/ns 35.947 steps/s 2023-02-14 16:05:46,243 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77300 7730 149.25 -11296 16358 -27654 -27654 0.5139 0.50183 -0.10693 21527 2023-02-14 16:05:48,380 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.020522 Performance: 310.587 ns/day 0.077 hours/ns 35.948 steps/s 2023-02-14 16:05:49,006 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77400 7740 147.64 -11593 16181 -27775 -27775 0.515 0.50272 -0.10663 21529 2023-02-14 16:05:51,024 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.020377 Performance: 310.607 ns/day 0.077 hours/ns 35.950 steps/s 2023-02-14 16:05:51,716 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 7750 150.53 -11357 16498 -27855 -27855 0.5169 0.50336 -0.10612 21548 2023-02-14 16:05:53,732 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.020280 Performance: 310.618 ns/day 0.077 hours/ns 35.951 steps/s 2023-02-14 16:05:54,408 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77600 7760 149.75 -11389 16413 -27802 -27802 0.5175 0.50483 -0.10597 21576 2023-02-14 16:05:56,503 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020326 Performance: 310.619 ns/day 0.077 hours/ns 35.951 steps/s 2023-02-14 16:05:57,040 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77700 7770 147.82 -11715 16201 -27916 -27916 0.51822 0.50518 -0.10858 21585 2023-02-14 16:05:59,199 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020385 Performance: 310.632 ns/day 0.077 hours/ns 35.953 steps/s 2023-02-14 16:05:59,945 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77800 7780 149.93 -11509 16432 -27941 -27941 0.51889 0.50456 -0.10835 21614 2023-02-14 16:06:01,961 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.020454 Performance: 310.635 ns/day 0.077 hours/ns 35.953 steps/s 2023-02-14 16:06:02,516 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77900 7790 149.75 -11304 16412 -27717 -27717 0.51942 0.50435 -0.10835 21665 2023-02-14 16:06:04,692 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020442 Performance: 310.642 ns/day 0.077 hours/ns 35.954 steps/s 2023-02-14 16:06:05,418 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 7800 149.48 -11455 16383 -27837 -27837 0.51969 0.50428 -0.10938 21677 2023-02-14 16:06:07,515 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020330 Performance: 310.636 ns/day 0.077 hours/ns 35.953 steps/s 2023-02-14 16:06:08,225 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78100 7810 149.31 -11546 16365 -27911 -27911 0.5214 0.50513 -0.11022 21707 2023-02-14 16:06:10,275 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.020728 Performance: 310.639 ns/day 0.077 hours/ns 35.954 steps/s 2023-02-14 16:06:10,848 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78200 7820 151.88 -11091 16646 -27737 -27737 0.52331 0.50654 -0.10987 21733 2023-02-14 16:06:12,869 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020276 Performance: 310.666 ns/day 0.077 hours/ns 35.957 steps/s 2023-02-14 16:06:13,428 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 7830 147.67 -11448 16185 -27633 -27633 0.52362 0.50719 -0.10974 21806 2023-02-14 16:06:15,595 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020438 Performance: 310.673 ns/day 0.077 hours/ns 35.958 steps/s 2023-02-14 16:06:15,968 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78400 7840 153.5 -10815 16824 -27639 -27639 0.52414 0.50681 -0.10977 21822 2023-02-14 16:06:18,252 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020465 Performance: 310.691 ns/day 0.077 hours/ns 35.960 steps/s 2023-02-14 16:06:18,682 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 7850 147.52 -11415 16168 -27584 -27584 0.52304 0.50738 -0.11048 21821 2023-02-14 16:06:20,877 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020377 Performance: 310.713 ns/day 0.077 hours/ns 35.962 steps/s 2023-02-14 16:06:21,412 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78600 7860 148.42 -11775 16267 -28041 -28041 0.52462 0.5073 -0.10995 21851 2023-02-14 16:06:23,590 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020403 Performance: 310.723 ns/day 0.077 hours/ns 35.963 steps/s 2023-02-14 16:06:24,247 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78700 7870 149.22 -11639 16355 -27995 -27995 0.52506 0.5072 -0.1082 21905 2023-02-14 16:06:26,327 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.020415 Performance: 310.729 ns/day 0.077 hours/ns 35.964 steps/s 2023-02-14 16:06:26,885 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78800 7880 150.61 -11266 16507 -27772 -27772 0.5262 0.50936 -0.10856 21948 2023-02-14 16:06:29,027 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.020299 Performance: 310.740 ns/day 0.077 hours/ns 35.965 steps/s 2023-02-14 16:06:29,519 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 7890 149.19 -11366 16351 -27717 -27717 0.52651 0.51056 -0.10771 21986 2023-02-14 16:06:31,641 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020321 Performance: 310.764 ns/day 0.077 hours/ns 35.968 steps/s 2023-02-14 16:06:32,309 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 7900 148.07 -11473 16228 -27701 -27701 0.52731 0.51123 -0.10625 22024 2023-02-14 16:06:34,353 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.021302 Performance: 310.774 ns/day 0.077 hours/ns 35.969 steps/s 2023-02-14 16:06:34,846 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79100 7910 150.35 -11280 16479 -27759 -27759 0.52826 0.51279 -0.10589 22049 2023-02-14 16:06:37,002 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020454 Performance: 310.792 ns/day 0.077 hours/ns 35.971 steps/s 2023-02-14 16:06:37,492 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79200 7920 152.21 -11056 16682 -27738 -27738 0.52917 0.5142 -0.10603 22051 2023-02-14 16:06:39,662 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.020399 Performance: 310.809 ns/day 0.077 hours/ns 35.973 steps/s 2023-02-14 16:06:40,263 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79300 7930 149.5 -11301 16386 -27687 -27687 0.53096 0.51488 -0.10482 22093 2023-02-14 16:06:42,351 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020387 Performance: 310.822 ns/day 0.077 hours/ns 35.975 steps/s 2023-02-14 16:06:42,943 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79400 7940 150.29 -11354 16472 -27827 -27827 0.53187 0.5163 -0.1053 22099 2023-02-14 16:06:45,000 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020449 Performance: 310.840 ns/day 0.077 hours/ns 35.977 steps/s 2023-02-14 16:06:45,687 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 7950 147.91 -11518 16211 -27729 -27729 0.53533 0.5171 -0.10416 22122 2023-02-14 16:06:47,710 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.020406 Performance: 310.850 ns/day 0.077 hours/ns 35.978 steps/s 2023-02-14 16:06:48,086 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79600 7960 149.21 -11391 16354 -27745 -27745 0.53634 0.51851 -0.10347 22170 2023-02-14 16:06:50,372 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.020547 Performance: 310.867 ns/day 0.077 hours/ns 35.980 steps/s 2023-02-14 16:06:50,939 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79700 7970 150.56 -11201 16501 -27703 -27703 0.53622 0.51845 -0.10426 22202 2023-02-14 16:06:52,987 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020306 Performance: 310.890 ns/day 0.077 hours/ns 35.983 steps/s 2023-02-14 16:06:53,665 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79800 7980 150.64 -11208 16511 -27719 -27719 0.53649 0.51942 -0.10481 22223 2023-02-14 16:06:55,721 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020417 Performance: 310.896 ns/day 0.077 hours/ns 35.983 steps/s 2023-02-14 16:06:56,382 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79900 7990 148.29 -11421 16252 -27674 -27674 0.53664 0.51904 -0.1057 22258 2023-02-14 16:06:58,412 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020300 Performance: 310.908 ns/day 0.077 hours/ns 35.985 steps/s 2023-02-14 16:06:58,929 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 8000 150.24 -11243 16467 -27709 -27709 0.53793 0.52026 -0.10637 22250 2023-02-14 16:07:01,059 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020483 Performance: 310.927 ns/day 0.077 hours/ns 35.987 steps/s 2023-02-14 16:07:01,725 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80100 8010 148.47 -11528 16273 -27801 -27801 0.53802 0.52272 -0.10684 22298 2023-02-14 16:07:03,748 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.020351 Performance: 310.939 ns/day 0.077 hours/ns 35.988 steps/s 2023-02-14 16:07:04,129 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80200 8020 148.52 -11393 16277 -27671 -27671 0.53904 0.52312 -0.10637 22320 2023-02-14 16:07:06,416 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020539 Performance: 310.955 ns/day 0.077 hours/ns 35.990 steps/s 2023-02-14 16:07:07,072 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80300 8030 151.25 -11206 16577 -27783 -27783 0.53934 0.52317 -0.10665 22340 2023-02-14 16:07:09,108 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.020258 Performance: 310.967 ns/day 0.077 hours/ns 35.992 steps/s 2023-02-14 16:07:09,712 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80400 8040 148.53 -11513 16280 -27793 -27793 0.54048 0.52445 -0.10778 22359 2023-02-14 16:07:11,805 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020332 Performance: 310.978 ns/day 0.077 hours/ns 35.993 steps/s 2023-02-14 16:07:12,580 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 8050 150.11 -11413 16452 -27865 -27865 0.54173 0.52494 -0.10747 22401 2023-02-14 16:07:14,640 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020584 Performance: 310.970 ns/day 0.077 hours/ns 35.992 steps/s 2023-02-14 16:07:15,310 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80600 8060 148.06 -11534 16228 -27762 -27762 0.54277 0.52571 -0.10765 22412 2023-02-14 16:07:17,332 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.020236 Performance: 310.982 ns/day 0.077 hours/ns 35.993 steps/s 2023-02-14 16:07:17,870 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80700 8070 149.48 -11336 16383 -27718 -27718 0.54316 0.52567 -0.10773 22447 2023-02-14 16:07:20,004 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.020313 Performance: 310.997 ns/day 0.077 hours/ns 35.995 steps/s 2023-02-14 16:07:20,717 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80800 8080 148.38 -11462 16262 -27724 -27724 0.54524 0.52578 -0.10675 22469 2023-02-14 16:07:22,740 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020392 Performance: 311.003 ns/day 0.077 hours/ns 35.996 steps/s 2023-02-14 16:07:23,345 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80900 8090 150.12 -11336 16453 -27789 -27789 0.54634 0.52544 -0.10599 22533 2023-02-14 16:07:25,419 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020265 Performance: 311.016 ns/day 0.077 hours/ns 35.997 steps/s 2023-02-14 16:07:25,883 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 8100 149.59 -11370 16395 -27765 -27765 0.54561 0.5254 -0.10656 22545 2023-02-14 16:07:28,080 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020360 Performance: 311.033 ns/day 0.077 hours/ns 35.999 steps/s 2023-02-14 16:07:28,723 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81100 8110 150.37 -11312 16481 -27793 -27793 0.54727 0.52567 -0.10652 22555 2023-02-14 16:07:30,743 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.020503 Performance: 311.048 ns/day 0.077 hours/ns 36.001 steps/s 2023-02-14 16:07:33,215 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81200 8120 149.83 -11410 16421 -27831 -27831 0.54733 0.5271 -0.10488 22579 2023-02-14 16:07:35,253 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020369 Performance: 310.810 ns/day 0.077 hours/ns 35.973 steps/s 2023-02-14 16:07:36,400 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81300 8130 149.43 -11491 16378 -27868 -27868 0.54849 0.52769 -0.10342 22643 2023-02-14 16:07:38,627 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020247 Performance: 310.728 ns/day 0.077 hours/ns 35.964 steps/s 2023-02-14 16:07:39,083 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81400 8140 149.92 -11339 16432 -27770 -27770 0.54954 0.52867 -0.1033 22653 2023-02-14 16:07:41,257 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020476 Performance: 310.749 ns/day 0.077 hours/ns 35.966 steps/s 2023-02-14 16:07:41,840 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 8150 149.26 -11314 16359 -27673 -27673 0.55039 0.5286 -0.10303 22692 2023-02-14 16:07:43,898 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020564 Performance: 310.768 ns/day 0.077 hours/ns 35.969 steps/s 2023-02-14 16:07:44,460 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81600 8160 149.52 -11310 16387 -27697 -27697 0.55105 0.52943 -0.10283 22706 2023-02-14 16:07:46,573 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020520 Performance: 310.782 ns/day 0.077 hours/ns 35.970 steps/s 2023-02-14 16:07:47,195 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81700 8170 151.33 -11016 16586 -27602 -27602 0.55226 0.52987 -0.10342 22756 2023-02-14 16:07:49,219 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020466 Performance: 310.801 ns/day 0.077 hours/ns 35.972 steps/s 2023-02-14 16:07:49,710 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81800 8180 148.99 -11417 16330 -27747 -27747 0.5522 0.5291 -0.10378 22766 2023-02-14 16:07:51,847 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020378 Performance: 310.821 ns/day 0.077 hours/ns 35.975 steps/s 2023-02-14 16:07:52,427 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81900 8190 149.84 -11353 16423 -27776 -27776 0.55298 0.5291 -0.10376 22799 2023-02-14 16:07:54,539 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.020401 Performance: 310.833 ns/day 0.077 hours/ns 35.976 steps/s 2023-02-14 16:07:54,933 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 8200 151.62 -11470 16618 -28088 -28088 0.55416 0.52955 -0.10401 22822 2023-02-14 16:07:57,221 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.020276 Performance: 310.847 ns/day 0.077 hours/ns 35.978 steps/s 2023-02-14 16:07:57,747 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82100 8210 149.05 -11503 16336 -27839 -27839 0.55536 0.53024 -0.10498 22865 2023-02-14 16:07:59,918 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.020422 Performance: 310.858 ns/day 0.077 hours/ns 35.979 steps/s 2023-02-14 16:08:00,544 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82200 8220 148.14 -11509 16236 -27746 -27746 0.55691 0.53024 -0.10582 22884 2023-02-14 16:08:02,562 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020414 Performance: 310.876 ns/day 0.077 hours/ns 35.981 steps/s 2023-02-14 16:08:03,209 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82300 8230 150.26 -11227 16469 -27695 -27695 0.55784 0.53148 -0.10623 22917 2023-02-14 16:08:05,246 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.020268 Performance: 310.889 ns/day 0.077 hours/ns 35.983 steps/s 2023-02-14 16:08:06,438 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82400 8240 148.29 -11414 16253 -27668 -27668 0.55801 0.53377 -0.10673 22931 2023-02-14 16:08:08,700 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.020423 Performance: 310.798 ns/day 0.077 hours/ns 35.972 steps/s 2023-02-14 16:08:09,212 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 8250 148.13 -11457 16236 -27693 -27693 0.55609 0.53458 -0.10782 22974 2023-02-14 16:08:11,380 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020375 Performance: 310.811 ns/day 0.077 hours/ns 35.974 steps/s 2023-02-14 16:08:11,904 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82600 8260 149.79 -11224 16417 -27641 -27641 0.55676 0.53519 -0.10855 22975 2023-02-14 16:08:14,087 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020493 Performance: 310.821 ns/day 0.077 hours/ns 35.975 steps/s 2023-02-14 16:08:14,761 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82700 8270 152.46 -10886 16709 -27595 -27595 0.55869 0.53432 -0.10942 23030 2023-02-14 16:08:16,795 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020408 Performance: 310.831 ns/day 0.077 hours/ns 35.976 steps/s 2023-02-14 16:08:17,312 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82800 8280 151.19 -11247 16571 -27817 -27817 0.5602 0.53656 -0.10922 23058 2023-02-14 16:08:19,545 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020449 Performance: 310.835 ns/day 0.077 hours/ns 35.976 steps/s 2023-02-14 16:08:20,164 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82900 8290 148.75 -11395 16303 -27698 -27698 0.55944 0.53573 -0.11011 23085 2023-02-14 16:08:22,187 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020298 Performance: 310.853 ns/day 0.077 hours/ns 35.978 steps/s 2023-02-14 16:08:22,592 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 8300 148.78 -11354 16306 -27660 -27660 0.55925 0.53542 -0.11157 23107 2023-02-14 16:08:24,871 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020389 Performance: 310.866 ns/day 0.077 hours/ns 35.980 steps/s 2023-02-14 16:08:25,386 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83100 8310 150.52 -11126 16498 -27624 -27624 0.56142 0.53637 -0.11094 23138 2023-02-14 16:08:27,561 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.020276 Performance: 310.878 ns/day 0.077 hours/ns 35.981 steps/s 2023-02-14 16:08:27,963 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83200 8320 152.42 -11134 16706 -27839 -27839 0.56167 0.53586 -0.11115 23117 2023-02-14 16:08:30,277 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020498 Performance: 310.887 ns/day 0.077 hours/ns 35.982 steps/s 2023-02-14 16:08:30,908 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83300 8330 149.18 -11599 16350 -27949 -27949 0.56238 0.53627 -0.11239 23166 2023-02-14 16:08:32,927 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.020222 Performance: 310.904 ns/day 0.077 hours/ns 35.984 steps/s 2023-02-14 16:08:33,585 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83400 8340 149.68 -11153 16405 -27558 -27558 0.56357 0.53641 -0.11269 23213 2023-02-14 16:08:35,619 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020406 Performance: 310.916 ns/day 0.077 hours/ns 35.986 steps/s 2023-02-14 16:08:36,274 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 8350 147.63 -11547 16180 -27728 -27728 0.56552 0.53603 -0.1125 23227 2023-02-14 16:08:38,291 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.020429 Performance: 310.930 ns/day 0.077 hours/ns 35.987 steps/s 2023-02-14 16:08:38,691 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83600 8360 148.56 -11540 16283 -27823 -27823 0.56664 0.53679 -0.11366 23268 2023-02-14 16:08:40,957 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.020260 Performance: 310.945 ns/day 0.077 hours/ns 35.989 steps/s 2023-02-14 16:08:41,509 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83700 8370 149.97 -11245 16436 -27682 -27682 0.56756 0.53759 -0.11389 23303 2023-02-14 16:08:43,571 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020361 Performance: 310.967 ns/day 0.077 hours/ns 35.992 steps/s 2023-02-14 16:08:44,294 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83800 8380 149.57 -11324 16393 -27716 -27716 0.56888 0.53824 -0.11352 23291 2023-02-14 16:08:46,312 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.020254 Performance: 310.972 ns/day 0.077 hours/ns 35.992 steps/s 2023-02-14 16:08:46,713 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83900 8390 150.4 -11231 16484 -27715 -27715 0.5696 0.53977 -0.11319 23348 2023-02-14 16:08:49,006 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020415 Performance: 310.983 ns/day 0.077 hours/ns 35.993 steps/s 2023-02-14 16:08:49,651 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 8400 150.15 -11437 16456 -27893 -27893 0.57167 0.53959 -0.11353 23345 2023-02-14 16:08:51,690 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020402 Performance: 310.996 ns/day 0.077 hours/ns 35.995 steps/s 2023-02-14 16:08:52,302 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84100 8410 149.69 -11396 16406 -27802 -27802 0.57192 0.53901 -0.11336 23417 2023-02-14 16:08:54,341 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.021650 Performance: 311.013 ns/day 0.077 hours/ns 35.997 steps/s 2023-02-14 16:08:54,842 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84200 8420 148.81 -11484 16310 -27794 -27794 0.57363 0.53946 -0.11273 23435 2023-02-14 16:08:57,007 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.020455 Performance: 311.028 ns/day 0.077 hours/ns 35.999 steps/s 2023-02-14 16:08:57,632 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84300 8430 151.85 -11206 16643 -27849 -27849 0.57363 0.53965 -0.11399 23441 2023-02-14 16:08:59,651 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020341 Performance: 311.046 ns/day 0.077 hours/ns 36.001 steps/s 2023-02-14 16:09:00,248 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 8440 148.16 -11461 16238 -27699 -27699 0.57519 0.54065 -0.1141 23482 2023-02-14 16:09:02,266 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020398 Performance: 311.067 ns/day 0.077 hours/ns 36.003 steps/s 2023-02-14 16:09:02,660 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 8450 148.28 -11503 16252 -27754 -27754 0.57519 0.54081 -0.11358 23496 2023-02-14 16:09:04,984 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020372 Performance: 311.075 ns/day 0.077 hours/ns 36.004 steps/s 2023-02-14 16:09:05,649 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84600 8460 152.62 -11012 16727 -27739 -27739 0.57615 0.54127 -0.11289 23509 2023-02-14 16:09:07,665 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.020443 Performance: 311.088 ns/day 0.077 hours/ns 36.006 steps/s 2023-02-14 16:09:08,247 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84700 8470 150.36 -11214 16479 -27693 -27693 0.57716 0.54108 -0.11349 23547 2023-02-14 16:09:10,431 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.020350 Performance: 311.089 ns/day 0.077 hours/ns 36.006 steps/s 2023-02-14 16:09:10,996 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84800 8480 149.7 -11626 16407 -28034 -28034 0.57737 0.54294 -0.11417 23557 2023-02-14 16:09:13,097 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020378 Performance: 311.104 ns/day 0.077 hours/ns 36.007 steps/s 2023-02-14 16:09:13,715 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84900 8490 150.83 -11255 16531 -27786 -27786 0.57824 0.5435 -0.11573 23603 2023-02-14 16:09:15,814 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.020419 Performance: 311.112 ns/day 0.077 hours/ns 36.008 steps/s 2023-02-14 16:09:16,359 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 8500 149.07 -11331 16338 -27669 -27669 0.57993 0.54351 -0.11643 23626 2023-02-14 16:09:18,488 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020496 Performance: 311.125 ns/day 0.077 hours/ns 36.010 steps/s 2023-02-14 16:09:19,130 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85100 8510 152.21 -11179 16683 -27862 -27862 0.57851 0.54371 -0.11528 23661 2023-02-14 16:09:21,217 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.020471 Performance: 311.132 ns/day 0.077 hours/ns 36.011 steps/s 2023-02-14 16:09:21,645 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 8520 149.9 -11193 16430 -27623 -27623 0.57912 0.54444 -0.11818 23660 2023-02-14 16:09:23,924 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020441 Performance: 311.141 ns/day 0.077 hours/ns 36.012 steps/s 2023-02-14 16:09:24,606 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85300 8530 150.13 -11363 16454 -27817 -27817 0.57963 0.54519 -0.11825 23708 2023-02-14 16:09:26,629 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020222 Performance: 311.150 ns/day 0.077 hours/ns 36.013 steps/s 2023-02-14 16:09:27,241 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85400 8540 148.54 -11462 16281 -27742 -27742 0.58018 0.54731 -0.11852 23716 2023-02-14 16:09:29,351 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020298 Performance: 311.158 ns/day 0.077 hours/ns 36.014 steps/s 2023-02-14 16:09:29,967 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 8550 148.12 -11614 16235 -27849 -27849 0.58171 0.54891 -0.11892 23754 2023-02-14 16:09:31,993 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020364 Performance: 311.175 ns/day 0.077 hours/ns 36.016 steps/s 2023-02-14 16:09:32,597 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85600 8560 152.84 -10987 16751 -27738 -27738 0.58192 0.54868 -0.11843 23778 2023-02-14 16:09:34,630 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020353 Performance: 311.193 ns/day 0.077 hours/ns 36.018 steps/s 2023-02-14 16:09:35,287 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85700 8570 150.21 -11252 16463 -27715 -27715 0.58179 0.55032 -0.11919 23805 2023-02-14 16:09:37,306 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.020378 Performance: 311.206 ns/day 0.077 hours/ns 36.019 steps/s 2023-02-14 16:09:37,868 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85800 8580 149.09 -11414 16340 -27754 -27754 0.58401 0.55215 -0.11966 23804 2023-02-14 16:09:39,986 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020335 Performance: 311.219 ns/day 0.077 hours/ns 36.021 steps/s 2023-02-14 16:09:40,363 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85900 8590 149.4 -11285 16375 -27660 -27660 0.58366 0.55243 -0.11957 23842 2023-02-14 16:09:42,965 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020369 Performance: 311.193 ns/day 0.077 hours/ns 36.018 steps/s 2023-02-14 16:09:43,782 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 8600 149.93 -11443 16432 -27875 -27875 0.58342 0.55178 -0.11976 23883 2023-02-14 16:09:45,818 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.020273 Performance: 311.183 ns/day 0.077 hours/ns 36.017 steps/s 2023-02-14 16:09:46,285 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86100 8610 148.65 -11547 16293 -27840 -27840 0.5838 0.55245 -0.11914 23898 2023-02-14 16:09:48,434 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020352 Performance: 311.204 ns/day 0.077 hours/ns 36.019 steps/s 2023-02-14 16:09:48,832 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86200 8620 148.36 -11225 16260 -27485 -27485 0.58434 0.55352 -0.12012 23935 2023-02-14 16:09:51,133 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020285 Performance: 311.214 ns/day 0.077 hours/ns 36.020 steps/s 2023-02-14 16:09:51,746 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 8630 149.33 -11556 16367 -27923 -27923 0.58434 0.55415 -0.12163 23947 2023-02-14 16:09:53,806 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020316 Performance: 311.227 ns/day 0.077 hours/ns 36.022 steps/s 2023-02-14 16:09:54,241 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86400 8640 149.58 -11428 16394 -27822 -27822 0.58509 0.55416 -0.12378 23956 2023-02-14 16:09:56,548 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020530 Performance: 311.231 ns/day 0.077 hours/ns 36.022 steps/s 2023-02-14 16:09:57,050 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 8650 150.49 -11118 16494 -27612 -27612 0.58613 0.55561 -0.12504 24009 2023-02-14 16:09:59,271 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020267 Performance: 311.238 ns/day 0.077 hours/ns 36.023 steps/s 2023-02-14 16:09:59,850 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86600 8660 149.41 -11424 16375 -27799 -27799 0.58847 0.5563 -0.12396 24014 2023-02-14 16:10:01,866 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.020268 Performance: 311.262 ns/day 0.077 hours/ns 36.026 steps/s 2023-02-14 16:10:02,465 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86700 8670 148.72 -11298 16300 -27598 -27598 0.58883 0.55663 -0.12469 24095 2023-02-14 16:10:04,812 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020340 Performance: 311.240 ns/day 0.077 hours/ns 36.023 steps/s 2023-02-14 16:10:05,213 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 8680 152.48 -11118 16712 -27831 -27831 0.58939 0.55596 -0.12542 24106 2023-02-14 16:10:07,519 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.020340 Performance: 311.249 ns/day 0.077 hours/ns 36.024 steps/s 2023-02-14 16:10:08,221 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86900 8690 152.81 -10826 16748 -27574 -27574 0.5904 0.55655 -0.12511 24127 2023-02-14 16:10:10,307 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020455 Performance: 311.247 ns/day 0.077 hours/ns 36.024 steps/s 2023-02-14 16:10:10,899 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 8700 148.7 -11513 16298 -27811 -27811 0.59011 0.55561 -0.12488 24169 2023-02-14 16:10:12,996 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020512 Performance: 311.258 ns/day 0.077 hours/ns 36.025 steps/s 2023-02-14 16:10:13,902 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87100 8710 148.86 -11531 16316 -27846 -27846 0.58996 0.55386 -0.1235 24175 2023-02-14 16:10:16,060 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020307 Performance: 311.221 ns/day 0.077 hours/ns 36.021 steps/s 2023-02-14 16:10:16,601 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87200 8720 152.39 -10926 16703 -27628 -27628 0.58961 0.555 -0.12421 24256 2023-02-14 16:10:18,784 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020349 Performance: 311.228 ns/day 0.077 hours/ns 36.022 steps/s 2023-02-14 16:10:19,425 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87300 8730 151.57 -11085 16612 -27697 -27697 0.59004 0.55599 -0.12491 24251 2023-02-14 16:10:21,456 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.020385 Performance: 311.241 ns/day 0.077 hours/ns 36.023 steps/s 2023-02-14 16:10:22,043 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87400 8740 150.56 -11303 16501 -27805 -27805 0.58997 0.5571 -0.12609 24273 2023-02-14 16:10:24,105 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.021709 Performance: 311.257 ns/day 0.077 hours/ns 36.025 steps/s 2023-02-14 16:10:24,789 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 8750 149.45 -11259 16380 -27639 -27639 0.58982 0.55935 -0.12679 24308 2023-02-14 16:10:26,805 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020355 Performance: 311.267 ns/day 0.077 hours/ns 36.026 steps/s 2023-02-14 16:10:27,435 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87600 8760 148.62 -11376 16289 -27665 -27665 0.59053 0.56068 -0.12682 24337 2023-02-14 16:10:29,450 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020269 Performance: 311.284 ns/day 0.077 hours/ns 36.028 steps/s 2023-02-14 16:10:29,929 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87700 8770 147.32 -11642 16146 -27789 -27789 0.59136 0.56289 -0.12642 24342 2023-02-14 16:10:32,125 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020383 Performance: 311.297 ns/day 0.077 hours/ns 36.030 steps/s 2023-02-14 16:10:32,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87800 8780 150.86 -11319 16534 -27853 -27853 0.59275 0.56327 -0.12671 24391 2023-02-14 16:10:35,021 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020294 Performance: 311.281 ns/day 0.077 hours/ns 36.028 steps/s 2023-02-14 16:10:35,522 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87900 8790 152.76 -10936 16743 -27679 -27679 0.59333 0.56601 -0.12618 24394 2023-02-14 16:10:37,750 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020340 Performance: 311.287 ns/day 0.077 hours/ns 36.029 steps/s 2023-02-14 16:10:39,277 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 8800 148.75 -11665 16303 -27969 -27969 0.59314 0.56761 -0.12679 24421 2023-02-14 16:10:41,580 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020521 Performance: 311.153 ns/day 0.077 hours/ns 36.013 steps/s 2023-02-14 16:10:42,158 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88100 8810 151.82 -11341 16640 -27981 -27981 0.5927 0.56906 -0.12752 24456 2023-02-14 16:10:44,564 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020306 Performance: 311.127 ns/day 0.077 hours/ns 36.010 steps/s 2023-02-14 16:10:46,457 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88200 8820 150.53 -11152 16499 -27651 -27651 0.59245 0.5691 -0.12757 24476 2023-02-14 16:10:48,623 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020265 Performance: 310.964 ns/day 0.077 hours/ns 35.991 steps/s 2023-02-14 16:10:50,237 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88300 8830 150.33 -11231 16477 -27708 -27708 0.59329 0.56944 -0.12787 24523 2023-02-14 16:10:52,561 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.020397 Performance: 310.817 ns/day 0.077 hours/ns 35.974 steps/s 2023-02-14 16:10:53,098 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88400 8840 148.78 -11566 16307 -27873 -27873 0.59427 0.57018 -0.12856 24537 2023-02-14 16:10:55,326 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.020355 Performance: 310.819 ns/day 0.077 hours/ns 35.974 steps/s 2023-02-14 16:10:56,108 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 8850 148.83 -11382 16312 -27694 -27694 0.59498 0.57138 -0.1301 24576 2023-02-14 16:10:58,136 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020267 Performance: 310.816 ns/day 0.077 hours/ns 35.974 steps/s 2023-02-14 16:10:58,716 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88600 8860 148.71 -11297 16299 -27596 -27596 0.59534 0.57285 -0.13121 24605 2023-02-14 16:11:00,790 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.020442 Performance: 310.831 ns/day 0.077 hours/ns 35.976 steps/s 2023-02-14 16:11:01,163 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88700 8870 149.99 -11232 16439 -27671 -27671 0.59603 0.57333 -0.13202 24610 2023-02-14 16:11:03,456 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.020390 Performance: 310.846 ns/day 0.077 hours/ns 35.978 steps/s 2023-02-14 16:11:04,094 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88800 8880 148.24 -11612 16247 -27859 -27859 0.59519 0.57434 -0.13221 24634 2023-02-14 16:11:06,386 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.020305 Performance: 310.827 ns/day 0.077 hours/ns 35.975 steps/s 2023-02-14 16:11:06,827 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 8890 150.92 -11116 16541 -27657 -27657 0.59676 0.57558 -0.13161 24692 2023-02-14 16:11:09,242 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.020333 Performance: 310.817 ns/day 0.077 hours/ns 35.974 steps/s 2023-02-14 16:11:09,702 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 8900 150.76 -11180 16523 -27703 -27703 0.59674 0.57544 -0.13085 24736 2023-02-14 16:11:12,044 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020284 Performance: 310.814 ns/day 0.077 hours/ns 35.974 steps/s 2023-02-14 16:11:12,665 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89100 8910 149.79 -11315 16418 -27733 -27733 0.59748 0.57573 -0.1298 24764 2023-02-14 16:11:14,793 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.020325 Performance: 310.818 ns/day 0.077 hours/ns 35.974 steps/s 2023-02-14 16:11:15,445 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89200 8920 150.99 -11237 16548 -27785 -27785 0.5992 0.57645 -0.13043 24772 2023-02-14 16:11:17,506 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.020402 Performance: 310.827 ns/day 0.077 hours/ns 35.975 steps/s 2023-02-14 16:11:18,157 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89300 8930 149.26 -11450 16359 -27809 -27809 0.60049 0.57744 -0.13203 24817 2023-02-14 16:11:20,182 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020267 Performance: 310.840 ns/day 0.077 hours/ns 35.977 steps/s 2023-02-14 16:11:20,538 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89400 8940 148.67 -11328 16294 -27622 -27622 0.60198 0.5771 -0.13103 24820 2023-02-14 16:11:22,813 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.020255 Performance: 310.858 ns/day 0.077 hours/ns 35.979 steps/s 2023-02-14 16:11:23,295 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 8950 151.29 -11161 16582 -27743 -27743 0.6029 0.57727 -0.13248 24863 2023-02-14 16:11:25,491 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020322 Performance: 310.871 ns/day 0.077 hours/ns 35.980 steps/s 2023-02-14 16:11:25,945 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89600 8960 149.2 -11451 16353 -27804 -27804 0.60328 0.5787 -0.13233 24894 2023-02-14 16:11:28,107 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020580 Performance: 310.891 ns/day 0.077 hours/ns 35.983 steps/s 2023-02-14 16:11:28,531 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89700 8970 148.86 -11364 16315 -27679 -27679 0.60409 0.57778 -0.13212 24942 2023-02-14 16:11:30,712 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020449 Performance: 310.913 ns/day 0.077 hours/ns 35.985 steps/s 2023-02-14 16:11:31,289 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 8980 148.51 -11482 16277 -27759 -27759 0.60497 0.57948 -0.13227 24984 2023-02-14 16:11:33,302 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020211 Performance: 310.936 ns/day 0.077 hours/ns 35.988 steps/s 2023-02-14 16:11:33,889 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89900 8990 150.59 -11255 16504 -27760 -27760 0.60714 0.58019 -0.13281 25019 2023-02-14 16:11:36,124 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020158 Performance: 310.931 ns/day 0.077 hours/ns 35.987 steps/s 2023-02-14 16:11:36,588 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 9000 151.87 -10954 16645 -27599 -27599 0.60817 0.58087 -0.13334 25035 2023-02-14 16:11:38,761 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020325 Performance: 310.949 ns/day 0.077 hours/ns 35.989 steps/s 2023-02-14 16:11:39,989 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 9010 151.59 -11332 16615 -27947 -27947 0.60842 0.58217 -0.13502 25048 2023-02-14 16:11:42,005 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.020411 Performance: 310.891 ns/day 0.077 hours/ns 35.983 steps/s 2023-02-14 16:11:42,619 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90200 9020 151.33 -11077 16586 -27663 -27663 0.60796 0.58173 -0.13635 25081 2023-02-14 16:11:44,645 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020206 Performance: 310.908 ns/day 0.077 hours/ns 35.985 steps/s 2023-02-14 16:11:46,200 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90300 9030 152.35 -10961 16698 -27660 -27660 0.60743 0.58163 -0.13673 25085 2023-02-14 16:11:48,263 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020353 Performance: 310.804 ns/day 0.077 hours/ns 35.973 steps/s 2023-02-14 16:11:48,709 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90400 9040 150.21 -11224 16464 -27688 -27688 0.608 0.58194 -0.13606 25127 2023-02-14 16:11:50,889 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.020464 Performance: 310.823 ns/day 0.077 hours/ns 35.975 steps/s 2023-02-14 16:11:51,471 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 9050 151.57 -11141 16612 -27753 -27753 0.6081 0.58304 -0.13639 25156 2023-02-14 16:11:53,499 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.020325 Performance: 310.844 ns/day 0.077 hours/ns 35.977 steps/s 2023-02-14 16:11:54,109 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90600 9060 153.13 -11061 16784 -27844 -27844 0.60887 0.58373 -0.13726 25187 2023-02-14 16:11:56,167 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.020208 Performance: 310.858 ns/day 0.077 hours/ns 35.979 steps/s 2023-02-14 16:11:56,830 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90700 9070 151.61 -11013 16616 -27629 -27629 0.60967 0.58536 -0.13726 25217 2023-02-14 16:11:58,843 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020270 Performance: 310.871 ns/day 0.077 hours/ns 35.980 steps/s 2023-02-14 16:11:59,447 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90800 9080 150.72 -11573 16519 -28092 -28092 0.60963 0.58478 -0.13729 25240 2023-02-14 16:12:01,515 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020273 Performance: 310.884 ns/day 0.077 hours/ns 35.982 steps/s 2023-02-14 16:12:02,132 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90900 9090 150.28 -11182 16471 -27653 -27653 0.61047 0.58506 -0.13707 25282 2023-02-14 16:12:04,167 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.021839 Performance: 310.900 ns/day 0.077 hours/ns 35.984 steps/s 2023-02-14 16:12:04,824 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 9100 149.61 -11155 16397 -27552 -27552 0.61017 0.5863 -0.13555 25302 2023-02-14 16:12:06,839 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020359 Performance: 310.913 ns/day 0.077 hours/ns 35.985 steps/s 2023-02-14 16:12:07,485 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91100 9110 150.73 -11170 16520 -27690 -27690 0.61072 0.58721 -0.13495 25329 2023-02-14 16:12:09,508 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020306 Performance: 310.926 ns/day 0.077 hours/ns 35.987 steps/s 2023-02-14 16:12:09,912 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91200 9120 147.46 -11672 16162 -27834 -27834 0.61082 0.58739 -0.13431 25350 2023-02-14 16:12:12,177 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020444 Performance: 310.940 ns/day 0.077 hours/ns 35.988 steps/s 2023-02-14 16:12:12,813 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91300 9130 151.56 -11195 16611 -27806 -27806 0.61041 0.58826 -0.13376 25367 2023-02-14 16:12:14,848 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020335 Performance: 310.953 ns/day 0.077 hours/ns 35.990 steps/s 2023-02-14 16:12:15,497 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91400 9140 150.6 -11336 16506 -27842 -27842 0.61066 0.58862 -0.13504 25387 2023-02-14 16:12:17,513 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020291 Performance: 310.967 ns/day 0.077 hours/ns 35.992 steps/s 2023-02-14 16:12:18,087 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 9150 150.05 -11352 16446 -27798 -27798 0.61295 0.58801 -0.13454 25422 2023-02-14 16:12:20,117 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.020275 Performance: 310.988 ns/day 0.077 hours/ns 35.994 steps/s 2023-02-14 16:12:20,578 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91600 9160 149.38 -11414 16372 -27787 -27787 0.61251 0.58756 -0.13452 25473 2023-02-14 16:12:22,764 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.020517 Performance: 311.004 ns/day 0.077 hours/ns 35.996 steps/s 2023-02-14 16:12:23,787 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91700 9170 151.08 -11012 16558 -27570 -27570 0.61293 0.58908 -0.1341 25490 2023-02-14 16:12:25,816 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020167 Performance: 310.971 ns/day 0.077 hours/ns 35.992 steps/s 2023-02-14 16:12:26,655 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91800 9180 150.66 -11311 16512 -27824 -27824 0.61393 0.58899 -0.1343 25502 2023-02-14 16:12:28,719 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020209 Performance: 310.956 ns/day 0.077 hours/ns 35.990 steps/s 2023-02-14 16:12:29,587 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91900 9190 148.28 -11629 16252 -27881 -27881 0.61498 0.58923 -0.13447 25558 2023-02-14 16:12:31,606 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.020405 Performance: 310.942 ns/day 0.077 hours/ns 35.989 steps/s 2023-02-14 16:12:32,243 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 9200 151.02 -11042 16552 -27594 -27594 0.61563 0.58996 -0.13494 25607 2023-02-14 16:12:34,671 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020261 Performance: 310.908 ns/day 0.077 hours/ns 35.985 steps/s 2023-02-14 16:12:35,224 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92100 9210 149.14 -11208 16346 -27554 -27554 0.61573 0.59234 -0.13539 25638 2023-02-14 16:12:37,313 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020292 Performance: 310.924 ns/day 0.077 hours/ns 35.987 steps/s 2023-02-14 16:12:38,044 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92200 9220 150.45 -11258 16489 -27748 -27748 0.61624 0.59263 -0.13595 25657 2023-02-14 16:12:40,070 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020325 Performance: 310.927 ns/day 0.077 hours/ns 35.987 steps/s 2023-02-14 16:12:40,857 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92300 9230 149.05 -11564 16336 -27900 -27900 0.61554 0.59534 -0.13622 25667 2023-02-14 16:12:42,884 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020239 Performance: 310.923 ns/day 0.077 hours/ns 35.986 steps/s 2023-02-14 16:12:43,423 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92400 9240 150.82 -11251 16530 -27781 -27781 0.61479 0.59609 -0.1377 25701 2023-02-14 16:12:45,560 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.020291 Performance: 310.935 ns/day 0.077 hours/ns 35.988 steps/s 2023-02-14 16:12:46,285 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 9250 146.44 -11580 16050 -27630 -27630 0.6167 0.59556 -0.13786 25735 2023-02-14 16:12:48,869 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.020223 Performance: 310.871 ns/day 0.077 hours/ns 35.980 steps/s 2023-02-14 16:12:49,370 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92600 9260 149.15 -11497 16347 -27843 -27843 0.61607 0.59582 -0.13795 25762 2023-02-14 16:12:51,517 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.020200 Performance: 310.887 ns/day 0.077 hours/ns 35.982 steps/s 2023-02-14 16:12:52,171 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92700 9270 148.98 -11427 16328 -27755 -27755 0.61619 0.59629 -0.13688 25770 2023-02-14 16:12:54,190 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.021855 Performance: 310.900 ns/day 0.077 hours/ns 35.984 steps/s 2023-02-14 16:12:54,754 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92800 9280 148.96 -11491 16326 -27817 -27817 0.61671 0.59653 -0.13814 25802 2023-02-14 16:12:56,888 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020313 Performance: 310.909 ns/day 0.077 hours/ns 35.985 steps/s 2023-02-14 16:12:57,389 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92900 9290 149.12 -11306 16344 -27650 -27650 0.61628 0.59725 -0.13791 25840 2023-02-14 16:12:59,556 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020235 Performance: 310.923 ns/day 0.077 hours/ns 35.986 steps/s 2023-02-14 16:12:59,929 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 9300 151.25 -11167 16577 -27745 -27745 0.61649 0.59843 -0.13802 25869 2023-02-14 16:13:02,181 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020332 Performance: 310.941 ns/day 0.077 hours/ns 35.989 steps/s 2023-02-14 16:13:02,653 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93100 9310 148.14 -11708 16236 -27944 -27944 0.61805 0.59817 -0.13915 25876 2023-02-14 16:13:04,852 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.020364 Performance: 310.954 ns/day 0.077 hours/ns 35.990 steps/s 2023-02-14 16:13:05,364 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93200 9320 149.99 -11196 16440 -27635 -27635 0.61844 0.59941 -0.13848 25931 2023-02-14 16:13:07,515 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020586 Performance: 310.968 ns/day 0.077 hours/ns 35.992 steps/s 2023-02-14 16:13:08,132 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93300 9330 149.34 -11435 16368 -27803 -27803 0.61802 0.59914 -0.13913 25962 2023-02-14 16:13:10,392 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020245 Performance: 310.956 ns/day 0.077 hours/ns 35.990 steps/s 2023-02-14 16:13:11,038 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93400 9340 151.47 -11079 16601 -27680 -27680 0.62 0.59988 -0.13915 26010 2023-02-14 16:13:13,058 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020190 Performance: 310.970 ns/day 0.077 hours/ns 35.992 steps/s 2023-02-14 16:13:13,570 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 9350 151.1 -11155 16561 -27717 -27717 0.62076 0.59942 -0.13823 26036 2023-02-14 16:13:15,776 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.020467 Performance: 310.977 ns/day 0.077 hours/ns 35.993 steps/s 2023-02-14 16:13:16,409 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93600 9360 147.58 -11535 16175 -27710 -27710 0.62213 0.60019 -0.13797 26049 2023-02-14 16:13:18,434 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.020378 Performance: 310.991 ns/day 0.077 hours/ns 35.994 steps/s 2023-02-14 16:13:19,029 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93700 9370 150.31 -11502 16474 -27976 -27976 0.62284 0.60186 -0.13866 26060 2023-02-14 16:13:21,060 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020286 Performance: 311.009 ns/day 0.077 hours/ns 35.996 steps/s 2023-02-14 16:13:21,622 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93800 9380 150.02 -11339 16442 -27781 -27781 0.62373 0.60253 -0.13852 26087 2023-02-14 16:13:23,736 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.020410 Performance: 311.022 ns/day 0.077 hours/ns 35.998 steps/s 2023-02-14 16:13:24,167 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 9390 150.59 -11300 16505 -27805 -27805 0.62464 0.60262 -0.13805 26109 2023-02-14 16:13:26,374 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.020288 Performance: 311.038 ns/day 0.077 hours/ns 36.000 steps/s 2023-02-14 16:13:27,012 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 9400 151.23 -11151 16575 -27726 -27726 0.62556 0.60194 -0.13848 26165 2023-02-14 16:13:29,028 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020257 Performance: 311.053 ns/day 0.077 hours/ns 36.001 steps/s 2023-02-14 16:13:29,412 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 9410 150.31 -11336 16474 -27810 -27810 0.62583 0.60192 -0.13754 26174 2023-02-14 16:13:31,693 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020419 Performance: 311.066 ns/day 0.077 hours/ns 36.003 steps/s 2023-02-14 16:13:32,322 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94200 9420 150.25 -11381 16468 -27849 -27849 0.62457 0.60346 -0.13705 26219 2023-02-14 16:13:34,362 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020203 Performance: 311.079 ns/day 0.077 hours/ns 36.005 steps/s 2023-02-14 16:13:34,845 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94300 9430 149.29 -11343 16362 -27705 -27705 0.62297 0.60339 -0.13612 26265 2023-02-14 16:13:37,035 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.020433 Performance: 311.092 ns/day 0.077 hours/ns 36.006 steps/s 2023-02-14 16:13:37,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94400 9440 147.36 -11452 16151 -27604 -27604 0.62297 0.60243 -0.1354 26280 2023-02-14 16:13:40,000 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020421 Performance: 311.069 ns/day 0.077 hours/ns 36.003 steps/s 2023-02-14 16:13:40,400 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 9450 150.02 -11275 16443 -27717 -27717 0.6236 0.60284 -0.13525 26305 2023-02-14 16:13:42,643 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.020375 Performance: 311.085 ns/day 0.077 hours/ns 36.005 steps/s 2023-02-14 16:13:43,260 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94600 9460 150.7 -11200 16517 -27717 -27717 0.62408 0.60465 -0.13521 26344 2023-02-14 16:13:45,339 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020256 Performance: 311.095 ns/day 0.077 hours/ns 36.006 steps/s 2023-02-14 16:13:45,969 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94700 9470 150.47 -11182 16492 -27674 -27674 0.62503 0.604 -0.13448 26381 2023-02-14 16:13:47,989 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.020229 Performance: 311.110 ns/day 0.077 hours/ns 36.008 steps/s 2023-02-14 16:13:48,364 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94800 9480 150.72 -11194 16519 -27713 -27713 0.62464 0.60628 -0.13326 26390 2023-02-14 16:13:50,646 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.020296 Performance: 311.124 ns/day 0.077 hours/ns 36.010 steps/s 2023-02-14 16:13:51,148 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94900 9490 150.17 -11096 16459 -27555 -27555 0.62529 0.60563 -0.13262 26436 2023-02-14 16:13:53,308 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020361 Performance: 311.138 ns/day 0.077 hours/ns 36.011 steps/s 2023-02-14 16:13:54,623 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 9500 149.38 -11472 16373 -27844 -27844 0.62632 0.60678 -0.13224 26457 2023-02-14 16:13:56,643 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.020190 Performance: 311.072 ns/day 0.077 hours/ns 36.004 steps/s 2023-02-14 16:13:58,185 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95100 9510 147.88 -11663 16207 -27870 -27870 0.62765 0.60686 -0.1322 26480 2023-02-14 16:14:00,555 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020324 Performance: 310.939 ns/day 0.077 hours/ns 35.988 steps/s 2023-02-14 16:14:01,355 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95200 9520 149.89 -11283 16428 -27711 -27711 0.62887 0.60831 -0.13166 26512 2023-02-14 16:14:03,608 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.020443 Performance: 310.906 ns/day 0.077 hours/ns 35.985 steps/s 2023-02-14 16:14:04,260 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95300 9530 150.97 -11276 16547 -27823 -27823 0.62986 0.61019 -0.13109 26559 2023-02-14 16:14:06,274 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020316 Performance: 310.920 ns/day 0.077 hours/ns 35.986 steps/s 2023-02-14 16:14:06,684 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95400 9540 148.89 -11465 16318 -27783 -27783 0.63063 0.61023 -0.13099 26582 2023-02-14 16:14:08,944 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020348 Performance: 310.932 ns/day 0.077 hours/ns 35.988 steps/s 2023-02-14 16:14:09,459 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 9550 149.28 -11390 16362 -27752 -27752 0.63034 0.61123 -0.131 26611 2023-02-14 16:14:11,617 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020468 Performance: 310.945 ns/day 0.077 hours/ns 35.989 steps/s 2023-02-14 16:14:12,184 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95600 9560 150.65 -11310 16512 -27821 -27821 0.632 0.61169 -0.13228 26638 2023-02-14 16:14:14,373 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020298 Performance: 310.947 ns/day 0.077 hours/ns 35.989 steps/s 2023-02-14 16:14:15,128 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95700 9570 149.29 -11520 16362 -27882 -27882 0.63314 0.61242 -0.13197 26653 2023-02-14 16:14:17,149 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020323 Performance: 310.948 ns/day 0.077 hours/ns 35.989 steps/s 2023-02-14 16:14:18,392 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95800 9580 149.67 -11475 16404 -27878 -27878 0.63417 0.61263 -0.13338 26673 2023-02-14 16:14:20,447 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020232 Performance: 310.887 ns/day 0.077 hours/ns 35.982 steps/s 2023-02-14 16:14:21,143 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95900 9590 150.19 -11273 16462 -27735 -27735 0.63476 0.61283 -0.13384 26714 2023-02-14 16:14:23,309 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020404 Performance: 310.877 ns/day 0.077 hours/ns 35.981 steps/s 2023-02-14 16:14:26,468 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 9600 149.81 -11219 16420 -27639 -27639 0.6358 0.61376 -0.13483 26740 2023-02-14 16:14:28,497 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.020444 Performance: 310.597 ns/day 0.077 hours/ns 35.949 steps/s 2023-02-14 16:14:29,157 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96100 9610 149.64 -11210 16400 -27610 -27610 0.63613 0.61475 -0.13544 26785 2023-02-14 16:14:31,171 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020345 Performance: 310.610 ns/day 0.077 hours/ns 35.950 steps/s 2023-02-14 16:14:31,586 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96200 9620 150.61 -11236 16507 -27743 -27743 0.6378 0.61636 -0.13387 26797 2023-02-14 16:14:33,853 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.020461 Performance: 310.621 ns/day 0.077 hours/ns 35.952 steps/s 2023-02-14 16:14:34,531 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96300 9630 152.35 -11059 16698 -27757 -27757 0.6377 0.61605 -0.13376 26826 2023-02-14 16:14:36,548 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020403 Performance: 310.631 ns/day 0.077 hours/ns 35.953 steps/s 2023-02-14 16:14:37,302 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96400 9640 149.75 -11451 16413 -27864 -27864 0.63946 0.61695 -0.13382 26855 2023-02-14 16:14:39,353 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020324 Performance: 310.629 ns/day 0.077 hours/ns 35.952 steps/s 2023-02-14 16:14:40,113 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 9650 150.12 -11591 16453 -28045 -28045 0.63889 0.61805 -0.13365 26869 2023-02-14 16:14:42,126 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020378 Performance: 310.630 ns/day 0.077 hours/ns 35.953 steps/s 2023-02-14 16:14:43,058 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96600 9660 150.61 -11176 16507 -27682 -27682 0.63785 0.61882 -0.13342 26920 2023-02-14 16:14:45,134 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020373 Performance: 310.603 ns/day 0.077 hours/ns 35.949 steps/s 2023-02-14 16:14:45,829 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96700 9670 149.76 -11518 16413 -27931 -27931 0.63964 0.61987 -0.13454 26918 2023-02-14 16:14:47,955 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.020405 Performance: 310.599 ns/day 0.077 hours/ns 35.949 steps/s 2023-02-14 16:14:48,865 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96800 9680 149.95 -11283 16435 -27718 -27718 0.64061 0.61956 -0.1334 26970 2023-02-14 16:14:51,124 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020163 Performance: 310.554 ns/day 0.077 hours/ns 35.944 steps/s 2023-02-14 16:14:51,763 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96900 9690 149.88 -11495 16427 -27922 -27922 0.64085 0.61964 -0.13136 26967 2023-02-14 16:14:53,933 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020136 Performance: 310.551 ns/day 0.077 hours/ns 35.943 steps/s 2023-02-14 16:14:55,333 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 9700 147.49 -11632 16165 -27797 -27797 0.64038 0.62148 -0.12987 26998 2023-02-14 16:14:57,346 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.020382 Performance: 310.479 ns/day 0.077 hours/ns 35.935 steps/s 2023-02-14 16:14:58,084 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 9710 151.11 -11054 16562 -27616 -27616 0.64124 0.62399 -0.13105 27040 2023-02-14 16:15:00,211 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020312 Performance: 310.469 ns/day 0.077 hours/ns 35.934 steps/s 2023-02-14 16:15:00,835 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97200 9720 147.3 -11562 16144 -27706 -27706 0.64301 0.62373 -0.13001 27034 2023-02-14 16:15:02,973 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020249 Performance: 310.472 ns/day 0.077 hours/ns 35.934 steps/s 2023-02-14 16:15:03,645 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97300 9730 147.98 -11483 16219 -27701 -27701 0.64322 0.62499 -0.13062 27074 2023-02-14 16:15:05,723 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.019972 Performance: 310.475 ns/day 0.077 hours/ns 35.935 steps/s 2023-02-14 16:15:06,482 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97400 9740 148.15 -11545 16237 -27782 -27782 0.64503 0.62541 -0.13039 27065 2023-02-14 16:15:08,505 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020358 Performance: 310.475 ns/day 0.077 hours/ns 35.935 steps/s 2023-02-14 16:15:08,933 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 9750 148.66 -11507 16293 -27800 -27800 0.64421 0.62798 -0.1314 27093 2023-02-14 16:15:11,193 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020219 Performance: 310.486 ns/day 0.077 hours/ns 35.936 steps/s 2023-02-14 16:15:12,347 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97600 9760 149.07 -11587 16338 -27925 -27925 0.6432 0.62954 -0.13267 27120 2023-02-14 16:15:14,385 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020543 Performance: 310.440 ns/day 0.077 hours/ns 35.931 steps/s 2023-02-14 16:15:15,157 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97700 9770 149.44 -11306 16379 -27685 -27685 0.64303 0.6301 -0.13319 27146 2023-02-14 16:15:17,257 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020310 Performance: 310.429 ns/day 0.077 hours/ns 35.929 steps/s 2023-02-14 16:15:17,788 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97800 9780 150.75 -11133 16523 -27656 -27656 0.64432 0.63141 -0.13387 27182 2023-02-14 16:15:20,053 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.020335 Performance: 310.428 ns/day 0.077 hours/ns 35.929 steps/s 2023-02-14 16:15:20,690 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97900 9790 149.44 -11333 16379 -27712 -27712 0.64491 0.63199 -0.13239 27205 2023-02-14 16:15:22,851 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020322 Performance: 310.426 ns/day 0.077 hours/ns 35.929 steps/s 2023-02-14 16:15:23,759 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 9800 150.06 -11379 16447 -27826 -27826 0.64354 0.6327 -0.13215 27218 2023-02-14 16:15:25,792 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.020251 Performance: 310.408 ns/day 0.077 hours/ns 35.927 steps/s 2023-02-14 16:15:26,603 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98100 9810 151.64 -11142 16620 -27762 -27762 0.64385 0.63194 -0.133 27250 2023-02-14 16:15:28,684 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020275 Performance: 310.396 ns/day 0.077 hours/ns 35.925 steps/s 2023-02-14 16:15:29,469 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98200 9820 151.71 -11261 16628 -27888 -27888 0.64523 0.63282 -0.13309 27310 2023-02-14 16:15:31,516 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020410 Performance: 310.391 ns/day 0.077 hours/ns 35.925 steps/s 2023-02-14 16:15:32,340 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98300 9830 150.6 -11360 16506 -27866 -27866 0.64607 0.63367 -0.13297 27323 2023-02-14 16:15:34,524 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.020355 Performance: 310.365 ns/day 0.077 hours/ns 35.922 steps/s 2023-02-14 16:15:35,184 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98400 9840 150.18 -11412 16460 -27872 -27872 0.64693 0.63558 -0.13243 27331 2023-02-14 16:15:37,219 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.020251 Performance: 310.375 ns/day 0.077 hours/ns 35.923 steps/s 2023-02-14 16:15:37,892 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 9850 149.78 -11264 16416 -27681 -27681 0.64834 0.63539 -0.13304 27386 2023-02-14 16:15:40,031 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.020314 Performance: 310.372 ns/day 0.077 hours/ns 35.923 steps/s 2023-02-14 16:15:40,620 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98600 9860 149.92 -11198 16431 -27629 -27629 0.6491 0.63614 -0.1343 27420 2023-02-14 16:15:42,848 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.020139 Performance: 310.368 ns/day 0.077 hours/ns 35.922 steps/s 2023-02-14 16:15:43,420 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98700 9870 150.77 -11201 16525 -27726 -27726 0.65162 0.63611 -0.1342 27430 2023-02-14 16:15:45,606 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.020295 Performance: 310.371 ns/day 0.077 hours/ns 35.923 steps/s 2023-02-14 16:15:46,995 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98800 9880 150.84 -11112 16532 -27644 -27644 0.65124 0.63645 -0.13417 27439 2023-02-14 16:15:49,098 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.020315 Performance: 310.291 ns/day 0.077 hours/ns 35.913 steps/s 2023-02-14 16:15:49,768 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98900 9890 149.16 -11352 16348 -27700 -27700 0.65153 0.63717 -0.13458 27467 2023-02-14 16:15:51,781 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.020251 Performance: 310.303 ns/day 0.077 hours/ns 35.915 steps/s 2023-02-14 16:15:52,195 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 9900 149.09 -11445 16340 -27786 -27786 0.65116 0.63809 -0.13426 27482 2023-02-14 16:15:54,466 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.020320 Performance: 310.314 ns/day 0.077 hours/ns 35.916 steps/s 2023-02-14 16:15:55,100 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 9910 148.34 -11603 16258 -27862 -27862 0.65303 0.63809 -0.13485 27490 2023-02-14 16:15:57,152 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.020310 Performance: 310.325 ns/day 0.077 hours/ns 35.917 steps/s 2023-02-14 16:15:58,413 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99200 9920 151.13 -11005 16564 -27569 -27569 0.65366 0.64 -0.13531 27546 2023-02-14 16:16:00,558 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.020419 Performance: 310.255 ns/day 0.077 hours/ns 35.909 steps/s 2023-02-14 16:16:01,111 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99300 9930 150.13 -11290 16454 -27744 -27744 0.6536 0.64049 -0.13698 27599 2023-02-14 16:16:03,268 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.020307 Performance: 310.264 ns/day 0.077 hours/ns 35.910 steps/s 2023-02-14 16:16:03,755 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99400 9940 150.99 -11019 16549 -27568 -27568 0.65421 0.64223 -0.13715 27619 2023-02-14 16:16:05,933 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.020386 Performance: 310.277 ns/day 0.077 hours/ns 35.912 steps/s 2023-02-14 16:16:06,548 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 9950 150.08 -11374 16449 -27823 -27823 0.6552 0.64188 -0.13667 27647 2023-02-14 16:16:08,555 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.020387 Performance: 310.295 ns/day 0.077 hours/ns 35.914 steps/s 2023-02-14 16:16:09,054 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99600 9960 151.21 -11107 16573 -27680 -27680 0.65493 0.64333 -0.13732 27668 2023-02-14 16:16:11,305 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.020238 Performance: 310.299 ns/day 0.077 hours/ns 35.914 steps/s 2023-02-14 16:16:11,877 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99700 9970 149.06 -11500 16338 -27838 -27838 0.65468 0.64541 -0.13822 27708 2023-02-14 16:16:13,938 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.020207 Performance: 310.316 ns/day 0.077 hours/ns 35.916 steps/s 2023-02-14 16:16:14,477 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99800 9980 149.6 -11489 16396 -27885 -27885 0.65609 0.64493 -0.13805 27722 2023-02-14 16:16:16,523 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.020346 Performance: 310.338 ns/day 0.077 hours/ns 35.919 steps/s 2023-02-14 16:16:17,132 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99900 9990 151.51 -11128 16606 -27734 -27734 0.65638 0.64518 -0.13864 27744 2023-02-14 16:16:19,153 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.020240 Performance: 310.355 ns/day 0.077 hours/ns 35.921 steps/s 2023-02-14 16:16:19,592 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 10000 150.03 -11134 16443 -27578 -27578 0.65536 0.64613 -0.13921 27777 2023-02-14 16:16:19,594 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:46:26.022875 Setup time: 00:00:01.649005 MD loop time: 00:46:24.373870