2023-02-23 08:10:00,151 INFO [configure_runtime.py:131] {rank 0/140} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ 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. 2023-02-23 08:10:00,153 INFO [configure_runtime.py:155] {rank 0/140} Attempting to parse config file out_tempseries_test/a=6.16/T=70/config.tomli as .toml 2023-02-23 08:10:00,153 INFO [configure_runtime.py:163] {rank 0/140} Successfully parsed out_tempseries_test/a=6.16/T=70/config.tomli as .toml file 2023-02-23 08:10:00,153 INFO [configure_runtime.py:167] {rank 0/140} Config: /cluster/work/users/samiransen23/568479/out_tempseries_test/a=6.16/T=70/config.tomli -------------------------------------------------- n_steps: 500000 time_step: 0.2 mesh_size: [200, 200, 200] sigma: 0 kappa: 1000000 box_size: [8.008, 8.008, 8.008] n_print: 500 tau: 0.01 start_temperature: False target_temperature: 70 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/users/samiransen23/568479/out_tempseries_test/a=6.16/T=70/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/samiransen23/568479/hymd/__main__.py out_tempseries_test/a=6.16/T=70/config.tomli out_tempseries_test/a=6.16/T=70/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.16/T=70 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-23 08:10:00,719 WARNING [input_parser.py:1220] {rank 0/140} config.n_b not specified.Defaulting to 1 2023-02-23 08:10:01,282 INFO [main.py:231]
{rank 0/140} pfft-python processor mesh: (10, 14) 2023-02-23 08:10:03,751 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 70.012 -31033 7673.4 -38706 -38706 1.896 1.272 -0.24169 0 2023-02-23 08:10:03,751 INFO [main.py:609]
{rank 0/140} MD step = 1 2023-02-23 08:10:13,004 INFO [main.py:643]
{rank 0/140} MD step = 500 step time: 00:00:00.018104 Performance: 935.696 ns/day 0.026 hours/ns 54.149 steps/s 2023-02-23 08:10:15,169 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 70.601 -30943 7738 -38680 -38680 1.9025 1.2778 -0.24123 887.18 2023-02-23 08:10:24,462 INFO [main.py:643]
{rank 0/140} MD step = 1000 step time: 00:00:00.019374 Performance: 835.211 ns/day 0.029 hours/ns 48.334 steps/s 2023-02-23 08:10:25,229 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 69.259 -31107 7590.8 -38698 -38698 1.9091 1.2851 -0.24382 1827.3 2023-02-23 08:10:34,645 INFO [main.py:643]
{rank 0/140} MD step = 1500 step time: 00:00:00.018381 Performance: 839.560 ns/day 0.029 hours/ns 48.586 steps/s 2023-02-23 08:10:35,173 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 70.808 -30841 7760.7 -38601 -38601 1.9142 1.2886 -0.24533 2746.6 2023-02-23 08:10:44,878 INFO [main.py:643]
{rank 0/140} MD step = 2000 step time: 00:00:00.018268 Performance: 840.763 ns/day 0.029 hours/ns 48.655 steps/s 2023-02-23 08:10:49,852 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 70.099 -30933 7682.9 -38616 -38616 1.9233 1.2939 -0.24584 3645.4 2023-02-23 08:10:59,404 INFO [main.py:643]
{rank 0/140} MD step = 2500 step time: 00:00:00.018105 Performance: 776.561 ns/day 0.031 hours/ns 44.940 steps/s 2023-02-23 08:11:00,537 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 70.59 -30960 7736.7 -38697 -38697 1.93 1.3028 -0.24559 4548.8 2023-02-23 08:11:09,774 INFO [main.py:643]
{rank 0/140} MD step = 3000 step time: 00:00:00.018316 Performance: 785.453 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-23 08:11:10,758 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 69.179 -31268 7582.1 -38850 -38850 1.9363 1.3055 -0.24597 5486.3 2023-02-23 08:11:19,957 INFO [main.py:643]
{rank 0/140} MD step = 3500 step time: 00:00:00.018223 Performance: 793.871 ns/day 0.030 hours/ns 45.942 steps/s 2023-02-23 08:11:20,939 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 69.711 -31004 7640.4 -38644 -38644 1.9371 1.3061 -0.24884 6411.9 2023-02-23 08:11:30,142 INFO [main.py:643]
{rank 0/140} MD step = 4000 step time: 00:00:00.018203 Performance: 800.289 ns/day 0.030 hours/ns 46.313 steps/s 2023-02-23 08:11:31,338 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 69.677 -31127 7636.7 -38764 -38764 1.9382 1.3088 -0.2509 7346.2 2023-02-23 08:11:40,600 INFO [main.py:643]
{rank 0/140} MD step = 4500 step time: 00:00:00.018235 Performance: 803.085 ns/day 0.030 hours/ns 46.475 steps/s 2023-02-23 08:11:41,629 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 70.447 -31162 7721.1 -38883 -38883 1.9364 1.3231 -0.25321 8248.4 2023-02-23 08:11:50,913 INFO [main.py:643]
{rank 0/140} MD step = 5000 step time: 00:00:00.018252 Performance: 806.421 ns/day 0.030 hours/ns 46.668 steps/s 2023-02-23 08:11:51,971 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 1000 70.285 -30901 7703.3 -38604 -38604 1.939 1.3256 -0.25492 9200.7 2023-02-23 08:12:01,300 INFO [main.py:643]
{rank 0/140} MD step = 5500 step time: 00:00:00.020589 Performance: 808.665 ns/day 0.030 hours/ns 46.798 steps/s 2023-02-23 08:12:13,493 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 1100 70.431 -30914 7719.4 -38633 -38633 1.9414 1.3329 -0.25594 10197 2023-02-23 08:12:22,968 INFO [main.py:643]
{rank 0/140} MD step = 6000 step time: 00:00:00.018289 Performance: 744.865 ns/day 0.032 hours/ns 43.106 steps/s 2023-02-23 08:12:26,623 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 1200 70.398 -30928 7715.7 -38644 -38644 1.9473 1.3388 -0.25827 11087 2023-02-23 08:12:36,022 INFO [main.py:643]
{rank 0/140} MD step = 6500 step time: 00:00:00.018290 Performance: 737.748 ns/day 0.033 hours/ns 42.694 steps/s 2023-02-23 08:12:39,698 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 1300 71.052 -30808 7787.3 -38595 -38595 1.95 1.3402 -0.26403 12059 2023-02-23 08:12:49,160 INFO [main.py:643]
{rank 0/140} MD step = 7000 step time: 00:00:00.018227 Performance: 731.385 ns/day 0.033 hours/ns 42.326 steps/s 2023-02-23 08:12:50,380 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 1400 68.875 -31234 7548.8 -38782 -38782 1.9496 1.3468 -0.26802 12974 2023-02-23 08:13:00,413 INFO [main.py:643]
{rank 0/140} MD step = 7500 step time: 00:00:00.018345 Performance: 733.705 ns/day 0.033 hours/ns 42.460 steps/s 2023-02-23 08:13:01,583 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 1500 70.475 -30911 7724.1 -38635 -38635 1.9492 1.3543 -0.26561 13876 2023-02-23 08:13:10,802 INFO [main.py:643]
{rank 0/140} MD step = 8000 step time: 00:00:00.018288 Performance: 739.146 ns/day 0.032 hours/ns 42.775 steps/s 2023-02-23 08:13:26,604 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 1600 69.229 -31084 7587.6 -38671 -38671 1.9515 1.3523 -0.26783 14887 2023-02-23 08:13:35,828 INFO [main.py:643]
{rank 0/140} MD step = 8500 step time: 00:00:00.018227 Performance: 692.662 ns/day 0.035 hours/ns 40.085 steps/s 2023-02-23 08:13:39,593 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 1700 69.717 -31011 7641.1 -38653 -38653 1.9553 1.3559 -0.26914 15839 2023-02-23 08:13:48,812 INFO [main.py:643]
{rank 0/140} MD step = 9000 step time: 00:00:00.018433 Performance: 691.092 ns/day 0.035 hours/ns 39.994 steps/s 2023-02-23 08:13:49,336 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 1800 68.897 -31164 7551.2 -38715 -38715 1.9605 1.3641 -0.26617 16740 2023-02-23 08:14:10,189 INFO [main.py:643]
{rank 0/140} MD step = 9500 step time: 00:00:00.018368 Performance: 666.201 ns/day 0.036 hours/ns 38.553 steps/s 2023-02-23 08:14:11,313 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 1900 69.82 -31025 7652.3 -38677 -38677 1.9655 1.3696 -0.26331 17621 2023-02-23 08:14:20,508 INFO [main.py:643]
{rank 0/140} MD step = 10000 step time: 00:00:00.018168 Performance: 673.080 ns/day 0.036 hours/ns 38.951 steps/s 2023-02-23 08:14:24,568 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 2000 69.708 -31247 7640.1 -38887 -38887 1.9685 1.3758 -0.26264 18470 2023-02-23 08:14:38,186 INFO [main.py:643]
{rank 0/140} MD step = 10500 step time: 00:00:00.018216 Performance: 661.204 ns/day 0.036 hours/ns 38.264 steps/s 2023-02-23 08:14:39,210 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 71.381 -30763 7823.5 -38586 -38586 1.9794 1.3808 -0.26451 19458 2023-02-23 08:14:48,569 INFO [main.py:643]
{rank 0/140} MD step = 11000 step time: 00:00:00.018345 Performance: 667.437 ns/day 0.036 hours/ns 38.625 steps/s 2023-02-23 08:15:05,313 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 2200 70.09 -30998 7682 -38680 -38680 1.9784 1.3852 -0.26733 20445 2023-02-23 08:15:15,124 INFO [main.py:643]
{rank 0/140} MD step = 11500 step time: 00:00:00.018309 Performance: 638.262 ns/day 0.038 hours/ns 36.936 steps/s 2023-02-23 08:15:18,447 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 2300 70.031 -31072 7675.5 -38747 -38747 1.9788 1.3901 -0.26657 21469 2023-02-23 08:15:27,670 INFO [main.py:643]
{rank 0/140} MD step = 12000 step time: 00:00:00.018333 Performance: 640.215 ns/day 0.037 hours/ns 37.049 steps/s 2023-02-23 08:15:31,662 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 2400 70.825 -30870 7762.5 -38633 -38633 1.9841 1.3949 -0.26922 22353 2023-02-23 08:15:40,855 INFO [main.py:643]
{rank 0/140} MD step = 12500 step time: 00:00:00.018431 Performance: 640.804 ns/day 0.037 hours/ns 37.084 steps/s 2023-02-23 08:15:41,849 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 2500 69.711 -31036 7640.4 -38676 -38676 1.983 1.3985 -0.26971 23249 2023-02-23 08:15:51,111 INFO [main.py:643]
{rank 0/140} MD step = 13000 step time: 00:00:00.018236 Performance: 646.758 ns/day 0.037 hours/ns 37.428 steps/s 2023-02-23 08:15:59,033 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 2600 69.075 -31035 7570.8 -38606 -38606 1.9853 1.4043 -0.27387 24201 2023-02-23 08:16:08,259 INFO [main.py:643]
{rank 0/140} MD step = 13500 step time: 00:00:00.018309 Performance: 640.034 ns/day 0.037 hours/ns 37.039 steps/s 2023-02-23 08:16:16,306 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 2700 68.804 -31090 7541 -38631 -38631 1.9938 1.4086 -0.27407 25151 2023-02-23 08:16:26,004 INFO [main.py:643]
{rank 0/140} MD step = 14000 step time: 00:00:00.018298 Performance: 632.926 ns/day 0.038 hours/ns 36.628 steps/s 2023-02-23 08:16:33,412 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 2800 70.317 -30879 7706.8 -38586 -38586 2.001 1.4144 -0.27057 26097 2023-02-23 08:16:42,933 INFO [main.py:643]
{rank 0/140} MD step = 14500 step time: 00:00:00.018247 Performance: 627.728 ns/day 0.038 hours/ns 36.327 steps/s 2023-02-23 08:16:43,973 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 2900 70.271 -31004 7701.8 -38706 -38706 2.0131 1.4196 -0.26842 27037 2023-02-23 08:16:53,960 INFO [main.py:643]
{rank 0/140} MD step = 15000 step time: 00:00:00.018240 Performance: 631.915 ns/day 0.038 hours/ns 36.569 steps/s 2023-02-23 08:16:57,076 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 69.165 -31107 7580.5 -38687 -38687 2.0247 1.4274 -0.26363 27981 2023-02-23 08:17:06,532 INFO [main.py:643]
{rank 0/140} MD step = 15500 step time: 00:00:00.018340 Performance: 633.561 ns/day 0.038 hours/ns 36.664 steps/s 2023-02-23 08:17:07,640 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 3100 69.292 -31151 7594.5 -38746 -38746 2.032 1.4332 -0.26506 28901 2023-02-23 08:17:16,788 INFO [main.py:643]
{rank 0/140} MD step = 16000 step time: 00:00:00.018226 Performance: 638.507 ns/day 0.038 hours/ns 36.951 steps/s 2023-02-23 08:17:20,816 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 3200 69.562 -31002 7624.1 -38626 -38626 2.0397 1.4419 -0.26506 29893 2023-02-23 08:17:29,975 INFO [main.py:643]
{rank 0/140} MD step = 16500 step time: 00:00:00.018283 Performance: 639.001 ns/day 0.038 hours/ns 36.979 steps/s 2023-02-23 08:17:30,594 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 3300 70.85 -30881 7765.2 -38646 -38646 2.0519 1.4503 -0.26752 30772 2023-02-23 08:17:40,245 INFO [main.py:643]
{rank 0/140} MD step = 17000 step time: 00:00:00.018307 Performance: 643.552 ns/day 0.037 hours/ns 37.243 steps/s 2023-02-23 08:17:41,330 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 3400 69.848 -31000 7655.4 -38656 -38656 2.0611 1.4607 -0.27032 31717 2023-02-23 08:17:50,500 INFO [main.py:643]
{rank 0/140} MD step = 17500 step time: 00:00:00.018356 Performance: 647.923 ns/day 0.037 hours/ns 37.496 steps/s 2023-02-23 08:17:51,283 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 3500 69.848 -31082 7655.5 -38737 -38737 2.0694 1.4684 -0.26948 32657 2023-02-23 08:18:00,697 INFO [main.py:643]
{rank 0/140} MD step = 18000 step time: 00:00:00.018253 Performance: 652.187 ns/day 0.037 hours/ns 37.742 steps/s 2023-02-23 08:18:12,102 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 3600 69.311 -31133 7596.6 -38729 -38729 2.0758 1.476 -0.26709 33575 2023-02-23 08:18:21,875 INFO [main.py:643]
{rank 0/140} MD step = 18500 step time: 00:00:00.018364 Performance: 641.803 ns/day 0.037 hours/ns 37.141 steps/s 2023-02-23 08:18:37,886 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 3700 70.752 -30890 7754.5 -38645 -38645 2.0795 1.4796 -0.26389 34556 2023-02-23 08:18:51,176 INFO [main.py:643]
{rank 0/140} MD step = 19000 step time: 00:00:00.018184 Performance: 622.530 ns/day 0.039 hours/ns 36.026 steps/s 2023-02-23 08:19:07,828 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 3800 69.195 -31079 7583.9 -38662 -38662 2.0844 1.4857 -0.26551 35567 2023-02-23 08:19:17,585 INFO [main.py:643]
{rank 0/140} MD step = 19500 step time: 00:00:00.018151 Performance: 608.446 ns/day 0.039 hours/ns 35.211 steps/s 2023-02-23 08:19:25,559 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 3900 70.825 -31011 7762.5 -38774 -38774 2.0975 1.4886 -0.26697 36454 2023-02-23 08:19:34,947 INFO [main.py:643]
{rank 0/140} MD step = 20000 step time: 00:00:00.018332 Performance: 605.077 ns/day 0.040 hours/ns 35.016 steps/s 2023-02-23 08:19:35,793 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 4000 69.884 -31014 7659.4 -38674 -38674 2.1078 1.4946 -0.26899 37421 2023-02-23 08:19:45,415 INFO [main.py:643]
{rank 0/140} MD step = 20500 step time: 00:00:00.018236 Performance: 609.042 ns/day 0.039 hours/ns 35.245 steps/s 2023-02-23 08:19:46,123 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 4100 69.624 -31115 7630.9 -38745 -38745 2.1212 1.5002 -0.26706 38373 2023-02-23 08:20:02,458 INFO [main.py:643]
{rank 0/140} MD step = 21000 step time: 00:00:00.018226 Performance: 606.135 ns/day 0.040 hours/ns 35.077 steps/s 2023-02-23 08:20:06,316 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 4200 69.813 -31066 7651.6 -38717 -38717 2.1416 1.5024 -0.26678 39305 2023-02-23 08:20:15,463 INFO [main.py:643]
{rank 0/140} MD step = 21500 step time: 00:00:00.018156 Performance: 607.374 ns/day 0.040 hours/ns 35.149 steps/s 2023-02-23 08:20:16,419 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 4300 69.54 -31061 7621.7 -38682 -38682 2.156 1.5078 -0.26408 40223 2023-02-23 08:20:26,015 INFO [main.py:643]
{rank 0/140} MD step = 22000 step time: 00:00:00.018329 Performance: 610.959 ns/day 0.039 hours/ns 35.356 steps/s 2023-02-23 08:20:27,109 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 4400 69.966 -30993 7668.4 -38661 -38661 2.1696 1.5148 -0.26413 41173 2023-02-23 08:20:36,280 INFO [main.py:643]
{rank 0/140} MD step = 22500 step time: 00:00:00.018262 Performance: 614.703 ns/day 0.039 hours/ns 35.573 steps/s 2023-02-23 08:20:36,837 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 4500 69.585 -31132 7626.6 -38758 -38758 2.1847 1.5176 -0.26213 42017 2023-02-23 08:20:46,558 INFO [main.py:643]
{rank 0/140} MD step = 23000 step time: 00:00:00.018311 Performance: 618.315 ns/day 0.039 hours/ns 35.782 steps/s 2023-02-23 08:20:59,738 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 4600 69.782 -30929 7648.2 -38577 -38577 2.2012 1.5225 -0.26001 43014 2023-02-23 08:21:09,102 INFO [main.py:643]
{rank 0/140} MD step = 23500 step time: 00:00:00.018324 Performance: 610.351 ns/day 0.039 hours/ns 35.321 steps/s 2023-02-23 08:21:12,576 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 4700 70.508 -30993 7727.8 -38721 -38721 2.218 1.5315 -0.26021 43952 2023-02-23 08:21:22,279 INFO [main.py:643]
{rank 0/140} MD step = 24000 step time: 00:00:00.018230 Performance: 611.231 ns/day 0.039 hours/ns 35.372 steps/s 2023-02-23 08:21:23,988 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 4800 70.116 -30911 7684.8 -38596 -38596 2.2365 1.534 -0.25859 44910 2023-02-23 08:21:33,271 INFO [main.py:643]
{rank 0/140} MD step = 24500 step time: 00:00:00.018285 Performance: 614.018 ns/day 0.039 hours/ns 35.533 steps/s 2023-02-23 08:21:46,752 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 4900 71.68 -30840 7856.2 -38696 -38696 2.2548 1.5385 -0.25632 45806 2023-02-23 08:21:55,976 INFO [main.py:643]
{rank 0/140} MD step = 25000 step time: 00:00:00.018291 Performance: 606.575 ns/day 0.040 hours/ns 35.103 steps/s 2023-02-23 08:21:56,508 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 5000 68.983 -31074 7560.6 -38635 -38635 2.2742 1.545 -0.25641 46760 2023-02-23 08:22:06,164 INFO [main.py:643]
{rank 0/140} MD step = 25500 step time: 00:00:00.018191 Performance: 609.980 ns/day 0.039 hours/ns 35.300 steps/s 2023-02-23 08:22:11,442 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 5100 70.125 -30987 7685.8 -38673 -38673 2.292 1.5536 -0.25786 47659 2023-02-23 08:22:20,594 INFO [main.py:643]
{rank 0/140} MD step = 26000 step time: 00:00:00.018349 Performance: 609.760 ns/day 0.039 hours/ns 35.287 steps/s 2023-02-23 08:22:25,274 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 70.264 -31002 7701 -38703 -38703 2.3081 1.5584 -0.25755 48585 2023-02-23 08:22:34,745 INFO [main.py:643]
{rank 0/140} MD step = 26500 step time: 00:00:00.018238 Performance: 609.775 ns/day 0.039 hours/ns 35.288 steps/s 2023-02-23 08:22:42,908 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 70.39 -31063 7714.8 -38778 -38778 2.3212 1.563 -0.25909 49424 2023-02-23 08:22:52,220 INFO [main.py:643]
{rank 0/140} MD step = 27000 step time: 00:00:00.018244 Performance: 607.152 ns/day 0.040 hours/ns 35.136 steps/s 2023-02-23 08:22:53,056 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 5400 68.522 -31220 7510.1 -38730 -38730 2.3387 1.5668 -0.25995 50384 2023-02-23 08:23:02,503 INFO [main.py:643]
{rank 0/140} MD step = 27500 step time: 00:00:00.018327 Performance: 610.230 ns/day 0.039 hours/ns 35.314 steps/s 2023-02-23 08:23:03,441 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 69.748 -31036 7644.5 -38680 -38680 2.3564 1.57 -0.26057 51279 2023-02-23 08:23:12,745 INFO [main.py:643]
{rank 0/140} MD step = 28000 step time: 00:00:00.018045 Performance: 613.259 ns/day 0.039 hours/ns 35.490 steps/s 2023-02-23 08:23:21,397 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 5600 70.126 -30893 7685.9 -38579 -38579 2.3782 1.5754 -0.26478 52165 2023-02-23 08:23:30,607 INFO [main.py:643]
{rank 0/140} MD step = 28500 step time: 00:00:00.018314 Performance: 610.391 ns/day 0.039 hours/ns 35.324 steps/s 2023-02-23 08:23:31,174 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 5700 70.221 -30987 7696.3 -38683 -38683 2.3975 1.5801 -0.26474 53011 2023-02-23 08:23:43,658 INFO [main.py:643]
{rank 0/140} MD step = 29000 step time: 00:00:00.018264 Performance: 611.213 ns/day 0.039 hours/ns 35.371 steps/s 2023-02-23 08:23:44,776 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 5800 70.764 -30905 7755.9 -38660 -38660 2.4078 1.5883 -0.25951 53938 2023-02-23 08:23:53,964 INFO [main.py:643]
{rank 0/140} MD step = 29500 step time: 00:00:00.018199 Performance: 614.032 ns/day 0.039 hours/ns 35.534 steps/s 2023-02-23 08:23:58,313 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 5900 70.254 -30968 7700 -38668 -38668 2.4235 1.5936 -0.26223 54865 2023-02-23 08:24:07,708 INFO [main.py:643]
{rank 0/140} MD step = 30000 step time: 00:00:00.018265 Performance: 614.270 ns/day 0.039 hours/ns 35.548 steps/s 2023-02-23 08:24:08,606 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 6000 70.845 -30771 7764.7 -38536 -38536 2.4369 1.6018 -0.26148 55840 2023-02-23 08:24:18,080 INFO [main.py:643]
{rank 0/140} MD step = 30500 step time: 00:00:00.018441 Performance: 616.926 ns/day 0.039 hours/ns 35.702 steps/s 2023-02-23 08:24:21,287 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 69.622 -30896 7630.7 -38527 -38527 2.4478 1.6101 -0.26681 56788 2023-02-23 08:24:30,562 INFO [main.py:643]
{rank 0/140} MD step = 31000 step time: 00:00:00.018274 Performance: 618.010 ns/day 0.039 hours/ns 35.764 steps/s 2023-02-23 08:24:42,767 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 6200 71.147 -30903 7797.8 -38701 -38701 2.4628 1.617 -0.26918 57672 2023-02-23 08:24:52,179 INFO [main.py:643]
{rank 0/140} MD step = 31500 step time: 00:00:00.018921 Performance: 612.697 ns/day 0.039 hours/ns 35.457 steps/s 2023-02-23 08:24:56,736 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 6300 69.879 -30957 7658.8 -38615 -38615 2.477 1.6206 -0.27024 58697 2023-02-23 08:25:05,967 INFO [main.py:643]
{rank 0/140} MD step = 32000 step time: 00:00:00.018288 Performance: 612.911 ns/day 0.039 hours/ns 35.469 steps/s 2023-02-23 08:25:10,846 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 6400 68.71 -31189 7530.7 -38720 -38720 2.4934 1.6256 -0.27076 59579 2023-02-23 08:25:20,684 INFO [main.py:643]
{rank 0/140} MD step = 32500 step time: 00:00:00.018153 Performance: 612.496 ns/day 0.039 hours/ns 35.445 steps/s 2023-02-23 08:25:32,739 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 6500 70.914 -30895 7772.3 -38667 -38667 2.5141 1.6273 -0.27255 60543 2023-02-23 08:25:41,935 INFO [main.py:643]
{rank 0/140} MD step = 33000 step time: 00:00:00.018452 Performance: 607.831 ns/day 0.039 hours/ns 35.175 steps/s 2023-02-23 08:25:42,803 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 6600 69.467 -31120 7613.6 -38734 -38734 2.529 1.6331 -0.27537 61518 2023-02-23 08:25:52,088 INFO [main.py:643]
{rank 0/140} MD step = 33500 step time: 00:00:00.020862 Performance: 610.434 ns/day 0.039 hours/ns 35.326 steps/s 2023-02-23 08:25:56,296 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 6700 70.849 -30962 7765.1 -38727 -38727 2.5448 1.6387 -0.27595 62456 2023-02-23 08:26:07,438 INFO [main.py:643]
{rank 0/140} MD step = 34000 step time: 00:00:00.018325 Performance: 609.677 ns/day 0.039 hours/ns 35.282 steps/s 2023-02-23 08:26:08,164 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 68.877 -31118 7549 -38667 -38667 2.559 1.6468 -0.27189 63369 2023-02-23 08:26:17,886 INFO [main.py:643]
{rank 0/140} MD step = 34500 step time: 00:00:00.018251 Performance: 612.007 ns/day 0.039 hours/ns 35.417 steps/s 2023-02-23 08:26:26,631 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 6900 70.082 -31051 7681 -38732 -38732 2.5764 1.6482 -0.27416 64271 2023-02-23 08:26:35,799 INFO [main.py:643]
{rank 0/140} MD step = 35000 step time: 00:00:00.018254 Performance: 609.666 ns/day 0.039 hours/ns 35.282 steps/s 2023-02-23 08:26:36,671 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 69.057 -31117 7568.7 -38686 -38686 2.5899 1.6539 -0.27257 65212 2023-02-23 08:26:46,038 INFO [main.py:643]
{rank 0/140} MD step = 35500 step time: 00:00:00.018321 Performance: 612.058 ns/day 0.039 hours/ns 35.420 steps/s 2023-02-23 08:26:49,627 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 7100 69.03 -31182 7565.8 -38748 -38748 2.6042 1.6585 -0.27407 66077 2023-02-23 08:26:59,047 INFO [main.py:643]
{rank 0/140} MD step = 36000 step time: 00:00:00.018288 Performance: 612.726 ns/day 0.039 hours/ns 35.459 steps/s 2023-02-23 08:27:00,080 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 7200 70.4 -30903 7716 -38619 -38619 2.6205 1.6631 -0.28155 67019 2023-02-23 08:27:09,249 INFO [main.py:643]
{rank 0/140} MD step = 36500 step time: 00:00:00.018366 Performance: 615.055 ns/day 0.039 hours/ns 35.593 steps/s 2023-02-23 08:27:10,297 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 7300 70.189 -31075 7692.8 -38768 -38768 2.6343 1.6691 -0.28452 67994 2023-02-23 08:27:19,502 INFO [main.py:643]
{rank 0/140} MD step = 37000 step time: 00:00:00.018345 Performance: 617.308 ns/day 0.039 hours/ns 35.724 steps/s 2023-02-23 08:27:20,356 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 7400 69.091 -31117 7572.4 -38690 -38690 2.6511 1.6701 -0.28438 68993 2023-02-23 08:27:29,778 INFO [main.py:643]
{rank 0/140} MD step = 37500 step time: 00:00:00.018386 Performance: 619.504 ns/day 0.039 hours/ns 35.851 steps/s 2023-02-23 08:27:30,823 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 7500 70.279 -30953 7702.7 -38656 -38656 2.6676 1.6769 -0.28661 69948 2023-02-23 08:27:40,013 INFO [main.py:643]
{rank 0/140} MD step = 38000 step time: 00:00:00.018106 Performance: 621.681 ns/day 0.039 hours/ns 35.977 steps/s 2023-02-23 08:27:40,567 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 70.05 -30984 7677.6 -38662 -38662 2.6811 1.6841 -0.28586 70903 2023-02-23 08:27:50,242 INFO [main.py:643]
{rank 0/140} MD step = 38500 step time: 00:00:00.018347 Performance: 623.819 ns/day 0.038 hours/ns 36.101 steps/s 2023-02-23 08:27:54,801 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 69.246 -31063 7589.4 -38653 -38653 2.6985 1.6941 -0.28524 71846 2023-02-23 08:28:03,980 INFO [main.py:643]
{rank 0/140} MD step = 39000 step time: 00:00:00.018361 Performance: 623.884 ns/day 0.038 hours/ns 36.104 steps/s 2023-02-23 08:28:07,164 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 7800 70.233 -30932 7697.7 -38629 -38629 2.7112 1.7039 -0.28131 72740 2023-02-23 08:28:16,810 INFO [main.py:643]
{rank 0/140} MD step = 39500 step time: 00:00:00.018381 Performance: 624.465 ns/day 0.038 hours/ns 36.138 steps/s 2023-02-23 08:28:17,689 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 7900 70.976 -30822 7779 -38601 -38601 2.7254 1.7087 -0.28183 73644 2023-02-23 08:28:27,119 INFO [main.py:643]
{rank 0/140} MD step = 40000 step time: 00:00:00.018225 Performance: 626.461 ns/day 0.038 hours/ns 36.254 steps/s 2023-02-23 08:28:27,856 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 8000 69.87 -30970 7657.8 -38628 -38628 2.7378 1.7168 -0.28103 74585 2023-02-23 08:28:37,327 INFO [main.py:643]
{rank 0/140} MD step = 40500 step time: 00:00:00.018310 Performance: 628.478 ns/day 0.038 hours/ns 36.370 steps/s 2023-02-23 08:28:38,382 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 69.567 -31325 7624.6 -38950 -38950 2.7515 1.7181 -0.28204 75446 2023-02-23 08:28:47,535 INFO [main.py:643]
{rank 0/140} MD step = 41000 step time: 00:00:00.018276 Performance: 630.457 ns/day 0.038 hours/ns 36.485 steps/s 2023-02-23 08:28:52,272 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 8200 70.301 -30885 7705 -38590 -38590 2.7689 1.7206 -0.28295 76461 2023-02-23 08:29:01,703 INFO [main.py:643]
{rank 0/140} MD step = 41500 step time: 00:00:00.018226 Performance: 630.200 ns/day 0.038 hours/ns 36.470 steps/s 2023-02-23 08:29:02,779 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 8300 69.125 -31200 7576.2 -38776 -38776 2.7803 1.7264 -0.28031 77342 2023-02-23 08:29:11,981 INFO [main.py:643]
{rank 0/140} MD step = 42000 step time: 00:00:00.018304 Performance: 632.084 ns/day 0.038 hours/ns 36.579 steps/s 2023-02-23 08:29:13,750 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 8400 69.837 -30879 7654.2 -38533 -38533 2.7949 1.7318 -0.28784 78323 2023-02-23 08:29:23,053 INFO [main.py:643]
{rank 0/140} MD step = 42500 step time: 00:00:00.018289 Performance: 633.500 ns/day 0.038 hours/ns 36.661 steps/s 2023-02-23 08:29:24,203 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 68.988 -31062 7561.2 -38623 -38623 2.8091 1.738 -0.28946 79217 2023-02-23 08:29:33,472 INFO [main.py:643]
{rank 0/140} MD step = 43000 step time: 00:00:00.018121 Performance: 635.243 ns/day 0.038 hours/ns 36.762 steps/s 2023-02-23 08:29:34,399 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 8600 69.098 -31166 7573.3 -38739 -38739 2.823 1.7453 -0.28904 80154 2023-02-23 08:29:43,980 INFO [main.py:643]
{rank 0/140} MD step = 43500 step time: 00:00:00.018227 Performance: 636.908 ns/day 0.038 hours/ns 36.858 steps/s 2023-02-23 08:29:44,832 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 8700 69.786 -31016 7648.6 -38664 -38664 2.8403 1.7522 -0.28938 81095 2023-02-23 08:29:54,574 INFO [main.py:643]
{rank 0/140} MD step = 44000 step time: 00:00:00.029277 Performance: 638.497 ns/day 0.038 hours/ns 36.950 steps/s 2023-02-23 08:29:55,685 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 8800 68.324 -31225 7488.3 -38714 -38714 2.8525 1.7554 -0.28995 81996 2023-02-23 08:30:04,919 INFO [main.py:643]
{rank 0/140} MD step = 44500 step time: 00:00:00.018336 Performance: 640.191 ns/day 0.037 hours/ns 37.048 steps/s 2023-02-23 08:30:05,535 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 70.208 -30829 7694.8 -38524 -38524 2.8649 1.76 -0.28743 82916 2023-02-23 08:30:15,203 INFO [main.py:643]
{rank 0/140} MD step = 45000 step time: 00:00:00.018376 Performance: 641.889 ns/day 0.037 hours/ns 37.146 steps/s 2023-02-23 08:30:16,394 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 9000 70.517 -30944 7728.7 -38672 -38672 2.8797 1.7701 -0.28757 83845 2023-02-23 08:30:25,582 INFO [main.py:643]
{rank 0/140} MD step = 45500 step time: 00:00:00.018410 Performance: 643.507 ns/day 0.037 hours/ns 37.240 steps/s 2023-02-23 08:30:26,135 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 9100 70.126 -31124 7685.9 -38810 -38810 2.8914 1.7726 -0.29202 84751 2023-02-23 08:30:36,049 INFO [main.py:643]
{rank 0/140} MD step = 46000 step time: 00:00:00.018214 Performance: 645.053 ns/day 0.037 hours/ns 37.329 steps/s 2023-02-23 08:30:37,233 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 70.797 -31005 7759.4 -38765 -38765 2.9017 1.7799 -0.29674 85627 2023-02-23 08:30:46,416 INFO [main.py:643]
{rank 0/140} MD step = 46500 step time: 00:00:00.018137 Performance: 646.625 ns/day 0.037 hours/ns 37.420 steps/s 2023-02-23 08:30:49,991 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 9300 69.294 -31146 7594.7 -38741 -38741 2.9135 1.7838 -0.29836 86608 2023-02-23 08:31:03,657 INFO [main.py:643]
{rank 0/140} MD step = 47000 step time: 00:00:00.018298 Performance: 644.634 ns/day 0.037 hours/ns 37.305 steps/s 2023-02-23 08:31:04,773 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 9400 70.454 -30931 7721.9 -38653 -38653 2.9312 1.7875 -0.30127 87587 2023-02-23 08:31:13,930 INFO [main.py:643]
{rank 0/140} MD step = 47500 step time: 00:00:00.018224 Performance: 646.222 ns/day 0.037 hours/ns 37.397 steps/s 2023-02-23 08:31:14,997 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 69.161 -31068 7580.1 -38648 -38648 2.9525 1.7933 -0.3027 88535 2023-02-23 08:31:24,174 INFO [main.py:643]
{rank 0/140} MD step = 48000 step time: 00:00:00.018189 Performance: 647.800 ns/day 0.037 hours/ns 37.488 steps/s 2023-02-23 08:31:28,831 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 70.628 -31069 7741 -38810 -38810 2.9694 1.8001 -0.29884 89519 2023-02-23 08:31:39,306 INFO [main.py:643]
{rank 0/140} MD step = 48500 step time: 00:00:00.018183 Performance: 646.902 ns/day 0.037 hours/ns 37.436 steps/s 2023-02-23 08:31:40,419 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 9700 70.638 -30910 7742 -38652 -38652 2.9815 1.8059 -0.29824 90444 2023-02-23 08:31:49,666 INFO [main.py:643]
{rank 0/140} MD step = 49000 step time: 00:00:00.018310 Performance: 648.386 ns/day 0.037 hours/ns 37.522 steps/s 2023-02-23 08:31:50,436 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 9800 69.51 -31015 7618.4 -38633 -38633 2.993 1.8145 -0.29745 91410 2023-02-23 08:31:59,963 INFO [main.py:643]
{rank 0/140} MD step = 49500 step time: 00:00:00.018316 Performance: 649.878 ns/day 0.037 hours/ns 37.609 steps/s 2023-02-23 08:32:03,782 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 9900 70.359 -30937 7711.4 -38648 -38648 3.0074 1.8218 -0.30322 92332 2023-02-23 08:32:12,968 INFO [main.py:643]
{rank 0/140} MD step = 50000 step time: 00:00:00.019077 Performance: 650.020 ns/day 0.037 hours/ns 37.617 steps/s 2023-02-23 08:32:13,839 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 10000 71.079 -30808 7790.4 -38598 -38598 3.0207 1.8295 -0.30532 93248 2023-02-23 08:32:23,157 INFO [main.py:643]
{rank 0/140} MD step = 50500 step time: 00:00:00.018248 Performance: 651.526 ns/day 0.037 hours/ns 37.704 steps/s 2023-02-23 08:32:23,714 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 10100 70.577 -31040 7735.4 -38776 -38776 3.0352 1.8371 -0.30897 94242 2023-02-23 08:32:33,335 INFO [main.py:643]
{rank 0/140} MD step = 51000 step time: 00:00:00.018065 Performance: 653.014 ns/day 0.037 hours/ns 37.790 steps/s 2023-02-23 08:32:34,429 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 10200 70.323 -30821 7707.5 -38529 -38529 3.0483 1.8438 -0.31033 95171 2023-02-23 08:32:43,600 INFO [main.py:643]
{rank 0/140} MD step = 51500 step time: 00:00:00.018260 Performance: 654.439 ns/day 0.037 hours/ns 37.873 steps/s 2023-02-23 08:32:44,165 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 69.681 -31096 7637.1 -38733 -38733 3.0694 1.8537 -0.31022 96100 2023-02-23 08:32:53,778 INFO [main.py:643]
{rank 0/140} MD step = 52000 step time: 00:00:00.018246 Performance: 655.883 ns/day 0.037 hours/ns 37.956 steps/s 2023-02-23 08:32:57,419 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 10400 69.631 -31123 7631.6 -38755 -38755 3.0785 1.8589 -0.31345 97058 2023-02-23 08:33:06,809 INFO [main.py:643]
{rank 0/140} MD step = 52500 step time: 00:00:00.018231 Performance: 655.950 ns/day 0.037 hours/ns 37.960 steps/s 2023-02-23 08:33:07,920 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 10500 69.877 -30912 7658.7 -38571 -38571 3.0913 1.8638 -0.31414 98033 2023-02-23 08:33:17,076 INFO [main.py:643]
{rank 0/140} MD step = 53000 step time: 00:00:00.018389 Performance: 657.318 ns/day 0.037 hours/ns 38.039 steps/s 2023-02-23 08:33:20,725 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 69.686 -31130 7637.7 -38767 -38767 3.1061 1.8718 -0.31556 98912 2023-02-23 08:33:30,342 INFO [main.py:643]
{rank 0/140} MD step = 53500 step time: 00:00:00.018219 Performance: 657.261 ns/day 0.037 hours/ns 38.036 steps/s 2023-02-23 08:33:31,489 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 10700 69.557 -31062 7623.6 -38686 -38686 3.1201 1.8794 -0.31938 99929 2023-02-23 08:33:40,679 INFO [main.py:643]
{rank 0/140} MD step = 54000 step time: 00:00:00.018316 Performance: 658.564 ns/day 0.036 hours/ns 38.111 steps/s 2023-02-23 08:33:44,212 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 10800 69.959 -30979 7667.6 -38647 -38647 3.1373 1.8852 -0.31827 1.0088e+05 2023-02-23 08:33:53,459 INFO [main.py:643]
{rank 0/140} MD step = 54500 step time: 00:00:00.018169 Performance: 658.720 ns/day 0.036 hours/ns 38.120 steps/s 2023-02-23 08:33:54,716 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 69.621 -31126 7630.5 -38756 -38756 3.1516 1.8929 -0.31777 1.0176e+05 2023-02-23 08:34:03,913 INFO [main.py:643]
{rank 0/140} MD step = 55000 step time: 00:00:00.018169 Performance: 659.938 ns/day 0.036 hours/ns 38.191 steps/s 2023-02-23 08:34:04,721 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 11000 70.088 -31052 7681.7 -38734 -38734 3.1657 1.8968 -0.32086 1.0271e+05 2023-02-23 08:34:14,218 INFO [main.py:643]
{rank 0/140} MD step = 55500 step time: 00:00:00.018255 Performance: 661.206 ns/day 0.036 hours/ns 38.264 steps/s 2023-02-23 08:34:14,893 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 70.436 -30872 7719.9 -38592 -38592 3.1816 1.9025 -0.31984 1.0361e+05 2023-02-23 08:34:24,639 INFO [main.py:643]
{rank 0/140} MD step = 56000 step time: 00:00:00.018930 Performance: 662.404 ns/day 0.036 hours/ns 38.334 steps/s 2023-02-23 08:34:25,738 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 11200 69.632 -30944 7631.7 -38575 -38575 3.1975 1.9058 -0.32312 1.0453e+05 2023-02-23 08:34:34,878 INFO [main.py:643]
{rank 0/140} MD step = 56500 step time: 00:00:00.018246 Performance: 663.666 ns/day 0.036 hours/ns 38.407 steps/s 2023-02-23 08:34:35,403 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 71.43 -30762 7828.8 -38591 -38591 3.2149 1.9123 -0.32769 1.0545e+05 2023-02-23 08:34:45,053 INFO [main.py:643]
{rank 0/140} MD step = 57000 step time: 00:00:00.018227 Performance: 664.940 ns/day 0.036 hours/ns 38.480 steps/s 2023-02-23 08:34:46,064 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 11400 70.888 -30800 7769.4 -38569 -38569 3.2333 1.9209 -0.3295 1.0639e+05 2023-02-23 08:34:55,199 INFO [main.py:643]
{rank 0/140} MD step = 57500 step time: 00:00:00.018173 Performance: 666.210 ns/day 0.036 hours/ns 38.554 steps/s 2023-02-23 08:34:56,285 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 11500 69.438 -31085 7610.5 -38696 -38696 3.2442 1.9302 -0.32922 1.0736e+05 2023-02-23 08:35:05,440 INFO [main.py:643]
{rank 0/140} MD step = 58000 step time: 00:00:00.018268 Performance: 667.420 ns/day 0.036 hours/ns 38.624 steps/s 2023-02-23 08:35:14,597 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 70.187 -31090 7692.6 -38783 -38783 3.2588 1.9368 -0.33175 1.0827e+05 2023-02-23 08:35:24,091 INFO [main.py:643]
{rank 0/140} MD step = 58500 step time: 00:00:00.018177 Performance: 664.915 ns/day 0.036 hours/ns 38.479 steps/s 2023-02-23 08:35:24,652 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 69.632 -31026 7631.8 -38658 -38658 3.2712 1.9412 -0.33293 1.0925e+05 2023-02-23 08:35:34,351 INFO [main.py:643]
{rank 0/140} MD step = 59000 step time: 00:00:00.018246 Performance: 666.103 ns/day 0.036 hours/ns 38.548 steps/s 2023-02-23 08:35:35,496 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 11800 68.546 -31309 7512.7 -38822 -38822 3.2847 1.9491 -0.33179 1.1021e+05 2023-02-23 08:35:44,733 INFO [main.py:643]
{rank 0/140} MD step = 59500 step time: 00:00:00.018303 Performance: 667.222 ns/day 0.036 hours/ns 38.612 steps/s 2023-02-23 08:35:45,808 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 11900 71.003 -30845 7782 -38627 -38627 3.3004 1.9578 -0.33452 1.1117e+05 2023-02-23 08:35:55,044 INFO [main.py:643]
{rank 0/140} MD step = 60000 step time: 00:00:00.018248 Performance: 668.357 ns/day 0.036 hours/ns 38.678 steps/s 2023-02-23 08:35:56,185 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 68.621 -31264 7520.9 -38785 -38785 3.3144 1.9635 -0.33781 1.1201e+05 2023-02-23 08:36:05,336 INFO [main.py:643]
{rank 0/140} MD step = 60500 step time: 00:00:00.018963 Performance: 669.485 ns/day 0.036 hours/ns 38.743 steps/s 2023-02-23 08:36:05,961 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 12100 68.908 -31117 7552.4 -38670 -38670 3.3249 1.968 -0.34064 1.1295e+05 2023-02-23 08:36:15,712 INFO [main.py:643]
{rank 0/140} MD step = 61000 step time: 00:00:00.020021 Performance: 670.562 ns/day 0.036 hours/ns 38.806 steps/s 2023-02-23 08:36:16,827 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 12200 69.845 -31022 7655.1 -38677 -38677 3.3355 1.9798 -0.34587 1.1388e+05 2023-02-23 08:36:25,959 INFO [main.py:643]
{rank 0/140} MD step = 61500 step time: 00:00:00.018102 Performance: 671.680 ns/day 0.036 hours/ns 38.870 steps/s 2023-02-23 08:36:27,007 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 12300 69.576 -31096 7625.6 -38721 -38721 3.3488 1.9835 -0.34223 1.1491e+05 2023-02-23 08:36:36,135 INFO [main.py:643]
{rank 0/140} MD step = 62000 step time: 00:00:00.017953 Performance: 672.814 ns/day 0.036 hours/ns 38.936 steps/s 2023-02-23 08:36:37,354 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 12400 69.949 -30968 7666.5 -38635 -38635 3.3563 1.9933 -0.34589 1.1589e+05 2023-02-23 08:36:46,639 INFO [main.py:643]
{rank 0/140} MD step = 62500 step time: 00:00:00.018186 Performance: 673.795 ns/day 0.036 hours/ns 38.993 steps/s 2023-02-23 08:36:51,422 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 12500 70.57 -30903 7734.5 -38637 -38637 3.3713 1.9994 -0.34749 1.1685e+05 2023-02-23 08:37:00,805 INFO [main.py:643]
{rank 0/140} MD step = 63000 step time: 00:00:00.018034 Performance: 673.235 ns/day 0.036 hours/ns 38.960 steps/s 2023-02-23 08:37:08,794 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 12600 69.426 -31004 7609.2 -38613 -38613 3.3864 2.0054 -0.34998 1.1779e+05 2023-02-23 08:37:17,926 INFO [main.py:643]
{rank 0/140} MD step = 63500 step time: 00:00:00.018152 Performance: 671.469 ns/day 0.036 hours/ns 38.858 steps/s 2023-02-23 08:37:33,850 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 12700 70.125 -30794 7685.7 -38480 -38480 3.3978 2.013 -0.35344 1.188e+05 2023-02-23 08:37:43,108 INFO [main.py:643]
{rank 0/140} MD step = 64000 step time: 00:00:00.018487 Performance: 666.486 ns/day 0.036 hours/ns 38.570 steps/s 2023-02-23 08:37:51,716 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 12800 69.657 -30996 7634.4 -38631 -38631 3.4154 2.0164 -0.36019 1.1972e+05 2023-02-23 08:38:00,890 INFO [main.py:643]
{rank 0/140} MD step = 64500 step time: 00:00:00.018204 Performance: 664.571 ns/day 0.036 hours/ns 38.459 steps/s 2023-02-23 08:38:17,639 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 12900 70.279 -30918 7702.7 -38621 -38621 3.4315 2.0212 -0.36259 1.2066e+05 2023-02-23 08:38:26,777 INFO [main.py:643]
{rank 0/140} MD step = 65000 step time: 00:00:00.018277 Performance: 659.542 ns/day 0.036 hours/ns 38.168 steps/s 2023-02-23 08:38:27,870 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 13000 70.575 -30892 7735.1 -38627 -38627 3.4461 2.0308 -0.36929 1.216e+05 2023-02-23 08:38:37,011 INFO [main.py:643]
{rank 0/140} MD step = 65500 step time: 00:00:00.018470 Performance: 660.646 ns/day 0.036 hours/ns 38.232 steps/s 2023-02-23 08:38:49,422 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 13100 69.589 -31125 7627 -38752 -38752 3.4626 2.0402 -0.37153 1.2253e+05 2023-02-23 08:38:58,565 INFO [main.py:643]
{rank 0/140} MD step = 66000 step time: 00:00:00.018173 Performance: 657.418 ns/day 0.037 hours/ns 38.045 steps/s 2023-02-23 08:39:06,063 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 70.845 -30990 7764.7 -38755 -38755 3.475 2.0467 -0.37344 1.2353e+05 2023-02-23 08:39:19,824 INFO [main.py:643]
{rank 0/140} MD step = 66500 step time: 00:00:00.018251 Performance: 654.379 ns/day 0.037 hours/ns 37.869 steps/s 2023-02-23 08:39:23,250 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 70.518 -30976 7728.8 -38705 -38705 3.4906 2.0507 -0.3705 1.245e+05 2023-02-23 08:39:32,436 INFO [main.py:643]
{rank 0/140} MD step = 67000 step time: 00:00:00.018318 Performance: 654.598 ns/day 0.037 hours/ns 37.882 steps/s 2023-02-23 08:39:36,720 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 13400 70.179 -30910 7691.7 -38602 -38602 3.4998 2.0594 -0.37127 1.2545e+05 2023-02-23 08:39:45,901 INFO [main.py:643]
{rank 0/140} MD step = 67500 step time: 00:00:00.018167 Performance: 654.500 ns/day 0.037 hours/ns 37.876 steps/s 2023-02-23 08:39:49,732 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 68.829 -31048 7543.7 -38592 -38592 3.5152 2.0667 -0.37669 1.2636e+05 2023-02-23 08:39:58,985 INFO [main.py:643]
{rank 0/140} MD step = 68000 step time: 00:00:00.018273 Performance: 654.543 ns/day 0.037 hours/ns 37.879 steps/s 2023-02-23 08:40:10,588 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 13600 70.97 -30930 7778.4 -38708 -38708 3.5298 2.0678 -0.37399 1.2725e+05 2023-02-23 08:40:20,426 INFO [main.py:643]
{rank 0/140} MD step = 68500 step time: 00:00:00.018373 Performance: 651.574 ns/day 0.037 hours/ns 37.707 steps/s 2023-02-23 08:40:21,122 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 70.378 -30864 7713.6 -38577 -38577 3.5481 2.0757 -0.37844 1.2821e+05 2023-02-23 08:40:30,678 INFO [main.py:643]
{rank 0/140} MD step = 69000 step time: 00:00:00.018088 Performance: 652.647 ns/day 0.037 hours/ns 37.769 steps/s 2023-02-23 08:40:31,643 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 13800 70.494 -30944 7726.3 -38670 -38670 3.5625 2.0848 -0.38101 1.2915e+05 2023-02-23 08:40:40,976 INFO [main.py:643]
{rank 0/140} MD step = 69500 step time: 00:00:00.018306 Performance: 653.691 ns/day 0.037 hours/ns 37.829 steps/s 2023-02-23 08:40:41,892 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 69.044 -31091 7567.3 -38658 -38658 3.5768 2.0874 -0.38128 1.3011e+05 2023-02-23 08:40:51,179 INFO [main.py:643]
{rank 0/140} MD step = 70000 step time: 00:00:00.018184 Performance: 654.758 ns/day 0.037 hours/ns 37.891 steps/s 2023-02-23 08:40:56,313 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 70.437 -30933 7719.9 -38653 -38653 3.5891 2.0929 -0.38255 1.3108e+05 2023-02-23 08:41:05,797 INFO [main.py:643]
{rank 0/140} MD step = 70500 step time: 00:00:00.018222 Performance: 654.258 ns/day 0.037 hours/ns 37.862 steps/s 2023-02-23 08:41:10,921 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 14100 69.534 -31017 7621.1 -38638 -38638 3.6044 2.098 -0.38536 1.3203e+05 2023-02-23 08:41:21,014 INFO [main.py:643]
{rank 0/140} MD step = 71000 step time: 00:00:00.018278 Performance: 653.557 ns/day 0.037 hours/ns 37.822 steps/s 2023-02-23 08:41:21,875 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 14200 70.772 -30881 7756.7 -38638 -38638 3.6183 2.107 -0.387 1.3298e+05 2023-02-23 08:41:31,185 INFO [main.py:643]
{rank 0/140} MD step = 71500 step time: 00:00:00.018281 Performance: 654.612 ns/day 0.037 hours/ns 37.883 steps/s 2023-02-23 08:41:34,552 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 14300 69.497 -31059 7617 -38676 -38676 3.6322 2.1142 -0.38676 1.3397e+05 2023-02-23 08:41:43,725 INFO [main.py:643]
{rank 0/140} MD step = 72000 step time: 00:00:00.018186 Performance: 654.839 ns/day 0.037 hours/ns 37.896 steps/s 2023-02-23 08:41:56,196 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 14400 70.553 -30945 7732.7 -38677 -38677 3.6463 2.1189 -0.38978 1.3496e+05 2023-02-23 08:42:05,374 INFO [main.py:643]
{rank 0/140} MD step = 72500 step time: 00:00:00.018193 Performance: 651.958 ns/day 0.037 hours/ns 37.729 steps/s 2023-02-23 08:42:12,893 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 14500 70.213 -30961 7695.4 -38656 -38656 3.6586 2.1253 -0.39027 1.3591e+05 2023-02-23 08:42:22,427 INFO [main.py:643]
{rank 0/140} MD step = 73000 step time: 00:00:00.018064 Performance: 650.680 ns/day 0.037 hours/ns 37.655 steps/s 2023-02-23 08:42:26,665 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 14600 71.564 -30897 7843.5 -38740 -38740 3.6686 2.1323 -0.39158 1.3684e+05 2023-02-23 08:42:35,741 INFO [main.py:643]
{rank 0/140} MD step = 73500 step time: 00:00:00.018190 Performance: 650.668 ns/day 0.037 hours/ns 37.654 steps/s 2023-02-23 08:42:43,607 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 14700 70.825 -30787 7762.5 -38549 -38549 3.6771 2.14 -0.39269 1.3778e+05 2023-02-23 08:42:53,035 INFO [main.py:643]
{rank 0/140} MD step = 74000 step time: 00:00:00.018102 Performance: 649.341 ns/day 0.037 hours/ns 37.578 steps/s 2023-02-23 08:43:04,747 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 14800 69.457 -30936 7612.6 -38548 -38548 3.6838 2.1416 -0.39035 1.3874e+05 2023-02-23 08:43:13,862 INFO [main.py:643]
{rank 0/140} MD step = 74500 step time: 00:00:00.018129 Performance: 646.887 ns/day 0.037 hours/ns 37.436 steps/s 2023-02-23 08:43:17,674 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 69.101 -31137 7573.5 -38710 -38710 3.6959 2.1524 -0.39038 1.3964e+05 2023-02-23 08:43:26,934 INFO [main.py:643]
{rank 0/140} MD step = 75000 step time: 00:00:00.018148 Performance: 646.979 ns/day 0.037 hours/ns 37.441 steps/s 2023-02-23 08:43:27,534 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 15000 70.487 -30952 7725.4 -38677 -38677 3.7128 2.1562 -0.39436 1.4058e+05 2023-02-23 08:43:37,143 INFO [main.py:643]
{rank 0/140} MD step = 75500 step time: 00:00:00.018113 Performance: 647.990 ns/day 0.037 hours/ns 37.499 steps/s 2023-02-23 08:43:45,255 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 15100 69.887 -30975 7659.7 -38635 -38635 3.7273 2.1544 -0.39789 1.4153e+05 2023-02-23 08:43:54,388 INFO [main.py:643]
{rank 0/140} MD step = 76000 step time: 00:00:00.018255 Performance: 646.742 ns/day 0.037 hours/ns 37.427 steps/s 2023-02-23 08:43:58,508 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 15200 68.793 -30975 7539.8 -38514 -38514 3.742 2.1626 -0.39923 1.425e+05 2023-02-23 08:44:07,632 INFO [main.py:643]
{rank 0/140} MD step = 76500 step time: 00:00:00.019158 Performance: 646.778 ns/day 0.037 hours/ns 37.429 steps/s 2023-02-23 08:44:20,193 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 15300 69.242 -31004 7589 -38593 -38593 3.7556 2.1656 -0.39872 1.4339e+05 2023-02-23 08:44:29,350 INFO [main.py:643]
{rank 0/140} MD step = 77000 step time: 00:00:00.018257 Performance: 644.161 ns/day 0.037 hours/ns 37.278 steps/s 2023-02-23 08:44:30,391 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 15400 69.267 -31103 7591.8 -38694 -38694 3.7662 2.1715 -0.39724 1.443e+05 2023-02-23 08:44:39,493 INFO [main.py:643]
{rank 0/140} MD step = 77500 step time: 00:00:00.018852 Performance: 645.175 ns/day 0.037 hours/ns 37.337 steps/s 2023-02-23 08:44:40,512 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 15500 70.356 -30925 7711.1 -38636 -38636 3.7785 2.1798 -0.40094 1.4522e+05 2023-02-23 08:44:49,716 INFO [main.py:643]
{rank 0/140} MD step = 78000 step time: 00:00:00.018143 Performance: 646.156 ns/day 0.037 hours/ns 37.393 steps/s 2023-02-23 08:44:59,252 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 71.312 -31002 7815.8 -38817 -38817 3.7893 2.1854 -0.39961 1.462e+05 2023-02-23 08:45:08,981 INFO [main.py:643]
{rank 0/140} MD step = 78500 step time: 00:00:00.018235 Performance: 644.347 ns/day 0.037 hours/ns 37.289 steps/s 2023-02-23 08:45:09,573 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 70.481 -30961 7724.8 -38686 -38686 3.7979 2.1924 -0.40002 1.4713e+05 2023-02-23 08:45:27,109 INFO [main.py:643]
{rank 0/140} MD step = 79000 step time: 00:00:00.018231 Performance: 642.914 ns/day 0.037 hours/ns 37.206 steps/s 2023-02-23 08:45:31,322 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 15800 70.558 -30957 7733.2 -38690 -38690 3.8094 2.1985 -0.40505 1.4809e+05 2023-02-23 08:45:40,729 INFO [main.py:643]
{rank 0/140} MD step = 79500 step time: 00:00:00.018094 Performance: 642.860 ns/day 0.037 hours/ns 37.203 steps/s 2023-02-23 08:45:41,723 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 15900 70.115 -30994 7684.7 -38679 -38679 3.8194 2.2053 -0.40715 1.4899e+05 2023-02-23 08:45:50,898 INFO [main.py:643]
{rank 0/140} MD step = 80000 step time: 00:00:00.018085 Performance: 643.839 ns/day 0.037 hours/ns 37.259 steps/s 2023-02-23 08:45:58,945 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 16000 69.44 -31182 7610.7 -38793 -38793 3.8304 2.2113 -0.40753 1.4988e+05 2023-02-23 08:46:08,066 INFO [main.py:643]
{rank 0/140} MD step = 80500 step time: 00:00:00.018214 Performance: 642.724 ns/day 0.037 hours/ns 37.195 steps/s 2023-02-23 08:46:12,198 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 16100 69.749 -31075 7644.6 -38719 -38719 3.8427 2.217 -0.41081 1.5077e+05 2023-02-23 08:46:21,366 INFO [main.py:643]
{rank 0/140} MD step = 81000 step time: 00:00:00.018104 Performance: 642.766 ns/day 0.037 hours/ns 37.197 steps/s 2023-02-23 08:46:24,489 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 16200 69.766 -31145 7646.5 -38792 -38792 3.8559 2.2221 -0.41397 1.5172e+05 2023-02-23 08:46:33,999 INFO [main.py:643]
{rank 0/140} MD step = 81500 step time: 00:00:00.018121 Performance: 643.004 ns/day 0.037 hours/ns 37.211 steps/s 2023-02-23 08:46:37,319 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 16300 69.64 -31115 7632.6 -38748 -38748 3.8703 2.2258 -0.41937 1.5268e+05 2023-02-23 08:46:50,495 INFO [main.py:643]
{rank 0/140} MD step = 82000 step time: 00:00:00.018069 Performance: 642.112 ns/day 0.037 hours/ns 37.159 steps/s 2023-02-23 08:46:54,958 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 69.474 -31044 7614.4 -38658 -38658 3.8814 2.229 -0.41751 1.5357e+05 2023-02-23 08:47:04,123 INFO [main.py:643]
{rank 0/140} MD step = 82500 step time: 00:00:00.018213 Performance: 642.063 ns/day 0.037 hours/ns 37.156 steps/s 2023-02-23 08:47:16,283 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 69.291 -31058 7594.3 -38653 -38653 3.8954 2.2346 -0.41969 1.5447e+05 2023-02-23 08:47:25,672 INFO [main.py:643]
{rank 0/140} MD step = 83000 step time: 00:00:00.018286 Performance: 639.745 ns/day 0.038 hours/ns 37.022 steps/s 2023-02-23 08:47:26,489 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 69.917 -31113 7663 -38776 -38776 3.9074 2.2391 -0.42228 1.5541e+05 2023-02-23 08:47:35,897 INFO [main.py:643]
{rank 0/140} MD step = 83500 step time: 00:00:00.018170 Performance: 640.677 ns/day 0.037 hours/ns 37.076 steps/s 2023-02-23 08:47:43,803 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 70.792 -30984 7758.9 -38743 -38743 3.919 2.2451 -0.42707 1.5632e+05 2023-02-23 08:47:53,105 INFO [main.py:643]
{rank 0/140} MD step = 84000 step time: 00:00:00.018230 Performance: 639.626 ns/day 0.038 hours/ns 37.015 steps/s 2023-02-23 08:47:56,571 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 16800 69.549 -31169 7622.7 -38792 -38792 3.9362 2.2517 -0.42688 1.5726e+05 2023-02-23 08:48:18,905 INFO [main.py:643]
{rank 0/140} MD step = 84500 step time: 00:00:00.018123 Performance: 636.200 ns/day 0.038 hours/ns 36.817 steps/s 2023-02-23 08:48:27,445 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 16900 69.39 -31029 7605.2 -38634 -38634 3.9478 2.2585 -0.42684 1.5821e+05 2023-02-23 08:48:36,615 INFO [main.py:643]
{rank 0/140} MD step = 85000 step time: 00:00:00.018242 Performance: 635.064 ns/day 0.038 hours/ns 36.751 steps/s 2023-02-23 08:48:37,162 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 68.847 -31134 7545.8 -38680 -38680 3.962 2.2606 -0.42763 1.5912e+05 2023-02-23 08:48:50,982 INFO [main.py:643]
{rank 0/140} MD step = 85500 step time: 00:00:00.018019 Performance: 634.857 ns/day 0.038 hours/ns 36.739 steps/s 2023-02-23 08:49:03,532 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 17100 70.011 -30933 7673.2 -38606 -38606 3.9703 2.2693 -0.42574 1.6008e+05 2023-02-23 08:49:12,636 INFO [main.py:643]
{rank 0/140} MD step = 86000 step time: 00:00:00.018135 Performance: 632.682 ns/day 0.038 hours/ns 36.614 steps/s 2023-02-23 08:49:29,129 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 70.333 -31057 7708.6 -38765 -38765 3.9835 2.2778 -0.42387 1.6101e+05 2023-02-23 08:49:38,238 INFO [main.py:643]
{rank 0/140} MD step = 86500 step time: 00:00:00.018257 Performance: 629.499 ns/day 0.038 hours/ns 36.429 steps/s 2023-02-23 08:49:39,048 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 17300 69.68 -31080 7637 -38717 -38717 3.9943 2.2817 -0.42359 1.6196e+05 2023-02-23 08:49:48,399 INFO [main.py:643]
{rank 0/140} MD step = 87000 step time: 00:00:00.018107 Performance: 630.440 ns/day 0.038 hours/ns 36.484 steps/s 2023-02-23 08:49:49,249 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 17400 69.054 -30964 7568.4 -38532 -38532 4.008 2.2891 -0.41966 1.6292e+05 2023-02-23 08:49:58,621 INFO [main.py:643]
{rank 0/140} MD step = 87500 step time: 00:00:00.018161 Performance: 631.357 ns/day 0.038 hours/ns 36.537 steps/s 2023-02-23 08:50:03,560 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 70.245 -30987 7698.9 -38686 -38686 4.0224 2.2944 -0.42169 1.6382e+05 2023-02-23 08:50:17,596 INFO [main.py:643]
{rank 0/140} MD step = 88000 step time: 00:00:00.018337 Performance: 629.973 ns/day 0.038 hours/ns 36.457 steps/s 2023-02-23 08:50:20,931 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 17600 70.693 -30889 7748 -38637 -38637 4.0414 2.3004 -0.4191 1.647e+05 2023-02-23 08:50:30,481 INFO [main.py:643]
{rank 0/140} MD step = 88500 step time: 00:00:00.018214 Performance: 630.189 ns/day 0.038 hours/ns 36.469 steps/s 2023-02-23 08:50:31,323 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 17700 69.426 -31116 7609.2 -38725 -38725 4.0589 2.3043 -0.41892 1.6561e+05 2023-02-23 08:50:40,542 INFO [main.py:643]
{rank 0/140} MD step = 89000 step time: 00:00:00.018248 Performance: 631.132 ns/day 0.038 hours/ns 36.524 steps/s 2023-02-23 08:50:44,343 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 17800 69.48 -31054 7615.1 -38669 -38669 4.0751 2.3059 -0.41519 1.6647e+05 2023-02-23 08:50:54,035 INFO [main.py:643]
{rank 0/140} MD step = 89500 step time: 00:00:00.018239 Performance: 631.183 ns/day 0.038 hours/ns 36.527 steps/s 2023-02-23 08:50:57,323 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 17900 69.575 -31047 7625.6 -38673 -38673 4.0881 2.3122 -0.4146 1.674e+05 2023-02-23 08:51:06,742 INFO [main.py:643]
{rank 0/140} MD step = 90000 step time: 00:00:00.018053 Performance: 631.434 ns/day 0.038 hours/ns 36.541 steps/s 2023-02-23 08:51:07,638 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 18000 69.157 -31011 7579.7 -38591 -38591 4.104 2.316 -0.4174 1.6835e+05 2023-02-23 08:51:16,868 INFO [main.py:643]
{rank 0/140} MD step = 90500 step time: 00:00:00.018184 Performance: 632.343 ns/day 0.038 hours/ns 36.594 steps/s 2023-02-23 08:51:17,354 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 18100 70.086 -30991 7681.5 -38672 -38672 4.1203 2.3224 -0.41935 1.6927e+05 2023-02-23 08:51:26,987 INFO [main.py:643]
{rank 0/140} MD step = 91000 step time: 00:00:00.018302 Performance: 633.245 ns/day 0.038 hours/ns 36.646 steps/s 2023-02-23 08:51:27,822 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 18200 69.593 -31155 7627.5 -38782 -38782 4.1316 2.3338 -0.422 1.7021e+05 2023-02-23 08:51:37,094 INFO [main.py:643]
{rank 0/140} MD step = 91500 step time: 00:00:00.018213 Performance: 634.144 ns/day 0.038 hours/ns 36.698 steps/s 2023-02-23 08:51:37,650 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 18300 70.491 -30963 7725.9 -38689 -38689 4.1408 2.3368 -0.42059 1.7114e+05 2023-02-23 08:51:47,308 INFO [main.py:643]
{rank 0/140} MD step = 92000 step time: 00:00:00.018109 Performance: 635.008 ns/day 0.038 hours/ns 36.748 steps/s 2023-02-23 08:51:48,307 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 18400 70.09 -30835 7682 -38517 -38517 4.1551 2.3464 -0.42086 1.7208e+05 2023-02-23 08:51:57,491 INFO [main.py:643]
{rank 0/140} MD step = 92500 step time: 00:00:00.018559 Performance: 635.872 ns/day 0.038 hours/ns 36.798 steps/s 2023-02-23 08:51:58,012 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 18500 70.405 -31071 7716.5 -38787 -38787 4.1684 2.3522 -0.42208 1.7301e+05 2023-02-23 08:52:07,674 INFO [main.py:643]
{rank 0/140} MD step = 93000 step time: 00:00:00.018173 Performance: 636.730 ns/day 0.038 hours/ns 36.848 steps/s 2023-02-23 08:52:08,719 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 18600 69.481 -31104 7615.2 -38719 -38719 4.1802 2.3601 -0.42011 1.7393e+05 2023-02-23 08:52:17,869 INFO [main.py:643]
{rank 0/140} MD step = 93500 step time: 00:00:00.017997 Performance: 637.578 ns/day 0.038 hours/ns 36.897 steps/s 2023-02-23 08:52:18,453 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 18700 69.842 -31033 7654.8 -38688 -38688 4.1946 2.3613 -0.42001 1.7486e+05 2023-02-23 08:52:28,094 INFO [main.py:643]
{rank 0/140} MD step = 94000 step time: 00:00:00.018107 Performance: 638.411 ns/day 0.038 hours/ns 36.945 steps/s 2023-02-23 08:52:28,950 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 18800 71.31 -30999 7815.7 -38814 -38814 4.2035 2.3694 -0.42023 1.7569e+05 2023-02-23 08:52:38,307 INFO [main.py:643]
{rank 0/140} MD step = 94500 step time: 00:00:00.018174 Performance: 639.241 ns/day 0.038 hours/ns 36.993 steps/s 2023-02-23 08:52:39,324 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 18900 70.192 -30986 7693.1 -38679 -38679 4.2177 2.378 -0.42002 1.7664e+05 2023-02-23 08:52:48,452 INFO [main.py:643]
{rank 0/140} MD step = 95000 step time: 00:00:00.018125 Performance: 640.081 ns/day 0.037 hours/ns 37.042 steps/s 2023-02-23 08:52:50,495 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 19000 69.389 -31069 7605.1 -38674 -38674 4.236 2.3852 -0.42001 1.775e+05 2023-02-23 08:52:59,636 INFO [main.py:643]
{rank 0/140} MD step = 95500 step time: 00:00:00.018060 Performance: 640.657 ns/day 0.037 hours/ns 37.075 steps/s 2023-02-23 08:53:00,205 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 19100 70.358 -30971 7711.3 -38683 -38683 4.2538 2.3933 -0.4218 1.7845e+05 2023-02-23 08:53:09,782 INFO [main.py:643]
{rank 0/140} MD step = 96000 step time: 00:00:00.018122 Performance: 641.484 ns/day 0.037 hours/ns 37.123 steps/s 2023-02-23 08:53:10,718 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 19200 70.528 -30910 7729.9 -38640 -38640 4.2672 2.4009 -0.4224 1.7942e+05 2023-02-23 08:53:20,102 INFO [main.py:643]
{rank 0/140} MD step = 96500 step time: 00:00:00.018279 Performance: 642.262 ns/day 0.037 hours/ns 37.168 steps/s 2023-02-23 08:53:23,214 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 19300 69.31 -31103 7596.4 -38699 -38699 4.2779 2.4068 -0.42511 1.8041e+05 2023-02-23 08:53:32,903 INFO [main.py:643]
{rank 0/140} MD step = 97000 step time: 00:00:00.018173 Performance: 642.422 ns/day 0.037 hours/ns 37.177 steps/s 2023-02-23 08:53:34,002 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 19400 70.302 -30977 7705.1 -38682 -38682 4.2878 2.4115 -0.42458 1.8134e+05 2023-02-23 08:53:43,239 INFO [main.py:643]
{rank 0/140} MD step = 97500 step time: 00:00:00.018162 Performance: 643.186 ns/day 0.037 hours/ns 37.221 steps/s 2023-02-23 08:53:44,300 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 19500 69.099 -31065 7573.3 -38638 -38638 4.3009 2.4131 -0.4248 1.8234e+05 2023-02-23 08:53:53,465 INFO [main.py:643]
{rank 0/140} MD step = 98000 step time: 00:00:00.018213 Performance: 643.970 ns/day 0.037 hours/ns 37.267 steps/s 2023-02-23 08:53:54,324 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 19600 71.05 -30930 7787.2 -38717 -38717 4.3165 2.418 -0.42125 1.8326e+05 2023-02-23 08:54:03,640 INFO [main.py:643]
{rank 0/140} MD step = 98500 step time: 00:00:00.018210 Performance: 644.761 ns/day 0.037 hours/ns 37.313 steps/s 2023-02-23 08:54:08,366 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 70.322 -31020 7707.4 -38727 -38727 4.3323 2.4226 -0.42141 1.8416e+05 2023-02-23 08:54:18,012 INFO [main.py:643]
{rank 0/140} MD step = 99000 step time: 00:00:00.021384 Performance: 644.525 ns/day 0.037 hours/ns 37.299 steps/s 2023-02-23 08:54:21,761 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 19800 70.277 -30922 7702.5 -38625 -38625 4.3437 2.4301 -0.41856 1.8512e+05 2023-02-23 08:54:30,947 INFO [main.py:643]
{rank 0/140} MD step = 99500 step time: 00:00:00.018241 Performance: 644.639 ns/day 0.037 hours/ns 37.305 steps/s 2023-02-23 08:54:31,915 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 19900 71.129 -31005 7795.8 -38800 -38800 4.3582 2.435 -0.41262 1.8599e+05 2023-02-23 08:54:41,163 INFO [main.py:643]
{rank 0/140} MD step = 100000 step time: 00:00:00.018358 Performance: 645.406 ns/day 0.037 hours/ns 37.350 steps/s 2023-02-23 08:54:45,252 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 20000 70.598 -31031 7737.6 -38769 -38769 4.375 2.4383 -0.41254 1.8697e+05 2023-02-23 08:54:54,432 INFO [main.py:643]
{rank 0/140} MD step = 100500 step time: 00:00:00.018302 Performance: 645.434 ns/day 0.037 hours/ns 37.352 steps/s 2023-02-23 08:54:55,482 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 100500 20100 69.873 -30989 7658.1 -38647 -38647 4.3885 2.4427 -0.41243 1.8796e+05 2023-02-23 08:55:04,635 INFO [main.py:643]
{rank 0/140} MD step = 101000 step time: 00:00:00.018296 Performance: 646.195 ns/day 0.037 hours/ns 37.396 steps/s 2023-02-23 08:55:08,273 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 101000 20200 70.161 -30896 7689.7 -38586 -38586 4.4063 2.4451 -0.41459 1.8892e+05 2023-02-23 08:55:17,600 INFO [main.py:643]
{rank 0/140} MD step = 101500 step time: 00:00:00.018135 Performance: 646.291 ns/day 0.037 hours/ns 37.401 steps/s 2023-02-23 08:55:25,575 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 101500 20300 70.07 -31012 7679.8 -38692 -38692 4.4214 2.4493 -0.41603 1.8987e+05 2023-02-23 08:55:34,829 INFO [main.py:643]
{rank 0/140} MD step = 102000 step time: 00:00:00.018414 Performance: 645.378 ns/day 0.037 hours/ns 37.348 steps/s 2023-02-23 08:55:42,990 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 102000 20400 69.323 -31263 7597.9 -38861 -38861 4.437 2.4531 -0.41566 1.9086e+05 2023-02-23 08:55:52,186 INFO [main.py:643]
{rank 0/140} MD step = 102500 step time: 00:00:00.018290 Performance: 644.446 ns/day 0.037 hours/ns 37.294 steps/s 2023-02-23 08:55:55,684 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 102500 20500 70.456 -30948 7722.1 -38671 -38671 4.4485 2.4566 -0.41564 1.9183e+05 2023-02-23 08:56:04,997 INFO [main.py:643]
{rank 0/140} MD step = 103000 step time: 00:00:00.019385 Performance: 644.585 ns/day 0.037 hours/ns 37.302 steps/s 2023-02-23 08:56:05,775 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 103000 20600 69.569 -31116 7624.9 -38741 -38741 4.4603 2.4638 -0.41774 1.9276e+05 2023-02-23 08:56:16,360 INFO [main.py:643]
{rank 0/140} MD step = 103500 step time: 00:00:00.018333 Performance: 645.059 ns/day 0.037 hours/ns 37.330 steps/s 2023-02-23 08:56:17,001 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 103500 20700 69.62 -30972 7630.4 -38603 -38603 4.4743 2.468 -0.41915 1.9372e+05 2023-02-23 08:56:26,455 INFO [main.py:643]
{rank 0/140} MD step = 104000 step time: 00:00:00.018193 Performance: 645.824 ns/day 0.037 hours/ns 37.374 steps/s 2023-02-23 08:56:27,460 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 104000 20800 69.453 -30994 7612.1 -38607 -38607 4.4822 2.4698 -0.4178 1.9467e+05 2023-02-23 08:56:36,655 INFO [main.py:643]
{rank 0/140} MD step = 104500 step time: 00:00:00.018303 Performance: 646.559 ns/day 0.037 hours/ns 37.417 steps/s 2023-02-23 08:56:40,931 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 104500 20900 69.427 -31081 7609.2 -38690 -38690 4.4953 2.4758 -0.41934 1.9559e+05 2023-02-23 08:56:50,439 INFO [main.py:643]
{rank 0/140} MD step = 105000 step time: 00:00:00.018189 Performance: 646.462 ns/day 0.037 hours/ns 37.411 steps/s 2023-02-23 08:56:53,928 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 105000 21000 69.549 -31056 7622.6 -38679 -38679 4.5145 2.4819 -0.4218 1.9649e+05 2023-02-23 08:57:03,351 INFO [main.py:643]
{rank 0/140} MD step = 105500 step time: 00:00:00.018090 Performance: 646.566 ns/day 0.037 hours/ns 37.417 steps/s 2023-02-23 08:57:04,113 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 105500 21100 69.27 -31018 7592.1 -38610 -38610 4.5256 2.485 -0.42602 1.9743e+05 2023-02-23 08:57:13,544 INFO [main.py:643]
{rank 0/140} MD step = 106000 step time: 00:00:00.018314 Performance: 647.290 ns/day 0.037 hours/ns 37.459 steps/s 2023-02-23 08:57:14,565 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 106000 21200 70.411 -30863 7717.2 -38580 -38580 4.5349 2.4905 -0.4305 1.9839e+05 2023-02-23 08:57:23,714 INFO [main.py:643]
{rank 0/140} MD step = 106500 step time: 00:00:00.018238 Performance: 648.015 ns/day 0.037 hours/ns 37.501 steps/s 2023-02-23 08:57:27,872 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 106500 21300 70.644 -30689 7742.7 -38432 -38432 4.5468 2.4968 -0.43147 1.9928e+05 2023-02-23 08:57:37,081 INFO [main.py:643]
{rank 0/140} MD step = 107000 step time: 00:00:00.018155 Performance: 648.007 ns/day 0.037 hours/ns 37.500 steps/s 2023-02-23 08:57:37,856 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 107000 21400 70.402 -30976 7716.1 -38692 -38692 4.5619 2.5015 -0.43386 2.0023e+05 2023-02-23 08:57:47,245 INFO [main.py:643]
{rank 0/140} MD step = 107500 step time: 00:00:00.018196 Performance: 648.724 ns/day 0.037 hours/ns 37.542 steps/s 2023-02-23 08:57:51,629 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 107500 21500 70.215 -30931 7695.6 -38626 -38626 4.5751 2.5092 -0.4337 2.0117e+05 2023-02-23 08:58:01,123 INFO [main.py:643]
{rank 0/140} MD step = 108000 step time: 00:00:00.018191 Performance: 648.598 ns/day 0.037 hours/ns 37.535 steps/s 2023-02-23 08:58:02,126 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 108000 21600 69.885 -30926 7659.5 -38585 -38585 4.5892 2.5154 -0.43293 2.021e+05 2023-02-23 08:58:11,272 INFO [main.py:643]
{rank 0/140} MD step = 108500 step time: 00:00:00.018067 Performance: 649.311 ns/day 0.037 hours/ns 37.576 steps/s 2023-02-23 08:58:12,654 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 108500 21700 70.475 -31016 7724.1 -38740 -38740 4.6013 2.523 -0.4362 2.0304e+05 2023-02-23 08:58:21,812 INFO [main.py:643]
{rank 0/140} MD step = 109000 step time: 00:00:00.018256 Performance: 649.930 ns/day 0.037 hours/ns 37.612 steps/s 2023-02-23 08:58:22,617 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 109000 21800 70.093 -31039 7682.3 -38721 -38721 4.6144 2.5303 -0.43987 2.0393e+05 2023-02-23 08:58:31,952 INFO [main.py:643]
{rank 0/140} MD step = 109500 step time: 00:00:00.018282 Performance: 650.635 ns/day 0.037 hours/ns 37.652 steps/s 2023-02-23 08:58:32,848 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 109500 21900 69.24 -31053 7588.8 -38642 -38642 4.6244 2.5377 -0.43856 2.0491e+05 2023-02-23 08:58:42,029 INFO [main.py:643]
{rank 0/140} MD step = 110000 step time: 00:00:00.020938 Performance: 651.349 ns/day 0.037 hours/ns 37.694 steps/s 2023-02-23 08:58:43,148 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 110000 22000 69.139 -31172 7577.7 -38750 -38750 4.6315 2.5448 -0.43718 2.0586e+05 2023-02-23 08:58:52,291 INFO [main.py:643]
{rank 0/140} MD step = 110500 step time: 00:00:00.018194 Performance: 652.017 ns/day 0.037 hours/ns 37.732 steps/s 2023-02-23 08:58:52,915 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 110500 22100 69.517 -30946 7619.1 -38565 -38565 4.6395 2.5508 -0.43652 2.0679e+05 2023-02-23 08:59:05,258 INFO [main.py:643]
{rank 0/140} MD step = 111000 step time: 00:00:00.018230 Performance: 652.080 ns/day 0.037 hours/ns 37.736 steps/s 2023-02-23 08:59:06,273 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 111000 22200 70.039 -31152 7676.3 -38828 -38828 4.6457 2.5561 -0.44301 2.077e+05 2023-02-23 08:59:15,401 INFO [main.py:643]
{rank 0/140} MD step = 111500 step time: 00:00:00.018280 Performance: 652.766 ns/day 0.037 hours/ns 37.776 steps/s 2023-02-23 08:59:16,198 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 111500 22300 70.176 -30987 7691.4 -38679 -38679 4.6524 2.5635 -0.44433 2.0864e+05 2023-02-23 08:59:25,596 INFO [main.py:643]
{rank 0/140} MD step = 112000 step time: 00:00:00.018250 Performance: 653.437 ns/day 0.037 hours/ns 37.815 steps/s 2023-02-23 08:59:26,649 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 112000 22400 69.976 -30948 7669.5 -38617 -38617 4.6583 2.5645 -0.44673 2.0958e+05 2023-02-23 08:59:35,778 INFO [main.py:643]
{rank 0/140} MD step = 112500 step time: 00:00:00.018088 Performance: 654.105 ns/day 0.037 hours/ns 37.853 steps/s 2023-02-23 08:59:36,736 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 112500 22500 69.705 -31101 7639.7 -38741 -38741 4.6664 2.569 -0.44745 2.1051e+05 2023-02-23 08:59:45,910 INFO [main.py:643]
{rank 0/140} MD step = 113000 step time: 00:00:00.018201 Performance: 654.780 ns/day 0.037 hours/ns 37.892 steps/s 2023-02-23 08:59:50,263 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 113000 22600 70.068 -30958 7679.5 -38638 -38638 4.6673 2.5731 -0.4485 2.1145e+05 2023-02-23 08:59:59,523 INFO [main.py:643]
{rank 0/140} MD step = 113500 step time: 00:00:00.032738 Performance: 654.689 ns/day 0.037 hours/ns 37.887 steps/s 2023-02-23 09:00:00,519 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 113500 22700 68.872 -31308 7548.5 -38856 -38856 4.6698 2.5758 -0.45003 2.124e+05 2023-02-23 09:00:09,929 INFO [main.py:643]
{rank 0/140} MD step = 114000 step time: 00:00:00.019432 Performance: 655.296 ns/day 0.037 hours/ns 37.922 steps/s 2023-02-23 09:00:10,544 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 114000 22800 70.252 -30961 7699.7 -38661 -38661 4.678 2.5801 -0.44928 2.1341e+05 2023-02-23 09:00:20,479 INFO [main.py:643]
{rank 0/140} MD step = 114500 step time: 00:00:00.018189 Performance: 655.869 ns/day 0.037 hours/ns 37.955 steps/s 2023-02-23 09:00:21,432 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 114500 22900 69.975 -31085 7669.3 -38754 -38754 4.6856 2.585 -0.45275 2.1426e+05 2023-02-23 09:00:30,872 INFO [main.py:643]
{rank 0/140} MD step = 115000 step time: 00:00:00.018880 Performance: 656.471 ns/day 0.037 hours/ns 37.990 steps/s 2023-02-23 09:00:32,662 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 115000 23000 68.685 -31020 7528 -38548 -38548 4.6919 2.5919 -0.4541 2.1521e+05 2023-02-23 09:00:42,815 INFO [main.py:643]
{rank 0/140} MD step = 115500 step time: 00:00:00.018185 Performance: 656.734 ns/day 0.037 hours/ns 38.005 steps/s 2023-02-23 09:00:48,160 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 115500 23100 69.754 -31110 7645.1 -38755 -38755 4.6999 2.5986 -0.4558 2.1611e+05 2023-02-23 09:00:57,290 INFO [main.py:643]
{rank 0/140} MD step = 116000 step time: 00:00:00.018267 Performance: 656.451 ns/day 0.037 hours/ns 37.989 steps/s 2023-02-23 09:00:58,395 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 116000 23200 70.353 -31087 7710.7 -38798 -38798 4.7101 2.6027 -0.45521 2.1706e+05 2023-02-23 09:01:07,575 INFO [main.py:643]
{rank 0/140} MD step = 116500 step time: 00:00:00.018227 Performance: 657.067 ns/day 0.037 hours/ns 38.025 steps/s 2023-02-23 09:01:08,666 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 116500 23300 69.219 -31147 7586.5 -38734 -38734 4.7205 2.6101 -0.45934 2.18e+05 2023-02-23 09:01:17,977 INFO [main.py:643]
{rank 0/140} MD step = 117000 step time: 00:00:00.018127 Performance: 657.654 ns/day 0.036 hours/ns 38.059 steps/s 2023-02-23 09:01:19,089 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 117000 23400 69.888 -30951 7659.8 -38611 -38611 4.7275 2.6139 -0.46448 2.1897e+05 2023-02-23 09:01:28,288 INFO [main.py:643]
{rank 0/140} MD step = 117500 step time: 00:00:00.018235 Performance: 658.257 ns/day 0.036 hours/ns 38.094 steps/s 2023-02-23 09:01:33,836 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 117500 23500 70.761 -31035 7755.5 -38790 -38790 4.7377 2.6198 -0.46557 2.1991e+05 2023-02-23 09:01:43,013 INFO [main.py:643]
{rank 0/140} MD step = 118000 step time: 00:00:00.018207 Performance: 657.917 ns/day 0.036 hours/ns 38.074 steps/s 2023-02-23 09:01:44,062 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 118000 23600 69.921 -30913 7663.4 -38576 -38576 4.7487 2.6229 -0.46568 2.2091e+05 2023-02-23 09:01:53,396 INFO [main.py:643]
{rank 0/140} MD step = 118500 step time: 00:00:00.018281 Performance: 658.499 ns/day 0.036 hours/ns 38.108 steps/s 2023-02-23 09:01:58,779 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 118500 23700 70.343 -30739 7709.7 -38448 -38448 4.7628 2.6287 -0.45805 2.2189e+05 2023-02-23 09:02:08,277 INFO [main.py:643]
{rank 0/140} MD step = 119000 step time: 00:00:00.022871 Performance: 658.128 ns/day 0.036 hours/ns 38.086 steps/s 2023-02-23 09:02:12,254 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 119000 23800 69.907 -30928 7661.9 -38590 -38590 4.7759 2.6302 -0.45795 2.2279e+05 2023-02-23 09:02:21,507 INFO [main.py:643]
{rank 0/140} MD step = 119500 step time: 00:00:00.018208 Performance: 658.106 ns/day 0.036 hours/ns 38.085 steps/s 2023-02-23 09:02:25,351 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 119500 23900 70.108 -31066 7683.9 -38750 -38750 4.7845 2.6363 -0.45796 2.2371e+05 2023-02-23 09:02:34,486 INFO [main.py:643]
{rank 0/140} MD step = 120000 step time: 00:00:00.018054 Performance: 658.138 ns/day 0.036 hours/ns 38.087 steps/s 2023-02-23 09:02:45,683 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 120000 24000 69.627 -31058 7631.2 -38689 -38689 4.7961 2.6442 -0.45569 2.247e+05 2023-02-23 09:02:55,273 INFO [main.py:643]
{rank 0/140} MD step = 120500 step time: 00:00:00.018209 Performance: 656.548 ns/day 0.037 hours/ns 37.995 steps/s 2023-02-23 09:02:56,322 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 120500 24100 69.383 -31032 7604.4 -38637 -38637 4.8079 2.6517 -0.45528 2.2565e+05 2023-02-23 09:03:05,499 INFO [main.py:643]
{rank 0/140} MD step = 121000 step time: 00:00:00.018076 Performance: 657.154 ns/day 0.037 hours/ns 38.030 steps/s 2023-02-23 09:03:06,769 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 121000 24200 70.603 -31058 7738.1 -38796 -38796 4.8186 2.6552 -0.46014 2.2661e+05 2023-02-23 09:03:15,875 INFO [main.py:643]
{rank 0/140} MD step = 121500 step time: 00:00:00.018134 Performance: 657.724 ns/day 0.036 hours/ns 38.063 steps/s 2023-02-23 09:03:20,218 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 121500 24300 69.876 -30818 7658.5 -38476 -38476 4.8389 2.6645 -0.46067 2.2762e+05 2023-02-23 09:03:30,378 INFO [main.py:643]
{rank 0/140} MD step = 122000 step time: 00:00:00.018163 Performance: 657.444 ns/day 0.037 hours/ns 38.047 steps/s 2023-02-23 09:03:41,573 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 122000 24400 70.819 -30915 7761.9 -38676 -38676 4.8475 2.6682 -0.46583 2.2852e+05 2023-02-23 09:03:50,904 INFO [main.py:643]
{rank 0/140} MD step = 122500 step time: 00:00:00.018084 Performance: 655.940 ns/day 0.037 hours/ns 37.959 steps/s 2023-02-23 09:03:51,702 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 122500 24500 69.899 -31059 7661.1 -38720 -38720 4.8609 2.6752 -0.46566 2.2942e+05 2023-02-23 09:04:01,046 INFO [main.py:643]
{rank 0/140} MD step = 123000 step time: 00:00:00.018150 Performance: 656.554 ns/day 0.037 hours/ns 37.995 steps/s 2023-02-23 09:04:02,120 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 123000 24600 70.246 -30791 7699 -38490 -38490 4.8746 2.6831 -0.46734 2.3028e+05 2023-02-23 09:04:11,218 INFO [main.py:643]
{rank 0/140} MD step = 123500 step time: 00:00:00.018196 Performance: 657.158 ns/day 0.037 hours/ns 38.030 steps/s 2023-02-23 09:04:25,068 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 123500 24700 69.916 -31061 7662.9 -38724 -38724 4.8893 2.6903 -0.46987 2.3121e+05 2023-02-23 09:04:34,200 INFO [main.py:643]
{rank 0/140} MD step = 124000 step time: 00:00:00.018189 Performance: 655.182 ns/day 0.037 hours/ns 37.916 steps/s 2023-02-23 09:04:45,850 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 124000 24800 69.601 -31135 7628.4 -38763 -38763 4.9025 2.6993 -0.46943 2.3207e+05 2023-02-23 09:04:55,563 INFO [main.py:643]
{rank 0/140} MD step = 124500 step time: 00:00:00.018140 Performance: 653.554 ns/day 0.037 hours/ns 37.821 steps/s 2023-02-23 09:04:56,453 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 124500 24900 70.832 -31062 7763.3 -38825 -38825 4.9159 2.7086 -0.47021 2.3301e+05 2023-02-23 09:05:05,860 INFO [main.py:643]
{rank 0/140} MD step = 125000 step time: 00:00:00.018000 Performance: 654.133 ns/day 0.037 hours/ns 37.855 steps/s 2023-02-23 09:05:06,985 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 125000 25000 70.965 -30997 7777.8 -38774 -38774 4.927 2.714 -0.46563 2.3387e+05 2023-02-23 09:05:16,189 INFO [main.py:643]
{rank 0/140} MD step = 125500 step time: 00:00:00.018021 Performance: 654.701 ns/day 0.037 hours/ns 37.888 steps/s 2023-02-23 09:05:16,893 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 125500 25100 69.18 -31024 7582.2 -38606 -38606 4.9407 2.7188 -0.46691 2.3481e+05 2023-02-23 09:05:26,574 INFO [main.py:643]
{rank 0/140} MD step = 126000 step time: 00:00:00.018140 Performance: 655.255 ns/day 0.037 hours/ns 37.920 steps/s 2023-02-23 09:05:35,963 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 126000 25200 71.444 -30777 7830.4 -38608 -38608 4.9531 2.7284 -0.46397 2.3578e+05 2023-02-23 09:05:45,115 INFO [main.py:643]
{rank 0/140} MD step = 126500 step time: 00:00:00.018082 Performance: 654.205 ns/day 0.037 hours/ns 37.859 steps/s 2023-02-23 09:05:46,331 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 126500 25300 70.173 -30876 7691.1 -38567 -38567 4.966 2.7313 -0.46692 2.3679e+05 2023-02-23 09:05:55,472 INFO [main.py:643]
{rank 0/140} MD step = 127000 step time: 00:00:00.018188 Performance: 654.761 ns/day 0.037 hours/ns 37.891 steps/s 2023-02-23 09:06:11,961 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 127000 25400 70.313 -30889 7706.4 -38595 -38595 4.9769 2.7393 -0.4659 2.3773e+05 2023-02-23 09:06:21,398 INFO [main.py:643]
{rank 0/140} MD step = 127500 step time: 00:00:00.018180 Performance: 652.294 ns/day 0.037 hours/ns 37.748 steps/s 2023-02-23 09:06:25,451 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 127500 25500 69.59 -31097 7627.2 -38725 -38725 4.9882 2.745 -0.46682 2.3866e+05 2023-02-23 09:06:34,661 INFO [main.py:643]
{rank 0/140} MD step = 128000 step time: 00:00:00.018042 Performance: 652.290 ns/day 0.037 hours/ns 37.748 steps/s 2023-02-23 09:06:42,436 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 128000 25600 70.001 -30942 7672.2 -38614 -38614 5.0009 2.7521 -0.46775 2.3957e+05 2023-02-23 09:06:51,820 INFO [main.py:643]
{rank 0/140} MD step = 128500 step time: 00:00:00.018179 Performance: 651.541 ns/day 0.037 hours/ns 37.705 steps/s 2023-02-23 09:06:52,941 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 128500 25700 69.365 -31028 7602.5 -38631 -38631 5.0078 2.7596 -0.47079 2.4053e+05 2023-02-23 09:07:02,031 INFO [main.py:643]
{rank 0/140} MD step = 129000 step time: 00:00:00.021018 Performance: 652.123 ns/day 0.037 hours/ns 37.739 steps/s 2023-02-23 09:07:06,450 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 129000 25800 70.153 -30981 7688.8 -38670 -38670 5.0187 2.7647 -0.47619 2.4145e+05 2023-02-23 09:07:15,601 INFO [main.py:643]
{rank 0/140} MD step = 129500 step time: 00:00:00.018285 Performance: 652.062 ns/day 0.037 hours/ns 37.735 steps/s 2023-02-23 09:07:16,188 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 129500 25900 69.679 -31068 7636.9 -38705 -38705 5.0355 2.7698 -0.47638 2.4237e+05 2023-02-23 09:07:25,865 INFO [main.py:643]
{rank 0/140} MD step = 130000 step time: 00:00:00.018137 Performance: 652.627 ns/day 0.037 hours/ns 37.768 steps/s 2023-02-23 09:07:34,104 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 130000 26000 71.023 -30926 7784.2 -38710 -38710 5.042 2.7793 -0.47568 2.4337e+05 2023-02-23 09:07:43,230 INFO [main.py:643]
{rank 0/140} MD step = 130500 step time: 00:00:00.018133 Performance: 651.849 ns/day 0.037 hours/ns 37.723 steps/s 2023-02-23 09:07:47,375 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 130500 26100 70.644 -31034 7742.7 -38777 -38777 5.0556 2.7863 -0.47395 2.4426e+05 2023-02-23 09:07:56,722 INFO [main.py:643]
{rank 0/140} MD step = 131000 step time: 00:00:00.018190 Performance: 651.804 ns/day 0.037 hours/ns 37.720 steps/s 2023-02-23 09:08:05,560 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 131000 26200 71.01 -30939 7782.8 -38722 -38722 5.0693 2.7928 -0.47442 2.4519e+05 2023-02-23 09:08:14,673 INFO [main.py:643]
{rank 0/140} MD step = 131500 step time: 00:00:00.018283 Performance: 650.928 ns/day 0.037 hours/ns 37.669 steps/s 2023-02-23 09:08:23,027 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 131500 26300 69.192 -30921 7583.6 -38504 -38504 5.0856 2.8021 -0.47332 2.4617e+05 2023-02-23 09:08:40,744 INFO [main.py:643]
{rank 0/140} MD step = 132000 step time: 00:00:00.018172 Performance: 648.559 ns/day 0.037 hours/ns 37.532 steps/s 2023-02-23 09:08:45,279 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 132000 26400 70.539 -30900 7731.2 -38631 -38631 5.1059 2.8068 -0.4737 2.4711e+05 2023-02-23 09:08:54,402 INFO [main.py:643]
{rank 0/140} MD step = 132500 step time: 00:00:00.018042 Performance: 648.497 ns/day 0.037 hours/ns 37.529 steps/s 2023-02-23 09:08:55,501 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 132500 26500 71.177 -30818 7801.1 -38619 -38619 5.1153 2.8109 -0.48062 2.4807e+05 2023-02-23 09:09:04,698 INFO [main.py:643]
{rank 0/140} MD step = 133000 step time: 00:00:00.018154 Performance: 649.052 ns/day 0.037 hours/ns 37.561 steps/s 2023-02-23 09:09:05,684 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 133000 26600 69.876 -30938 7658.5 -38596 -38596 5.1315 2.8188 -0.48098 2.4903e+05 2023-02-23 09:09:15,101 INFO [main.py:643]
{rank 0/140} MD step = 133500 step time: 00:00:00.018188 Performance: 649.583 ns/day 0.037 hours/ns 37.592 steps/s 2023-02-23 09:09:31,725 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 133500 26700 69.583 -30985 7626.4 -38612 -38612 5.1451 2.8221 -0.47619 2.4993e+05 2023-02-23 09:09:40,889 INFO [main.py:643]
{rank 0/140} MD step = 134000 step time: 00:00:00.018381 Performance: 647.316 ns/day 0.037 hours/ns 37.460 steps/s 2023-02-23 09:09:49,969 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 134000 26800 70.554 -30982 7732.8 -38714 -38714 5.1525 2.8299 -0.47896 2.5085e+05 2023-02-23 09:09:59,108 INFO [main.py:643]
{rank 0/140} MD step = 134500 step time: 00:00:00.018089 Performance: 646.439 ns/day 0.037 hours/ns 37.410 steps/s 2023-02-23 09:10:06,218 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 134500 26900 69.931 -31004 7664.6 -38669 -38669 5.1655 2.8369 -0.47836 2.5181e+05 2023-02-23 09:10:16,462 INFO [main.py:643]
{rank 0/140} MD step = 135000 step time: 00:00:00.018194 Performance: 645.725 ns/day 0.037 hours/ns 37.368 steps/s 2023-02-23 09:10:23,435 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 135000 27000 70.125 -30936 7685.8 -38621 -38621 5.1771 2.842 -0.47604 2.5272e+05 2023-02-23 09:10:32,932 INFO [main.py:643]
{rank 0/140} MD step = 135500 step time: 00:00:00.018223 Performance: 645.175 ns/day 0.037 hours/ns 37.337 steps/s 2023-02-23 09:10:36,330 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 135500 27100 70.165 -31000 7690.2 -38690 -38690 5.1882 2.8433 -0.47417 2.5365e+05 2023-02-23 09:10:45,827 INFO [main.py:643]
{rank 0/140} MD step = 136000 step time: 00:00:00.018275 Performance: 645.263 ns/day 0.037 hours/ns 37.342 steps/s 2023-02-23 09:10:57,670 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 136000 27200 69.982 -31030 7670.2 -38700 -38700 5.2031 2.8466 -0.47378 2.5457e+05 2023-02-23 09:11:07,626 INFO [main.py:643]
{rank 0/140} MD step = 136500 step time: 00:00:00.018129 Performance: 643.782 ns/day 0.037 hours/ns 37.256 steps/s 2023-02-23 09:11:12,589 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 136500 27300 70.049 -31042 7677.5 -38719 -38719 5.2165 2.8512 -0.47383 2.5547e+05 2023-02-23 09:11:21,896 INFO [main.py:643]
{rank 0/140} MD step = 137000 step time: 00:00:00.018200 Performance: 643.634 ns/day 0.037 hours/ns 37.247 steps/s 2023-02-23 09:11:30,241 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 137000 27400 70.173 -30946 7691.1 -38637 -38637 5.2284 2.8604 -0.47743 2.5643e+05 2023-02-23 09:11:39,363 INFO [main.py:643]
{rank 0/140} MD step = 137500 step time: 00:00:00.018165 Performance: 642.929 ns/day 0.037 hours/ns 37.207 steps/s 2023-02-23 09:11:40,160 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 137500 27500 70.774 -31001 7756.9 -38758 -38758 5.2467 2.8626 -0.47959 2.5729e+05 2023-02-23 09:11:49,570 INFO [main.py:643]
{rank 0/140} MD step = 138000 step time: 00:00:00.018233 Performance: 643.490 ns/day 0.037 hours/ns 37.239 steps/s 2023-02-23 09:11:50,879 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 138000 27600 70.287 -30891 7703.5 -38595 -38595 5.261 2.8677 -0.47858 2.5822e+05 2023-02-23 09:12:00,049 INFO [main.py:643]
{rank 0/140} MD step = 138500 step time: 00:00:00.018224 Performance: 644.000 ns/day 0.037 hours/ns 37.269 steps/s 2023-02-23 09:12:01,354 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 138500 27700 69.864 -31014 7657.2 -38671 -38671 5.2742 2.8718 -0.48184 2.5916e+05 2023-02-23 09:12:10,476 INFO [main.py:643]
{rank 0/140} MD step = 139000 step time: 00:00:00.018053 Performance: 644.517 ns/day 0.037 hours/ns 37.298 steps/s 2023-02-23 09:12:11,743 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 139000 27800 69.471 -30966 7614.1 -38580 -38580 5.2889 2.8791 -0.48647 2.6013e+05 2023-02-23 09:12:20,954 INFO [main.py:643]
{rank 0/140} MD step = 139500 step time: 00:00:00.018254 Performance: 645.022 ns/day 0.037 hours/ns 37.328 steps/s 2023-02-23 09:12:22,319 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 139500 27900 70.429 -31064 7719.1 -38783 -38783 5.3101 2.886 -0.48661 2.6109e+05 2023-02-23 09:12:31,476 INFO [main.py:643]
{rank 0/140} MD step = 140000 step time: 00:00:00.018222 Performance: 645.516 ns/day 0.037 hours/ns 37.356 steps/s 2023-02-23 09:12:32,554 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 140000 28000 70.558 -30990 7733.3 -38723 -38723 5.3202 2.8894 -0.48828 2.6201e+05 2023-02-23 09:12:41,642 INFO [main.py:643]
{rank 0/140} MD step = 140500 step time: 00:00:00.018130 Performance: 646.069 ns/day 0.037 hours/ns 37.388 steps/s 2023-02-23 09:12:49,306 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 140500 28100 70.661 -31047 7744.6 -38791 -38791 5.3368 2.8965 -0.4874 2.6295e+05 2023-02-23 09:12:58,419 INFO [main.py:643]
{rank 0/140} MD step = 141000 step time: 00:00:00.018115 Performance: 645.487 ns/day 0.037 hours/ns 37.355 steps/s 2023-02-23 09:12:59,553 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 141000 28200 70.602 -30899 7738.1 -38637 -38637 5.3531 2.902 -0.48806 2.6391e+05 2023-02-23 09:13:08,694 INFO [main.py:643]
{rank 0/140} MD step = 141500 step time: 00:00:00.018195 Performance: 646.017 ns/day 0.037 hours/ns 37.385 steps/s 2023-02-23 09:13:13,028 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 141500 28300 69.803 -31013 7650.5 -38664 -38664 5.3645 2.906 -0.48623 2.6487e+05 2023-02-23 09:13:22,168 INFO [main.py:643]
{rank 0/140} MD step = 142000 step time: 00:00:00.020325 Performance: 646.000 ns/day 0.037 hours/ns 37.384 steps/s 2023-02-23 09:13:26,476 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 142000 28400 70.445 -31032 7720.9 -38753 -38753 5.3758 2.9101 -0.48471 2.6577e+05 2023-02-23 09:13:35,651 INFO [main.py:643]
{rank 0/140} MD step = 142500 step time: 00:00:00.018131 Performance: 645.982 ns/day 0.037 hours/ns 37.383 steps/s 2023-02-23 09:13:47,607 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 142500 28500 70.321 -30972 7707.3 -38679 -38679 5.3889 2.9174 -0.48527 2.6666e+05 2023-02-23 09:13:56,730 INFO [main.py:643]
{rank 0/140} MD step = 143000 step time: 00:00:00.018198 Performance: 644.683 ns/day 0.037 hours/ns 37.308 steps/s 2023-02-23 09:14:13,003 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 143000 28600 69.705 -30942 7639.8 -38582 -38582 5.3982 2.9219 -0.48467 2.6757e+05 2023-02-23 09:14:22,332 INFO [main.py:643]
{rank 0/140} MD step = 143500 step time: 00:00:00.018251 Performance: 642.645 ns/day 0.037 hours/ns 37.190 steps/s 2023-02-23 09:14:26,725 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 143500 28700 69.501 -31001 7617.4 -38618 -38618 5.4087 2.9264 -0.48319 2.6851e+05 2023-02-23 09:14:35,868 INFO [main.py:643]
{rank 0/140} MD step = 144000 step time: 00:00:00.018242 Performance: 642.630 ns/day 0.037 hours/ns 37.189 steps/s 2023-02-23 09:14:43,675 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 144000 28800 69.356 -30933 7601.5 -38534 -38534 5.4176 2.9323 -0.48338 2.6947e+05 2023-02-23 09:14:52,808 INFO [main.py:643]
{rank 0/140} MD step = 144500 step time: 00:00:00.018072 Performance: 642.052 ns/day 0.037 hours/ns 37.156 steps/s 2023-02-23 09:14:56,751 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 144500 28900 69.297 -31135 7595.1 -38730 -38730 5.4312 2.9399 -0.48496 2.7036e+05 2023-02-23 09:15:05,970 INFO [main.py:643]
{rank 0/140} MD step = 145000 step time: 00:00:00.018165 Performance: 642.101 ns/day 0.037 hours/ns 37.159 steps/s 2023-02-23 09:15:11,205 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 145000 29000 69.608 -31023 7629.1 -38652 -38652 5.4449 2.9445 -0.48614 2.7127e+05 2023-02-23 09:15:20,421 INFO [main.py:643]
{rank 0/140} MD step = 145500 step time: 00:00:00.018158 Performance: 641.938 ns/day 0.037 hours/ns 37.149 steps/s 2023-02-23 09:15:24,166 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 145500 29100 69.392 -31023 7605.5 -38628 -38628 5.4602 2.9493 -0.48785 2.7222e+05 2023-02-23 09:15:37,378 INFO [main.py:643]
{rank 0/140} MD step = 146000 step time: 00:00:00.018256 Performance: 641.367 ns/day 0.037 hours/ns 37.116 steps/s 2023-02-23 09:15:38,511 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 146000 29200 70.618 -30830 7739.9 -38569 -38569 5.4732 2.9547 -0.49148 2.7311e+05 2023-02-23 09:15:47,642 INFO [main.py:643]
{rank 0/140} MD step = 146500 step time: 00:00:00.018365 Performance: 641.888 ns/day 0.037 hours/ns 37.146 steps/s 2023-02-23 09:15:51,607 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 146500 29300 69.521 -31212 7619.5 -38832 -38832 5.4839 2.9587 -0.49483 2.7408e+05 2023-02-23 09:16:01,164 INFO [main.py:643]
{rank 0/140} MD step = 147000 step time: 00:00:00.018153 Performance: 641.878 ns/day 0.037 hours/ns 37.146 steps/s 2023-02-23 09:16:13,239 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 147000 29400 70.007 -31203 7672.9 -38875 -38875 5.4938 2.966 -0.49776 2.7501e+05 2023-02-23 09:16:22,497 INFO [main.py:643]
{rank 0/140} MD step = 147500 step time: 00:00:00.018272 Performance: 640.608 ns/day 0.037 hours/ns 37.072 steps/s 2023-02-23 09:16:31,036 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 147500 29500 69.054 -31072 7568.4 -38640 -38640 5.5036 2.9715 -0.49992 2.7596e+05 2023-02-23 09:16:40,381 INFO [main.py:643]
{rank 0/140} MD step = 148000 step time: 00:00:00.018279 Performance: 639.904 ns/day 0.038 hours/ns 37.031 steps/s 2023-02-23 09:16:47,911 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 148000 29600 69.89 -31045 7660 -38705 -38705 5.515 2.9768 -0.50165 2.7688e+05 2023-02-23 09:16:57,286 INFO [main.py:643]
{rank 0/140} MD step = 148500 step time: 00:00:00.018253 Performance: 639.361 ns/day 0.038 hours/ns 37.000 steps/s 2023-02-23 09:17:01,338 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 148500 29700 69.801 -30944 7650.3 -38594 -38594 5.5291 2.9819 -0.49642 2.7787e+05 2023-02-23 09:17:10,464 INFO [main.py:643]
{rank 0/140} MD step = 149000 step time: 00:00:00.018153 Performance: 639.414 ns/day 0.038 hours/ns 37.003 steps/s 2023-02-23 09:17:11,152 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 149000 29800 70.105 -31053 7683.6 -38737 -38737 5.5431 2.9863 -0.49735 2.7881e+05 2023-02-23 09:17:20,696 INFO [main.py:643]
{rank 0/140} MD step = 149500 step time: 00:00:00.018185 Performance: 639.934 ns/day 0.038 hours/ns 37.033 steps/s 2023-02-23 09:17:21,775 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 149500 29900 69.42 -31110 7608.5 -38718 -38718 5.5565 2.9928 -0.49664 2.7973e+05 2023-02-23 09:17:31,125 INFO [main.py:643]
{rank 0/140} MD step = 150000 step time: 00:00:00.018205 Performance: 640.420 ns/day 0.037 hours/ns 37.061 steps/s 2023-02-23 09:17:32,181 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 150000 30000 70.272 -31059 7701.9 -38760 -38760 5.5698 3.0001 -0.49514 2.8065e+05 2023-02-23 09:17:41,280 INFO [main.py:643]
{rank 0/140} MD step = 150500 step time: 00:00:00.018227 Performance: 640.946 ns/day 0.037 hours/ns 37.092 steps/s 2023-02-23 09:17:42,305 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 150500 30100 69.434 -31143 7610.1 -38753 -38753 5.5822 3.0055 -0.495 2.8155e+05 2023-02-23 09:17:51,896 INFO [main.py:643]
{rank 0/140} MD step = 151000 step time: 00:00:00.018145 Performance: 641.397 ns/day 0.037 hours/ns 37.118 steps/s 2023-02-23 09:17:53,882 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 151000 30200 70.477 -30880 7724.4 -38604 -38604 5.5932 3.0111 -0.49797 2.8254e+05 2023-02-23 09:18:02,987 INFO [main.py:643]
{rank 0/140} MD step = 151500 step time: 00:00:00.018285 Performance: 641.771 ns/day 0.037 hours/ns 37.140 steps/s 2023-02-23 09:18:03,736 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 151500 30300 71.132 -30925 7796.2 -38721 -38721 5.6034 3.017 -0.50114 2.8341e+05 2023-02-23 09:18:13,430 INFO [main.py:643]
{rank 0/140} MD step = 152000 step time: 00:00:00.018886 Performance: 642.245 ns/day 0.037 hours/ns 37.167 steps/s 2023-02-23 09:18:14,893 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 152000 30400 69.867 -31005 7657.6 -38662 -38662 5.6199 3.0249 -0.49914 2.8444e+05 2023-02-23 09:18:24,202 INFO [main.py:643]
{rank 0/140} MD step = 152500 step time: 00:00:00.018095 Performance: 642.665 ns/day 0.037 hours/ns 37.191 steps/s 2023-02-23 09:18:25,391 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 152500 30500 70.864 -30812 7766.8 -38578 -38578 5.63 3.0279 -0.50253 2.8532e+05 2023-02-23 09:18:34,510 INFO [main.py:643]
{rank 0/140} MD step = 153000 step time: 00:00:00.018221 Performance: 643.156 ns/day 0.037 hours/ns 37.220 steps/s 2023-02-23 09:18:35,575 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 153000 30600 69.588 -30974 7626.9 -38601 -38601 5.6394 3.0299 -0.50275 2.8632e+05 2023-02-23 09:18:48,244 INFO [main.py:643]
{rank 0/140} MD step = 153500 step time: 00:00:00.018109 Performance: 643.109 ns/day 0.037 hours/ns 37.217 steps/s 2023-02-23 09:18:49,305 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 153500 30700 70.182 -30972 7692 -38664 -38664 5.6507 3.0303 -0.50481 2.872e+05 2023-02-23 09:18:58,451 INFO [main.py:643]
{rank 0/140} MD step = 154000 step time: 00:00:00.018189 Performance: 643.611 ns/day 0.037 hours/ns 37.246 steps/s 2023-02-23 09:18:59,602 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 154000 30800 70.233 -31087 7697.6 -38785 -38785 5.6592 3.0369 -0.4985 2.8807e+05 2023-02-23 09:19:08,687 INFO [main.py:643]
{rank 0/140} MD step = 154500 step time: 00:00:00.018104 Performance: 644.106 ns/day 0.037 hours/ns 37.275 steps/s 2023-02-23 09:19:14,355 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 154500 30900 70.633 -30902 7741.5 -38644 -38644 5.6697 3.0423 -0.49847 2.8907e+05 2023-02-23 09:19:23,457 INFO [main.py:643]
{rank 0/140} MD step = 155000 step time: 00:00:00.018193 Performance: 643.896 ns/day 0.037 hours/ns 37.262 steps/s 2023-02-23 09:19:24,544 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 155000 31000 69.693 -31006 7638.4 -38644 -38644 5.6846 3.0443 -0.4985 2.9002e+05 2023-02-23 09:19:33,984 INFO [main.py:643]
{rank 0/140} MD step = 155500 step time: 00:00:00.018177 Performance: 644.342 ns/day 0.037 hours/ns 37.288 steps/s 2023-02-23 09:19:38,021 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 155500 31100 69.182 -31128 7582.4 -38711 -38711 5.6939 3.05 -0.49271 2.9092e+05 2023-02-23 09:19:47,143 INFO [main.py:643]
{rank 0/140} MD step = 156000 step time: 00:00:00.018144 Performance: 644.381 ns/day 0.037 hours/ns 37.291 steps/s 2023-02-23 09:19:48,484 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 156000 31200 70.466 -30951 7723.1 -38675 -38675 5.705 3.0594 -0.49401 2.9187e+05 2023-02-23 09:19:57,643 INFO [main.py:643]
{rank 0/140} MD step = 156500 step time: 00:00:00.018248 Performance: 644.828 ns/day 0.037 hours/ns 37.316 steps/s 2023-02-23 09:20:02,971 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 156500 31300 69.09 -31106 7572.4 -38678 -38678 5.711 3.065 -0.48992 2.9275e+05 2023-02-23 09:20:12,361 INFO [main.py:643]
{rank 0/140} MD step = 157000 step time: 00:00:00.019301 Performance: 644.626 ns/day 0.037 hours/ns 37.305 steps/s 2023-02-23 09:20:13,452 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 157000 31400 69.418 -31020 7608.3 -38628 -38628 5.7266 3.0703 -0.48628 2.9373e+05 2023-02-23 09:20:22,665 INFO [main.py:643]
{rank 0/140} MD step = 157500 step time: 00:00:00.018180 Performance: 645.099 ns/day 0.037 hours/ns 37.332 steps/s 2023-02-23 09:20:23,337 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 157500 31500 69.131 -31034 7576.8 -38610 -38610 5.7377 3.0773 -0.49312 2.9469e+05 2023-02-23 09:20:33,259 INFO [main.py:643]
{rank 0/140} MD step = 158000 step time: 00:00:00.018115 Performance: 645.526 ns/day 0.037 hours/ns 37.357 steps/s 2023-02-23 09:20:38,091 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 158000 31600 69.308 -30966 7596.2 -38562 -38562 5.7502 3.0865 -0.49508 2.9569e+05 2023-02-23 09:20:47,678 INFO [main.py:643]
{rank 0/140} MD step = 158500 step time: 00:00:00.018132 Performance: 645.369 ns/day 0.037 hours/ns 37.348 steps/s 2023-02-23 09:20:48,851 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 158500 31700 69.663 -31014 7635.1 -38649 -38649 5.7672 3.0907 -0.49692 2.9659e+05 2023-02-23 09:20:58,058 INFO [main.py:643]
{rank 0/140} MD step = 159000 step time: 00:00:00.018235 Performance: 645.825 ns/day 0.037 hours/ns 37.374 steps/s 2023-02-23 09:20:58,630 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 159000 31800 69.156 -31173 7579.6 -38752 -38752 5.7772 3.0947 -0.49847 2.9754e+05 2023-02-23 09:21:08,224 INFO [main.py:643]
{rank 0/140} MD step = 159500 step time: 00:00:00.018270 Performance: 646.311 ns/day 0.037 hours/ns 37.402 steps/s 2023-02-23 09:21:09,523 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 159500 31900 68.985 -31087 7560.8 -38648 -38648 5.7898 3.0974 -0.50119 2.9845e+05 2023-02-23 09:21:18,721 INFO [main.py:643]
{rank 0/140} MD step = 160000 step time: 00:00:00.018162 Performance: 646.745 ns/day 0.037 hours/ns 37.427 steps/s 2023-02-23 09:21:19,284 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 160000 32000 68.588 -31149 7517.4 -38666 -38666 5.8056 3.1045 -0.50316 2.9941e+05 2023-02-23 09:21:28,860 INFO [main.py:643]
{rank 0/140} MD step = 160500 step time: 00:00:00.018217 Performance: 647.232 ns/day 0.037 hours/ns 37.456 steps/s 2023-02-23 09:21:29,915 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 160500 32100 70.169 -30832 7690.6 -38522 -38522 5.8211 3.1113 -0.5043 3.0035e+05 2023-02-23 09:21:39,027 INFO [main.py:643]
{rank 0/140} MD step = 161000 step time: 00:00:00.018202 Performance: 647.711 ns/day 0.037 hours/ns 37.483 steps/s 2023-02-23 09:21:40,032 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 161000 32200 69.92 -31058 7663.3 -38721 -38721 5.828 3.1203 -0.50636 3.013e+05 2023-02-23 09:21:49,250 INFO [main.py:643]
{rank 0/140} MD step = 161500 step time: 00:00:00.018336 Performance: 648.180 ns/day 0.037 hours/ns 37.510 steps/s 2023-02-23 09:21:49,992 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 161500 32300 69.008 -31283 7563.4 -38846 -38846 5.8437 3.1252 -0.50628 3.0222e+05 2023-02-23 09:21:59,418 INFO [main.py:643]
{rank 0/140} MD step = 162000 step time: 00:00:00.018308 Performance: 648.655 ns/day 0.037 hours/ns 37.538 steps/s 2023-02-23 09:22:04,070 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 162000 32400 69.702 -31119 7639.4 -38758 -38758 5.8578 3.1345 -0.50851 3.0323e+05 2023-02-23 09:22:13,191 INFO [main.py:643]
{rank 0/140} MD step = 162500 step time: 00:00:00.018136 Performance: 648.587 ns/day 0.037 hours/ns 37.534 steps/s 2023-02-23 09:22:14,409 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 162500 32500 69.549 -30965 7622.7 -38588 -38588 5.8684 3.1373 -0.51351 3.0419e+05 2023-02-23 09:22:23,583 INFO [main.py:643]
{rank 0/140} MD step = 163000 step time: 00:00:00.018124 Performance: 649.025 ns/day 0.037 hours/ns 37.559 steps/s 2023-02-23 09:22:24,662 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 163000 32600 70.172 -30965 7691 -38655 -38655 5.8816 3.1451 -0.51729 3.0511e+05 2023-02-23 09:22:34,064 INFO [main.py:643]
{rank 0/140} MD step = 163500 step time: 00:00:00.018585 Performance: 649.447 ns/day 0.037 hours/ns 37.584 steps/s 2023-02-23 09:22:37,724 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 163500 32700 69.101 -31089 7573.6 -38663 -38663 5.8914 3.1485 -0.51486 3.0603e+05 2023-02-23 09:22:46,859 INFO [main.py:643]
{rank 0/140} MD step = 164000 step time: 00:00:00.018333 Performance: 649.523 ns/day 0.037 hours/ns 37.588 steps/s 2023-02-23 09:22:47,630 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 164000 32800 70.22 -31003 7696.2 -38699 -38699 5.9008 3.1556 -0.51416 3.0697e+05 2023-02-23 09:22:57,180 INFO [main.py:643]
{rank 0/140} MD step = 164500 step time: 00:00:00.018261 Performance: 649.965 ns/day 0.037 hours/ns 37.614 steps/s 2023-02-23 09:22:58,235 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 164500 32900 70.063 -30960 7679 -38639 -38639 5.9154 3.1623 -0.51522 3.0787e+05 2023-02-23 09:23:07,428 INFO [main.py:643]
{rank 0/140} MD step = 165000 step time: 00:00:00.018102 Performance: 650.417 ns/day 0.037 hours/ns 37.640 steps/s 2023-02-23 09:23:08,589 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 165000 33000 69.41 -31056 7607.4 -38663 -38663 5.9293 3.1692 -0.51445 3.0883e+05 2023-02-23 09:23:17,706 INFO [main.py:643]
{rank 0/140} MD step = 165500 step time: 00:00:00.018210 Performance: 650.862 ns/day 0.037 hours/ns 37.666 steps/s 2023-02-23 09:23:18,608 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 165500 33100 70.247 -30890 7699.1 -38589 -38589 5.9417 3.1741 -0.51917 3.0976e+05 2023-02-23 09:23:27,963 INFO [main.py:643]
{rank 0/140} MD step = 166000 step time: 00:00:00.018212 Performance: 651.308 ns/day 0.037 hours/ns 37.691 steps/s 2023-02-23 09:23:31,443 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 166000 33200 69.479 -31123 7614.9 -38738 -38738 5.9575 3.1815 -0.51993 3.1066e+05 2023-02-23 09:23:40,552 INFO [main.py:643]
{rank 0/140} MD step = 166500 step time: 00:00:00.018138 Performance: 651.408 ns/day 0.037 hours/ns 37.697 steps/s 2023-02-23 09:23:44,834 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 166500 33300 70.431 -31054 7719.3 -38773 -38773 5.9659 3.1901 -0.52828 3.1161e+05 2023-02-23 09:23:53,978 INFO [main.py:643]
{rank 0/140} MD step = 167000 step time: 00:00:00.018303 Performance: 651.384 ns/day 0.037 hours/ns 37.696 steps/s 2023-02-23 09:23:54,839 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 167000 33400 70.921 -30958 7773 -38731 -38731 5.9765 3.1967 -0.5294 3.1263e+05 2023-02-23 09:24:04,210 INFO [main.py:643]
{rank 0/140} MD step = 167500 step time: 00:00:00.018133 Performance: 651.828 ns/day 0.037 hours/ns 37.722 steps/s 2023-02-23 09:24:05,123 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 167500 33500 70.572 -30994 7734.8 -38729 -38729 5.9931 3.2008 -0.53131 3.1359e+05 2023-02-23 09:24:14,531 INFO [main.py:643]
{rank 0/140} MD step = 168000 step time: 00:00:00.018212 Performance: 652.258 ns/day 0.037 hours/ns 37.746 steps/s 2023-02-23 09:24:15,728 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 168000 33600 69.375 -31058 7603.6 -38661 -38661 6.001 3.2061 -0.5317 3.1451e+05 2023-02-23 09:24:24,911 INFO [main.py:643]
{rank 0/140} MD step = 168500 step time: 00:00:00.018108 Performance: 652.677 ns/day 0.037 hours/ns 37.771 steps/s 2023-02-23 09:24:26,206 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 168500 33700 70.216 -31027 7695.8 -38723 -38723 6.0176 3.2146 -0.53071 3.1543e+05 2023-02-23 09:24:35,355 INFO [main.py:643]
{rank 0/140} MD step = 169000 step time: 00:00:00.018235 Performance: 653.085 ns/day 0.037 hours/ns 37.794 steps/s 2023-02-23 09:24:36,322 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 169000 33800 70.235 -30929 7697.9 -38627 -38627 6.032 3.2196 -0.53403 3.1644e+05 2023-02-23 09:24:45,838 INFO [main.py:643]
{rank 0/140} MD step = 169500 step time: 00:00:00.018125 Performance: 653.485 ns/day 0.037 hours/ns 37.817 steps/s 2023-02-23 09:24:47,288 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 169500 33900 70.269 -30993 7701.5 -38694 -38694 6.0464 3.2238 -0.5373 3.1739e+05 2023-02-23 09:24:56,451 INFO [main.py:643]
{rank 0/140} MD step = 170000 step time: 00:00:00.018032 Performance: 653.865 ns/day 0.037 hours/ns 37.839 steps/s 2023-02-23 09:24:57,594 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 170000 34000 71.018 -30942 7783.6 -38726 -38726 6.0622 3.2251 -0.53782 3.1834e+05 2023-02-23 09:25:06,750 INFO [main.py:643]
{rank 0/140} MD step = 170500 step time: 00:00:00.018068 Performance: 654.288 ns/day 0.037 hours/ns 37.864 steps/s 2023-02-23 09:25:07,935 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 170500 34100 70.321 -31028 7707.3 -38735 -38735 6.075 3.2296 -0.54344 3.1922e+05 2023-02-23 09:25:17,246 INFO [main.py:643]
{rank 0/140} MD step = 171000 step time: 00:00:00.018164 Performance: 654.681 ns/day 0.037 hours/ns 37.887 steps/s 2023-02-23 09:25:18,242 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 171000 34200 70.307 -30817 7705.7 -38522 -38522 6.088 3.231 -0.55006 3.2015e+05 2023-02-23 09:25:27,484 INFO [main.py:643]
{rank 0/140} MD step = 171500 step time: 00:00:00.018169 Performance: 655.109 ns/day 0.037 hours/ns 37.911 steps/s 2023-02-23 09:25:28,778 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 171500 34300 70.584 -30932 7736.1 -38668 -38668 6.1021 3.2378 -0.55281 3.2108e+05 2023-02-23 09:25:38,012 INFO [main.py:643]
{rank 0/140} MD step = 172000 step time: 00:00:00.018296 Performance: 655.493 ns/day 0.037 hours/ns 37.934 steps/s 2023-02-23 09:25:39,273 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 172000 34400 69.586 -31023 7626.7 -38649 -38649 6.1117 3.2408 -0.55428 3.2197e+05 2023-02-23 09:25:48,434 INFO [main.py:643]
{rank 0/140} MD step = 172500 step time: 00:00:00.018195 Performance: 655.891 ns/day 0.037 hours/ns 37.957 steps/s 2023-02-23 09:25:53,222 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 172500 34500 69.701 -30949 7639.3 -38588 -38588 6.1277 3.2479 -0.55596 3.2288e+05 2023-02-23 09:26:02,367 INFO [main.py:643]
{rank 0/140} MD step = 173000 step time: 00:00:00.018169 Performance: 655.782 ns/day 0.037 hours/ns 37.950 steps/s 2023-02-23 09:26:03,468 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 173000 34600 70.423 -30929 7718.4 -38648 -38648 6.1395 3.2549 -0.55891 3.2382e+05 2023-02-23 09:26:13,543 INFO [main.py:643]
{rank 0/140} MD step = 173500 step time: 00:00:00.018307 Performance: 656.069 ns/day 0.037 hours/ns 37.967 steps/s 2023-02-23 09:26:14,253 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 173500 34700 71.072 -30892 7789.6 -38682 -38682 6.1563 3.2596 -0.56136 3.2476e+05 2023-02-23 09:26:23,717 INFO [main.py:643]
{rank 0/140} MD step = 174000 step time: 00:00:00.018255 Performance: 656.498 ns/day 0.037 hours/ns 37.992 steps/s 2023-02-23 09:26:25,016 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 174000 34800 70.156 -30929 7689.2 -38618 -38618 6.1672 3.2641 -0.56276 3.2567e+05 2023-02-23 09:26:34,212 INFO [main.py:643]
{rank 0/140} MD step = 174500 step time: 00:00:00.018302 Performance: 656.879 ns/day 0.037 hours/ns 38.014 steps/s 2023-02-23 09:26:35,267 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 174500 34900 71.159 -30885 7799.1 -38685 -38685 6.1761 3.2685 -0.56533 3.2654e+05 2023-02-23 09:26:44,749 INFO [main.py:643]
{rank 0/140} MD step = 175000 step time: 00:00:00.018266 Performance: 657.253 ns/day 0.037 hours/ns 38.035 steps/s 2023-02-23 09:26:49,309 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 175000 35000 69.959 -30950 7667.6 -38618 -38618 6.1906 3.2748 -0.56768 3.2745e+05 2023-02-23 09:26:58,665 INFO [main.py:643]
{rank 0/140} MD step = 175500 step time: 00:00:00.018180 Performance: 657.143 ns/day 0.037 hours/ns 38.029 steps/s 2023-02-23 09:27:04,008 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 175500 35100 69.584 -31029 7626.5 -38655 -38655 6.1987 3.2834 -0.57177 3.284e+05 2023-02-23 09:27:13,247 INFO [main.py:643]
{rank 0/140} MD step = 176000 step time: 00:00:00.018224 Performance: 656.939 ns/day 0.037 hours/ns 38.017 steps/s 2023-02-23 09:27:25,556 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 176000 35200 69.22 -30841 7586.5 -38427 -38427 6.2094 3.2882 -0.57313 3.2935e+05 2023-02-23 09:27:34,929 INFO [main.py:643]
{rank 0/140} MD step = 176500 step time: 00:00:00.018230 Performance: 655.734 ns/day 0.037 hours/ns 37.948 steps/s 2023-02-23 09:27:51,314 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 176500 35300 69.103 -31135 7573.8 -38709 -38709 6.2209 3.2954 -0.5734 3.303e+05 2023-02-23 09:28:00,557 INFO [main.py:643]
{rank 0/140} MD step = 177000 step time: 00:00:00.018078 Performance: 653.989 ns/day 0.037 hours/ns 37.847 steps/s 2023-02-23 09:28:01,445 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 177000 35400 71.143 -30729 7797.4 -38527 -38527 6.2307 3.3011 -0.57415 3.3122e+05 2023-02-23 09:28:10,800 INFO [main.py:643]
{rank 0/140} MD step = 177500 step time: 00:00:00.018084 Performance: 654.403 ns/day 0.037 hours/ns 37.871 steps/s 2023-02-23 09:28:23,257 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 177500 35500 69.556 -30908 7623.5 -38531 -38531 6.2418 3.3057 -0.57703 3.3212e+05 2023-02-23 09:28:32,422 INFO [main.py:643]
{rank 0/140} MD step = 178000 step time: 00:00:00.018215 Performance: 653.233 ns/day 0.037 hours/ns 37.803 steps/s 2023-02-23 09:28:40,443 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 178000 35600 71.173 -30845 7800.7 -38645 -38645 6.2561 3.3102 -0.57696 3.3301e+05 2023-02-23 09:28:49,851 INFO [main.py:643]
{rank 0/140} MD step = 178500 step time: 00:00:00.018259 Performance: 652.652 ns/day 0.037 hours/ns 37.769 steps/s 2023-02-23 09:28:57,636 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 178500 35700 70.08 -31088 7680.9 -38769 -38769 6.27 3.3173 -0.5786 3.3387e+05 2023-02-23 09:29:07,022 INFO [main.py:643]
{rank 0/140} MD step = 179000 step time: 00:00:00.018327 Performance: 652.111 ns/day 0.037 hours/ns 37.738 steps/s 2023-02-23 09:29:14,835 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 179000 35800 68.867 -31060 7547.9 -38607 -38607 6.2828 3.324 -0.57722 3.3479e+05 2023-02-23 09:29:23,995 INFO [main.py:643]
{rank 0/140} MD step = 179500 step time: 00:00:00.018124 Performance: 651.601 ns/day 0.037 hours/ns 37.708 steps/s 2023-02-23 09:29:32,074 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 179500 35900 70.135 -30911 7686.9 -38598 -38598 6.2938 3.3296 -0.57857 3.3579e+05 2023-02-23 09:29:41,438 INFO [main.py:643]
{rank 0/140} MD step = 180000 step time: 00:00:00.018210 Performance: 651.030 ns/day 0.037 hours/ns 37.675 steps/s 2023-02-23 09:29:45,680 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 180000 36000 69.233 -31229 7588 -38817 -38817 6.307 3.3378 -0.58306 3.3673e+05 2023-02-23 09:29:54,806 INFO [main.py:643]
{rank 0/140} MD step = 180500 step time: 00:00:00.018240 Performance: 651.017 ns/day 0.037 hours/ns 37.675 steps/s 2023-02-23 09:30:11,183 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 180500 36100 69.827 -31008 7653.1 -38661 -38661 6.3225 3.346 -0.585 3.3768e+05 2023-02-23 09:30:20,370 INFO [main.py:643]
{rank 0/140} MD step = 181000 step time: 00:00:00.018240 Performance: 649.355 ns/day 0.037 hours/ns 37.578 steps/s 2023-02-23 09:30:21,120 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 181000 36200 70.044 -30903 7676.9 -38580 -38580 6.3377 3.3511 -0.58986 3.386e+05 2023-02-23 09:30:30,854 INFO [main.py:643]
{rank 0/140} MD step = 181500 step time: 00:00:00.018141 Performance: 649.735 ns/day 0.037 hours/ns 37.600 steps/s 2023-02-23 09:30:47,217 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 181500 36300 70.045 -30975 7677 -38652 -38652 6.3493 3.3597 -0.58889 3.3951e+05 2023-02-23 09:30:56,852 INFO [main.py:643]
{rank 0/140} MD step = 182000 step time: 00:00:00.018284 Performance: 648.035 ns/day 0.037 hours/ns 37.502 steps/s 2023-02-23 09:31:00,625 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 182000 36400 69.444 -30986 7611.1 -38597 -38597 6.3603 3.3655 -0.59036 3.4048e+05 2023-02-23 09:31:09,921 INFO [main.py:643]
{rank 0/140} MD step = 182500 step time: 00:00:00.018103 Performance: 648.070 ns/day 0.037 hours/ns 37.504 steps/s 2023-02-23 09:31:13,341 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 182500 36500 69.732 -31091 7642.7 -38734 -38734 6.3717 3.3705 -0.58728 3.4137e+05 2023-02-23 09:31:22,903 INFO [main.py:643]
{rank 0/140} MD step = 183000 step time: 00:00:00.018192 Performance: 648.116 ns/day 0.037 hours/ns 37.507 steps/s 2023-02-23 09:31:23,989 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 183000 36600 70.956 -30875 7776.9 -38652 -38652 6.3824 3.3735 -0.58533 3.4225e+05 2023-02-23 09:31:33,187 INFO [main.py:643]
{rank 0/140} MD step = 183500 step time: 00:00:00.018259 Performance: 648.520 ns/day 0.037 hours/ns 37.530 steps/s 2023-02-23 09:31:41,421 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 183500 36700 69.932 -30945 7664.7 -38610 -38610 6.3981 3.3767 -0.58652 3.4321e+05 2023-02-23 09:31:50,582 INFO [main.py:643]
{rank 0/140} MD step = 184000 step time: 00:00:00.018440 Performance: 647.982 ns/day 0.037 hours/ns 37.499 steps/s 2023-02-23 09:31:51,552 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 184000 36800 70.172 -30954 7691 -38645 -38645 6.4085 3.381 -0.5856 3.4416e+05 2023-02-23 09:32:00,832 INFO [main.py:643]
{rank 0/140} MD step = 184500 step time: 00:00:00.018509 Performance: 648.388 ns/day 0.037 hours/ns 37.522 steps/s 2023-02-23 09:32:04,343 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 184500 36900 69.246 -31112 7589.5 -38702 -38702 6.4208 3.3855 -0.5837 3.451e+05 2023-02-23 09:32:13,533 INFO [main.py:643]
{rank 0/140} MD step = 185000 step time: 00:00:00.018431 Performance: 648.470 ns/day 0.037 hours/ns 37.527 steps/s 2023-02-23 09:32:14,651 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 185000 37000 69.653 -31013 7634.1 -38647 -38647 6.4319 3.3925 -0.58272 3.4602e+05 2023-02-23 09:32:23,799 INFO [main.py:643]
{rank 0/140} MD step = 185500 step time: 00:00:00.018197 Performance: 648.872 ns/day 0.037 hours/ns 37.550 steps/s 2023-02-23 09:32:24,817 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 185500 37100 69.729 -30984 7642.4 -38626 -38626 6.4434 3.3935 -0.581 3.4692e+05 2023-02-23 09:32:33,976 INFO [main.py:643]
{rank 0/140} MD step = 186000 step time: 00:00:00.020154 Performance: 649.283 ns/day 0.037 hours/ns 37.574 steps/s 2023-02-23 09:32:37,199 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 186000 37200 69.966 -30974 7668.4 -38642 -38642 6.4586 3.4039 -0.58111 3.4788e+05 2023-02-23 09:32:46,542 INFO [main.py:643]
{rank 0/140} MD step = 186500 step time: 00:00:00.018257 Performance: 649.380 ns/day 0.037 hours/ns 37.580 steps/s 2023-02-23 09:32:50,052 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 186500 37300 70.487 -30952 7725.4 -38678 -38678 6.4739 3.4096 -0.57948 3.4878e+05 2023-02-23 09:32:59,218 INFO [main.py:643]
{rank 0/140} MD step = 187000 step time: 00:00:00.018280 Performance: 649.462 ns/day 0.037 hours/ns 37.585 steps/s 2023-02-23 09:33:03,089 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 187000 37400 70.219 -31025 7696.1 -38721 -38721 6.4844 3.4167 -0.58199 3.4971e+05 2023-02-23 09:33:12,462 INFO [main.py:643]
{rank 0/140} MD step = 187500 step time: 00:00:00.018229 Performance: 649.470 ns/day 0.037 hours/ns 37.585 steps/s 2023-02-23 09:33:14,071 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 187500 37500 69.646 -31022 7633.2 -38656 -38656 6.4971 3.4278 -0.57703 3.5069e+05 2023-02-23 09:33:23,268 INFO [main.py:643]
{rank 0/140} MD step = 188000 step time: 00:00:00.018295 Performance: 649.794 ns/day 0.037 hours/ns 37.604 steps/s 2023-02-23 09:33:29,102 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 188000 37600 70.147 -30978 7688.2 -38666 -38666 6.5131 3.4351 -0.57623 3.5171e+05 2023-02-23 09:33:38,253 INFO [main.py:643]
{rank 0/140} MD step = 188500 step time: 00:00:00.018155 Performance: 649.575 ns/day 0.037 hours/ns 37.591 steps/s 2023-02-23 09:33:43,599 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 188500 37700 69.273 -30936 7592.5 -38528 -38528 6.529 3.4448 -0.57813 3.5266e+05 2023-02-23 09:33:52,792 INFO [main.py:643]
{rank 0/140} MD step = 189000 step time: 00:00:00.018348 Performance: 649.416 ns/day 0.037 hours/ns 37.582 steps/s 2023-02-23 09:33:53,445 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 189000 37800 71.146 -30891 7797.7 -38689 -38689 6.5434 3.4508 -0.58073 3.5349e+05 2023-02-23 09:34:05,531 INFO [main.py:643]
{rank 0/140} MD step = 189500 step time: 00:00:00.018180 Performance: 649.488 ns/day 0.037 hours/ns 37.586 steps/s 2023-02-23 09:34:06,536 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 189500 37900 69.131 -31159 7576.8 -38736 -38736 6.5611 3.4538 -0.58279 3.5444e+05 2023-02-23 09:34:15,672 INFO [main.py:643]
{rank 0/140} MD step = 190000 step time: 00:00:00.018075 Performance: 649.895 ns/day 0.037 hours/ns 37.610 steps/s 2023-02-23 09:34:16,364 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 190000 38000 70.661 -30829 7744.5 -38573 -38573 6.5779 3.4571 -0.58176 3.5538e+05 2023-02-23 09:34:26,840 INFO [main.py:643]
{rank 0/140} MD step = 190500 step time: 00:00:00.018326 Performance: 650.168 ns/day 0.037 hours/ns 37.625 steps/s 2023-02-23 09:34:34,772 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 190500 38100 69.951 -31264 7666.8 -38931 -38931 6.5936 3.4638 -0.58482 3.5631e+05 2023-02-23 09:34:44,000 INFO [main.py:643]
{rank 0/140} MD step = 191000 step time: 00:00:00.018291 Performance: 649.672 ns/day 0.037 hours/ns 37.597 steps/s 2023-02-23 09:34:50,114 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 191000 38200 70.418 -30889 7717.9 -38607 -38607 6.6121 3.4639 -0.58785 3.5731e+05 2023-02-23 09:34:59,339 INFO [main.py:643]
{rank 0/140} MD step = 191500 step time: 00:00:00.018313 Performance: 649.412 ns/day 0.037 hours/ns 37.582 steps/s 2023-02-23 09:35:15,761 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 191500 38300 69.775 -30994 7647.4 -38642 -38642 6.6232 3.4702 -0.59275 3.5815e+05 2023-02-23 09:35:24,995 INFO [main.py:643]
{rank 0/140} MD step = 192000 step time: 00:00:00.018155 Performance: 647.846 ns/day 0.037 hours/ns 37.491 steps/s 2023-02-23 09:35:26,200 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 192000 38400 70.267 -31020 7701.3 -38722 -38722 6.6387 3.4724 -0.59308 3.5909e+05 2023-02-23 09:35:35,331 INFO [main.py:643]
{rank 0/140} MD step = 192500 step time: 00:00:00.018091 Performance: 648.225 ns/day 0.037 hours/ns 37.513 steps/s 2023-02-23 09:35:36,183 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 192500 38500 70.013 -31154 7673.5 -38827 -38827 6.6525 3.4783 -0.59974 3.6004e+05 2023-02-23 09:35:45,537 INFO [main.py:643]
{rank 0/140} MD step = 193000 step time: 00:00:00.018342 Performance: 648.618 ns/day 0.037 hours/ns 37.536 steps/s 2023-02-23 09:35:54,442 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 193000 38600 70.498 -30932 7726.7 -38659 -38659 6.6655 3.4791 -0.60184 3.6101e+05 2023-02-23 09:36:03,577 INFO [main.py:643]
{rank 0/140} MD step = 193500 step time: 00:00:00.018150 Performance: 648.025 ns/day 0.037 hours/ns 37.501 steps/s 2023-02-23 09:36:11,936 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 193500 38700 68.873 -31193 7548.6 -38742 -38742 6.6808 3.4837 -0.60634 3.6191e+05 2023-02-23 09:36:21,219 INFO [main.py:643]
{rank 0/140} MD step = 194000 step time: 00:00:00.018400 Performance: 647.486 ns/day 0.037 hours/ns 37.470 steps/s 2023-02-23 09:36:25,246 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 194000 38800 70.359 -31055 7711.4 -38766 -38766 6.6993 3.4851 -0.60704 3.6283e+05 2023-02-23 09:36:34,593 INFO [main.py:643]
{rank 0/140} MD step = 194500 step time: 00:00:00.018257 Performance: 647.482 ns/day 0.037 hours/ns 37.470 steps/s 2023-02-23 09:36:35,136 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 194500 38900 69.266 -31167 7591.6 -38758 -38758 6.7142 3.492 -0.60754 3.6374e+05 2023-02-23 09:36:44,722 INFO [main.py:643]
{rank 0/140} MD step = 195000 step time: 00:00:00.018195 Performance: 647.882 ns/day 0.037 hours/ns 37.493 steps/s 2023-02-23 09:36:45,709 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 195000 39000 70.994 -30927 7781 -38708 -38708 6.7285 3.4976 -0.60866 3.6466e+05 2023-02-23 09:36:54,964 INFO [main.py:643]
{rank 0/140} MD step = 195500 step time: 00:00:00.018281 Performance: 648.267 ns/day 0.037 hours/ns 37.515 steps/s 2023-02-23 09:37:07,454 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 195500 39100 70.06 -31001 7678.6 -38679 -38679 6.7419 3.5031 -0.60679 3.6564e+05 2023-02-23 09:37:16,663 INFO [main.py:643]
{rank 0/140} MD step = 196000 step time: 00:00:00.018243 Performance: 647.230 ns/day 0.037 hours/ns 37.455 steps/s 2023-02-23 09:37:20,343 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 196000 39200 69.468 -30991 7613.8 -38605 -38605 6.7572 3.5133 -0.608 3.666e+05 2023-02-23 09:37:29,620 INFO [main.py:643]
{rank 0/140} MD step = 196500 step time: 00:00:00.018350 Performance: 647.278 ns/day 0.037 hours/ns 37.458 steps/s 2023-02-23 09:37:30,563 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 196500 39300 70.62 -30929 7740.1 -38669 -38669 6.7646 3.5162 -0.6101 3.6754e+05 2023-02-23 09:37:39,756 INFO [main.py:643]
{rank 0/140} MD step = 197000 step time: 00:00:00.018230 Performance: 647.674 ns/day 0.037 hours/ns 37.481 steps/s 2023-02-23 09:37:40,716 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 197000 39400 70.319 -31030 7707.1 -38737 -38737 6.7744 3.522 -0.60775 3.6848e+05 2023-02-23 09:37:49,984 INFO [main.py:643]
{rank 0/140} MD step = 197500 step time: 00:00:00.018182 Performance: 648.057 ns/day 0.037 hours/ns 37.503 steps/s 2023-02-23 09:37:59,273 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 197500 39500 69.71 -31133 7640.3 -38774 -38774 6.7878 3.5235 -0.60864 3.6948e+05 2023-02-23 09:38:08,714 INFO [main.py:643]
{rank 0/140} MD step = 198000 step time: 00:00:00.018161 Performance: 647.395 ns/day 0.037 hours/ns 37.465 steps/s 2023-02-23 09:38:20,478 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 198000 39600 70.669 -31148 7745.4 -38893 -38893 6.8023 3.527 -0.60773 3.7035e+05 2023-02-23 09:38:29,615 INFO [main.py:643]
{rank 0/140} MD step = 198500 step time: 00:00:00.018169 Performance: 646.473 ns/day 0.037 hours/ns 37.412 steps/s 2023-02-23 09:38:30,672 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 198500 39700 69.489 -30958 7616 -38574 -38574 6.8124 3.5384 -0.60931 3.714e+05 2023-02-23 09:38:39,803 INFO [main.py:643]
{rank 0/140} MD step = 199000 step time: 00:00:00.018198 Performance: 646.859 ns/day 0.037 hours/ns 37.434 steps/s 2023-02-23 09:38:44,349 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 199000 39800 69.059 -31008 7569 -38577 -38577 6.8329 3.5447 -0.61401 3.7232e+05 2023-02-23 09:38:53,484 INFO [main.py:643]
{rank 0/140} MD step = 199500 step time: 00:00:00.018212 Performance: 646.820 ns/day 0.037 hours/ns 37.432 steps/s 2023-02-23 09:38:54,474 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 199500 39900 69.447 -31051 7611.4 -38663 -38663 6.8473 3.5496 -0.61693 3.7324e+05 2023-02-23 09:39:03,697 INFO [main.py:643]
{rank 0/140} MD step = 200000 step time: 00:00:00.018310 Performance: 647.201 ns/day 0.037 hours/ns 37.454 steps/s 2023-02-23 09:39:20,282 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 200000 40000 69.729 -30998 7642.4 -38640 -38640 6.8545 3.5543 -0.62471 3.7417e+05 2023-02-23 09:39:29,428 INFO [main.py:643]
{rank 0/140} MD step = 200500 step time: 00:00:00.018200 Performance: 645.707 ns/day 0.037 hours/ns 37.367 steps/s 2023-02-23 09:39:37,579 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 200500 40100 70.642 -30949 7742.5 -38691 -38691 6.8658 3.5621 -0.62716 3.7507e+05 2023-02-23 09:39:51,026 INFO [main.py:643]
{rank 0/140} MD step = 201000 step time: 00:00:00.018215 Performance: 644.723 ns/day 0.037 hours/ns 37.310 steps/s 2023-02-23 09:39:59,289 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 201000 40200 70.835 -31103 7763.6 -38866 -38866 6.8778 3.5667 -0.62833 3.7601e+05 2023-02-23 09:40:08,439 INFO [main.py:643]
{rank 0/140} MD step = 201500 step time: 00:00:00.018195 Performance: 644.244 ns/day 0.037 hours/ns 37.283 steps/s 2023-02-23 09:40:09,446 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 201500 40300 70.238 -30988 7698.2 -38687 -38687 6.8886 3.5727 -0.62824 3.7696e+05 2023-02-23 09:40:18,927 INFO [main.py:643]
{rank 0/140} MD step = 202000 step time: 00:00:00.018185 Performance: 644.592 ns/day 0.037 hours/ns 37.303 steps/s 2023-02-23 09:40:23,377 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 202000 40400 69.27 -31113 7592.1 -38705 -38705 6.8989 3.5783 -0.63314 3.779e+05 2023-02-23 09:40:32,684 INFO [main.py:643]
{rank 0/140} MD step = 202500 step time: 00:00:00.018465 Performance: 644.550 ns/day 0.037 hours/ns 37.300 steps/s 2023-02-23 09:40:36,257 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 202500 40500 70.774 -30962 7756.9 -38719 -38719 6.9137 3.5843 -0.63126 3.7876e+05 2023-02-23 09:40:45,550 INFO [main.py:643]
{rank 0/140} MD step = 203000 step time: 00:00:00.018243 Performance: 644.614 ns/day 0.037 hours/ns 37.304 steps/s 2023-02-23 09:40:52,831 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 203000 40600 70.432 -31097 7719.4 -38817 -38817 6.9219 3.5949 -0.63604 3.7974e+05 2023-02-23 09:41:02,454 INFO [main.py:643]
{rank 0/140} MD step = 203500 step time: 00:00:00.018208 Performance: 644.200 ns/day 0.037 hours/ns 37.280 steps/s 2023-02-23 09:41:03,705 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 203500 40700 69.466 -31107 7613.6 -38720 -38720 6.934 3.6003 -0.63966 3.8062e+05 2023-02-23 09:41:13,238 INFO [main.py:643]
{rank 0/140} MD step = 204000 step time: 00:00:00.018241 Performance: 644.510 ns/day 0.037 hours/ns 37.298 steps/s 2023-02-23 09:41:14,209 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 204000 40800 69.517 -30950 7619.1 -38569 -38569 6.9452 3.6085 -0.63922 3.8162e+05 2023-02-23 09:41:23,757 INFO [main.py:643]
{rank 0/140} MD step = 204500 step time: 00:00:00.018681 Performance: 644.849 ns/day 0.037 hours/ns 37.318 steps/s 2023-02-23 09:41:24,824 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 204500 40900 69.174 -31070 7581.5 -38651 -38651 6.9581 3.6115 -0.6366 3.8254e+05 2023-02-23 09:41:34,087 INFO [main.py:643]
{rank 0/140} MD step = 205000 step time: 00:00:00.018308 Performance: 645.210 ns/day 0.037 hours/ns 37.339 steps/s 2023-02-23 09:41:38,981 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 205000 41000 70.575 -30913 7735.1 -38648 -38648 6.97 3.6169 -0.64112 3.8348e+05 2023-02-23 09:41:48,419 INFO [main.py:643]
{rank 0/140} MD step = 205500 step time: 00:00:00.019523 Performance: 645.099 ns/day 0.037 hours/ns 37.332 steps/s 2023-02-23 09:41:53,551 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 205500 41100 69.33 -30960 7598.6 -38559 -38559 6.9822 3.6207 -0.64581 3.8442e+05 2023-02-23 09:42:02,851 INFO [main.py:643]
{rank 0/140} MD step = 206000 step time: 00:00:00.018260 Performance: 644.978 ns/day 0.037 hours/ns 37.325 steps/s 2023-02-23 09:42:06,983 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 206000 41200 69.958 -31111 7667.5 -38779 -38779 7.0005 3.6231 -0.64935 3.8532e+05 2023-02-23 09:42:16,200 INFO [main.py:643]
{rank 0/140} MD step = 206500 step time: 00:00:00.018255 Performance: 644.983 ns/day 0.037 hours/ns 37.325 steps/s 2023-02-23 09:42:16,781 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 206500 41300 70.238 -30848 7698.1 -38546 -38546 7.0158 3.6275 -0.65754 3.8627e+05 2023-02-23 09:42:26,426 INFO [main.py:643]
{rank 0/140} MD step = 207000 step time: 00:00:00.018214 Performance: 645.352 ns/day 0.037 hours/ns 37.347 steps/s 2023-02-23 09:42:33,344 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 207000 41400 69.842 -31062 7654.7 -38717 -38717 7.0282 3.6333 -0.6621 3.8713e+05 2023-02-23 09:42:42,486 INFO [main.py:643]
{rank 0/140} MD step = 207500 step time: 00:00:00.018233 Performance: 645.042 ns/day 0.037 hours/ns 37.329 steps/s 2023-02-23 09:42:47,438 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 207500 41500 69.957 -31004 7667.3 -38671 -38671 7.0397 3.6351 -0.66415 3.8806e+05 2023-02-23 09:42:56,715 INFO [main.py:643]
{rank 0/140} MD step = 208000 step time: 00:00:00.018197 Performance: 644.945 ns/day 0.037 hours/ns 37.323 steps/s 2023-02-23 09:43:01,849 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 208000 41600 69.03 -31147 7565.8 -38712 -38712 7.0578 3.6404 -0.66602 3.8903e+05 2023-02-23 09:43:11,032 INFO [main.py:643]
{rank 0/140} MD step = 208500 step time: 00:00:00.018071 Performance: 644.839 ns/day 0.037 hours/ns 37.317 steps/s 2023-02-23 09:43:12,140 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 208500 41700 70.472 -30914 7723.8 -38637 -38637 7.0667 3.6438 -0.66934 3.9002e+05 2023-02-23 09:43:21,361 INFO [main.py:643]
{rank 0/140} MD step = 209000 step time: 00:00:00.018221 Performance: 645.193 ns/day 0.037 hours/ns 37.338 steps/s 2023-02-23 09:43:29,638 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 209000 41800 70.476 -30885 7724.2 -38609 -38609 7.0812 3.6473 -0.67229 3.9097e+05 2023-02-23 09:43:38,958 INFO [main.py:643]
{rank 0/140} MD step = 209500 step time: 00:00:00.018191 Performance: 644.710 ns/day 0.037 hours/ns 37.310 steps/s 2023-02-23 09:43:39,987 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 209500 41900 70.284 -31025 7703.2 -38728 -38728 7.0926 3.6568 -0.68093 3.9187e+05 2023-02-23 09:43:49,138 INFO [main.py:643]
{rank 0/140} MD step = 210000 step time: 00:00:00.018077 Performance: 645.079 ns/day 0.037 hours/ns 37.331 steps/s 2023-02-23 09:43:49,890 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 210000 42000 69.302 -31042 7595.5 -38637 -38637 7.1062 3.6605 -0.68712 3.928e+05 2023-02-23 09:43:59,323 INFO [main.py:643]
{rank 0/140} MD step = 210500 step time: 00:00:00.018149 Performance: 645.446 ns/day 0.037 hours/ns 37.352 steps/s 2023-02-23 09:44:04,595 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 210500 42100 70.786 -30956 7758.3 -38714 -38714 7.1176 3.6658 -0.68817 3.9377e+05 2023-02-23 09:44:13,746 INFO [main.py:643]
{rank 0/140} MD step = 211000 step time: 00:00:00.018193 Performance: 645.328 ns/day 0.037 hours/ns 37.345 steps/s 2023-02-23 09:44:14,837 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 211000 42200 69.557 -31061 7623.6 -38685 -38685 7.1316 3.6703 -0.68812 3.9472e+05 2023-02-23 09:44:24,040 INFO [main.py:643]
{rank 0/140} MD step = 211500 step time: 00:00:00.018135 Performance: 645.680 ns/day 0.037 hours/ns 37.366 steps/s 2023-02-23 09:44:25,058 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 211500 42300 70.416 -30992 7717.7 -38709 -38709 7.1461 3.6756 -0.6926 3.9571e+05 2023-02-23 09:44:34,232 INFO [main.py:643]
{rank 0/140} MD step = 212000 step time: 00:00:00.018128 Performance: 646.044 ns/day 0.037 hours/ns 37.387 steps/s 2023-02-23 09:44:35,313 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 212000 42400 70.347 -31090 7710.1 -38801 -38801 7.1593 3.6842 -0.69496 3.9658e+05 2023-02-23 09:44:44,535 INFO [main.py:643]
{rank 0/140} MD step = 212500 step time: 00:00:00.018244 Performance: 646.393 ns/day 0.037 hours/ns 37.407 steps/s 2023-02-23 09:44:45,658 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 212500 42500 71.192 -30906 7802.7 -38708 -38708 7.171 3.6944 -0.69652 3.9751e+05 2023-02-23 09:44:54,822 INFO [main.py:643]
{rank 0/140} MD step = 213000 step time: 00:00:00.018134 Performance: 646.743 ns/day 0.037 hours/ns 37.427 steps/s 2023-02-23 09:44:58,123 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 213000 42600 70.392 -30904 7715.1 -38620 -38620 7.1807 3.6982 -0.70046 3.9841e+05 2023-02-23 09:45:07,446 INFO [main.py:643]
{rank 0/140} MD step = 213500 step time: 00:00:00.018357 Performance: 646.826 ns/day 0.037 hours/ns 37.432 steps/s 2023-02-23 09:45:08,478 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 213500 42700 70.816 -30908 7761.6 -38669 -38669 7.1865 3.7023 -0.70161 3.9934e+05 2023-02-23 09:45:17,660 INFO [main.py:643]
{rank 0/140} MD step = 214000 step time: 00:00:00.018114 Performance: 647.182 ns/day 0.037 hours/ns 37.453 steps/s 2023-02-23 09:45:19,614 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 214000 42800 70.216 -31101 7695.8 -38797 -38797 7.1895 3.7081 -0.70499 4.0027e+05 2023-02-23 09:45:29,059 INFO [main.py:643]
{rank 0/140} MD step = 214500 step time: 00:00:00.018263 Performance: 647.402 ns/day 0.037 hours/ns 37.465 steps/s 2023-02-23 09:45:30,136 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 214500 42900 69.04 -31139 7566.9 -38706 -38706 7.1922 3.7135 -0.7092 4.0125e+05 2023-02-23 09:45:39,600 INFO [main.py:643]
{rank 0/140} MD step = 215000 step time: 00:00:00.018241 Performance: 647.719 ns/day 0.037 hours/ns 37.484 steps/s 2023-02-23 09:45:40,530 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 215000 43000 70.222 -30975 7696.4 -38671 -38671 7.2017 3.7186 -0.70942 4.0223e+05 2023-02-23 09:45:49,821 INFO [main.py:643]
{rank 0/140} MD step = 215500 step time: 00:00:00.018471 Performance: 648.070 ns/day 0.037 hours/ns 37.504 steps/s 2023-02-23 09:45:50,624 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 215500 43100 70.533 -30806 7730.5 -38536 -38536 7.205 3.7202 -0.71143 4.0322e+05 2023-02-23 09:45:59,999 INFO [main.py:643]
{rank 0/140} MD step = 216000 step time: 00:00:00.018353 Performance: 648.425 ns/day 0.037 hours/ns 37.525 steps/s 2023-02-23 09:46:01,048 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 216000 43200 69.817 -31176 7652 -38828 -38828 7.2135 3.7286 -0.71257 4.0408e+05 2023-02-23 09:46:10,187 INFO [main.py:643]
{rank 0/140} MD step = 216500 step time: 00:00:00.018178 Performance: 648.778 ns/day 0.037 hours/ns 37.545 steps/s 2023-02-23 09:46:15,139 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 216500 43300 70.043 -31035 7676.8 -38712 -38712 7.2184 3.7321 -0.70977 4.0504e+05 2023-02-23 09:46:24,455 INFO [main.py:643]
{rank 0/140} MD step = 217000 step time: 00:00:00.018420 Performance: 648.671 ns/day 0.037 hours/ns 37.539 steps/s 2023-02-23 09:46:25,284 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 217000 43400 69.649 -30961 7633.7 -38595 -38595 7.2238 3.7338 -0.71076 4.0596e+05 2023-02-23 09:46:34,562 INFO [main.py:643]
{rank 0/140} MD step = 217500 step time: 00:00:00.018239 Performance: 649.031 ns/day 0.037 hours/ns 37.560 steps/s 2023-02-23 09:46:38,820 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 217500 43500 69.642 -30975 7632.8 -38608 -38608 7.226 3.743 -0.71669 4.0692e+05 2023-02-23 09:46:48,001 INFO [main.py:643]
{rank 0/140} MD step = 218000 step time: 00:00:00.018236 Performance: 649.017 ns/day 0.037 hours/ns 37.559 steps/s 2023-02-23 09:46:49,103 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 218000 43600 70.141 -30883 7687.5 -38570 -38570 7.2286 3.7465 -0.7176 4.0787e+05 2023-02-23 09:46:58,239 INFO [main.py:643]
{rank 0/140} MD step = 218500 step time: 00:00:00.018215 Performance: 649.360 ns/day 0.037 hours/ns 37.579 steps/s 2023-02-23 09:47:06,632 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 218500 43700 70.986 -30978 7780.2 -38758 -38758 7.2375 3.7542 -0.71638 4.0881e+05 2023-02-23 09:47:16,038 INFO [main.py:643]
{rank 0/140} MD step = 219000 step time: 00:00:00.018353 Performance: 648.860 ns/day 0.037 hours/ns 37.550 steps/s 2023-02-23 09:47:17,322 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 219000 43800 70.093 -30866 7682.3 -38549 -38549 7.2498 3.7615 -0.7194 4.0978e+05 2023-02-23 09:47:26,472 INFO [main.py:643]
{rank 0/140} MD step = 219500 step time: 00:00:00.018935 Performance: 649.180 ns/day 0.037 hours/ns 37.568 steps/s 2023-02-23 09:47:30,191 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 219500 43900 69.703 -31008 7639.5 -38647 -38647 7.256 3.7675 -0.72343 4.1074e+05 2023-02-23 09:47:39,442 INFO [main.py:643]
{rank 0/140} MD step = 220000 step time: 00:00:00.018246 Performance: 649.218 ns/day 0.037 hours/ns 37.570 steps/s 2023-02-23 09:47:40,461 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 220000 44000 71.224 -30827 7806.3 -38633 -38633 7.2649 3.7729 -0.7276 4.1171e+05 2023-02-23 09:47:49,583 INFO [main.py:643]
{rank 0/140} MD step = 220500 step time: 00:00:00.018255 Performance: 649.568 ns/day 0.037 hours/ns 37.591 steps/s 2023-02-23 09:47:50,767 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 220500 44100 70.835 -30899 7763.6 -38662 -38662 7.2714 3.7777 -0.72425 4.1259e+05 2023-02-23 09:47:59,933 INFO [main.py:643]
{rank 0/140} MD step = 221000 step time: 00:00:00.018236 Performance: 649.894 ns/day 0.037 hours/ns 37.610 steps/s 2023-02-23 09:48:01,115 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 221000 44200 70.724 -30982 7751.4 -38734 -38734 7.2802 3.7817 -0.72341 4.1352e+05 2023-02-23 09:48:10,240 INFO [main.py:643]
{rank 0/140} MD step = 221500 step time: 00:00:00.018159 Performance: 650.224 ns/day 0.037 hours/ns 37.629 steps/s 2023-02-23 09:48:11,242 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 221500 44300 69.198 -31171 7584.2 -38755 -38755 7.288 3.7836 -0.72415 4.1442e+05 2023-02-23 09:48:20,439 INFO [main.py:643]
{rank 0/140} MD step = 222000 step time: 00:00:00.018171 Performance: 650.565 ns/day 0.037 hours/ns 37.648 steps/s 2023-02-23 09:48:23,935 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 222000 44400 68.648 -31201 7523.9 -38725 -38725 7.297 3.7863 -0.72376 4.1541e+05 2023-02-23 09:48:33,486 INFO [main.py:643]
{rank 0/140} MD step = 222500 step time: 00:00:00.018300 Performance: 650.591 ns/day 0.037 hours/ns 37.650 steps/s 2023-02-23 09:48:34,583 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 222500 44500 69.926 -31099 7664 -38763 -38763 7.3103 3.7903 -0.72202 4.1635e+05 2023-02-23 09:48:43,746 INFO [main.py:643]
{rank 0/140} MD step = 223000 step time: 00:00:00.018184 Performance: 650.922 ns/day 0.037 hours/ns 37.669 steps/s 2023-02-23 09:48:44,293 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 223000 44600 69.882 -30961 7659.1 -38620 -38620 7.3178 3.7956 -0.72319 4.1727e+05 2023-02-23 09:48:56,806 INFO [main.py:643]
{rank 0/140} MD step = 223500 step time: 00:00:00.018184 Performance: 650.946 ns/day 0.037 hours/ns 37.670 steps/s 2023-02-23 09:49:00,715 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 223500 44700 68.235 -31240 7478.7 -38718 -38718 7.33 3.8034 -0.72334 4.1817e+05 2023-02-23 09:49:09,901 INFO [main.py:643]
{rank 0/140} MD step = 224000 step time: 00:00:00.018080 Performance: 650.965 ns/day 0.037 hours/ns 37.672 steps/s 2023-02-23 09:49:11,087 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 224000 44800 70.409 -30829 7716.9 -38546 -38546 7.3447 3.806 -0.72841 4.1912e+05 2023-02-23 09:49:20,197 INFO [main.py:643]
{rank 0/140} MD step = 224500 step time: 00:00:00.018174 Performance: 651.291 ns/day 0.037 hours/ns 37.690 steps/s 2023-02-23 09:49:20,995 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 224500 44900 69.209 -31113 7585.4 -38698 -38698 7.3619 3.8092 -0.73292 4.2007e+05 2023-02-23 09:49:30,372 INFO [main.py:643]
{rank 0/140} MD step = 225000 step time: 00:00:00.018192 Performance: 651.628 ns/day 0.037 hours/ns 37.710 steps/s 2023-02-23 09:49:31,243 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 225000 45000 69.508 -31131 7618.1 -38749 -38749 7.3747 3.8143 -0.73267 4.2096e+05 2023-02-23 09:49:40,562 INFO [main.py:643]
{rank 0/140} MD step = 225500 step time: 00:00:00.018063 Performance: 651.963 ns/day 0.037 hours/ns 37.729 steps/s 2023-02-23 09:49:51,626 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 225500 45100 70.067 -31015 7679.4 -38695 -38695 7.388 3.8231 -0.73663 4.219e+05 2023-02-23 09:50:00,749 INFO [main.py:643]
{rank 0/140} MD step = 226000 step time: 00:00:00.018224 Performance: 651.209 ns/day 0.037 hours/ns 37.686 steps/s 2023-02-23 09:50:03,135 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 226000 45200 69.431 -31226 7609.7 -38835 -38835 7.4012 3.8288 -0.73173 4.2279e+05 2023-02-23 09:50:12,708 INFO [main.py:643]
{rank 0/140} MD step = 226500 step time: 00:00:00.018153 Performance: 651.351 ns/day 0.037 hours/ns 37.694 steps/s 2023-02-23 09:50:16,071 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 226500 45300 69.782 -30902 7648.2 -38550 -38550 7.4161 3.8343 -0.73199 4.2384e+05 2023-02-23 09:50:25,292 INFO [main.py:643]
{rank 0/140} MD step = 227000 step time: 00:00:00.018269 Performance: 651.424 ns/day 0.037 hours/ns 37.698 steps/s 2023-02-23 09:50:30,519 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 227000 45400 70.388 -30877 7714.6 -38592 -38592 7.4292 3.8413 -0.7314 4.2481e+05 2023-02-23 09:50:39,962 INFO [main.py:643]
{rank 0/140} MD step = 227500 step time: 00:00:00.018305 Performance: 651.272 ns/day 0.037 hours/ns 37.689 steps/s 2023-02-23 09:50:43,553 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 227500 45500 70.208 -30970 7694.9 -38665 -38665 7.4428 3.8472 -0.73113 4.2576e+05 2023-02-23 09:50:52,804 INFO [main.py:643]
{rank 0/140} MD step = 228000 step time: 00:00:00.018403 Performance: 651.318 ns/day 0.037 hours/ns 37.692 steps/s 2023-02-23 09:50:53,816 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 228000 45600 69.882 -30927 7659.2 -38586 -38586 7.4597 3.8556 -0.72944 4.2676e+05 2023-02-23 09:51:03,227 INFO [main.py:643]
{rank 0/140} MD step = 228500 step time: 00:00:00.018130 Performance: 651.624 ns/day 0.037 hours/ns 37.710 steps/s 2023-02-23 09:51:04,382 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 228500 45700 69.753 -31156 7645 -38801 -38801 7.4727 3.8584 -0.72838 4.2761e+05 2023-02-23 09:51:13,590 INFO [main.py:643]
{rank 0/140} MD step = 229000 step time: 00:00:00.018206 Performance: 651.935 ns/day 0.037 hours/ns 37.728 steps/s 2023-02-23 09:51:14,704 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 229000 45800 70.171 -31026 7690.8 -38717 -38717 7.4882 3.8656 -0.72557 4.2853e+05 2023-02-23 09:51:23,986 INFO [main.py:643]
{rank 0/140} MD step = 229500 step time: 00:00:00.018383 Performance: 652.241 ns/day 0.037 hours/ns 37.745 steps/s 2023-02-23 09:51:24,898 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 229500 45900 69.705 -30981 7639.8 -38621 -38621 7.5038 3.8712 -0.72861 4.2946e+05 2023-02-23 09:51:34,094 INFO [main.py:643]
{rank 0/140} MD step = 230000 step time: 00:00:00.018082 Performance: 652.577 ns/day 0.037 hours/ns 37.765 steps/s 2023-02-23 09:51:35,261 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 230000 46000 70.278 -30909 7702.5 -38612 -38612 7.517 3.8806 -0.7333 4.3035e+05 2023-02-23 09:51:44,441 INFO [main.py:643]
{rank 0/140} MD step = 230500 step time: 00:00:00.018236 Performance: 652.886 ns/day 0.037 hours/ns 37.783 steps/s 2023-02-23 09:51:45,250 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 230500 46100 69.668 -30860 7635.7 -38496 -38496 7.5319 3.8858 -0.73826 4.3128e+05 2023-02-23 09:51:54,575 INFO [main.py:643]
{rank 0/140} MD step = 231000 step time: 00:00:00.018208 Performance: 653.218 ns/day 0.037 hours/ns 37.802 steps/s 2023-02-23 09:51:55,476 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 231000 46200 70.093 -30822 7682.3 -38504 -38504 7.5463 3.8934 -0.73877 4.3219e+05 2023-02-23 09:52:04,814 INFO [main.py:643]
{rank 0/140} MD step = 231500 step time: 00:00:00.018161 Performance: 653.536 ns/day 0.037 hours/ns 37.820 steps/s 2023-02-23 09:52:06,058 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 231500 46300 70.553 -30789 7732.7 -38522 -38522 7.5593 3.8975 -0.74543 4.3313e+05 2023-02-23 09:52:15,216 INFO [main.py:643]
{rank 0/140} MD step = 232000 step time: 00:00:00.018252 Performance: 653.837 ns/day 0.037 hours/ns 37.838 steps/s 2023-02-23 09:52:24,123 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 232000 46400 69.235 -31046 7588.3 -38635 -38635 7.5697 3.903 -0.75059 4.3408e+05 2023-02-23 09:52:33,276 INFO [main.py:643]
{rank 0/140} MD step = 232500 step time: 00:00:00.018175 Performance: 653.322 ns/day 0.037 hours/ns 37.808 steps/s 2023-02-23 09:52:37,945 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 232500 46500 69.079 -31071 7571.1 -38642 -38642 7.5901 3.9087 -0.75136 4.3506e+05 2023-02-23 09:52:47,137 INFO [main.py:643]
{rank 0/140} MD step = 233000 step time: 00:00:00.018238 Performance: 653.254 ns/day 0.037 hours/ns 37.804 steps/s 2023-02-23 09:53:03,149 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 233000 46600 70.365 -31086 7712.1 -38798 -38798 7.6035 3.9129 -0.75246 4.3597e+05 2023-02-23 09:53:12,284 INFO [main.py:643]
{rank 0/140} MD step = 233500 step time: 00:00:00.018157 Performance: 651.996 ns/day 0.037 hours/ns 37.731 steps/s 2023-02-23 09:53:16,148 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 233500 46700 70.314 -31077 7706.5 -38784 -38784 7.6228 3.9184 -0.75239 4.369e+05 2023-02-23 09:53:25,838 INFO [main.py:643]
{rank 0/140} MD step = 234000 step time: 00:00:00.018263 Performance: 651.964 ns/day 0.037 hours/ns 37.729 steps/s 2023-02-23 09:53:33,328 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 234000 46800 69.933 -31079 7664.7 -38743 -38743 7.6388 3.9228 -0.75716 4.378e+05 2023-02-23 09:53:42,476 INFO [main.py:643]
{rank 0/140} MD step = 234500 step time: 00:00:00.018097 Performance: 651.609 ns/day 0.037 hours/ns 37.709 steps/s 2023-02-23 09:53:43,907 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 234500 46900 70.775 -30915 7757 -38672 -38672 7.6493 3.9277 -0.76068 4.3868e+05 2023-02-23 09:53:53,166 INFO [main.py:643]
{rank 0/140} MD step = 235000 step time: 00:00:00.018338 Performance: 651.878 ns/day 0.037 hours/ns 37.724 steps/s 2023-02-23 09:53:54,306 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 235000 47000 70.427 -30963 7718.8 -38682 -38682 7.6679 3.9317 -0.75576 4.3959e+05 2023-02-23 09:54:03,470 INFO [main.py:643]
{rank 0/140} MD step = 235500 step time: 00:00:00.018298 Performance: 652.186 ns/day 0.037 hours/ns 37.742 steps/s 2023-02-23 09:54:04,793 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 235500 47100 69.516 -31154 7619 -38773 -38773 7.6802 3.9366 -0.75286 4.4051e+05 2023-02-23 09:54:13,932 INFO [main.py:643]
{rank 0/140} MD step = 236000 step time: 00:00:00.018240 Performance: 652.477 ns/day 0.037 hours/ns 37.759 steps/s 2023-02-23 09:54:15,474 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 236000 47200 70.12 -30991 7685.2 -38677 -38677 7.6886 3.9453 -0.75147 4.4146e+05 2023-02-23 09:54:24,659 INFO [main.py:643]
{rank 0/140} MD step = 236500 step time: 00:00:00.018172 Performance: 652.739 ns/day 0.037 hours/ns 37.774 steps/s 2023-02-23 09:54:29,577 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 236500 47300 69.488 -31056 7616 -38672 -38672 7.7001 3.9508 -0.75391 4.4241e+05 2023-02-23 09:54:38,743 INFO [main.py:643]
{rank 0/140} MD step = 237000 step time: 00:00:00.018171 Performance: 652.651 ns/day 0.037 hours/ns 37.769 steps/s 2023-02-23 09:54:39,857 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 237000 47400 69.391 -31084 7605.4 -38689 -38689 7.7156 3.9556 -0.75539 4.4333e+05 2023-02-23 09:54:49,010 INFO [main.py:643]
{rank 0/140} MD step = 237500 step time: 00:00:00.018179 Performance: 652.959 ns/day 0.037 hours/ns 37.787 steps/s 2023-02-23 09:54:50,051 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 237500 47500 69.932 -30957 7664.7 -38622 -38622 7.7253 3.9649 -0.75808 4.4428e+05 2023-02-23 09:54:59,235 INFO [main.py:643]
{rank 0/140} MD step = 238000 step time: 00:00:00.018075 Performance: 653.271 ns/day 0.037 hours/ns 37.805 steps/s 2023-02-23 09:55:00,235 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 238000 47600 70.084 -30954 7681.3 -38635 -38635 7.735 3.9714 -0.7604 4.4519e+05 2023-02-23 09:55:09,447 INFO [main.py:643]
{rank 0/140} MD step = 238500 step time: 00:00:00.018318 Performance: 653.583 ns/day 0.037 hours/ns 37.823 steps/s 2023-02-23 09:55:14,646 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 238500 47700 69.974 -31172 7669.3 -38842 -38842 7.7477 3.9796 -0.75751 4.4612e+05 2023-02-23 09:55:23,902 INFO [main.py:643]
{rank 0/140} MD step = 239000 step time: 00:00:00.018231 Performance: 653.455 ns/day 0.037 hours/ns 37.816 steps/s 2023-02-23 09:55:33,228 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 239000 47800 70.202 -30918 7694.2 -38612 -38612 7.7552 3.9867 -0.75663 4.4707e+05 2023-02-23 09:55:42,516 INFO [main.py:643]
{rank 0/140} MD step = 239500 step time: 00:00:00.018342 Performance: 652.900 ns/day 0.037 hours/ns 37.784 steps/s 2023-02-23 09:55:51,265 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 239500 47900 70.994 -30870 7781 -38651 -38651 7.7649 3.9909 -0.76414 4.4808e+05 2023-02-23 09:56:00,416 INFO [main.py:643]
{rank 0/140} MD step = 240000 step time: 00:00:00.018094 Performance: 652.420 ns/day 0.037 hours/ns 37.756 steps/s 2023-02-23 09:56:01,195 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 240000 48000 70.239 -30901 7698.3 -38599 -38599 7.7765 3.9976 -0.77204 4.4905e+05 2023-02-23 09:56:13,150 INFO [main.py:643]
{rank 0/140} MD step = 240500 step time: 00:00:00.018408 Performance: 652.473 ns/day 0.037 hours/ns 37.759 steps/s 2023-02-23 09:56:14,457 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 240500 48100 70.64 -31055 7742.2 -38797 -38797 7.7886 3.9996 -0.77176 4.4996e+05 2023-02-23 09:56:23,735 INFO [main.py:643]
{rank 0/140} MD step = 241000 step time: 00:00:00.018238 Performance: 652.744 ns/day 0.037 hours/ns 37.775 steps/s 2023-02-23 09:56:27,123 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 241000 48200 69.809 -31004 7651.2 -38655 -38655 7.8 4.0059 -0.7747 4.5089e+05 2023-02-23 09:56:40,805 INFO [main.py:643]
{rank 0/140} MD step = 241500 step time: 00:00:00.018383 Performance: 652.353 ns/day 0.037 hours/ns 37.752 steps/s 2023-02-23 09:56:41,992 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 241500 48300 69.575 -31003 7625.5 -38628 -38628 7.8173 4.0122 -0.77643 4.5183e+05 2023-02-23 09:56:51,150 INFO [main.py:643]
{rank 0/140} MD step = 242000 step time: 00:00:00.018168 Performance: 652.648 ns/day 0.037 hours/ns 37.769 steps/s 2023-02-23 09:56:55,160 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 242000 48400 68.966 -31064 7558.7 -38622 -38622 7.8306 4.0139 -0.77353 4.5275e+05 2023-02-23 09:57:04,357 INFO [main.py:643]
{rank 0/140} MD step = 242500 step time: 00:00:00.018217 Performance: 652.651 ns/day 0.037 hours/ns 37.769 steps/s 2023-02-23 09:57:07,663 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 242500 48500 70.494 -30955 7726.3 -38681 -38681 7.8445 4.0193 -0.776 4.5364e+05 2023-02-23 09:57:16,978 INFO [main.py:643]
{rank 0/140} MD step = 243000 step time: 00:00:00.018204 Performance: 652.714 ns/day 0.037 hours/ns 37.773 steps/s 2023-02-23 09:57:20,711 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 243000 48600 70.01 -30965 7673.2 -38638 -38638 7.8566 4.0251 -0.77225 4.5455e+05 2023-02-23 09:57:34,277 INFO [main.py:643]
{rank 0/140} MD step = 243500 step time: 00:00:00.018199 Performance: 652.303 ns/day 0.037 hours/ns 37.749 steps/s 2023-02-23 09:57:35,348 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 243500 48700 70.556 -30783 7733 -38516 -38516 7.8663 4.0282 -0.77366 4.5552e+05 2023-02-23 09:57:44,473 INFO [main.py:643]
{rank 0/140} MD step = 244000 step time: 00:00:00.018310 Performance: 652.611 ns/day 0.037 hours/ns 37.767 steps/s 2023-02-23 09:58:05,569 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 244000 48800 69.901 -31105 7661.3 -38767 -38767 7.8779 4.0331 -0.7717 4.5647e+05 2023-02-23 09:58:15,043 INFO [main.py:643]
{rank 0/140} MD step = 244500 step time: 00:00:00.018106 Performance: 650.869 ns/day 0.037 hours/ns 37.666 steps/s 2023-02-23 09:58:15,591 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 244500 48900 69.72 -31026 7641.4 -38667 -38667 7.8909 4.0409 -0.76969 4.5738e+05 2023-02-23 09:58:25,235 INFO [main.py:643]
{rank 0/140} MD step = 245000 step time: 00:00:00.018123 Performance: 651.177 ns/day 0.037 hours/ns 37.684 steps/s 2023-02-23 09:58:26,317 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 245000 49000 69.915 -30975 7662.8 -38637 -38637 7.9018 4.0412 -0.76938 4.5832e+05 2023-02-23 09:58:35,478 INFO [main.py:643]
{rank 0/140} MD step = 245500 step time: 00:00:00.044238 Performance: 651.480 ns/day 0.037 hours/ns 37.701 steps/s 2023-02-23 09:58:36,557 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 245500 49100 69.863 -31040 7657.1 -38697 -38697 7.9127 4.0478 -0.7709 4.5925e+05 2023-02-23 09:58:45,675 INFO [main.py:643]
{rank 0/140} MD step = 246000 step time: 00:00:00.018056 Performance: 651.786 ns/day 0.037 hours/ns 37.719 steps/s 2023-02-23 09:58:53,247 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 246000 49200 69.37 -31044 7603 -38647 -38647 7.9273 4.0564 -0.77463 4.602e+05 2023-02-23 09:59:02,369 INFO [main.py:643]
{rank 0/140} MD step = 246500 step time: 00:00:00.018200 Performance: 651.443 ns/day 0.037 hours/ns 37.699 steps/s 2023-02-23 09:59:06,426 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 246500 49300 70.748 -30984 7754.1 -38738 -38738 7.9391 4.0624 -0.77673 4.6118e+05 2023-02-23 09:59:15,607 INFO [main.py:643]
{rank 0/140} MD step = 247000 step time: 00:00:00.018270 Performance: 651.446 ns/day 0.037 hours/ns 37.699 steps/s 2023-02-23 09:59:16,715 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 247000 49400 69.35 -31199 7600.9 -38800 -38800 7.9552 4.0701 -0.77712 4.6213e+05 2023-02-23 09:59:25,838 INFO [main.py:643]
{rank 0/140} MD step = 247500 step time: 00:00:00.018166 Performance: 651.747 ns/day 0.037 hours/ns 37.717 steps/s 2023-02-23 09:59:42,612 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 247500 49500 69.162 -31081 7580.3 -38661 -38661 7.9669 4.0739 -0.77534 4.631e+05 2023-02-23 09:59:51,752 INFO [main.py:643]
{rank 0/140} MD step = 248000 step time: 00:00:00.018182 Performance: 650.494 ns/day 0.037 hours/ns 37.644 steps/s 2023-02-23 09:59:59,621 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 248000 49600 69.477 -31066 7614.7 -38681 -38681 7.9816 4.0813 -0.77393 4.6403e+05 2023-02-23 10:00:08,792 INFO [main.py:643]
{rank 0/140} MD step = 248500 step time: 00:00:00.018172 Performance: 650.124 ns/day 0.037 hours/ns 37.623 steps/s 2023-02-23 10:00:12,919 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 248500 49700 70.21 -30960 7695.1 -38655 -38655 7.9986 4.0832 -0.77802 4.6494e+05 2023-02-23 10:00:22,214 INFO [main.py:643]
{rank 0/140} MD step = 249000 step time: 00:00:00.018163 Performance: 650.111 ns/day 0.037 hours/ns 37.622 steps/s 2023-02-23 10:00:42,328 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 249000 49800 71.271 -30812 7811.4 -38623 -38623 8.0079 4.09 -0.78265 4.6588e+05 2023-02-23 10:00:51,992 INFO [main.py:643]
{rank 0/140} MD step = 249500 step time: 00:00:00.018038 Performance: 648.499 ns/day 0.037 hours/ns 37.529 steps/s 2023-02-23 10:01:00,274 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 249500 49900 70.253 -31118 7699.8 -38818 -38818 8.0167 4.0974 -0.78081 4.6674e+05 2023-02-23 10:01:09,573 INFO [main.py:643]
{rank 0/140} MD step = 250000 step time: 00:00:00.018262 Performance: 648.085 ns/day 0.037 hours/ns 37.505 steps/s 2023-02-23 10:01:10,115 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 250000 50000 69.567 -30993 7624.6 -38618 -38618 8.026 4.1035 -0.78145 4.6766e+05 2023-02-23 10:01:19,865 INFO [main.py:643]
{rank 0/140} MD step = 250500 step time: 00:00:00.018249 Performance: 648.380 ns/day 0.037 hours/ns 37.522 steps/s 2023-02-23 10:01:20,828 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 250500 50100 70.583 -30857 7735.9 -38593 -38593 8.0369 4.1103 -0.78319 4.6864e+05 2023-02-23 10:01:30,066 INFO [main.py:643]
{rank 0/140} MD step = 251000 step time: 00:00:00.018191 Performance: 648.683 ns/day 0.037 hours/ns 37.540 steps/s 2023-02-23 10:01:31,080 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 251000 50200 70.891 -30998 7769.8 -38768 -38768 8.0491 4.12 -0.7797 4.6955e+05 2023-02-23 10:01:40,359 INFO [main.py:643]
{rank 0/140} MD step = 251500 step time: 00:00:00.018280 Performance: 648.976 ns/day 0.037 hours/ns 37.556 steps/s 2023-02-23 10:01:45,153 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 251500 50300 70.259 -30997 7700.4 -38698 -38698 8.0622 4.1262 -0.77778 4.7046e+05 2023-02-23 10:01:54,609 INFO [main.py:643]
{rank 0/140} MD step = 252000 step time: 00:00:00.018234 Performance: 648.885 ns/day 0.037 hours/ns 37.551 steps/s 2023-02-23 10:01:58,273 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 252000 50400 69.764 -30954 7646.2 -38601 -38601 8.072 4.1324 -0.78018 4.7145e+05 2023-02-23 10:02:07,786 INFO [main.py:643]
{rank 0/140} MD step = 252500 step time: 00:00:00.018204 Performance: 648.899 ns/day 0.037 hours/ns 37.552 steps/s 2023-02-23 10:02:11,321 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 252500 50500 69.483 -31058 7615.4 -38673 -38673 8.089 4.1426 -0.77936 4.7235e+05 2023-02-23 10:02:20,578 INFO [main.py:643]
{rank 0/140} MD step = 253000 step time: 00:00:00.018421 Performance: 648.949 ns/day 0.037 hours/ns 37.555 steps/s 2023-02-23 10:02:21,388 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 253000 50600 70.573 -30935 7734.9 -38670 -38670 8.1005 4.1521 -0.77767 4.7331e+05 2023-02-23 10:02:30,745 INFO [main.py:643]
{rank 0/140} MD step = 253500 step time: 00:00:00.018128 Performance: 649.252 ns/day 0.037 hours/ns 37.572 steps/s 2023-02-23 10:02:31,641 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 253500 50700 70.091 -30966 7682.1 -38648 -38648 8.1181 4.1538 -0.77876 4.7432e+05 2023-02-23 10:02:40,938 INFO [main.py:643]
{rank 0/140} MD step = 254000 step time: 00:00:00.018914 Performance: 649.551 ns/day 0.037 hours/ns 37.590 steps/s 2023-02-23 10:02:45,413 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 254000 50800 70.731 -30884 7752.2 -38636 -38636 8.1305 4.1593 -0.77659 4.7521e+05 2023-02-23 10:02:54,572 INFO [main.py:643]
{rank 0/140} MD step = 254500 step time: 00:00:00.018098 Performance: 649.519 ns/day 0.037 hours/ns 37.588 steps/s 2023-02-23 10:03:02,417 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 254500 50900 69.483 -30992 7615.4 -38607 -38607 8.145 4.166 -0.77401 4.7615e+05 2023-02-23 10:03:11,584 INFO [main.py:643]
{rank 0/140} MD step = 255000 step time: 00:00:00.018185 Performance: 649.164 ns/day 0.037 hours/ns 37.567 steps/s 2023-02-23 10:03:23,566 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 255000 51000 68.977 -31151 7560 -38711 -38711 8.1617 4.1723 -0.77226 4.7701e+05 2023-02-23 10:03:32,885 INFO [main.py:643]
{rank 0/140} MD step = 255500 step time: 00:00:00.018083 Performance: 648.402 ns/day 0.037 hours/ns 37.523 steps/s 2023-02-23 10:03:33,930 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 255500 51100 71.128 -30849 7795.7 -38644 -38644 8.1778 4.1773 -0.76965 4.7797e+05 2023-02-23 10:03:43,100 INFO [main.py:643]
{rank 0/140} MD step = 256000 step time: 00:00:00.018202 Performance: 648.698 ns/day 0.037 hours/ns 37.540 steps/s 2023-02-23 10:03:47,816 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 256000 51200 68.383 -31061 7494.8 -38556 -38556 8.1889 4.1797 -0.77337 4.7889e+05 2023-02-23 10:03:56,946 INFO [main.py:643]
{rank 0/140} MD step = 256500 step time: 00:00:00.018269 Performance: 648.648 ns/day 0.037 hours/ns 37.537 steps/s 2023-02-23 10:04:00,239 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 256500 51300 69.804 -30985 7650.7 -38635 -38635 8.2032 4.1837 -0.77185 4.7978e+05 2023-02-23 10:04:13,395 INFO [main.py:643]
{rank 0/140} MD step = 257000 step time: 00:00:00.018307 Performance: 648.352 ns/day 0.037 hours/ns 37.520 steps/s 2023-02-23 10:04:14,493 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 257000 51400 70.819 -30831 7761.8 -38593 -38593 8.2149 4.188 -0.77029 4.8075e+05 2023-02-23 10:04:23,659 INFO [main.py:643]
{rank 0/140} MD step = 257500 step time: 00:00:00.018118 Performance: 648.641 ns/day 0.037 hours/ns 37.537 steps/s 2023-02-23 10:04:24,192 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 257500 51500 70.162 -31015 7689.9 -38705 -38705 8.2266 4.1984 -0.77197 4.8165e+05 2023-02-23 10:04:33,825 INFO [main.py:643]
{rank 0/140} MD step = 258000 step time: 00:00:00.018212 Performance: 648.939 ns/day 0.037 hours/ns 37.554 steps/s 2023-02-23 10:04:53,680 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 258000 51600 69.967 -31045 7668.5 -38714 -38714 8.2319 4.2036 -0.76719 4.8254e+05 2023-02-23 10:05:03,019 INFO [main.py:643]
{rank 0/140} MD step = 258500 step time: 00:00:00.018040 Performance: 647.445 ns/day 0.037 hours/ns 37.468 steps/s 2023-02-23 10:05:11,305 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 258500 51700 69.621 -31051 7630.6 -38681 -38681 8.236 4.2071 -0.76635 4.8346e+05 2023-02-23 10:05:20,550 INFO [main.py:643]
{rank 0/140} MD step = 259000 step time: 00:00:00.018296 Performance: 647.053 ns/day 0.037 hours/ns 37.445 steps/s 2023-02-23 10:05:32,350 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 259000 51800 69.848 -30952 7655.5 -38608 -38608 8.2473 4.2146 -0.76338 4.8442e+05 2023-02-23 10:05:42,139 INFO [main.py:643]
{rank 0/140} MD step = 259500 step time: 00:00:00.020527 Performance: 646.285 ns/day 0.037 hours/ns 37.401 steps/s 2023-02-23 10:05:46,666 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 259500 51900 69.107 -31086 7574.3 -38660 -38660 8.2592 4.2209 -0.76003 4.8536e+05 2023-02-23 10:05:55,967 INFO [main.py:643]
{rank 0/140} MD step = 260000 step time: 00:00:00.018269 Performance: 646.243 ns/day 0.037 hours/ns 37.398 steps/s 2023-02-23 10:06:00,970 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 260000 52000 70.085 -31028 7681.4 -38709 -38709 8.2721 4.2257 -0.762 4.863e+05 2023-02-23 10:06:10,096 INFO [main.py:643]
{rank 0/140} MD step = 260500 step time: 00:00:00.018152 Performance: 646.172 ns/day 0.037 hours/ns 37.394 steps/s 2023-02-23 10:06:11,101 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 260500 52100 69.651 -31026 7633.8 -38659 -38659 8.2858 4.2353 -0.75757 4.8723e+05 2023-02-23 10:06:20,918 INFO [main.py:643]
{rank 0/140} MD step = 261000 step time: 00:00:00.018152 Performance: 646.408 ns/day 0.037 hours/ns 37.408 steps/s 2023-02-23 10:06:21,730 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 261000 52200 70.949 -30994 7776 -38770 -38770 8.3028 4.2394 -0.75265 4.8813e+05 2023-02-23 10:06:31,134 INFO [main.py:643]
{rank 0/140} MD step = 261500 step time: 00:00:00.018274 Performance: 646.700 ns/day 0.037 hours/ns 37.425 steps/s 2023-02-23 10:06:32,153 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 261500 52300 69.733 -30943 7642.9 -38586 -38586 8.3166 4.2459 -0.74842 4.8912e+05 2023-02-23 10:06:41,278 INFO [main.py:643]
{rank 0/140} MD step = 262000 step time: 00:00:00.018208 Performance: 646.997 ns/day 0.037 hours/ns 37.442 steps/s 2023-02-23 10:06:42,280 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 262000 52400 69.703 -30996 7639.6 -38635 -38635 8.3313 4.2536 -0.75203 4.9006e+05 2023-02-23 10:06:51,421 INFO [main.py:643]
{rank 0/140} MD step = 262500 step time: 00:00:00.018126 Performance: 647.293 ns/day 0.037 hours/ns 37.459 steps/s 2023-02-23 10:06:52,370 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 262500 52500 69.458 -31142 7612.7 -38755 -38755 8.3481 4.2601 -0.75586 4.91e+05 2023-02-23 10:07:01,652 INFO [main.py:643]
{rank 0/140} MD step = 263000 step time: 00:00:00.018311 Performance: 647.581 ns/day 0.037 hours/ns 37.476 steps/s 2023-02-23 10:07:02,620 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 263000 52600 68.596 -31191 7518.2 -38709 -38709 8.3596 4.2649 -0.75996 4.9195e+05 2023-02-23 10:07:11,835 INFO [main.py:643]
{rank 0/140} MD step = 263500 step time: 00:00:00.018277 Performance: 647.872 ns/day 0.037 hours/ns 37.493 steps/s 2023-02-23 10:07:12,862 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 263500 52700 69.187 -31199 7583 -38782 -38782 8.3767 4.2728 -0.75802 4.929e+05 2023-02-23 10:07:21,974 INFO [main.py:643]
{rank 0/140} MD step = 264000 step time: 00:00:00.018124 Performance: 648.166 ns/day 0.037 hours/ns 37.510 steps/s 2023-02-23 10:07:26,613 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 264000 52800 70.774 -30806 7756.9 -38563 -38563 8.3946 4.2744 -0.75943 4.9381e+05 2023-02-23 10:07:36,338 INFO [main.py:643]
{rank 0/140} MD step = 264500 step time: 00:00:00.018416 Performance: 648.071 ns/day 0.037 hours/ns 37.504 steps/s 2023-02-23 10:07:37,364 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 264500 52900 70.655 -31046 7743.8 -38790 -38790 8.4062 4.2811 -0.76038 4.9474e+05 2023-02-23 10:07:46,539 INFO [main.py:643]
{rank 0/140} MD step = 265000 step time: 00:00:00.018235 Performance: 648.358 ns/day 0.037 hours/ns 37.521 steps/s 2023-02-23 10:07:49,807 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 265000 53000 68.991 -31024 7561.5 -38585 -38585 8.4218 4.2864 -0.75991 4.957e+05 2023-02-23 10:07:59,497 INFO [main.py:643]
{rank 0/140} MD step = 265500 step time: 00:00:00.018294 Performance: 648.392 ns/day 0.037 hours/ns 37.523 steps/s 2023-02-23 10:08:03,315 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 265500 53100 70.364 -30910 7711.9 -38622 -38622 8.438 4.2905 -0.76159 4.9663e+05 2023-02-23 10:08:12,756 INFO [main.py:643]
{rank 0/140} MD step = 266000 step time: 00:00:00.018288 Performance: 648.398 ns/day 0.037 hours/ns 37.523 steps/s 2023-02-23 10:08:20,118 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 266000 53200 69.191 -30952 7583.5 -38536 -38536 8.4572 4.2931 -0.765 4.9756e+05 2023-02-23 10:08:29,242 INFO [main.py:643]
{rank 0/140} MD step = 266500 step time: 00:00:00.018252 Performance: 648.110 ns/day 0.037 hours/ns 37.506 steps/s 2023-02-23 10:08:30,281 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 266500 53300 70.33 -30859 7708.3 -38567 -38567 8.4753 4.302 -0.76086 4.9852e+05 2023-02-23 10:08:39,443 INFO [main.py:643]
{rank 0/140} MD step = 267000 step time: 00:00:00.018224 Performance: 648.395 ns/day 0.037 hours/ns 37.523 steps/s 2023-02-23 10:08:40,216 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 267000 53400 69.756 -31184 7645.4 -38829 -38829 8.4883 4.3072 -0.76412 4.9945e+05 2023-02-23 10:08:49,612 INFO [main.py:643]
{rank 0/140} MD step = 267500 step time: 00:00:00.018153 Performance: 648.682 ns/day 0.037 hours/ns 37.539 steps/s 2023-02-23 10:08:54,849 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 267500 53500 70.458 -30979 7722.3 -38701 -38701 8.501 4.3155 -0.76907 5.0034e+05 2023-02-23 10:09:04,044 INFO [main.py:643]
{rank 0/140} MD step = 268000 step time: 00:00:00.018254 Performance: 648.581 ns/day 0.037 hours/ns 37.534 steps/s 2023-02-23 10:09:05,043 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 268000 53600 70.018 -30959 7674.1 -38633 -38633 8.5134 4.3216 -0.76752 5.0125e+05 2023-02-23 10:09:14,339 INFO [main.py:643]
{rank 0/140} MD step = 268500 step time: 00:00:00.018152 Performance: 648.855 ns/day 0.037 hours/ns 37.550 steps/s 2023-02-23 10:09:17,974 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 268500 53700 70.151 -30862 7688.7 -38551 -38551 8.5305 4.3262 -0.76865 5.0224e+05 2023-02-23 10:09:27,698 INFO [main.py:643]
{rank 0/140} MD step = 269000 step time: 00:00:00.018295 Performance: 648.851 ns/day 0.037 hours/ns 37.549 steps/s 2023-02-23 10:09:28,642 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 269000 53800 69.811 -30867 7651.4 -38518 -38518 8.5462 4.3303 -0.7698 5.0313e+05 2023-02-23 10:09:37,880 INFO [main.py:643]
{rank 0/140} MD step = 269500 step time: 00:00:00.018231 Performance: 649.135 ns/day 0.037 hours/ns 37.566 steps/s 2023-02-23 10:09:38,811 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 269500 53900 69.918 -31032 7663.1 -38695 -38695 8.5619 4.3336 -0.77307 5.0406e+05 2023-02-23 10:09:48,047 INFO [main.py:643]
{rank 0/140} MD step = 270000 step time: 00:00:00.018344 Performance: 649.419 ns/day 0.037 hours/ns 37.582 steps/s 2023-02-23 10:09:53,119 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 270000 54000 69.594 -31086 7627.6 -38714 -38714 8.5763 4.3408 -0.77879 5.0502e+05 2023-02-23 10:10:02,306 INFO [main.py:643]
{rank 0/140} MD step = 270500 step time: 00:00:00.018210 Performance: 649.333 ns/day 0.037 hours/ns 37.577 steps/s 2023-02-23 10:10:03,352 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 270500 54100 71.232 -30912 7807.1 -38719 -38719 8.5945 4.346 -0.78332 5.0591e+05 2023-02-23 10:10:12,867 INFO [main.py:643]
{rank 0/140} MD step = 271000 step time: 00:00:00.019878 Performance: 649.580 ns/day 0.037 hours/ns 37.591 steps/s 2023-02-23 10:10:13,892 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 271000 54200 70.062 -31083 7678.9 -38762 -38762 8.6103 4.3526 -0.78685 5.0681e+05 2023-02-23 10:10:23,103 INFO [main.py:643]
{rank 0/140} MD step = 271500 step time: 00:00:00.018280 Performance: 649.856 ns/day 0.037 hours/ns 37.607 steps/s 2023-02-23 10:10:23,640 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 271500 54300 70.038 -31093 7676.3 -38769 -38769 8.6234 4.3575 -0.78483 5.0772e+05 2023-02-23 10:10:33,278 INFO [main.py:643]
{rank 0/140} MD step = 272000 step time: 00:00:00.018237 Performance: 650.136 ns/day 0.037 hours/ns 37.624 steps/s 2023-02-23 10:10:34,462 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 272000 54400 70.98 -30897 7779.5 -38677 -38677 8.6389 4.3607 -0.78634 5.0856e+05 2023-02-23 10:10:43,713 INFO [main.py:643]
{rank 0/140} MD step = 272500 step time: 00:00:00.018286 Performance: 650.393 ns/day 0.037 hours/ns 37.638 steps/s 2023-02-23 10:10:48,494 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 272500 54500 70.217 -30990 7695.9 -38686 -38686 8.6485 4.3658 -0.78616 5.0956e+05 2023-02-23 10:10:57,885 INFO [main.py:643]
{rank 0/140} MD step = 273000 step time: 00:00:00.018182 Performance: 650.313 ns/day 0.037 hours/ns 37.634 steps/s 2023-02-23 10:10:58,876 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 273000 54600 69.983 -31052 7670.2 -38722 -38722 8.6618 4.3722 -0.78734 5.1047e+05 2023-02-23 10:11:09,285 INFO [main.py:643]
{rank 0/140} MD step = 273500 step time: 00:00:00.018161 Performance: 650.482 ns/day 0.037 hours/ns 37.644 steps/s 2023-02-23 10:11:10,287 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 273500 54700 71.138 -30933 7796.8 -38730 -38730 8.6722 4.3798 -0.78834 5.1138e+05 2023-02-23 10:11:19,644 INFO [main.py:643]
{rank 0/140} MD step = 274000 step time: 00:00:00.018143 Performance: 650.743 ns/day 0.037 hours/ns 37.659 steps/s 2023-02-23 10:11:21,048 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 274000 54800 71.684 -30790 7856.6 -38647 -38647 8.6827 4.3851 -0.78585 5.1232e+05 2023-02-23 10:11:30,171 INFO [main.py:643]
{rank 0/140} MD step = 274500 step time: 00:00:00.018079 Performance: 650.989 ns/day 0.037 hours/ns 37.673 steps/s 2023-02-23 10:11:35,256 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 274500 54900 70.171 -30958 7690.8 -38649 -38649 8.692 4.3945 -0.78827 5.1328e+05 2023-02-23 10:11:44,623 INFO [main.py:643]
{rank 0/140} MD step = 275000 step time: 00:00:00.018165 Performance: 650.884 ns/day 0.037 hours/ns 37.667 steps/s 2023-02-23 10:11:49,164 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 275000 55000 69.65 -31106 7633.8 -38740 -38740 8.7049 4.3998 -0.79351 5.1423e+05 2023-02-23 10:11:58,422 INFO [main.py:643]
{rank 0/140} MD step = 275500 step time: 00:00:00.018305 Performance: 650.837 ns/day 0.037 hours/ns 37.664 steps/s 2023-02-23 10:12:03,491 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 275500 55100 70.099 -30764 7682.9 -38447 -38447 8.7159 4.4062 -0.79471 5.1521e+05 2023-02-23 10:12:12,663 INFO [main.py:643]
{rank 0/140} MD step = 276000 step time: 00:00:00.018087 Performance: 650.751 ns/day 0.037 hours/ns 37.659 steps/s 2023-02-23 10:12:13,839 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 276000 55200 69.869 -31120 7657.7 -38778 -38778 8.7283 4.4152 -0.79264 5.1607e+05 2023-02-23 10:12:22,975 INFO [main.py:643]
{rank 0/140} MD step = 276500 step time: 00:00:00.018194 Performance: 651.014 ns/day 0.037 hours/ns 37.674 steps/s 2023-02-23 10:12:27,162 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 276500 55300 69.862 -30899 7657 -38556 -38556 8.7384 4.4231 -0.79555 5.1701e+05 2023-02-23 10:12:36,677 INFO [main.py:643]
{rank 0/140} MD step = 277000 step time: 00:00:00.018125 Performance: 650.976 ns/day 0.037 hours/ns 37.672 steps/s 2023-02-23 10:12:37,552 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 277000 55400 69.531 -31028 7620.7 -38648 -38648 8.7518 4.4296 -0.79495 5.1793e+05 2023-02-23 10:12:46,902 INFO [main.py:643]
{rank 0/140} MD step = 277500 step time: 00:00:00.018274 Performance: 651.245 ns/day 0.037 hours/ns 37.688 steps/s 2023-02-23 10:12:48,179 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 277500 55500 69.977 -31094 7669.6 -38764 -38764 8.7661 4.438 -0.79204 5.189e+05 2023-02-23 10:12:57,348 INFO [main.py:643]
{rank 0/140} MD step = 278000 step time: 00:00:00.018297 Performance: 651.494 ns/day 0.037 hours/ns 37.702 steps/s 2023-02-23 10:12:58,519 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 278000 55600 69.851 -30988 7655.8 -38643 -38643 8.7776 4.4471 -0.78989 5.1984e+05 2023-02-23 10:13:07,633 INFO [main.py:643]
{rank 0/140} MD step = 278500 step time: 00:00:00.018185 Performance: 651.757 ns/day 0.037 hours/ns 37.717 steps/s 2023-02-23 10:13:08,577 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 278500 55700 70.205 -30925 7694.6 -38619 -38619 8.789 4.4594 -0.7854 5.208e+05 2023-02-23 10:13:17,909 INFO [main.py:643]
{rank 0/140} MD step = 279000 step time: 00:00:00.018192 Performance: 652.020 ns/day 0.037 hours/ns 37.733 steps/s 2023-02-23 10:13:18,558 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 279000 55800 70.095 -30976 7682.5 -38659 -38659 8.8073 4.4672 -0.78566 5.2164e+05 2023-02-23 10:13:28,195 INFO [main.py:643]
{rank 0/140} MD step = 279500 step time: 00:00:00.018190 Performance: 652.281 ns/day 0.037 hours/ns 37.748 steps/s 2023-02-23 10:13:32,953 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 279500 55900 71.943 -30806 7885 -38691 -38691 8.817 4.4687 -0.78303 5.2254e+05 2023-02-23 10:13:42,070 INFO [main.py:643]
{rank 0/140} MD step = 280000 step time: 00:00:00.020751 Performance: 652.226 ns/day 0.037 hours/ns 37.745 steps/s 2023-02-23 10:13:46,898 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 280000 56000 70.722 -30962 7751.2 -38713 -38713 8.8309 4.4753 -0.7849 5.2351e+05 2023-02-23 10:13:56,206 INFO [main.py:643]
{rank 0/140} MD step = 280500 step time: 00:00:00.018198 Performance: 652.148 ns/day 0.037 hours/ns 37.740 steps/s 2023-02-23 10:13:59,845 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 280500 56100 68.797 -31053 7540.2 -38593 -38593 8.8464 4.4791 -0.78658 5.2446e+05 2023-02-23 10:14:09,094 INFO [main.py:643]
{rank 0/140} MD step = 281000 step time: 00:00:00.018099 Performance: 652.179 ns/day 0.037 hours/ns 37.742 steps/s 2023-02-23 10:14:10,294 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 281000 56200 70.054 -30974 7678 -38652 -38652 8.8596 4.4832 -0.78829 5.2544e+05 2023-02-23 10:14:19,513 INFO [main.py:643]
{rank 0/140} MD step = 281500 step time: 00:00:00.018112 Performance: 652.427 ns/day 0.037 hours/ns 37.756 steps/s 2023-02-23 10:14:20,695 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 281500 56300 69.546 -31139 7622.3 -38761 -38761 8.8691 4.4868 -0.78977 5.2639e+05 2023-02-23 10:14:29,884 INFO [main.py:643]
{rank 0/140} MD step = 282000 step time: 00:00:00.018174 Performance: 652.678 ns/day 0.037 hours/ns 37.771 steps/s 2023-02-23 10:14:30,972 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 282000 56400 68.772 -31097 7537.5 -38635 -38635 8.8775 4.4954 -0.78957 5.2736e+05 2023-02-23 10:14:40,227 INFO [main.py:643]
{rank 0/140} MD step = 282500 step time: 00:00:00.018359 Performance: 652.930 ns/day 0.037 hours/ns 37.785 steps/s 2023-02-23 10:14:40,968 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 282500 56500 70.274 -30970 7702.1 -38672 -38672 8.8899 4.4989 -0.79095 5.283e+05 2023-02-23 10:14:50,589 INFO [main.py:643]
{rank 0/140} MD step = 283000 step time: 00:00:00.018175 Performance: 653.181 ns/day 0.037 hours/ns 37.800 steps/s 2023-02-23 10:14:55,285 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 283000 56600 70.047 -31021 7677.2 -38698 -38698 8.9065 4.5033 -0.79384 5.2924e+05 2023-02-23 10:15:04,405 INFO [main.py:643]
{rank 0/140} MD step = 283500 step time: 00:00:00.018323 Performance: 653.129 ns/day 0.037 hours/ns 37.797 steps/s 2023-02-23 10:15:05,352 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 283500 56700 69.797 -31069 7649.8 -38719 -38719 8.9187 4.5125 -0.79665 5.3024e+05 2023-02-23 10:15:14,572 INFO [main.py:643]
{rank 0/140} MD step = 284000 step time: 00:00:00.018161 Performance: 653.396 ns/day 0.037 hours/ns 37.812 steps/s 2023-02-23 10:15:19,413 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 284000 56800 69.958 -30915 7667.5 -38582 -38582 8.9304 4.5189 -0.80238 5.3122e+05 2023-02-23 10:15:28,681 INFO [main.py:643]
{rank 0/140} MD step = 284500 step time: 00:00:00.018227 Performance: 653.319 ns/day 0.037 hours/ns 37.808 steps/s 2023-02-23 10:15:29,232 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 284500 56900 69.176 -30961 7581.8 -38543 -38543 8.9403 4.5246 -0.80579 5.3223e+05 2023-02-23 10:15:38,852 INFO [main.py:643]
{rank 0/140} MD step = 285000 step time: 00:00:00.018292 Performance: 653.583 ns/day 0.037 hours/ns 37.823 steps/s 2023-02-23 10:15:39,896 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 285000 57000 69.3 -31122 7595.3 -38717 -38717 8.9488 4.5353 -0.80526 5.3316e+05 2023-02-23 10:15:49,095 INFO [main.py:643]
{rank 0/140} MD step = 285500 step time: 00:00:00.018191 Performance: 653.841 ns/day 0.037 hours/ns 37.838 steps/s 2023-02-23 10:15:53,224 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 285500 57100 70.267 -30946 7701.4 -38647 -38647 8.9628 4.545 -0.80318 5.341e+05 2023-02-23 10:16:02,922 INFO [main.py:643]
{rank 0/140} MD step = 286000 step time: 00:00:00.018280 Performance: 653.788 ns/day 0.037 hours/ns 37.835 steps/s 2023-02-23 10:16:03,864 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 286000 57200 70.119 -30927 7685.2 -38612 -38612 8.9824 4.549 -0.80572 5.3504e+05 2023-02-23 10:16:13,170 INFO [main.py:643]
{rank 0/140} MD step = 286500 step time: 00:00:00.018154 Performance: 654.045 ns/day 0.037 hours/ns 37.850 steps/s 2023-02-23 10:16:13,760 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 286500 57300 69.991 -30958 7671 -38629 -38629 8.9941 4.5538 -0.806 5.36e+05 2023-02-23 10:16:23,458 INFO [main.py:643]
{rank 0/140} MD step = 287000 step time: 00:00:00.018269 Performance: 654.297 ns/day 0.037 hours/ns 37.864 steps/s 2023-02-23 10:16:24,384 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 287000 57400 69.388 -30963 7605 -38568 -38568 9.0101 4.5605 -0.8031 5.3696e+05 2023-02-23 10:16:33,722 INFO [main.py:643]
{rank 0/140} MD step = 287500 step time: 00:00:00.018301 Performance: 654.550 ns/day 0.037 hours/ns 37.879 steps/s 2023-02-23 10:16:34,366 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 287500 57500 70.316 -30915 7706.7 -38622 -38622 9.0214 4.5694 -0.80588 5.3793e+05 2023-02-23 10:16:43,978 INFO [main.py:643]
{rank 0/140} MD step = 288000 step time: 00:00:00.018245 Performance: 654.804 ns/day 0.037 hours/ns 37.894 steps/s 2023-02-23 10:16:45,579 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 288000 57600 70.015 -31004 7673.7 -38678 -38678 9.0346 4.5796 -0.80496 5.3883e+05 2023-02-23 10:16:54,829 INFO [main.py:643]
{rank 0/140} MD step = 288500 step time: 00:00:00.018092 Performance: 655.005 ns/day 0.037 hours/ns 37.905 steps/s 2023-02-23 10:16:55,805 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 288500 57700 70.786 -30731 7758.3 -38489 -38489 9.0516 4.5862 -0.80528 5.3977e+05 2023-02-23 10:17:05,008 INFO [main.py:643]
{rank 0/140} MD step = 289000 step time: 00:00:00.018225 Performance: 655.264 ns/day 0.037 hours/ns 37.920 steps/s 2023-02-23 10:17:05,616 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 289000 57800 70.721 -30924 7751.1 -38675 -38675 9.0621 4.5958 -0.80618 5.4075e+05 2023-02-23 10:17:15,255 INFO [main.py:643]
{rank 0/140} MD step = 289500 step time: 00:00:00.018257 Performance: 655.517 ns/day 0.037 hours/ns 37.935 steps/s 2023-02-23 10:17:16,041 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 289500 57900 69.435 -31127 7610.1 -38737 -38737 9.0783 4.6002 -0.80353 5.4167e+05 2023-02-23 10:17:25,440 INFO [main.py:643]
{rank 0/140} MD step = 290000 step time: 00:00:00.018182 Performance: 655.774 ns/day 0.037 hours/ns 37.950 steps/s 2023-02-23 10:17:26,351 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 290000 58000 69.661 -30956 7634.9 -38591 -38591 9.0915 4.609 -0.80073 5.4268e+05 2023-02-23 10:17:35,716 INFO [main.py:643]
{rank 0/140} MD step = 290500 step time: 00:00:00.018238 Performance: 656.022 ns/day 0.037 hours/ns 37.964 steps/s 2023-02-23 10:17:36,720 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 290500 58100 69.725 -31167 7642 -38809 -38809 9.1091 4.6172 -0.79778 5.4355e+05 2023-02-23 10:17:45,862 INFO [main.py:643]
{rank 0/140} MD step = 291000 step time: 00:00:00.018302 Performance: 656.281 ns/day 0.037 hours/ns 37.979 steps/s 2023-02-23 10:17:46,395 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 291000 58200 70.658 -30938 7744.3 -38682 -38682 9.1252 4.6258 -0.79756 5.4452e+05 2023-02-23 10:17:56,095 INFO [main.py:643]
{rank 0/140} MD step = 291500 step time: 00:00:00.018196 Performance: 656.532 ns/day 0.037 hours/ns 37.994 steps/s 2023-02-23 10:17:56,918 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 291500 58300 70.148 -30870 7688.3 -38558 -38558 9.1404 4.6304 -0.79616 5.4547e+05 2023-02-23 10:18:06,272 INFO [main.py:643]
{rank 0/140} MD step = 292000 step time: 00:00:00.018153 Performance: 656.787 ns/day 0.037 hours/ns 38.008 steps/s 2023-02-23 10:18:14,769 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 292000 58400 70.209 -31049 7695 -38744 -38744 9.1547 4.6364 -0.79698 5.4629e+05 2023-02-23 10:18:24,206 INFO [main.py:643]
{rank 0/140} MD step = 292500 step time: 00:00:00.018103 Performance: 656.379 ns/day 0.037 hours/ns 37.985 steps/s 2023-02-23 10:18:28,307 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 292500 58500 70.302 -31012 7705.1 -38717 -38717 9.1676 4.641 -0.79855 5.4717e+05 2023-02-23 10:18:37,538 INFO [main.py:643]
{rank 0/140} MD step = 293000 step time: 00:00:00.018143 Performance: 656.365 ns/day 0.037 hours/ns 37.984 steps/s 2023-02-23 10:18:38,567 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 293000 58600 68.264 -31251 7481.8 -38733 -38733 9.1784 4.6477 -0.79678 5.4809e+05 2023-02-23 10:18:47,759 INFO [main.py:643]
{rank 0/140} MD step = 293500 step time: 00:00:00.018125 Performance: 656.615 ns/day 0.037 hours/ns 37.999 steps/s 2023-02-23 10:18:55,728 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 293500 58700 69.334 -30991 7599.1 -38591 -38591 9.1937 4.6575 -0.79903 5.4907e+05 2023-02-23 10:19:05,015 INFO [main.py:643]
{rank 0/140} MD step = 294000 step time: 00:00:00.018216 Performance: 656.267 ns/day 0.037 hours/ns 37.978 steps/s 2023-02-23 10:19:06,045 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 294000 58800 69.365 -31052 7602.5 -38655 -38655 9.2113 4.6644 -0.80144 5.5003e+05 2023-02-23 10:19:15,247 INFO [main.py:643]
{rank 0/140} MD step = 294500 step time: 00:00:00.018304 Performance: 656.516 ns/day 0.037 hours/ns 37.993 steps/s 2023-02-23 10:19:23,983 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 294500 58900 70.158 -30996 7689.4 -38686 -38686 9.2245 4.6676 -0.79952 5.5102e+05 2023-02-23 10:19:33,127 INFO [main.py:643]
{rank 0/140} MD step = 295000 step time: 00:00:00.018320 Performance: 656.117 ns/day 0.037 hours/ns 37.970 steps/s 2023-02-23 10:19:38,779 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 295000 59000 71.216 -30836 7805.3 -38641 -38641 9.2372 4.674 -0.79942 5.5191e+05 2023-02-23 10:19:47,955 INFO [main.py:643]
{rank 0/140} MD step = 295500 step time: 00:00:00.018246 Performance: 655.977 ns/day 0.037 hours/ns 37.962 steps/s 2023-02-23 10:19:48,541 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 295500 59100 69.86 -31034 7656.8 -38691 -38691 9.2516 4.68 -0.79816 5.5284e+05 2023-02-23 10:19:58,313 INFO [main.py:643]
{rank 0/140} MD step = 296000 step time: 00:00:00.018229 Performance: 656.214 ns/day 0.037 hours/ns 37.975 steps/s 2023-02-23 10:20:02,722 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 296000 59200 70.486 -30960 7725.4 -38685 -38685 9.2699 4.684 -0.79328 5.5378e+05 2023-02-23 10:20:11,962 INFO [main.py:643]
{rank 0/140} MD step = 296500 step time: 00:00:00.019594 Performance: 656.173 ns/day 0.037 hours/ns 37.973 steps/s 2023-02-23 10:20:12,891 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 296500 59300 70.193 -31063 7693.2 -38756 -38756 9.2862 4.6871 -0.79496 5.5475e+05 2023-02-23 10:20:22,113 INFO [main.py:643]
{rank 0/140} MD step = 297000 step time: 00:00:00.020892 Performance: 656.426 ns/day 0.037 hours/ns 37.988 steps/s 2023-02-23 10:20:25,991 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 297000 59400 70.11 -31042 7684.1 -38726 -38726 9.2972 4.6939 -0.79651 5.5574e+05 2023-02-23 10:20:48,002 INFO [main.py:643]
{rank 0/140} MD step = 297500 step time: 00:00:00.018280 Performance: 655.361 ns/day 0.037 hours/ns 37.926 steps/s 2023-02-23 10:20:51,707 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 297500 59500 70.91 -31019 7771.9 -38791 -38791 9.3152 4.7044 -0.79626 5.5661e+05 2023-02-23 10:21:01,282 INFO [main.py:643]
{rank 0/140} MD step = 298000 step time: 00:00:00.018108 Performance: 655.353 ns/day 0.037 hours/ns 37.926 steps/s 2023-02-23 10:21:01,980 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 298000 59600 70.513 -30885 7728.3 -38614 -38614 9.3304 4.7072 -0.79681 5.5755e+05 2023-02-23 10:21:15,765 INFO [main.py:643]
{rank 0/140} MD step = 298500 step time: 00:00:00.018258 Performance: 655.245 ns/day 0.037 hours/ns 37.919 steps/s 2023-02-23 10:21:17,951 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 298500 59700 70.243 -31051 7698.7 -38750 -38750 9.3478 4.7146 -0.79719 5.5848e+05 2023-02-23 10:21:27,446 INFO [main.py:643]
{rank 0/140} MD step = 299000 step time: 00:00:00.018155 Performance: 655.370 ns/day 0.037 hours/ns 37.927 steps/s 2023-02-23 10:21:28,213 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 299000 59800 70.14 -31079 7687.4 -38766 -38766 9.359 4.7206 -0.79329 5.5949e+05 2023-02-23 10:21:37,936 INFO [main.py:643]
{rank 0/140} MD step = 299500 step time: 00:00:00.018188 Performance: 655.594 ns/day 0.037 hours/ns 37.939 steps/s 2023-02-23 10:21:39,051 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 299500 59900 69.27 -30980 7592.1 -38572 -38572 9.3743 4.7253 -0.79323 5.6049e+05 2023-02-23 10:21:48,355 INFO [main.py:643]
{rank 0/140} MD step = 300000 step time: 00:00:00.018278 Performance: 655.823 ns/day 0.037 hours/ns 37.953 steps/s 2023-02-23 10:22:00,757 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 300000 60000 70.494 -31082 7726.2 -38808 -38808 9.3879 4.728 -0.79568 5.6135e+05 2023-02-23 10:22:09,912 INFO [main.py:643]
{rank 0/140} MD step = 300500 step time: 00:00:00.018329 Performance: 655.129 ns/day 0.037 hours/ns 37.913 steps/s 2023-02-23 10:22:17,287 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 300500 60100 70.371 -30856 7712.8 -38569 -38569 9.3985 4.7346 -0.79542 5.6233e+05 2023-02-23 10:22:26,845 INFO [main.py:643]
{rank 0/140} MD step = 301000 step time: 00:00:00.018199 Performance: 654.820 ns/day 0.037 hours/ns 37.895 steps/s 2023-02-23 10:22:27,879 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 301000 60200 70.255 -30865 7700 -38565 -38565 9.4074 4.7417 -0.79864 5.6326e+05 2023-02-23 10:22:37,232 INFO [main.py:643]
{rank 0/140} MD step = 301500 step time: 00:00:00.018180 Performance: 655.051 ns/day 0.037 hours/ns 37.908 steps/s 2023-02-23 10:22:37,760 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 301500 60300 70.473 -30907 7723.9 -38631 -38631 9.4198 4.7494 -0.79879 5.6418e+05 2023-02-23 10:22:47,387 INFO [main.py:643]
{rank 0/140} MD step = 302000 step time: 00:00:00.018234 Performance: 655.301 ns/day 0.037 hours/ns 37.923 steps/s 2023-02-23 10:22:48,265 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 302000 60400 69.848 -31003 7655.4 -38659 -38659 9.4358 4.7592 -0.79916 5.6513e+05 2023-02-23 10:22:57,558 INFO [main.py:643]
{rank 0/140} MD step = 302500 step time: 00:00:00.018233 Performance: 655.549 ns/day 0.037 hours/ns 37.937 steps/s 2023-02-23 10:23:01,153 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 302500 60500 69.747 -30898 7644.4 -38543 -38543 9.4525 4.7678 -0.80075 5.661e+05 2023-02-23 10:23:10,273 INFO [main.py:643]
{rank 0/140} MD step = 303000 step time: 00:00:00.018282 Performance: 655.587 ns/day 0.037 hours/ns 37.939 steps/s 2023-02-23 10:23:21,826 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 303000 60600 70.426 -30917 7718.7 -38636 -38636 9.4641 4.7746 -0.80272 5.671e+05 2023-02-23 10:23:31,204 INFO [main.py:643]
{rank 0/140} MD step = 303500 step time: 00:00:00.018170 Performance: 654.952 ns/day 0.037 hours/ns 37.902 steps/s 2023-02-23 10:23:43,841 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 303500 60700 69.461 -31024 7613 -38637 -38637 9.4787 4.7803 -0.80235 5.6801e+05 2023-02-23 10:23:52,945 INFO [main.py:643]
{rank 0/140} MD step = 304000 step time: 00:00:00.018138 Performance: 654.255 ns/day 0.037 hours/ns 37.862 steps/s 2023-02-23 10:23:56,531 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 304000 60800 69.872 -30907 7658 -38565 -38565 9.4911 4.7867 -0.80698 5.6897e+05 2023-02-23 10:24:05,706 INFO [main.py:643]
{rank 0/140} MD step = 304500 step time: 00:00:00.018325 Performance: 654.291 ns/day 0.037 hours/ns 37.864 steps/s 2023-02-23 10:24:06,815 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 304500 60900 70.156 -31113 7689.2 -38802 -38802 9.5015 4.7882 -0.80886 5.6988e+05 2023-02-23 10:24:16,048 INFO [main.py:643]
{rank 0/140} MD step = 305000 step time: 00:00:00.018088 Performance: 654.523 ns/day 0.037 hours/ns 37.878 steps/s 2023-02-23 10:24:20,012 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 305000 61000 69.376 -30968 7603.7 -38572 -38572 9.5135 4.7888 -0.80695 5.7091e+05 2023-02-23 10:24:29,320 INFO [main.py:643]
{rank 0/140} MD step = 305500 step time: 00:00:00.018127 Performance: 654.518 ns/day 0.037 hours/ns 37.877 steps/s 2023-02-23 10:24:29,954 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 305500 61100 69.644 -31020 7633.1 -38653 -38653 9.5276 4.7952 -0.81147 5.7179e+05 2023-02-23 10:24:39,634 INFO [main.py:643]
{rank 0/140} MD step = 306000 step time: 00:00:00.018187 Performance: 654.752 ns/day 0.037 hours/ns 37.891 steps/s 2023-02-23 10:24:40,798 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 306000 61200 69.689 -30998 7638 -38636 -38636 9.5406 4.8039 -0.80917 5.727e+05 2023-02-23 10:24:50,031 INFO [main.py:643]
{rank 0/140} MD step = 306500 step time: 00:00:00.018085 Performance: 654.978 ns/day 0.037 hours/ns 37.904 steps/s 2023-02-23 10:24:50,627 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 306500 61300 70.063 -30944 7679 -38623 -38623 9.5541 4.8095 -0.80905 5.7361e+05 2023-02-23 10:25:00,294 INFO [main.py:643]
{rank 0/140} MD step = 307000 step time: 00:00:00.018359 Performance: 655.215 ns/day 0.037 hours/ns 37.918 steps/s 2023-02-23 10:25:01,321 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 307000 61400 70.722 -30784 7751.2 -38535 -38535 9.5652 4.8179 -0.81083 5.7455e+05 2023-02-23 10:25:10,431 INFO [main.py:643]
{rank 0/140} MD step = 307500 step time: 00:00:00.018177 Performance: 655.462 ns/day 0.037 hours/ns 37.932 steps/s 2023-02-23 10:25:18,018 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 307500 61500 70.498 -30931 7726.7 -38658 -38658 9.5815 4.8269 -0.81563 5.7541e+05 2023-02-23 10:25:27,318 INFO [main.py:643]
{rank 0/140} MD step = 308000 step time: 00:00:00.018130 Performance: 655.163 ns/day 0.037 hours/ns 37.915 steps/s 2023-02-23 10:25:33,243 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 308000 61600 70.618 -30987 7739.8 -38727 -38727 9.5919 4.8324 -0.81719 5.7638e+05 2023-02-23 10:25:42,353 INFO [main.py:643]
{rank 0/140} MD step = 308500 step time: 00:00:00.018070 Performance: 655.014 ns/day 0.037 hours/ns 37.906 steps/s 2023-02-23 10:25:43,472 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 308500 61700 70.121 -30993 7685.4 -38679 -38679 9.6118 4.837 -0.82347 5.7733e+05 2023-02-23 10:25:56,863 INFO [main.py:643]
{rank 0/140} MD step = 309000 step time: 00:00:00.018166 Performance: 654.908 ns/day 0.037 hours/ns 37.900 steps/s 2023-02-23 10:25:58,026 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 309000 61800 70.317 -30934 7706.8 -38641 -38641 9.6272 4.8427 -0.82883 5.7826e+05 2023-02-23 10:26:08,060 INFO [main.py:643]
{rank 0/140} MD step = 309500 step time: 00:00:00.018387 Performance: 655.068 ns/day 0.037 hours/ns 37.909 steps/s 2023-02-23 10:26:11,480 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 309500 61900 69.656 -31032 7634.4 -38666 -38666 9.6389 4.8484 -0.83168 5.7917e+05 2023-02-23 10:26:21,014 INFO [main.py:643]
{rank 0/140} MD step = 310000 step time: 00:00:00.018241 Performance: 655.087 ns/day 0.037 hours/ns 37.910 steps/s 2023-02-23 10:26:41,674 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 310000 62000 70.743 -30978 7753.6 -38732 -38732 9.649 4.8506 -0.8293 5.8009e+05 2023-02-23 10:26:50,800 INFO [main.py:643]
{rank 0/140} MD step = 310500 step time: 00:00:00.018157 Performance: 653.762 ns/day 0.037 hours/ns 37.833 steps/s 2023-02-23 10:26:55,073 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 310500 62100 68.641 -31054 7523.2 -38577 -38577 9.6653 4.858 -0.83197 5.8102e+05 2023-02-23 10:27:04,256 INFO [main.py:643]
{rank 0/140} MD step = 311000 step time: 00:00:00.018236 Performance: 653.743 ns/day 0.037 hours/ns 37.832 steps/s 2023-02-23 10:27:04,894 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 311000 62200 70.492 -30858 7726 -38584 -38584 9.6788 4.8655 -0.83351 5.8194e+05 2023-02-23 10:27:14,558 INFO [main.py:643]
{rank 0/140} MD step = 311500 step time: 00:00:00.018254 Performance: 653.974 ns/day 0.037 hours/ns 37.846 steps/s 2023-02-23 10:27:22,415 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 311500 62300 71.508 -30811 7837.4 -38648 -38648 9.694 4.8719 -0.83496 5.8287e+05 2023-02-23 10:27:31,672 INFO [main.py:643]
{rank 0/140} MD step = 312000 step time: 00:00:00.018352 Performance: 653.665 ns/day 0.037 hours/ns 37.828 steps/s 2023-02-23 10:27:35,176 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 312000 62400 70.133 -31080 7686.6 -38767 -38767 9.7099 4.8801 -0.8388 5.8381e+05 2023-02-23 10:27:44,861 INFO [main.py:643]
{rank 0/140} MD step = 312500 step time: 00:00:00.018180 Performance: 653.667 ns/day 0.037 hours/ns 37.828 steps/s 2023-02-23 10:27:48,150 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 312500 62500 69.826 -31221 7653 -38874 -38874 9.7195 4.8844 -0.84074 5.8477e+05 2023-02-23 10:27:57,553 INFO [main.py:643]
{rank 0/140} MD step = 313000 step time: 00:00:00.018249 Performance: 653.709 ns/day 0.037 hours/ns 37.830 steps/s 2023-02-23 10:27:58,700 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 313000 62600 69.799 -31100 7650 -38750 -38750 9.736 4.8925 -0.84277 5.8569e+05 2023-02-23 10:28:07,913 INFO [main.py:643]
{rank 0/140} MD step = 313500 step time: 00:00:00.018415 Performance: 653.934 ns/day 0.037 hours/ns 37.843 steps/s 2023-02-23 10:28:08,538 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 313500 62700 69.547 -30952 7622.5 -38575 -38575 9.7502 4.8985 -0.84733 5.8666e+05 2023-02-23 10:28:18,209 INFO [main.py:643]
{rank 0/140} MD step = 314000 step time: 00:00:00.018247 Performance: 654.164 ns/day 0.037 hours/ns 37.857 steps/s 2023-02-23 10:28:23,089 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 314000 62800 70.273 -31034 7702 -38736 -38736 9.7631 4.9026 -0.84665 5.8761e+05 2023-02-23 10:28:35,916 INFO [main.py:643]
{rank 0/140} MD step = 314500 step time: 00:00:00.018177 Performance: 653.810 ns/day 0.037 hours/ns 37.836 steps/s 2023-02-23 10:28:40,168 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 314500 62900 69.645 -31016 7633.2 -38649 -38649 9.7793 4.9103 -0.8482 5.8852e+05 2023-02-23 10:28:49,273 INFO [main.py:643]
{rank 0/140} MD step = 315000 step time: 00:00:00.018085 Performance: 653.799 ns/day 0.037 hours/ns 37.836 steps/s 2023-02-23 10:28:49,884 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 315000 63000 70.083 -31034 7681.2 -38715 -38715 9.7965 4.9176 -0.84761 5.8944e+05 2023-02-23 10:28:59,621 INFO [main.py:643]
{rank 0/140} MD step = 315500 step time: 00:00:00.018281 Performance: 654.024 ns/day 0.037 hours/ns 37.849 steps/s 2023-02-23 10:29:00,530 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 315500 63100 70.171 -30907 7690.8 -38598 -38598 9.8089 4.9254 -0.85538 5.9035e+05 2023-02-23 10:29:09,911 INFO [main.py:643]
{rank 0/140} MD step = 316000 step time: 00:00:00.019883 Performance: 654.253 ns/day 0.037 hours/ns 37.862 steps/s 2023-02-23 10:29:10,507 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 316000 63200 69.411 -31177 7607.5 -38785 -38785 9.8214 4.9326 -0.85592 5.913e+05 2023-02-23 10:29:20,297 INFO [main.py:643]
{rank 0/140} MD step = 316500 step time: 00:00:00.018138 Performance: 654.473 ns/day 0.037 hours/ns 37.875 steps/s 2023-02-23 10:29:21,428 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 316500 63300 70.704 -30957 7749.2 -38707 -38707 9.8329 4.936 -0.85809 5.9226e+05 2023-02-23 10:29:30,657 INFO [main.py:643]
{rank 0/140} MD step = 317000 step time: 00:00:00.018372 Performance: 654.696 ns/day 0.037 hours/ns 37.887 steps/s 2023-02-23 10:29:31,613 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 317000 63400 69.898 -31007 7660.9 -38668 -38668 9.8441 4.9417 -0.85953 5.9323e+05 2023-02-23 10:29:41,000 INFO [main.py:643]
{rank 0/140} MD step = 317500 step time: 00:00:00.018189 Performance: 654.919 ns/day 0.037 hours/ns 37.900 steps/s 2023-02-23 10:29:41,740 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 317500 63500 69.73 -31023 7642.5 -38666 -38666 9.8567 4.942 -0.86053 5.942e+05 2023-02-23 10:29:51,259 INFO [main.py:643]
{rank 0/140} MD step = 318000 step time: 00:00:00.018322 Performance: 655.148 ns/day 0.037 hours/ns 37.914 steps/s 2023-02-23 10:29:52,141 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 318000 63600 69.972 -31076 7669 -38745 -38745 9.8717 4.9476 -0.86165 5.9515e+05 2023-02-23 10:30:01,469 INFO [main.py:643]
{rank 0/140} MD step = 318500 step time: 00:00:00.018178 Performance: 655.380 ns/day 0.037 hours/ns 37.927 steps/s 2023-02-23 10:30:02,349 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 318500 63700 71.88 -30841 7878.1 -38719 -38719 9.8914 4.953 -0.86591 5.961e+05 2023-02-23 10:30:12,290 INFO [main.py:643]
{rank 0/140} MD step = 319000 step time: 00:00:00.018236 Performance: 655.564 ns/day 0.037 hours/ns 37.938 steps/s 2023-02-23 10:30:13,314 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 319000 63800 71.01 -30754 7782.7 -38537 -38537 9.9004 4.9623 -0.87066 5.97e+05 2023-02-23 10:30:22,528 INFO [main.py:643]
{rank 0/140} MD step = 319500 step time: 00:00:00.018374 Performance: 655.793 ns/day 0.037 hours/ns 37.951 steps/s 2023-02-23 10:30:25,798 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 319500 63900 70.551 -30902 7732.5 -38635 -38635 9.9142 4.9695 -0.87494 5.9787e+05 2023-02-23 10:30:34,989 INFO [main.py:643]
{rank 0/140} MD step = 320000 step time: 00:00:00.018276 Performance: 655.849 ns/day 0.037 hours/ns 37.954 steps/s 2023-02-23 10:30:35,764 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 320000 64000 70.01 -30893 7673.1 -38566 -38566 9.9237 4.9762 -0.87302 5.988e+05 2023-02-23 10:30:45,269 INFO [main.py:643]
{rank 0/140} MD step = 320500 step time: 00:00:00.018152 Performance: 656.074 ns/day 0.037 hours/ns 37.967 steps/s 2023-02-23 10:30:46,289 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 320500 64100 69.419 -30989 7608.5 -38598 -38598 9.9313 4.9774 -0.87533 5.9976e+05 2023-02-23 10:30:55,599 INFO [main.py:643]
{rank 0/140} MD step = 321000 step time: 00:00:00.018202 Performance: 656.294 ns/day 0.037 hours/ns 37.980 steps/s 2023-02-23 10:30:56,122 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 321000 64200 70.331 -30977 7708.4 -38686 -38686 9.9484 4.9823 -0.87376 6.0065e+05 2023-02-23 10:31:05,988 INFO [main.py:643]
{rank 0/140} MD step = 321500 step time: 00:00:00.018164 Performance: 656.509 ns/day 0.037 hours/ns 37.992 steps/s 2023-02-23 10:31:09,996 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 321500 64300 69.567 -31075 7624.6 -38700 -38700 9.9617 4.9869 -0.87642 6.0159e+05 2023-02-23 10:31:19,428 INFO [main.py:643]
{rank 0/140} MD step = 322000 step time: 00:00:00.018331 Performance: 656.488 ns/day 0.037 hours/ns 37.991 steps/s 2023-02-23 10:31:19,922 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 322000 64400 70.333 -30938 7708.6 -38647 -38647 9.9754 4.9913 -0.88001 6.0257e+05 2023-02-23 10:31:29,582 INFO [main.py:643]
{rank 0/140} MD step = 322500 step time: 00:00:00.018408 Performance: 656.720 ns/day 0.037 hours/ns 38.005 steps/s 2023-02-23 10:31:38,360 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 322500 64500 69.579 -31132 7625.9 -38758 -38758 9.9931 4.9945 -0.8814 6.0345e+05 2023-02-23 10:31:47,608 INFO [main.py:643]
{rank 0/140} MD step = 323000 step time: 00:00:00.019268 Performance: 656.344 ns/day 0.037 hours/ns 37.983 steps/s 2023-02-23 10:31:48,294 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 323000 64600 70.859 -30949 7766.3 -38715 -38715 10.011 5.0004 -0.88296 6.0441e+05 2023-02-23 10:32:00,147 INFO [main.py:643]
{rank 0/140} MD step = 323500 step time: 00:00:00.018222 Performance: 656.392 ns/day 0.037 hours/ns 37.986 steps/s 2023-02-23 10:32:04,532 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 323500 64700 69.888 -30981 7659.9 -38641 -38641 10.03 5.0059 -0.8826 6.0533e+05 2023-02-23 10:32:13,781 INFO [main.py:643]
{rank 0/140} MD step = 324000 step time: 00:00:00.018167 Performance: 656.356 ns/day 0.037 hours/ns 37.984 steps/s 2023-02-23 10:32:14,759 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 324000 64800 69.417 -31069 7608.2 -38677 -38677 10.046 5.0125 -0.88125 6.0624e+05 2023-02-23 10:32:23,895 INFO [main.py:643]
{rank 0/140} MD step = 324500 step time: 00:00:00.018262 Performance: 656.591 ns/day 0.037 hours/ns 37.997 steps/s 2023-02-23 10:32:24,972 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 324500 64900 69.298 -30896 7595.1 -38491 -38491 10.062 5.0174 -0.87919 6.0714e+05 2023-02-23 10:32:34,090 INFO [main.py:643]
{rank 0/140} MD step = 325000 step time: 00:00:00.018184 Performance: 656.818 ns/day 0.037 hours/ns 38.010 steps/s 2023-02-23 10:32:34,664 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 325000 65000 69.934 -31192 7664.8 -38857 -38857 10.083 5.024 -0.87856 6.0801e+05 2023-02-23 10:32:44,266 INFO [main.py:643]
{rank 0/140} MD step = 325500 step time: 00:00:00.018371 Performance: 657.047 ns/day 0.037 hours/ns 38.024 steps/s 2023-02-23 10:32:45,422 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 325500 65100 70.011 -30898 7673.3 -38572 -38572 10.097 5.0321 -0.87864 6.0902e+05 2023-02-23 10:32:54,556 INFO [main.py:643]
{rank 0/140} MD step = 326000 step time: 00:00:00.018144 Performance: 657.266 ns/day 0.037 hours/ns 38.036 steps/s 2023-02-23 10:32:55,148 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 326000 65200 69.051 -30980 7568.1 -38548 -38548 10.113 5.0353 -0.87813 6.0997e+05 2023-02-23 10:33:08,850 INFO [main.py:643]
{rank 0/140} MD step = 326500 step time: 00:00:00.018233 Performance: 657.178 ns/day 0.037 hours/ns 38.031 steps/s 2023-02-23 10:33:09,868 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 326500 65300 69.89 -31114 7660 -38775 -38775 10.128 5.0407 -0.87814 6.1084e+05 2023-02-23 10:33:19,037 INFO [main.py:643]
{rank 0/140} MD step = 327000 step time: 00:00:00.018252 Performance: 657.404 ns/day 0.037 hours/ns 38.044 steps/s 2023-02-23 10:33:19,919 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 327000 65400 69.384 -31142 7604.6 -38747 -38747 10.143 5.0457 -0.87733 6.1176e+05 2023-02-23 10:33:29,277 INFO [main.py:643]
{rank 0/140} MD step = 327500 step time: 00:00:00.018255 Performance: 657.626 ns/day 0.036 hours/ns 38.057 steps/s 2023-02-23 10:33:30,414 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 327500 65500 70.541 -31036 7731.4 -38768 -38768 10.154 5.0459 -0.88018 6.1269e+05 2023-02-23 10:33:39,630 INFO [main.py:643]
{rank 0/140} MD step = 328000 step time: 00:00:00.018424 Performance: 657.839 ns/day 0.036 hours/ns 38.069 steps/s 2023-02-23 10:33:43,565 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 328000 65600 70.586 -30721 7736.4 -38458 -38458 10.17 5.05 -0.88554 6.1368e+05 2023-02-23 10:33:52,830 INFO [main.py:643]
{rank 0/140} MD step = 328500 step time: 00:00:00.018251 Performance: 657.834 ns/day 0.036 hours/ns 38.069 steps/s 2023-02-23 10:33:54,247 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 328500 65700 70.327 -30921 7707.9 -38629 -38629 10.187 5.0523 -0.88587 6.1457e+05 2023-02-23 10:34:03,422 INFO [main.py:643]
{rank 0/140} MD step = 329000 step time: 00:00:00.018128 Performance: 658.027 ns/day 0.036 hours/ns 38.080 steps/s 2023-02-23 10:34:04,856 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 329000 65800 69.91 -31042 7662.2 -38704 -38704 10.2 5.0548 -0.8846 6.1553e+05 2023-02-23 10:34:13,990 INFO [main.py:643]
{rank 0/140} MD step = 329500 step time: 00:00:00.018137 Performance: 658.222 ns/day 0.036 hours/ns 38.092 steps/s 2023-02-23 10:34:15,584 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 329500 65900 70.29 -30935 7703.8 -38638 -38638 10.214 5.0598 -0.88896 6.1649e+05 2023-02-23 10:34:24,732 INFO [main.py:643]
{rank 0/140} MD step = 330000 step time: 00:00:00.018263 Performance: 658.403 ns/day 0.036 hours/ns 38.102 steps/s 2023-02-23 10:34:26,060 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 330000 66000 69.818 -31059 7652.1 -38711 -38711 10.227 5.0632 -0.89142 6.1736e+05 2023-02-23 10:34:35,397 INFO [main.py:643]
{rank 0/140} MD step = 330500 step time: 00:00:00.018244 Performance: 658.590 ns/day 0.036 hours/ns 38.113 steps/s 2023-02-23 10:34:43,554 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 330500 66100 69.43 -31021 7609.6 -38631 -38631 10.244 5.0663 -0.89316 6.183e+05 2023-02-23 10:34:52,721 INFO [main.py:643]
{rank 0/140} MD step = 331000 step time: 00:00:00.018293 Performance: 658.271 ns/day 0.036 hours/ns 38.094 steps/s 2023-02-23 10:34:54,164 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 331000 66200 70.218 -31047 7695.9 -38743 -38743 10.262 5.0701 -0.89503 6.1916e+05 2023-02-23 10:35:03,323 INFO [main.py:643]
{rank 0/140} MD step = 331500 step time: 00:00:00.018174 Performance: 658.462 ns/day 0.036 hours/ns 38.105 steps/s 2023-02-23 10:35:04,777 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 331500 66300 69.381 -31034 7604.3 -38638 -38638 10.276 5.0761 -0.89576 6.2011e+05 2023-02-23 10:35:13,918 INFO [main.py:643]
{rank 0/140} MD step = 332000 step time: 00:00:00.018366 Performance: 658.653 ns/day 0.036 hours/ns 38.116 steps/s 2023-02-23 10:35:23,351 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 332000 66400 69.621 -31055 7630.6 -38685 -38685 10.288 5.0783 -0.89397 6.2107e+05 2023-02-23 10:35:32,785 INFO [main.py:643]
{rank 0/140} MD step = 332500 step time: 00:00:00.018155 Performance: 658.219 ns/day 0.036 hours/ns 38.091 steps/s 2023-02-23 10:35:33,920 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 332500 66500 70.551 -30837 7732.5 -38570 -38570 10.309 5.0813 -0.89355 6.2203e+05 2023-02-23 10:35:43,223 INFO [main.py:643]
{rank 0/140} MD step = 333000 step time: 00:00:00.018275 Performance: 658.422 ns/day 0.036 hours/ns 38.103 steps/s 2023-02-23 10:35:44,248 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 333000 66600 69.528 -31062 7620.4 -38683 -38683 10.323 5.088 -0.89538 6.2293e+05 2023-02-23 10:35:53,404 INFO [main.py:643]
{rank 0/140} MD step = 333500 step time: 00:00:00.018188 Performance: 658.643 ns/day 0.036 hours/ns 38.116 steps/s 2023-02-23 10:35:54,051 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 333500 66700 69.408 -30994 7607.2 -38601 -38601 10.336 5.0906 -0.89975 6.2389e+05 2023-02-23 10:36:07,126 INFO [main.py:643]
{rank 0/140} MD step = 334000 step time: 00:00:00.018211 Performance: 658.598 ns/day 0.036 hours/ns 38.113 steps/s 2023-02-23 10:36:08,141 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 334000 66800 70.382 -31027 7714 -38741 -38741 10.352 5.0959 -0.90049 6.2481e+05 2023-02-23 10:36:17,362 INFO [main.py:643]
{rank 0/140} MD step = 334500 step time: 00:00:00.018236 Performance: 658.814 ns/day 0.036 hours/ns 38.126 steps/s 2023-02-23 10:36:21,369 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 334500 66900 70.548 -30978 7732.1 -38710 -38710 10.366 5.1022 -0.90142 6.2576e+05 2023-02-23 10:36:30,909 INFO [main.py:643]
{rank 0/140} MD step = 335000 step time: 00:00:00.018233 Performance: 658.782 ns/day 0.036 hours/ns 38.124 steps/s 2023-02-23 10:36:32,159 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 335000 67000 70.163 -30887 7689.9 -38577 -38577 10.385 5.1097 -0.89836 6.2673e+05 2023-02-23 10:36:41,299 INFO [main.py:643]
{rank 0/140} MD step = 335500 step time: 00:00:00.018352 Performance: 658.986 ns/day 0.036 hours/ns 38.136 steps/s 2023-02-23 10:36:45,113 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 335500 67100 69.607 -30983 7629 -38612 -38612 10.399 5.1154 -0.89813 6.2764e+05 2023-02-23 10:36:54,421 INFO [main.py:643]
{rank 0/140} MD step = 336000 step time: 00:00:00.018308 Performance: 658.985 ns/day 0.036 hours/ns 38.136 steps/s 2023-02-23 10:36:55,076 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 336000 67200 69.387 -31182 7604.9 -38787 -38787 10.411 5.1225 -0.89929 6.2852e+05 2023-02-23 10:37:11,184 INFO [main.py:643]
{rank 0/140} MD step = 336500 step time: 00:00:00.018120 Performance: 658.712 ns/day 0.036 hours/ns 38.120 steps/s 2023-02-23 10:37:12,576 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 336500 67300 68.808 -31099 7541.4 -38640 -38640 10.421 5.1309 -0.89447 6.2953e+05 2023-02-23 10:37:21,740 INFO [main.py:643]
{rank 0/140} MD step = 337000 step time: 00:00:00.018357 Performance: 658.903 ns/day 0.036 hours/ns 38.131 steps/s 2023-02-23 10:37:22,808 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 337000 67400 69.897 -31001 7660.8 -38662 -38662 10.436 5.1376 -0.89494 6.3047e+05 2023-02-23 10:37:32,504 INFO [main.py:643]
{rank 0/140} MD step = 337500 step time: 00:00:00.018128 Performance: 659.078 ns/day 0.036 hours/ns 38.141 steps/s 2023-02-23 10:37:37,654 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 337500 67500 69.908 -30967 7662 -38629 -38629 10.444 5.1431 -0.89819 6.3143e+05 2023-02-23 10:37:46,770 INFO [main.py:643]
{rank 0/140} MD step = 338000 step time: 00:00:00.018255 Performance: 658.992 ns/day 0.036 hours/ns 38.136 steps/s 2023-02-23 10:37:48,500 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 338000 67600 69.756 -30911 7645.4 -38556 -38556 10.457 5.1495 -0.90222 6.3238e+05 2023-02-23 10:37:57,600 INFO [main.py:643]
{rank 0/140} MD step = 338500 step time: 00:00:00.018131 Performance: 659.161 ns/day 0.036 hours/ns 38.146 steps/s 2023-02-23 10:37:58,247 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 338500 67700 70.676 -30868 7746.2 -38614 -38614 10.466 5.1552 -0.90788 6.3327e+05 2023-02-23 10:38:07,878 INFO [main.py:643]
{rank 0/140} MD step = 339000 step time: 00:00:00.018229 Performance: 659.371 ns/day 0.036 hours/ns 38.158 steps/s 2023-02-23 10:38:09,931 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 339000 67800 69.791 -31179 7649.2 -38828 -38828 10.48 5.1623 -0.90717 6.3415e+05 2023-02-23 10:38:19,109 INFO [main.py:643]
{rank 0/140} MD step = 339500 step time: 00:00:00.018257 Performance: 659.510 ns/day 0.036 hours/ns 38.166 steps/s 2023-02-23 10:38:20,401 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 339500 67900 70.574 -30738 7735 -38473 -38473 10.492 5.1658 -0.91008 6.3514e+05 2023-02-23 10:38:29,558 INFO [main.py:643]
{rank 0/140} MD step = 340000 step time: 00:00:00.018216 Performance: 659.706 ns/day 0.036 hours/ns 38.177 steps/s 2023-02-23 10:38:30,548 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 340000 68000 69.533 -31188 7620.9 -38809 -38809 10.505 5.1738 -0.91328 6.3602e+05 2023-02-23 10:38:39,931 INFO [main.py:643]
{rank 0/140} MD step = 340500 step time: 00:00:00.018340 Performance: 659.908 ns/day 0.036 hours/ns 38.189 steps/s 2023-02-23 10:38:41,373 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 340500 68100 69.813 -30967 7651.6 -38618 -38618 10.511 5.1775 -0.91489 6.3699e+05 2023-02-23 10:38:50,624 INFO [main.py:643]
{rank 0/140} MD step = 341000 step time: 00:00:00.018185 Performance: 660.085 ns/day 0.036 hours/ns 38.199 steps/s 2023-02-23 10:38:52,024 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 341000 68200 69.772 -31035 7647.1 -38682 -38682 10.526 5.1855 -0.91695 6.3793e+05 2023-02-23 10:39:01,170 INFO [main.py:643]
{rank 0/140} MD step = 341500 step time: 00:00:00.018213 Performance: 660.273 ns/day 0.036 hours/ns 38.210 steps/s 2023-02-23 10:39:08,845 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 341500 68300 69.55 -31050 7622.8 -38672 -38672 10.537 5.1894 -0.91816 6.3886e+05 2023-02-23 10:39:18,268 INFO [main.py:643]
{rank 0/140} MD step = 342000 step time: 00:00:00.018219 Performance: 659.977 ns/day 0.036 hours/ns 38.193 steps/s 2023-02-23 10:39:19,435 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 342000 68400 69.881 -30922 7659.1 -38581 -38581 10.549 5.1921 -0.92097 6.3985e+05 2023-02-23 10:39:28,653 INFO [main.py:643]
{rank 0/140} MD step = 342500 step time: 00:00:00.018173 Performance: 660.177 ns/day 0.036 hours/ns 38.205 steps/s 2023-02-23 10:39:29,862 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 342500 68500 70.082 -30960 7681.1 -38641 -38641 10.564 5.1985 -0.92447 6.408e+05 2023-02-23 10:39:39,011 INFO [main.py:643]
{rank 0/140} MD step = 343000 step time: 00:00:00.018373 Performance: 660.377 ns/day 0.036 hours/ns 38.216 steps/s 2023-02-23 10:39:40,224 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 343000 68600 69.042 -31137 7567.1 -38704 -38704 10.579 5.2081 -0.92349 6.4175e+05 2023-02-23 10:39:49,372 INFO [main.py:643]
{rank 0/140} MD step = 343500 step time: 00:00:00.018307 Performance: 660.577 ns/day 0.036 hours/ns 38.228 steps/s 2023-02-23 10:39:50,561 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 343500 68700 70.051 -31047 7677.7 -38724 -38724 10.594 5.215 -0.92411 6.4268e+05 2023-02-23 10:39:59,917 INFO [main.py:643]
{rank 0/140} MD step = 344000 step time: 00:00:00.018186 Performance: 660.763 ns/day 0.036 hours/ns 38.239 steps/s 2023-02-23 10:40:01,198 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 344000 68800 69.985 -31025 7670.5 -38695 -38695 10.601 5.2168 -0.92168 6.4358e+05 2023-02-23 10:40:10,392 INFO [main.py:643]
{rank 0/140} MD step = 344500 step time: 00:00:00.018207 Performance: 660.954 ns/day 0.036 hours/ns 38.250 steps/s 2023-02-23 10:40:11,493 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 344500 68900 70.325 -31011 7707.7 -38718 -38718 10.612 5.2224 -0.92528 6.4455e+05 2023-02-23 10:40:20,795 INFO [main.py:643]
{rank 0/140} MD step = 345000 step time: 00:00:00.018068 Performance: 661.150 ns/day 0.036 hours/ns 38.261 steps/s 2023-02-23 10:40:36,749 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 345000 69000 70.231 -31008 7697.4 -38705 -38705 10.624 5.2295 -0.92923 6.455e+05 2023-02-23 10:40:45,989 INFO [main.py:643]
{rank 0/140} MD step = 345500 step time: 00:00:00.018284 Performance: 660.263 ns/day 0.036 hours/ns 38.210 steps/s 2023-02-23 10:40:47,194 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 345500 69100 69.558 -31108 7623.6 -38732 -38732 10.635 5.2361 -0.92838 6.4649e+05 2023-02-23 10:40:56,510 INFO [main.py:643]
{rank 0/140} MD step = 346000 step time: 00:00:00.018172 Performance: 660.450 ns/day 0.036 hours/ns 38.221 steps/s 2023-02-23 10:41:05,216 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 346000 69200 70.86 -31037 7766.4 -38804 -38804 10.65 5.2467 -0.93461 6.4743e+05 2023-02-23 10:41:14,959 INFO [main.py:643]
{rank 0/140} MD step = 346500 step time: 00:00:00.018161 Performance: 660.060 ns/day 0.036 hours/ns 38.198 steps/s 2023-02-23 10:41:15,573 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 346500 69300 70.193 -30806 7693.2 -38499 -38499 10.66 5.2529 -0.93758 6.4834e+05 2023-02-23 10:41:25,270 INFO [main.py:643]
{rank 0/140} MD step = 347000 step time: 00:00:00.018236 Performance: 660.262 ns/day 0.036 hours/ns 38.210 steps/s 2023-02-23 10:41:26,561 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 347000 69400 70.488 -31036 7725.6 -38762 -38762 10.671 5.2595 -0.9415 6.4924e+05 2023-02-23 10:41:35,764 INFO [main.py:643]
{rank 0/140} MD step = 347500 step time: 00:00:00.018111 Performance: 660.450 ns/day 0.036 hours/ns 38.220 steps/s 2023-02-23 10:41:36,415 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 347500 69500 70.711 -31035 7750 -38785 -38785 10.682 5.2656 -0.94449 6.5014e+05 2023-02-23 10:41:46,274 INFO [main.py:643]
{rank 0/140} MD step = 348000 step time: 00:00:00.018252 Performance: 660.636 ns/day 0.036 hours/ns 38.231 steps/s 2023-02-23 10:41:50,106 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 348000 69600 69.855 -31099 7656.2 -38756 -38756 10.688 5.2705 -0.9469 6.5109e+05 2023-02-23 10:41:59,358 INFO [main.py:643]
{rank 0/140} MD step = 348500 step time: 00:00:00.018148 Performance: 660.636 ns/day 0.036 hours/ns 38.231 steps/s 2023-02-23 10:42:00,770 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 348500 69700 70.925 -30837 7773.5 -38611 -38611 10.701 5.2786 -0.9508 6.5202e+05 2023-02-23 10:42:09,908 INFO [main.py:643]
{rank 0/140} MD step = 349000 step time: 00:00:00.018263 Performance: 660.819 ns/day 0.036 hours/ns 38.242 steps/s 2023-02-23 10:42:14,107 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 349000 69800 69.242 -31166 7589 -38755 -38755 10.716 5.2858 -0.95415 6.5291e+05 2023-02-23 10:42:23,751 INFO [main.py:643]
{rank 0/140} MD step = 349500 step time: 00:00:00.018325 Performance: 660.763 ns/day 0.036 hours/ns 38.239 steps/s 2023-02-23 10:42:27,011 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 349500 69900 70.46 -30919 7722.5 -38641 -38641 10.726 5.2884 -0.95692 6.5386e+05 2023-02-23 10:42:36,383 INFO [main.py:643]
{rank 0/140} MD step = 350000 step time: 00:00:00.018202 Performance: 660.795 ns/day 0.036 hours/ns 38.240 steps/s 2023-02-23 10:42:37,065 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 350000 70000 68.719 -31132 7531.7 -38664 -38664 10.736 5.2953 -0.95506 6.5479e+05 2023-02-23 10:42:46,737 INFO [main.py:643]
{rank 0/140} MD step = 350500 step time: 00:00:00.018250 Performance: 660.992 ns/day 0.036 hours/ns 38.252 steps/s 2023-02-23 10:42:47,773 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 350500 70100 70.376 -30869 7713.3 -38582 -38582 10.747 5.3002 -0.95711 6.557e+05 2023-02-23 10:42:57,022 INFO [main.py:643]
{rank 0/140} MD step = 351000 step time: 00:00:00.018217 Performance: 661.192 ns/day 0.036 hours/ns 38.263 steps/s 2023-02-23 10:42:57,879 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 351000 70200 69.862 -31107 7657 -38764 -38764 10.76 5.3057 -0.96084 6.5661e+05 2023-02-23 10:43:07,486 INFO [main.py:643]
{rank 0/140} MD step = 351500 step time: 00:00:00.018163 Performance: 661.380 ns/day 0.036 hours/ns 38.274 steps/s 2023-02-23 10:43:08,667 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 351500 70300 70.095 -30954 7682.5 -38636 -38636 10.774 5.3087 -0.96332 6.5758e+05 2023-02-23 10:43:17,821 INFO [main.py:643]
{rank 0/140} MD step = 352000 step time: 00:00:00.018241 Performance: 661.576 ns/day 0.036 hours/ns 38.286 steps/s 2023-02-23 10:43:27,214 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 352000 70400 71.431 -30966 7829 -38795 -38795 10.788 5.3147 -0.96042 6.5847e+05 2023-02-23 10:43:36,389 INFO [main.py:643]
{rank 0/140} MD step = 352500 step time: 00:00:00.018174 Performance: 661.181 ns/day 0.036 hours/ns 38.263 steps/s 2023-02-23 10:43:44,407 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 352500 70500 69.42 -31052 7608.5 -38661 -38661 10.801 5.3237 -0.96312 6.5939e+05 2023-02-23 10:43:57,080 INFO [main.py:643]
{rank 0/140} MD step = 353000 step time: 00:00:00.018071 Performance: 660.635 ns/day 0.036 hours/ns 38.231 steps/s 2023-02-23 10:43:58,093 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 353000 70600 70.421 -30999 7718.3 -38717 -38717 10.817 5.3262 -0.96317 6.6034e+05 2023-02-23 10:44:07,506 INFO [main.py:643]
{rank 0/140} MD step = 353500 step time: 00:00:00.018139 Performance: 660.824 ns/day 0.036 hours/ns 38.242 steps/s 2023-02-23 10:44:08,541 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 353500 70700 69.098 -30955 7573.2 -38528 -38528 10.831 5.3327 -0.9582 6.6127e+05 2023-02-23 10:44:17,896 INFO [main.py:643]
{rank 0/140} MD step = 354000 step time: 00:00:00.018287 Performance: 661.016 ns/day 0.036 hours/ns 38.253 steps/s 2023-02-23 10:44:19,161 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 354000 70800 69.609 -31075 7629.2 -38704 -38704 10.846 5.3406 -0.95509 6.6221e+05 2023-02-23 10:44:28,309 INFO [main.py:643]
{rank 0/140} MD step = 354500 step time: 00:00:00.018130 Performance: 661.206 ns/day 0.036 hours/ns 38.264 steps/s 2023-02-23 10:44:29,215 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 354500 70900 70.443 -30963 7720.6 -38684 -38684 10.858 5.3473 -0.95632 6.6317e+05 2023-02-23 10:44:42,193 INFO [main.py:643]
{rank 0/140} MD step = 355000 step time: 00:00:00.018275 Performance: 661.147 ns/day 0.036 hours/ns 38.261 steps/s 2023-02-23 10:44:58,862 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 355000 71000 69.97 -30978 7668.8 -38646 -38646 10.872 5.3554 -0.9574 6.6413e+05 2023-02-23 10:45:08,231 INFO [main.py:643]
{rank 0/140} MD step = 355500 step time: 00:00:00.018359 Performance: 660.226 ns/day 0.036 hours/ns 38.208 steps/s 2023-02-23 10:45:09,658 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 355500 71100 69.062 -31062 7569.3 -38631 -38631 10.885 5.3611 -0.96089 6.6506e+05 2023-02-23 10:45:18,793 INFO [main.py:643]
{rank 0/140} MD step = 356000 step time: 00:00:00.018113 Performance: 660.405 ns/day 0.036 hours/ns 38.218 steps/s 2023-02-23 10:45:20,151 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 356000 71200 70.597 -31052 7737.5 -38789 -38789 10.894 5.3671 -0.96349 6.6599e+05 2023-02-23 10:45:29,329 INFO [main.py:643]
{rank 0/140} MD step = 356500 step time: 00:00:00.018229 Performance: 660.585 ns/day 0.036 hours/ns 38.228 steps/s 2023-02-23 10:45:30,628 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 356500 71300 69.032 -31127 7566 -38693 -38693 10.913 5.3758 -0.96475 6.6691e+05 2023-02-23 10:45:39,776 INFO [main.py:643]
{rank 0/140} MD step = 357000 step time: 00:00:00.018211 Performance: 660.771 ns/day 0.036 hours/ns 38.239 steps/s 2023-02-23 10:45:56,889 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 357000 71400 69.615 -30756 7629.9 -38386 -38386 10.921 5.3789 -0.96567 6.6788e+05 2023-02-23 10:46:06,054 INFO [main.py:643]
{rank 0/140} MD step = 357500 step time: 00:00:00.018171 Performance: 659.840 ns/day 0.036 hours/ns 38.185 steps/s 2023-02-23 10:46:10,186 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 357500 71500 69.293 -31117 7594.6 -38711 -38711 10.934 5.3869 -0.96377 6.6874e+05 2023-02-23 10:46:19,334 INFO [main.py:643]
{rank 0/140} MD step = 358000 step time: 00:00:00.018280 Performance: 659.826 ns/day 0.036 hours/ns 38.184 steps/s 2023-02-23 10:46:20,305 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 358000 71600 70.603 -31064 7738.2 -38802 -38802 10.946 5.3944 -0.96424 6.6968e+05 2023-02-23 10:46:29,850 INFO [main.py:643]
{rank 0/140} MD step = 358500 step time: 00:00:00.018242 Performance: 660.008 ns/day 0.036 hours/ns 38.195 steps/s 2023-02-23 10:46:30,892 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 358500 71700 70.382 -31152 7713.9 -38865 -38865 10.96 5.3996 -0.96287 6.7065e+05 2023-02-23 10:46:40,136 INFO [main.py:643]
{rank 0/140} MD step = 359000 step time: 00:00:00.018183 Performance: 660.205 ns/day 0.036 hours/ns 38.206 steps/s 2023-02-23 10:46:41,344 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 359000 71800 71.144 -30889 7797.5 -38686 -38686 10.972 5.4099 -0.9635 6.7157e+05 2023-02-23 10:46:50,479 INFO [main.py:643]
{rank 0/140} MD step = 359500 step time: 00:00:00.018124 Performance: 660.397 ns/day 0.036 hours/ns 38.217 steps/s 2023-02-23 10:47:03,638 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 359500 71900 70.914 -30813 7772.3 -38585 -38585 10.984 5.4162 -0.96028 6.725e+05 2023-02-23 10:47:12,853 INFO [main.py:643]
{rank 0/140} MD step = 360000 step time: 00:00:00.018138 Performance: 659.747 ns/day 0.036 hours/ns 38.180 steps/s 2023-02-23 10:47:16,605 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 360000 72000 69.892 -31136 7660.2 -38796 -38796 11 5.4251 -0.95539 6.7338e+05 2023-02-23 10:47:25,753 INFO [main.py:643]
{rank 0/140} MD step = 360500 step time: 00:00:00.018310 Performance: 659.760 ns/day 0.036 hours/ns 38.181 steps/s 2023-02-23 10:47:30,012 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 360500 72100 69.838 -31111 7654.4 -38765 -38765 11.011 5.4305 -0.95834 6.7433e+05 2023-02-23 10:47:39,186 INFO [main.py:643]
{rank 0/140} MD step = 361000 step time: 00:00:00.018168 Performance: 659.737 ns/day 0.036 hours/ns 38.179 steps/s 2023-02-23 10:47:39,808 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 361000 72200 69.063 -31163 7569.4 -38732 -38732 11.021 5.4353 -0.95611 6.7528e+05 2023-02-23 10:47:49,433 INFO [main.py:643]
{rank 0/140} MD step = 361500 step time: 00:00:00.018265 Performance: 659.935 ns/day 0.036 hours/ns 38.191 steps/s 2023-02-23 10:47:50,491 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 361500 72300 70.113 -30970 7684.5 -38655 -38655 11.034 5.4434 -0.96021 6.7624e+05 2023-02-23 10:47:59,703 INFO [main.py:643]
{rank 0/140} MD step = 362000 step time: 00:00:00.018227 Performance: 660.132 ns/day 0.036 hours/ns 38.202 steps/s 2023-02-23 10:48:12,327 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 362000 72400 69.704 -31025 7639.7 -38665 -38665 11.045 5.4478 -0.96343 6.7718e+05 2023-02-23 10:48:21,451 INFO [main.py:643]
{rank 0/140} MD step = 362500 step time: 00:00:00.018237 Performance: 659.530 ns/day 0.036 hours/ns 38.167 steps/s 2023-02-23 10:48:42,578 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 362500 72500 69.976 -31054 7669.5 -38723 -38723 11.059 5.4535 -0.96329 6.7808e+05 2023-02-23 10:48:51,712 INFO [main.py:643]
{rank 0/140} MD step = 363000 step time: 00:00:00.018242 Performance: 658.342 ns/day 0.036 hours/ns 38.098 steps/s 2023-02-23 10:48:52,899 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 363000 72600 70.712 -31150 7750.1 -38900 -38900 11.071 5.4595 -0.96085 6.7897e+05 2023-02-23 10:49:02,031 INFO [main.py:643]
{rank 0/140} MD step = 363500 step time: 00:00:00.021000 Performance: 658.536 ns/day 0.036 hours/ns 38.110 steps/s 2023-02-23 10:49:02,858 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 363500 72700 70.028 -31080 7675.1 -38756 -38756 11.083 5.4638 -0.96111 6.7996e+05 2023-02-23 10:49:14,906 INFO [main.py:643]
{rank 0/140} MD step = 364000 step time: 00:00:00.018226 Performance: 658.553 ns/day 0.036 hours/ns 38.111 steps/s 2023-02-23 10:49:23,339 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 364000 72800 70.897 -30898 7770.4 -38668 -38668 11.095 5.4678 -0.96218 6.8082e+05 2023-02-23 10:49:32,841 INFO [main.py:643]
{rank 0/140} MD step = 364500 step time: 00:00:00.018240 Performance: 658.221 ns/day 0.036 hours/ns 38.092 steps/s 2023-02-23 10:49:36,045 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 364500 72900 70.009 -31090 7673 -38763 -38763 11.103 5.4775 -0.96371 6.8182e+05 2023-02-23 10:49:45,717 INFO [main.py:643]
{rank 0/140} MD step = 365000 step time: 00:00:00.018275 Performance: 658.238 ns/day 0.036 hours/ns 38.092 steps/s 2023-02-23 10:49:53,604 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 365000 73000 69.343 -31059 7600.1 -38659 -38659 11.111 5.4879 -0.96624 6.8278e+05 2023-02-23 10:50:02,733 INFO [main.py:643]
{rank 0/140} MD step = 365500 step time: 00:00:00.018087 Performance: 657.972 ns/day 0.036 hours/ns 38.077 steps/s 2023-02-23 10:50:10,288 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 365500 73100 68.538 -31112 7511.8 -38624 -38624 11.119 5.4919 -0.96893 6.8371e+05 2023-02-23 10:50:28,287 INFO [main.py:643]
{rank 0/140} MD step = 366000 step time: 00:00:00.018199 Performance: 657.122 ns/day 0.037 hours/ns 38.028 steps/s 2023-02-23 10:50:32,246 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 366000 73200 69.675 -31112 7636.5 -38748 -38748 11.123 5.497 -0.96865 6.8463e+05 2023-02-23 10:50:41,357 INFO [main.py:643]
{rank 0/140} MD step = 366500 step time: 00:00:00.018231 Performance: 657.128 ns/day 0.037 hours/ns 38.028 steps/s 2023-02-23 10:50:45,305 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 366500 73300 69.822 -31075 7652.6 -38727 -38727 11.13 5.5038 -0.96918 6.8557e+05 2023-02-23 10:50:54,780 INFO [main.py:643]
{rank 0/140} MD step = 367000 step time: 00:00:00.018309 Performance: 657.109 ns/day 0.037 hours/ns 38.027 steps/s 2023-02-23 10:50:55,892 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 367000 73400 69.518 -31057 7619.3 -38676 -38676 11.137 5.5144 -0.96942 6.8656e+05 2023-02-23 10:51:05,188 INFO [main.py:643]
{rank 0/140} MD step = 367500 step time: 00:00:00.018245 Performance: 657.295 ns/day 0.037 hours/ns 38.038 steps/s 2023-02-23 10:51:09,208 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 367500 73500 69.721 -31054 7641.5 -38695 -38695 11.144 5.5257 -0.96556 6.8745e+05 2023-02-23 10:51:19,299 INFO [main.py:643]
{rank 0/140} MD step = 368000 step time: 00:00:00.018223 Performance: 657.230 ns/day 0.037 hours/ns 38.034 steps/s 2023-02-23 10:51:23,469 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 368000 73600 69.488 -31054 7616 -38670 -38670 11.152 5.529 -0.96377 6.8835e+05 2023-02-23 10:51:32,839 INFO [main.py:643]
{rank 0/140} MD step = 368500 step time: 00:00:00.018162 Performance: 657.203 ns/day 0.037 hours/ns 38.033 steps/s 2023-02-23 10:51:40,672 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 368500 73700 70.706 -31071 7749.5 -38820 -38820 11.167 5.5356 -0.96123 6.8926e+05 2023-02-23 10:51:53,913 INFO [main.py:643]
{rank 0/140} MD step = 369000 step time: 00:00:00.018196 Performance: 656.666 ns/day 0.037 hours/ns 38.002 steps/s 2023-02-23 10:51:54,690 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 369000 73800 71.328 -30748 7817.6 -38565 -38565 11.179 5.5373 -0.95794 6.9016e+05 2023-02-23 10:52:04,129 INFO [main.py:643]
{rank 0/140} MD step = 369500 step time: 00:00:00.018291 Performance: 656.865 ns/day 0.037 hours/ns 38.013 steps/s 2023-02-23 10:52:05,255 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 369500 73900 69.576 -31061 7625.7 -38687 -38687 11.191 5.5463 -0.95956 6.9106e+05 2023-02-23 10:52:14,461 INFO [main.py:643]
{rank 0/140} MD step = 370000 step time: 00:00:00.018173 Performance: 657.056 ns/day 0.037 hours/ns 38.024 steps/s 2023-02-23 10:52:15,311 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 370000 74000 69.886 -31004 7659.6 -38663 -38663 11.197 5.5515 -0.96085 6.9193e+05 2023-02-23 10:52:24,997 INFO [main.py:643]
{rank 0/140} MD step = 370500 step time: 00:00:00.018191 Performance: 657.232 ns/day 0.037 hours/ns 38.034 steps/s 2023-02-23 10:52:28,120 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 370500 74100 70.48 -30896 7724.7 -38620 -38620 11.206 5.5602 -0.96174 6.9293e+05 2023-02-23 10:52:37,493 INFO [main.py:643]
{rank 0/140} MD step = 371000 step time: 00:00:00.018288 Performance: 657.276 ns/day 0.037 hours/ns 38.037 steps/s 2023-02-23 10:52:45,082 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 371000 74200 70.337 -31129 7709 -38838 -38838 11.214 5.5655 -0.96395 6.9387e+05 2023-02-23 10:52:54,249 INFO [main.py:643]
{rank 0/140} MD step = 371500 step time: 00:00:00.018144 Performance: 657.033 ns/day 0.037 hours/ns 38.023 steps/s 2023-02-23 10:52:58,064 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 371500 74300 70.041 -31082 7676.5 -38758 -38758 11.219 5.57 -0.96282 6.948e+05 2023-02-23 10:53:07,230 INFO [main.py:643]
{rank 0/140} MD step = 372000 step time: 00:00:00.018153 Performance: 657.044 ns/day 0.037 hours/ns 38.023 steps/s 2023-02-23 10:53:07,919 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 372000 74400 69.427 -31067 7609.3 -38676 -38676 11.227 5.5764 -0.96557 6.9571e+05 2023-02-23 10:53:17,783 INFO [main.py:643]
{rank 0/140} MD step = 372500 step time: 00:00:00.018030 Performance: 657.218 ns/day 0.037 hours/ns 38.033 steps/s 2023-02-23 10:53:39,074 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 372500 74500 69.889 -31103 7660 -38763 -38763 11.234 5.585 -0.962 6.9661e+05 2023-02-23 10:53:48,228 INFO [main.py:643]
{rank 0/140} MD step = 373000 step time: 00:00:00.018421 Performance: 656.061 ns/day 0.037 hours/ns 37.967 steps/s 2023-02-23 10:53:59,945 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 373000 74600 69.339 -30993 7599.6 -38593 -38593 11.239 5.5894 -0.96666 6.976e+05 2023-02-23 10:54:09,108 INFO [main.py:643]
{rank 0/140} MD step = 373500 step time: 00:00:00.018143 Performance: 655.547 ns/day 0.037 hours/ns 37.937 steps/s 2023-02-23 10:54:13,751 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 373500 74700 70.146 -31046 7688.1 -38734 -38734 11.241 5.5951 -0.96562 6.9849e+05 2023-02-23 10:54:22,899 INFO [main.py:643]
{rank 0/140} MD step = 374000 step time: 00:00:00.018120 Performance: 655.507 ns/day 0.037 hours/ns 37.934 steps/s 2023-02-23 10:55:01,268 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 374000 74800 69.18 -31006 7582.2 -38588 -38588 11.244 5.5977 -0.9687 6.9947e+05 2023-02-23 10:55:13,268 INFO [main.py:643]
{rank 0/140} MD step = 374500 step time: 00:00:00.018260 Performance: 653.047 ns/day 0.037 hours/ns 37.792 steps/s 2023-02-23 10:55:17,614 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 374500 74900 68.926 -31216 7554.3 -38771 -38771 11.25 5.6074 -0.97043 7.0047e+05 2023-02-23 10:55:27,079 INFO [main.py:643]
{rank 0/140} MD step = 375000 step time: 00:00:00.018280 Performance: 653.009 ns/day 0.037 hours/ns 37.790 steps/s 2023-02-23 10:55:28,979 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 375000 75000 69.687 -31082 7637.8 -38720 -38720 11.255 5.6134 -0.96756 7.0141e+05 2023-02-23 10:55:38,145 INFO [main.py:643]
{rank 0/140} MD step = 375500 step time: 00:00:00.018199 Performance: 653.151 ns/day 0.037 hours/ns 37.798 steps/s 2023-02-23 10:55:41,198 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 375500 75100 69.846 -31040 7655.2 -38695 -38695 11.264 5.6182 -0.96503 7.0234e+05 2023-02-23 10:55:50,440 INFO [main.py:643]
{rank 0/140} MD step = 376000 step time: 00:00:00.018257 Performance: 653.212 ns/day 0.037 hours/ns 37.802 steps/s 2023-02-23 10:55:51,672 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 376000 75200 69.862 -31057 7656.9 -38714 -38714 11.271 5.6227 -0.96205 7.0324e+05 2023-02-23 10:56:00,816 INFO [main.py:643]
{rank 0/140} MD step = 376500 step time: 00:00:00.018188 Performance: 653.399 ns/day 0.037 hours/ns 37.812 steps/s 2023-02-23 10:56:02,237 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 376500 75300 70.402 -30896 7716.2 -38612 -38612 11.277 5.6309 -0.96133 7.0422e+05 2023-02-23 10:56:12,553 INFO [main.py:643]
{rank 0/140} MD step = 377000 step time: 00:00:00.018454 Performance: 653.497 ns/day 0.037 hours/ns 37.818 steps/s 2023-02-23 10:56:13,443 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 377000 75400 70.731 -30899 7752.2 -38651 -38651 11.286 5.6409 -0.96184 7.0514e+05 2023-02-23 10:56:22,801 INFO [main.py:643]
{rank 0/140} MD step = 377500 step time: 00:00:00.018351 Performance: 653.691 ns/day 0.037 hours/ns 37.829 steps/s 2023-02-23 10:56:23,432 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 377500 75500 70.129 -31032 7686.2 -38718 -38718 11.293 5.6498 -0.96106 7.0608e+05 2023-02-23 10:56:33,169 INFO [main.py:643]
{rank 0/140} MD step = 378000 step time: 00:00:00.018212 Performance: 653.878 ns/day 0.037 hours/ns 37.840 steps/s 2023-02-23 10:56:34,580 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 378000 75600 69.81 -31040 7651.2 -38691 -38691 11.3 5.6578 -0.96452 7.0708e+05 2023-02-23 10:56:43,853 INFO [main.py:643]
{rank 0/140} MD step = 378500 step time: 00:00:00.018205 Performance: 654.043 ns/day 0.037 hours/ns 37.850 steps/s 2023-02-23 10:56:44,662 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 378500 75700 69.035 -31172 7566.3 -38738 -38738 11.312 5.6608 -0.9664 7.08e+05 2023-02-23 10:56:54,517 INFO [main.py:643]
{rank 0/140} MD step = 379000 step time: 00:00:00.018521 Performance: 654.209 ns/day 0.037 hours/ns 37.859 steps/s 2023-02-23 10:56:59,410 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 379000 75800 70.292 -31042 7704.1 -38746 -38746 11.318 5.6667 -0.97066 7.0891e+05 2023-02-23 10:57:08,607 INFO [main.py:643]
{rank 0/140} MD step = 379500 step time: 00:00:00.018229 Performance: 654.152 ns/day 0.037 hours/ns 37.856 steps/s 2023-02-23 10:57:09,832 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 379500 75900 69.207 -31069 7585.2 -38654 -38654 11.328 5.678 -0.973 7.0988e+05 2023-02-23 10:57:19,104 INFO [main.py:643]
{rank 0/140} MD step = 380000 step time: 00:00:00.018242 Performance: 654.329 ns/day 0.037 hours/ns 37.866 steps/s 2023-02-23 10:57:20,458 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 380000 76000 70.54 -30947 7731.3 -38678 -38678 11.336 5.683 -0.97565 7.1079e+05 2023-02-23 10:57:29,642 INFO [main.py:643]
{rank 0/140} MD step = 380500 step time: 00:00:00.018195 Performance: 654.502 ns/day 0.037 hours/ns 37.876 steps/s 2023-02-23 10:57:33,724 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 380500 76100 68.812 -31115 7541.9 -38657 -38657 11.353 5.6889 -0.97181 7.1165e+05 2023-02-23 10:57:42,831 INFO [main.py:643]
{rank 0/140} MD step = 381000 step time: 00:00:00.018129 Performance: 654.503 ns/day 0.037 hours/ns 37.876 steps/s 2023-02-23 10:57:43,993 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 381000 76200 69.922 -30841 7663.5 -38505 -38505 11.366 5.6906 -0.97191 7.1258e+05 2023-02-23 10:57:53,148 INFO [main.py:643]
{rank 0/140} MD step = 381500 step time: 00:00:00.018212 Performance: 654.690 ns/day 0.037 hours/ns 37.887 steps/s 2023-02-23 10:57:54,569 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 381500 76300 70.764 -30915 7755.9 -38671 -38671 11.385 5.7013 -0.97278 7.1344e+05 2023-02-23 10:58:03,702 INFO [main.py:643]
{rank 0/140} MD step = 382000 step time: 00:00:00.018364 Performance: 654.862 ns/day 0.037 hours/ns 37.897 steps/s 2023-02-23 10:58:07,264 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 382000 76400 69 -31222 7562.5 -38785 -38785 11.399 5.7072 -0.97475 7.1439e+05 2023-02-23 10:58:17,126 INFO [main.py:643]
{rank 0/140} MD step = 382500 step time: 00:00:00.018184 Performance: 654.847 ns/day 0.037 hours/ns 37.896 steps/s 2023-02-23 10:58:18,347 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 382500 76500 69.807 -31016 7651 -38667 -38667 11.42 5.7104 -0.97518 7.1534e+05 2023-02-23 10:58:27,715 INFO [main.py:643]
{rank 0/140} MD step = 383000 step time: 00:00:00.018193 Performance: 655.016 ns/day 0.037 hours/ns 37.906 steps/s 2023-02-23 10:58:28,539 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 383000 76600 69.22 -31126 7586.6 -38713 -38713 11.435 5.7113 -0.9763 7.1633e+05 2023-02-23 10:58:37,921 INFO [main.py:643]
{rank 0/140} MD step = 383500 step time: 00:00:00.018258 Performance: 655.209 ns/day 0.037 hours/ns 37.917 steps/s 2023-02-23 10:58:38,860 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 383500 76700 70.165 -30931 7690.2 -38621 -38621 11.451 5.7171 -0.97953 7.1722e+05 2023-02-23 10:58:48,141 INFO [main.py:643]
{rank 0/140} MD step = 384000 step time: 00:00:00.018319 Performance: 655.401 ns/day 0.037 hours/ns 37.928 steps/s 2023-02-23 10:58:48,704 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 384000 76800 69.597 -31179 7627.9 -38807 -38807 11.467 5.7224 -0.98225 7.1807e+05 2023-02-23 10:58:58,363 INFO [main.py:643]
{rank 0/140} MD step = 384500 step time: 00:00:00.018201 Performance: 655.593 ns/day 0.037 hours/ns 37.939 steps/s 2023-02-23 10:58:59,279 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 384500 76900 69.905 -31157 7661.7 -38819 -38819 11.489 5.7303 -0.98581 7.1898e+05 2023-02-23 10:59:08,683 INFO [main.py:643]
{rank 0/140} MD step = 385000 step time: 00:00:00.018272 Performance: 655.777 ns/day 0.037 hours/ns 37.950 steps/s 2023-02-23 10:59:09,720 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 385000 77000 70.287 -30872 7703.5 -38576 -38576 11.501 5.7367 -0.98953 7.1993e+05 2023-02-23 10:59:19,013 INFO [main.py:643]
{rank 0/140} MD step = 385500 step time: 00:00:00.018259 Performance: 655.961 ns/day 0.037 hours/ns 37.961 steps/s 2023-02-23 10:59:19,660 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 385500 77100 71.409 -30601 7826.5 -38428 -38428 11.517 5.7403 -0.99173 7.2083e+05 2023-02-23 10:59:29,338 INFO [main.py:643]
{rank 0/140} MD step = 386000 step time: 00:00:00.018058 Performance: 656.145 ns/day 0.037 hours/ns 37.971 steps/s 2023-02-23 10:59:32,825 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 386000 77200 69.744 -31022 7644 -38666 -38666 11.531 5.7502 -0.99323 7.2174e+05 2023-02-23 10:59:42,157 INFO [main.py:643]
{rank 0/140} MD step = 386500 step time: 00:00:00.020858 Performance: 656.167 ns/day 0.037 hours/ns 37.973 steps/s 2023-02-23 10:59:46,194 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 386500 77300 69.554 -30966 7623.2 -38590 -38590 11.544 5.7559 -0.99144 7.227e+05 2023-02-23 10:59:55,703 INFO [main.py:643]
{rank 0/140} MD step = 387000 step time: 00:00:00.018197 Performance: 656.143 ns/day 0.037 hours/ns 37.971 steps/s 2023-02-23 10:59:56,755 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 387000 77400 69.416 -31004 7608.1 -38612 -38612 11.555 5.7612 -0.98886 7.2368e+05 2023-02-23 11:00:05,888 INFO [main.py:643]
{rank 0/140} MD step = 387500 step time: 00:00:00.018362 Performance: 656.335 ns/day 0.037 hours/ns 37.982 steps/s 2023-02-23 11:00:09,484 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 387500 77500 70.299 -31087 7704.9 -38792 -38792 11.569 5.7663 -0.99237 7.2458e+05 2023-02-23 11:00:18,758 INFO [main.py:643]
{rank 0/140} MD step = 388000 step time: 00:00:00.018171 Performance: 656.354 ns/day 0.037 hours/ns 37.983 steps/s 2023-02-23 11:00:26,940 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 388000 77600 68.541 -31128 7512.1 -38641 -38641 11.582 5.7711 -0.99356 7.2557e+05 2023-02-23 11:00:36,131 INFO [main.py:643]
{rank 0/140} MD step = 388500 step time: 00:00:00.018314 Performance: 656.084 ns/day 0.037 hours/ns 37.968 steps/s 2023-02-23 11:00:37,152 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 388500 77700 69.019 -31150 7564.6 -38715 -38715 11.595 5.7766 -0.98847 7.2647e+05 2023-02-23 11:00:46,455 INFO [main.py:643]
{rank 0/140} MD step = 389000 step time: 00:00:00.018949 Performance: 656.266 ns/day 0.037 hours/ns 37.978 steps/s 2023-02-23 11:00:51,119 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 389000 77800 70.708 -31008 7749.7 -38758 -38758 11.608 5.7787 -0.98355 7.2736e+05 2023-02-23 11:01:00,333 INFO [main.py:643]
{rank 0/140} MD step = 389500 step time: 00:00:00.018262 Performance: 656.220 ns/day 0.037 hours/ns 37.976 steps/s 2023-02-23 11:01:01,396 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 389500 77900 70.23 -31058 7697.2 -38755 -38755 11.626 5.7863 -0.97975 7.2831e+05 2023-02-23 11:01:10,661 INFO [main.py:643]
{rank 0/140} MD step = 390000 step time: 00:00:00.018210 Performance: 656.402 ns/day 0.037 hours/ns 37.986 steps/s 2023-02-23 11:01:11,582 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 390000 78000 70.477 -31059 7724.4 -38783 -38783 11.636 5.7911 -0.97439 7.2922e+05 2023-02-23 11:01:21,087 INFO [main.py:643]
{rank 0/140} MD step = 390500 step time: 00:00:00.018186 Performance: 656.577 ns/day 0.037 hours/ns 37.996 steps/s 2023-02-23 11:01:21,988 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 390500 78100 69.415 -30966 7608 -38574 -38574 11.652 5.7979 -0.97391 7.3021e+05 2023-02-23 11:01:31,594 INFO [main.py:643]
{rank 0/140} MD step = 391000 step time: 00:00:00.018034 Performance: 656.746 ns/day 0.037 hours/ns 38.006 steps/s 2023-02-23 11:01:35,331 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 391000 78200 70.205 -31084 7694.6 -38778 -38778 11.67 5.8051 -0.97494 7.3112e+05 2023-02-23 11:01:44,568 INFO [main.py:643]
{rank 0/140} MD step = 391500 step time: 00:00:00.018180 Performance: 656.757 ns/day 0.037 hours/ns 38.007 steps/s 2023-02-23 11:01:45,695 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 391500 78300 69.743 -31041 7644 -38685 -38685 11.681 5.8112 -0.9732 7.3205e+05 2023-02-23 11:01:54,846 INFO [main.py:643]
{rank 0/140} MD step = 392000 step time: 00:00:00.018138 Performance: 656.941 ns/day 0.037 hours/ns 38.017 steps/s 2023-02-23 11:02:04,336 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 392000 78400 69.793 -31021 7649.4 -38670 -38670 11.699 5.8132 -0.96804 7.3304e+05 2023-02-23 11:02:13,463 INFO [main.py:643]
{rank 0/140} MD step = 392500 step time: 00:00:00.018184 Performance: 656.593 ns/day 0.037 hours/ns 37.997 steps/s 2023-02-23 11:02:17,427 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 392500 78500 70.4 -30801 7715.9 -38517 -38517 11.716 5.8173 -0.96476 7.34e+05 2023-02-23 11:02:26,710 INFO [main.py:643]
{rank 0/140} MD step = 393000 step time: 00:00:00.018122 Performance: 656.587 ns/day 0.037 hours/ns 37.997 steps/s 2023-02-23 11:02:27,719 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 393000 78600 69.63 -31052 7631.5 -38683 -38683 11.73 5.8221 -0.96143 7.3492e+05 2023-02-23 11:02:36,921 INFO [main.py:643]
{rank 0/140} MD step = 393500 step time: 00:00:00.018218 Performance: 656.774 ns/day 0.037 hours/ns 38.008 steps/s 2023-02-23 11:02:37,975 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 393500 78700 69.263 -31124 7591.3 -38715 -38715 11.741 5.8232 -0.96412 7.3584e+05 2023-02-23 11:02:47,187 INFO [main.py:643]
{rank 0/140} MD step = 394000 step time: 00:00:00.018146 Performance: 656.958 ns/day 0.037 hours/ns 38.018 steps/s 2023-02-23 11:02:48,194 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 394000 78800 70.544 -30953 7731.7 -38684 -38684 11.751 5.8329 -0.96364 7.3673e+05 2023-02-23 11:02:57,350 INFO [main.py:643]
{rank 0/140} MD step = 394500 step time: 00:00:00.018393 Performance: 657.147 ns/day 0.037 hours/ns 38.029 steps/s 2023-02-23 11:02:57,869 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 394500 78900 70.785 -30943 7758.1 -38701 -38701 11.768 5.8346 -0.96352 7.3772e+05 2023-02-23 11:03:07,526 INFO [main.py:643]
{rank 0/140} MD step = 395000 step time: 00:00:00.018296 Performance: 657.335 ns/day 0.037 hours/ns 38.040 steps/s 2023-02-23 11:03:08,651 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 395000 79000 69.711 -31040 7640.4 -38680 -38680 11.786 5.8417 -0.96291 7.3866e+05 2023-02-23 11:03:17,785 INFO [main.py:643]
{rank 0/140} MD step = 395500 step time: 00:00:00.018126 Performance: 657.517 ns/day 0.037 hours/ns 38.051 steps/s 2023-02-23 11:03:18,642 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 395500 79100 70.949 -31061 7776 -38838 -38838 11.802 5.8468 -0.95764 7.3961e+05 2023-02-23 11:03:27,975 INFO [main.py:643]
{rank 0/140} MD step = 396000 step time: 00:00:00.018076 Performance: 657.704 ns/day 0.036 hours/ns 38.062 steps/s 2023-02-23 11:03:28,569 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 396000 79200 69.941 -31076 7665.6 -38742 -38742 11.819 5.8511 -0.95391 7.4047e+05 2023-02-23 11:03:38,215 INFO [main.py:643]
{rank 0/140} MD step = 396500 step time: 00:00:00.018441 Performance: 657.887 ns/day 0.036 hours/ns 38.072 steps/s 2023-02-23 11:03:42,682 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 396500 79300 70.107 -30917 7683.8 -38601 -38601 11.833 5.8541 -0.95332 7.4143e+05 2023-02-23 11:03:51,882 INFO [main.py:643]
{rank 0/140} MD step = 397000 step time: 00:00:00.018108 Performance: 657.853 ns/day 0.036 hours/ns 38.070 steps/s 2023-02-23 11:03:57,185 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 397000 79400 69.988 -30806 7670.7 -38477 -38477 11.851 5.8554 -0.95859 7.4235e+05 2023-02-23 11:04:06,324 INFO [main.py:643]
{rank 0/140} MD step = 397500 step time: 00:00:00.018109 Performance: 657.771 ns/day 0.036 hours/ns 38.065 steps/s 2023-02-23 11:04:06,913 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 397500 79500 69.435 -30952 7610.2 -38562 -38562 11.866 5.8639 -0.96351 7.4335e+05 2023-02-23 11:04:16,529 INFO [main.py:643]
{rank 0/140} MD step = 398000 step time: 00:00:00.018170 Performance: 657.955 ns/day 0.036 hours/ns 38.076 steps/s 2023-02-23 11:04:17,625 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 398000 79600 69.542 -31138 7621.9 -38760 -38760 11.881 5.8683 -0.96017 7.4428e+05 2023-02-23 11:04:26,924 INFO [main.py:643]
{rank 0/140} MD step = 398500 step time: 00:00:00.018294 Performance: 658.127 ns/day 0.036 hours/ns 38.086 steps/s 2023-02-23 11:04:27,693 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 398500 79700 69.752 -30934 7644.9 -38579 -38579 11.897 5.8787 -0.96098 7.452e+05 2023-02-23 11:04:37,117 INFO [main.py:643]
{rank 0/140} MD step = 399000 step time: 00:00:00.018086 Performance: 658.312 ns/day 0.036 hours/ns 38.097 steps/s 2023-02-23 11:04:38,052 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 399000 79800 70.915 -30901 7772.3 -38673 -38673 11.915 5.8808 -0.96024 7.461e+05 2023-02-23 11:04:47,419 INFO [main.py:643]
{rank 0/140} MD step = 399500 step time: 00:00:00.018224 Performance: 658.489 ns/day 0.036 hours/ns 38.107 steps/s 2023-02-23 11:04:48,326 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 399500 79900 69.483 -30997 7615.4 -38612 -38612 11.929 5.8893 -0.95427 7.4705e+05 2023-02-23 11:04:57,606 INFO [main.py:643]
{rank 0/140} MD step = 400000 step time: 00:00:00.018302 Performance: 658.673 ns/day 0.036 hours/ns 38.118 steps/s 2023-02-23 11:04:58,452 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 400000 80000 70.701 -30884 7748.9 -38633 -38633 11.94 5.8949 -0.95033 7.4797e+05 2023-02-23 11:05:07,896 INFO [main.py:643]
{rank 0/140} MD step = 400500 step time: 00:00:00.018260 Performance: 658.850 ns/day 0.036 hours/ns 38.128 steps/s 2023-02-23 11:05:08,940 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 400500 80100 69.546 -31109 7622.4 -38731 -38731 11.954 5.9014 -0.94677 7.4891e+05 2023-02-23 11:05:18,054 INFO [main.py:643]
{rank 0/140} MD step = 401000 step time: 00:00:00.018181 Performance: 659.035 ns/day 0.036 hours/ns 38.139 steps/s 2023-02-23 11:05:18,622 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 401000 80200 69.039 -31178 7566.8 -38745 -38745 11.97 5.9004 -0.94178 7.4979e+05 2023-02-23 11:05:28,331 INFO [main.py:643]
{rank 0/140} MD step = 401500 step time: 00:00:00.018410 Performance: 659.213 ns/day 0.036 hours/ns 38.149 steps/s 2023-02-23 11:05:29,407 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 401500 80300 69.458 -30989 7612.7 -38602 -38602 11.981 5.9077 -0.93813 7.5079e+05 2023-02-23 11:05:38,565 INFO [main.py:643]
{rank 0/140} MD step = 402000 step time: 00:00:00.018325 Performance: 659.393 ns/day 0.036 hours/ns 38.159 steps/s 2023-02-23 11:05:39,579 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 402000 80400 70.436 -30963 7719.9 -38683 -38683 11.994 5.9117 -0.93984 7.5175e+05 2023-02-23 11:05:48,822 INFO [main.py:643]
{rank 0/140} MD step = 402500 step time: 00:00:00.018159 Performance: 659.570 ns/day 0.036 hours/ns 38.170 steps/s 2023-02-23 11:05:50,185 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 402500 80500 69.201 -31119 7584.5 -38703 -38703 12.006 5.9129 -0.93637 7.5267e+05 2023-02-23 11:05:59,403 INFO [main.py:643]
{rank 0/140} MD step = 403000 step time: 00:00:00.018179 Performance: 659.728 ns/day 0.036 hours/ns 38.179 steps/s 2023-02-23 11:06:03,680 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 403000 80600 69.627 -30985 7631.2 -38616 -38616 12.017 5.9219 -0.93622 7.536e+05 2023-02-23 11:06:13,018 INFO [main.py:643]
{rank 0/140} MD step = 403500 step time: 00:00:00.018300 Performance: 659.695 ns/day 0.036 hours/ns 38.177 steps/s 2023-02-23 11:06:17,196 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 403500 80700 70.276 -30865 7702.3 -38568 -38568 12.028 5.9235 -0.93799 7.5453e+05 2023-02-23 11:06:26,401 INFO [main.py:643]
{rank 0/140} MD step = 404000 step time: 00:00:00.018186 Performance: 659.678 ns/day 0.036 hours/ns 38.176 steps/s 2023-02-23 11:06:30,438 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 404000 80800 70.74 -30882 7753.2 -38635 -38635 12.041 5.9284 -0.93761 7.5546e+05 2023-02-23 11:06:39,600 INFO [main.py:643]
{rank 0/140} MD step = 404500 step time: 00:00:00.018105 Performance: 659.671 ns/day 0.036 hours/ns 38.175 steps/s 2023-02-23 11:06:47,451 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 404500 80900 70.646 -30934 7742.8 -38677 -38677 12.047 5.9365 -0.93812 7.5637e+05 2023-02-23 11:06:56,679 INFO [main.py:643]
{rank 0/140} MD step = 405000 step time: 00:00:00.018206 Performance: 659.424 ns/day 0.036 hours/ns 38.161 steps/s 2023-02-23 11:07:06,277 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 405000 81000 70.437 -31019 7720 -38739 -38739 12.056 5.9455 -0.94033 7.5727e+05 2023-02-23 11:07:15,436 INFO [main.py:643]
{rank 0/140} MD step = 405500 step time: 00:00:00.018273 Performance: 659.073 ns/day 0.036 hours/ns 38.141 steps/s 2023-02-23 11:07:19,486 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 405500 81100 69.346 -31112 7600.4 -38712 -38712 12.068 5.9531 -0.93856 7.5815e+05 2023-02-23 11:07:28,721 INFO [main.py:643]
{rank 0/140} MD step = 406000 step time: 00:00:00.018203 Performance: 659.062 ns/day 0.036 hours/ns 38.140 steps/s 2023-02-23 11:07:29,987 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 406000 81200 70.394 -31004 7715.3 -38719 -38719 12.079 5.9599 -0.93811 7.5912e+05 2023-02-23 11:07:39,173 INFO [main.py:643]
{rank 0/140} MD step = 406500 step time: 00:00:00.018133 Performance: 659.227 ns/day 0.036 hours/ns 38.150 steps/s 2023-02-23 11:07:39,781 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 406500 81300 69.933 -30920 7664.8 -38585 -38585 12.092 5.9641 -0.93813 7.601e+05 2023-02-23 11:07:52,025 INFO [main.py:643]
{rank 0/140} MD step = 407000 step time: 00:00:00.021046 Performance: 659.242 ns/day 0.036 hours/ns 38.151 steps/s 2023-02-23 11:07:55,889 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 407000 81400 69.468 -31107 7613.8 -38720 -38720 12.102 5.9701 -0.93571 7.6098e+05 2023-02-23 11:08:05,379 INFO [main.py:643]
{rank 0/140} MD step = 407500 step time: 00:00:00.018159 Performance: 659.227 ns/day 0.036 hours/ns 38.150 steps/s 2023-02-23 11:08:17,598 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 407500 81500 70.641 -30869 7742.3 -38611 -38611 12.116 5.9767 -0.9314 7.6191e+05 2023-02-23 11:08:26,781 INFO [main.py:643]
{rank 0/140} MD step = 408000 step time: 00:00:00.018298 Performance: 658.716 ns/day 0.036 hours/ns 38.120 steps/s 2023-02-23 11:08:28,325 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 408000 81600 70.981 -30897 7779.6 -38676 -38676 12.129 5.9833 -0.93015 7.628e+05 2023-02-23 11:08:37,765 INFO [main.py:643]
{rank 0/140} MD step = 408500 step time: 00:00:00.018200 Performance: 658.847 ns/day 0.036 hours/ns 38.128 steps/s 2023-02-23 11:08:47,086 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 408500 81700 69.991 -31032 7671.1 -38703 -38703 12.139 5.9911 -0.93115 7.6377e+05 2023-02-23 11:08:56,332 INFO [main.py:643]
{rank 0/140} MD step = 409000 step time: 00:00:00.018129 Performance: 658.512 ns/day 0.036 hours/ns 38.108 steps/s 2023-02-23 11:09:00,589 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 409000 81800 71.262 -30874 7810.4 -38685 -38685 12.147 5.9971 -0.93135 7.6462e+05 2023-02-23 11:09:09,731 INFO [main.py:643]
{rank 0/140} MD step = 409500 step time: 00:00:00.018078 Performance: 658.495 ns/day 0.036 hours/ns 38.107 steps/s 2023-02-23 11:09:17,239 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 409500 81900 70.117 -31034 7685 -38719 -38719 12.16 6.0011 -0.9326 7.6552e+05 2023-02-23 11:09:26,892 INFO [main.py:643]
{rank 0/140} MD step = 410000 step time: 00:00:00.018189 Performance: 658.248 ns/day 0.036 hours/ns 38.093 steps/s 2023-02-23 11:09:31,162 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 410000 82000 68.859 -31371 7547 -38918 -38918 12.171 6.0042 -0.93038 7.6646e+05 2023-02-23 11:09:40,383 INFO [main.py:643]
{rank 0/140} MD step = 410500 step time: 00:00:00.018284 Performance: 658.226 ns/day 0.036 hours/ns 38.092 steps/s 2023-02-23 11:09:55,635 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 410500 82100 69.89 -31034 7660 -38694 -38694 12.182 6.0092 -0.93135 7.6745e+05 2023-02-23 11:10:04,781 INFO [main.py:643]
{rank 0/140} MD step = 411000 step time: 00:00:00.018207 Performance: 657.539 ns/day 0.036 hours/ns 38.052 steps/s 2023-02-23 11:10:05,878 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 411000 82200 69.896 -31054 7660.6 -38715 -38715 12.194 6.0153 -0.9327 7.684e+05 2023-02-23 11:10:15,183 INFO [main.py:643]
{rank 0/140} MD step = 411500 step time: 00:00:00.018151 Performance: 657.705 ns/day 0.036 hours/ns 38.062 steps/s 2023-02-23 11:10:15,715 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 411500 82300 69.86 -31052 7656.8 -38709 -38709 12.206 6.017 -0.92564 7.6934e+05 2023-02-23 11:10:25,376 INFO [main.py:643]
{rank 0/140} MD step = 412000 step time: 00:00:00.018098 Performance: 657.884 ns/day 0.036 hours/ns 38.072 steps/s 2023-02-23 11:10:26,620 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 412000 82400 69.278 -30858 7593 -38451 -38451 12.215 6.023 -0.93028 7.7028e+05 2023-02-23 11:10:35,766 INFO [main.py:643]
{rank 0/140} MD step = 412500 step time: 00:00:00.018073 Performance: 658.051 ns/day 0.036 hours/ns 38.082 steps/s 2023-02-23 11:10:41,192 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 412500 82500 69.756 -31070 7645.3 -38715 -38715 12.231 6.0241 -0.92996 7.7117e+05 2023-02-23 11:10:50,342 INFO [main.py:643]
{rank 0/140} MD step = 413000 step time: 00:00:00.018220 Performance: 657.963 ns/day 0.036 hours/ns 38.077 steps/s 2023-02-23 11:10:53,957 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 413000 82600 70.225 -31031 7696.8 -38728 -38728 12.244 6.0312 -0.9313 7.7212e+05 2023-02-23 11:11:03,409 INFO [main.py:643]
{rank 0/140} MD step = 413500 step time: 00:00:00.018343 Performance: 657.967 ns/day 0.036 hours/ns 38.077 steps/s 2023-02-23 11:11:11,181 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 413500 82700 70.688 -30907 7747.5 -38655 -38655 12.258 6.0372 -0.9316 7.731e+05 2023-02-23 11:11:21,222 INFO [main.py:643]
{rank 0/140} MD step = 414000 step time: 00:00:00.018379 Performance: 657.684 ns/day 0.036 hours/ns 38.060 steps/s 2023-02-23 11:11:22,163 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 414000 82800 70.645 -30915 7742.8 -38658 -38658 12.274 6.044 -0.9304 7.7407e+05 2023-02-23 11:11:31,591 INFO [main.py:643]
{rank 0/140} MD step = 414500 step time: 00:00:00.034990 Performance: 657.851 ns/day 0.036 hours/ns 38.070 steps/s 2023-02-23 11:11:47,417 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 414500 82900 71.036 -30835 7785.7 -38621 -38621 12.287 6.0514 -0.93077 7.7499e+05 2023-02-23 11:11:57,039 INFO [main.py:643]
{rank 0/140} MD step = 415000 step time: 00:00:00.018124 Performance: 657.109 ns/day 0.037 hours/ns 38.027 steps/s 2023-02-23 11:12:04,562 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 415000 83000 69.903 -30905 7661.4 -38566 -38566 12.305 6.0537 -0.93284 7.7595e+05 2023-02-23 11:12:13,991 INFO [main.py:643]
{rank 0/140} MD step = 415500 step time: 00:00:00.018157 Performance: 656.880 ns/day 0.037 hours/ns 38.014 steps/s 2023-02-23 11:12:14,944 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 415500 83100 70.941 -30933 7775.3 -38708 -38708 12.316 6.0555 -0.93514 7.7684e+05 2023-02-23 11:12:24,188 INFO [main.py:643]
{rank 0/140} MD step = 416000 step time: 00:00:00.018219 Performance: 657.058 ns/day 0.037 hours/ns 38.024 steps/s 2023-02-23 11:12:24,942 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 416000 83200 69.527 -31069 7620.2 -38689 -38689 12.332 6.0636 -0.933 7.778e+05 2023-02-23 11:12:34,439 INFO [main.py:643]
{rank 0/140} MD step = 416500 step time: 00:00:00.018315 Performance: 657.232 ns/day 0.037 hours/ns 38.034 steps/s 2023-02-23 11:12:35,449 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 416500 83300 69.909 -30923 7662.1 -38585 -38585 12.345 6.0703 -0.93831 7.7864e+05 2023-02-23 11:12:44,635 INFO [main.py:643]
{rank 0/140} MD step = 417000 step time: 00:00:00.018266 Performance: 657.408 ns/day 0.037 hours/ns 38.044 steps/s 2023-02-23 11:12:56,906 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 417000 83400 69.987 -31032 7670.7 -38703 -38703 12.356 6.0749 -0.93456 7.7955e+05 2023-02-23 11:13:06,091 INFO [main.py:643]
{rank 0/140} MD step = 417500 step time: 00:00:00.018296 Performance: 656.911 ns/day 0.037 hours/ns 38.016 steps/s 2023-02-23 11:13:06,695 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 417500 83500 69.632 -31067 7631.7 -38698 -38698 12.371 6.083 -0.93296 7.8054e+05 2023-02-23 11:13:20,630 INFO [main.py:643]
{rank 0/140} MD step = 418000 step time: 00:00:00.018247 Performance: 656.828 ns/day 0.037 hours/ns 38.011 steps/s 2023-02-23 11:13:24,775 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 418000 83600 69.545 -30993 7622.3 -38615 -38615 12.382 6.089 -0.93594 7.8143e+05 2023-02-23 11:13:34,058 INFO [main.py:643]
{rank 0/140} MD step = 418500 step time: 00:00:00.018126 Performance: 656.812 ns/day 0.037 hours/ns 38.010 steps/s 2023-02-23 11:13:34,591 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 418500 83700 71.042 -30975 7786.3 -38762 -38762 12.393 6.0933 -0.93506 7.8229e+05 2023-02-23 11:13:44,246 INFO [main.py:643]
{rank 0/140} MD step = 419000 step time: 00:00:00.018256 Performance: 656.988 ns/day 0.037 hours/ns 38.020 steps/s 2023-02-23 11:13:48,111 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 419000 83800 71.057 -30979 7787.9 -38767 -38767 12.405 6.0961 -0.93422 7.8325e+05 2023-02-23 11:13:57,259 INFO [main.py:643]
{rank 0/140} MD step = 419500 step time: 00:00:00.018268 Performance: 656.997 ns/day 0.037 hours/ns 38.021 steps/s 2023-02-23 11:13:58,322 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 419500 83900 70.74 -30914 7753.2 -38667 -38667 12.42 6.0995 -0.92836 7.842e+05 2023-02-23 11:14:07,455 INFO [main.py:643]
{rank 0/140} MD step = 420000 step time: 00:00:00.018333 Performance: 657.172 ns/day 0.037 hours/ns 38.031 steps/s 2023-02-23 11:14:11,176 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 420000 84000 70.496 -30962 7726.4 -38688 -38688 12.434 6.1026 -0.93009 7.8511e+05 2023-02-23 11:14:20,560 INFO [main.py:643]
{rank 0/140} MD step = 420500 step time: 00:00:00.018089 Performance: 657.175 ns/day 0.037 hours/ns 38.031 steps/s 2023-02-23 11:14:32,788 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 420500 84100 69.789 -31004 7648.9 -38652 -38652 12.451 6.1058 -0.92546 7.8605e+05 2023-02-23 11:14:41,913 INFO [main.py:643]
{rank 0/140} MD step = 421000 step time: 00:00:00.018229 Performance: 656.688 ns/day 0.037 hours/ns 38.003 steps/s 2023-02-23 11:14:45,801 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 421000 84200 69.759 -31030 7645.7 -38676 -38676 12.464 6.1123 -0.93335 7.8695e+05 2023-02-23 11:14:54,931 INFO [main.py:643]
{rank 0/140} MD step = 421500 step time: 00:00:00.018143 Performance: 656.696 ns/day 0.037 hours/ns 38.003 steps/s 2023-02-23 11:14:59,023 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 421500 84300 69.896 -30978 7660.7 -38639 -38639 12.477 6.1169 -0.93442 7.879e+05 2023-02-23 11:15:08,311 INFO [main.py:643]
{rank 0/140} MD step = 422000 step time: 00:00:00.018269 Performance: 656.683 ns/day 0.037 hours/ns 38.002 steps/s 2023-02-23 11:15:11,254 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 422000 84400 70.643 -30902 7742.5 -38644 -38644 12.493 6.1202 -0.93904 7.8875e+05 2023-02-23 11:15:50,295 INFO [main.py:643]
{rank 0/140} MD step = 422500 step time: 00:00:00.018055 Performance: 654.985 ns/day 0.037 hours/ns 37.904 steps/s 2023-02-23 11:16:05,264 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 422500 84500 70.052 -31005 7677.8 -38682 -38682 12.51 6.123 -0.941 7.8972e+05 2023-02-23 11:16:14,530 INFO [main.py:643]
{rank 0/140} MD step = 423000 step time: 00:00:00.018216 Performance: 654.337 ns/day 0.037 hours/ns 37.867 steps/s 2023-02-23 11:16:16,253 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 423000 84600 70.474 -30961 7724 -38685 -38685 12.528 6.1247 -0.94345 7.9065e+05 2023-02-23 11:16:25,688 INFO [main.py:643]
{rank 0/140} MD step = 423500 step time: 00:00:00.018112 Performance: 654.457 ns/day 0.037 hours/ns 37.874 steps/s 2023-02-23 11:16:27,346 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 423500 84700 70.248 -31064 7699.2 -38763 -38763 12.542 6.1287 -0.94901 7.916e+05 2023-02-23 11:16:37,561 INFO [main.py:643]
{rank 0/140} MD step = 424000 step time: 00:00:00.018196 Performance: 654.535 ns/day 0.037 hours/ns 37.878 steps/s 2023-02-23 11:17:10,327 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 424000 84800 70.058 -30985 7678.4 -38664 -38664 12.552 6.1314 -0.95165 7.9249e+05 2023-02-23 11:17:21,170 INFO [main.py:643]
{rank 0/140} MD step = 424500 step time: 00:00:00.018274 Performance: 652.764 ns/day 0.037 hours/ns 37.776 steps/s 2023-02-23 11:17:32,493 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 424500 84900 70.393 -30968 7715.2 -38683 -38683 12.562 6.1361 -0.9546 7.9343e+05 2023-02-23 11:17:41,626 INFO [main.py:643]
{rank 0/140} MD step = 425000 step time: 00:00:00.018215 Performance: 652.345 ns/day 0.037 hours/ns 37.751 steps/s 2023-02-23 11:17:52,676 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 425000 85000 69.414 -31087 7607.9 -38695 -38695 12.578 6.1399 -0.95503 7.9433e+05 2023-02-23 11:18:01,840 INFO [main.py:643]
{rank 0/140} MD step = 425500 step time: 00:00:00.018075 Performance: 651.942 ns/day 0.037 hours/ns 37.728 steps/s 2023-02-23 11:18:09,720 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 425500 85100 70.178 -30901 7691.6 -38592 -38592 12.589 6.1418 -0.95695 7.9533e+05 2023-02-23 11:18:19,519 INFO [main.py:643]
{rank 0/140} MD step = 426000 step time: 00:00:00.018087 Performance: 651.686 ns/day 0.037 hours/ns 37.713 steps/s 2023-02-23 11:18:26,132 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 426000 85200 71.149 -30912 7798 -38710 -38710 12.601 6.1469 -0.96051 7.9631e+05 2023-02-23 11:18:53,555 INFO [main.py:643]
{rank 0/140} MD step = 426500 step time: 00:00:00.018067 Performance: 650.491 ns/day 0.037 hours/ns 37.644 steps/s 2023-02-23 11:18:57,223 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 426500 85300 71.074 -30839 7789.8 -38629 -38629 12.612 6.1527 -0.96305 7.9725e+05 2023-02-23 11:19:06,903 INFO [main.py:643]
{rank 0/140} MD step = 427000 step time: 00:00:00.018170 Performance: 650.487 ns/day 0.037 hours/ns 37.644 steps/s 2023-02-23 11:19:10,286 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 427000 85400 69.748 -30929 7644.5 -38573 -38573 12.63 6.1617 -0.96305 7.9819e+05 2023-02-23 11:19:19,437 INFO [main.py:643]
{rank 0/140} MD step = 427500 step time: 00:00:00.018213 Performance: 650.530 ns/day 0.037 hours/ns 37.646 steps/s 2023-02-23 11:19:20,109 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 427500 85500 69.912 -30991 7662.4 -38653 -38653 12.641 6.1686 -0.96407 7.9911e+05 2023-02-23 11:19:29,803 INFO [main.py:643]
{rank 0/140} MD step = 428000 step time: 00:00:00.018153 Performance: 650.697 ns/day 0.037 hours/ns 37.656 steps/s 2023-02-23 11:19:31,048 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 428000 85600 70.822 -30968 7762.1 -38730 -38730 12.652 6.1705 -0.96809 8e+05 2023-02-23 11:19:40,195 INFO [main.py:643]
{rank 0/140} MD step = 428500 step time: 00:00:00.018153 Performance: 650.862 ns/day 0.037 hours/ns 37.666 steps/s 2023-02-23 11:19:44,732 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 428500 85700 70.611 -30933 7739 -38672 -38672 12.662 6.1773 -0.96987 8.0095e+05 2023-02-23 11:19:53,929 INFO [main.py:643]
{rank 0/140} MD step = 429000 step time: 00:00:00.018198 Performance: 650.836 ns/day 0.037 hours/ns 37.664 steps/s 2023-02-23 11:19:57,879 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 429000 85800 70.322 -31024 7707.4 -38732 -38732 12.676 6.1796 -0.96855 8.0184e+05 2023-02-23 11:20:07,020 INFO [main.py:643]
{rank 0/140} MD step = 429500 step time: 00:00:00.018182 Performance: 650.846 ns/day 0.037 hours/ns 37.665 steps/s 2023-02-23 11:20:08,074 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 429500 85900 70.157 -30895 7689.3 -38584 -38584 12.686 6.1826 -0.97227 8.0273e+05 2023-02-23 11:20:17,193 INFO [main.py:643]
{rank 0/140} MD step = 430000 step time: 00:00:00.018322 Performance: 651.023 ns/day 0.037 hours/ns 37.675 steps/s 2023-02-23 11:20:21,294 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 430000 86000 70.188 -30873 7692.6 -38566 -38566 12.698 6.1896 -0.97386 8.0365e+05 2023-02-23 11:20:30,436 INFO [main.py:643]
{rank 0/140} MD step = 430500 step time: 00:00:00.018143 Performance: 651.025 ns/day 0.037 hours/ns 37.675 steps/s 2023-02-23 11:20:31,465 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 430500 86100 70.285 -31119 7703.3 -38822 -38822 12.712 6.1981 -0.9778 8.0448e+05 2023-02-23 11:20:40,639 INFO [main.py:643]
{rank 0/140} MD step = 431000 step time: 00:00:00.018112 Performance: 651.200 ns/day 0.037 hours/ns 37.685 steps/s 2023-02-23 11:20:41,192 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 431000 86200 69.929 -30969 7664.3 -38634 -38634 12.73 6.2042 -0.98267 8.0536e+05 2023-02-23 11:20:50,858 INFO [main.py:643]
{rank 0/140} MD step = 431500 step time: 00:00:00.028909 Performance: 651.373 ns/day 0.037 hours/ns 37.695 steps/s 2023-02-23 11:20:55,539 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 431500 86300 70.411 -31008 7717.2 -38725 -38725 12.745 6.2125 -0.98164 8.0629e+05 2023-02-23 11:21:04,727 INFO [main.py:643]
{rank 0/140} MD step = 432000 step time: 00:00:00.018326 Performance: 651.339 ns/day 0.037 hours/ns 37.693 steps/s 2023-02-23 11:21:05,749 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 432000 86400 70.308 -31093 7705.9 -38798 -38798 12.756 6.2209 -0.98021 8.0714e+05 2023-02-23 11:21:15,271 INFO [main.py:643]
{rank 0/140} MD step = 432500 step time: 00:00:00.018315 Performance: 651.493 ns/day 0.037 hours/ns 37.702 steps/s 2023-02-23 11:21:16,327 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 432500 86500 70.204 -30982 7694.5 -38676 -38676 12.77 6.2306 -0.97863 8.0806e+05 2023-02-23 11:21:26,068 INFO [main.py:643]
{rank 0/140} MD step = 433000 step time: 00:00:00.018258 Performance: 651.633 ns/day 0.037 hours/ns 37.710 steps/s 2023-02-23 11:21:29,683 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 433000 86600 70.163 -31069 7690 -38759 -38759 12.781 6.2361 -0.9768 8.0898e+05 2023-02-23 11:21:39,343 INFO [main.py:643]
{rank 0/140} MD step = 433500 step time: 00:00:00.020081 Performance: 651.632 ns/day 0.037 hours/ns 37.710 steps/s 2023-02-23 11:21:40,008 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 433500 86700 70.326 -30911 7707.8 -38619 -38619 12.79 6.2406 -0.97482 8.0991e+05 2023-02-23 11:21:50,952 INFO [main.py:643]
{rank 0/140} MD step = 434000 step time: 00:00:00.018239 Performance: 651.726 ns/day 0.037 hours/ns 37.716 steps/s 2023-02-23 11:21:52,102 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 434000 86800 71.011 -30983 7782.9 -38765 -38765 12.8 6.2439 -0.97404 8.1079e+05 2023-02-23 11:22:01,248 INFO [main.py:643]
{rank 0/140} MD step = 434500 step time: 00:00:00.018305 Performance: 651.893 ns/day 0.037 hours/ns 37.725 steps/s 2023-02-23 11:22:02,321 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 434500 86900 69.4 -31093 7606.4 -38699 -38699 12.807 6.2488 -0.97193 8.1176e+05 2023-02-23 11:22:11,457 INFO [main.py:643]
{rank 0/140} MD step = 435000 step time: 00:00:00.018131 Performance: 652.065 ns/day 0.037 hours/ns 37.735 steps/s 2023-02-23 11:22:12,344 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 435000 87000 70.82 -30853 7761.9 -38615 -38615 12.807 6.2546 -0.96936 8.1273e+05 2023-02-23 11:22:21,805 INFO [main.py:643]
{rank 0/140} MD step = 435500 step time: 00:00:00.018348 Performance: 652.229 ns/day 0.037 hours/ns 37.745 steps/s 2023-02-23 11:22:22,311 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 435500 87100 70.25 -30964 7699.5 -38664 -38664 12.815 6.2617 -0.9715 8.137e+05 2023-02-23 11:22:31,965 INFO [main.py:643]
{rank 0/140} MD step = 436000 step time: 00:00:00.018245 Performance: 652.404 ns/day 0.037 hours/ns 37.755 steps/s 2023-02-23 11:22:33,060 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 436000 87200 70.193 -30991 7693.2 -38684 -38684 12.821 6.2681 -0.96867 8.1462e+05 2023-02-23 11:22:42,247 INFO [main.py:643]
{rank 0/140} MD step = 436500 step time: 00:00:00.018191 Performance: 652.571 ns/day 0.037 hours/ns 37.765 steps/s 2023-02-23 11:22:46,843 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 436500 87300 69.77 -30921 7646.8 -38568 -38568 12.829 6.273 -0.9664 8.1554e+05 2023-02-23 11:22:56,348 INFO [main.py:643]
{rank 0/140} MD step = 437000 step time: 00:00:00.018130 Performance: 652.522 ns/day 0.037 hours/ns 37.762 steps/s 2023-02-23 11:22:59,477 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 437000 87400 69.619 -31021 7630.3 -38652 -38652 12.838 6.2786 -0.96855 8.1649e+05 2023-02-23 11:23:13,039 INFO [main.py:643]
{rank 0/140} MD step = 437500 step time: 00:00:00.018147 Performance: 652.328 ns/day 0.037 hours/ns 37.750 steps/s 2023-02-23 11:23:14,279 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 437500 87500 70.044 -31103 7676.9 -38780 -38780 12.844 6.2889 -0.96685 8.1748e+05 2023-02-23 11:23:23,448 INFO [main.py:643]
{rank 0/140} MD step = 438000 step time: 00:00:00.018212 Performance: 652.488 ns/day 0.037 hours/ns 37.760 steps/s 2023-02-23 11:23:28,725 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 438000 87600 69.694 -31009 7638.5 -38647 -38647 12.853 6.2968 -0.96863 8.1842e+05 2023-02-23 11:23:38,088 INFO [main.py:643]
{rank 0/140} MD step = 438500 step time: 00:00:00.018264 Performance: 652.409 ns/day 0.037 hours/ns 37.755 steps/s 2023-02-23 11:23:38,972 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 438500 87700 70.486 -31001 7725.4 -38726 -38726 12.859 6.3108 -0.96995 8.1928e+05 2023-02-23 11:23:48,393 INFO [main.py:643]
{rank 0/140} MD step = 439000 step time: 00:00:00.018077 Performance: 652.574 ns/day 0.037 hours/ns 37.765 steps/s 2023-02-23 11:23:49,534 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 439000 87800 68.95 -31167 7557.1 -38724 -38724 12.87 6.3165 -0.96876 8.2025e+05 2023-02-23 11:23:58,767 INFO [main.py:643]
{rank 0/140} MD step = 439500 step time: 00:00:00.018255 Performance: 652.735 ns/day 0.037 hours/ns 37.774 steps/s 2023-02-23 11:24:02,008 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 439500 87900 68.505 -31228 7508.3 -38736 -38736 12.878 6.3217 -0.96402 8.2119e+05 2023-02-23 11:24:11,650 INFO [main.py:643]
{rank 0/140} MD step = 440000 step time: 00:00:00.018300 Performance: 652.754 ns/day 0.037 hours/ns 37.775 steps/s 2023-02-23 11:24:13,001 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 440000 88000 69.728 -31136 7642.3 -38778 -38778 12.883 6.328 -0.96415 8.2215e+05 2023-02-23 11:24:22,166 INFO [main.py:643]
{rank 0/140} MD step = 440500 step time: 00:00:00.019741 Performance: 652.907 ns/day 0.037 hours/ns 37.784 steps/s 2023-02-23 11:24:22,773 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 440500 88100 70.314 -30956 7706.5 -38662 -38662 12.885 6.3365 -0.96248 8.2308e+05 2023-02-23 11:24:32,446 INFO [main.py:643]
{rank 0/140} MD step = 441000 step time: 00:00:00.018343 Performance: 653.072 ns/day 0.037 hours/ns 37.794 steps/s 2023-02-23 11:24:33,315 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 441000 88200 69.963 -31233 7668 -38901 -38901 12.888 6.3424 -0.96504 8.24e+05 2023-02-23 11:24:42,757 INFO [main.py:643]
{rank 0/140} MD step = 441500 step time: 00:00:00.018251 Performance: 653.235 ns/day 0.037 hours/ns 37.803 steps/s 2023-02-23 11:24:43,954 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 441500 88300 69.524 -31048 7620 -38668 -38668 12.89 6.3482 -0.96562 8.2493e+05 2023-02-23 11:24:53,172 INFO [main.py:643]
{rank 0/140} MD step = 442000 step time: 00:00:00.018244 Performance: 653.392 ns/day 0.037 hours/ns 37.812 steps/s 2023-02-23 11:25:02,530 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 442000 88400 69.415 -31009 7608 -38617 -38617 12.889 6.3522 -0.96702 8.2591e+05 2023-02-23 11:25:11,805 INFO [main.py:643]
{rank 0/140} MD step = 442500 step time: 00:00:00.018220 Performance: 653.090 ns/day 0.037 hours/ns 37.795 steps/s 2023-02-23 11:25:12,407 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 442500 88500 69.896 -31039 7660.7 -38700 -38700 12.892 6.3537 -0.96585 8.2688e+05 2023-02-23 11:25:22,167 INFO [main.py:643]
{rank 0/140} MD step = 443000 step time: 00:00:00.019663 Performance: 653.250 ns/day 0.037 hours/ns 37.804 steps/s 2023-02-23 11:25:26,660 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 443000 88600 69.917 -30972 7663 -38635 -38635 12.896 6.3599 -0.96423 8.2785e+05 2023-02-23 11:25:35,815 INFO [main.py:643]
{rank 0/140} MD step = 443500 step time: 00:00:00.018203 Performance: 653.227 ns/day 0.037 hours/ns 37.802 steps/s 2023-02-23 11:25:36,853 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 443500 88700 69.882 -31090 7659.2 -38750 -38750 12.903 6.3654 -0.96277 8.2872e+05 2023-02-23 11:25:46,185 INFO [main.py:643]
{rank 0/140} MD step = 444000 step time: 00:00:00.018105 Performance: 653.386 ns/day 0.037 hours/ns 37.812 steps/s 2023-02-23 11:25:54,648 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 444000 88800 69.072 -31053 7570.4 -38624 -38624 12.913 6.3718 -0.96426 8.2967e+05 2023-02-23 11:26:04,074 INFO [main.py:643]
{rank 0/140} MD step = 444500 step time: 00:00:00.018281 Performance: 653.126 ns/day 0.037 hours/ns 37.797 steps/s 2023-02-23 11:26:05,083 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 444500 88900 69.932 -31071 7664.6 -38735 -38735 12.914 6.379 -0.96467 8.3059e+05 2023-02-23 11:26:15,200 INFO [main.py:643]
{rank 0/140} MD step = 445000 step time: 00:00:00.018212 Performance: 653.243 ns/day 0.037 hours/ns 37.803 steps/s 2023-02-23 11:26:15,964 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 445000 89000 70.462 -30965 7722.7 -38688 -38688 12.914 6.3855 -0.95975 8.3149e+05 2023-02-23 11:26:25,455 INFO [main.py:643]
{rank 0/140} MD step = 445500 step time: 00:00:00.018301 Performance: 653.408 ns/day 0.037 hours/ns 37.813 steps/s 2023-02-23 11:26:30,319 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 445500 89100 70.222 -30974 7696.4 -38671 -38671 12.92 6.3886 -0.95931 8.3245e+05 2023-02-23 11:26:39,941 INFO [main.py:643]
{rank 0/140} MD step = 446000 step time: 00:00:00.018175 Performance: 653.338 ns/day 0.037 hours/ns 37.809 steps/s 2023-02-23 11:26:40,563 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 446000 89200 68.954 -31166 7557.4 -38724 -38724 12.926 6.3973 -0.95692 8.3332e+05 2023-02-23 11:26:54,352 INFO [main.py:643]
{rank 0/140} MD step = 446500 step time: 00:00:00.018267 Performance: 653.272 ns/day 0.037 hours/ns 37.805 steps/s 2023-02-23 11:26:55,504 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 446500 89300 70.226 -30920 7696.8 -38616 -38616 12.932 6.4092 -0.95654 8.3424e+05 2023-02-23 11:27:04,716 INFO [main.py:643]
{rank 0/140} MD step = 447000 step time: 00:00:00.018323 Performance: 653.430 ns/day 0.037 hours/ns 37.814 steps/s 2023-02-23 11:27:05,610 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 447000 89400 71.335 -30981 7818.4 -38800 -38800 12.933 6.4165 -0.95423 8.3519e+05 2023-02-23 11:27:14,923 INFO [main.py:643]
{rank 0/140} MD step = 447500 step time: 00:00:00.018176 Performance: 653.597 ns/day 0.037 hours/ns 37.824 steps/s 2023-02-23 11:27:16,117 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 447500 89500 70.956 -30945 7776.9 -38722 -38722 12.939 6.4274 -0.95718 8.3619e+05 2023-02-23 11:27:25,246 INFO [main.py:643]
{rank 0/140} MD step = 448000 step time: 00:00:00.018367 Performance: 653.757 ns/day 0.037 hours/ns 37.833 steps/s 2023-02-23 11:27:26,186 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 448000 89600 69.661 -31000 7634.9 -38635 -38635 12.941 6.432 -0.95527 8.3713e+05 2023-02-23 11:27:35,432 INFO [main.py:643]
{rank 0/140} MD step = 448500 step time: 00:00:00.018146 Performance: 653.924 ns/day 0.037 hours/ns 37.843 steps/s 2023-02-23 11:27:36,246 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 448500 89700 70.933 -30900 7774.3 -38674 -38674 12.949 6.4402 -0.95254 8.3808e+05 2023-02-23 11:27:45,600 INFO [main.py:643]
{rank 0/140} MD step = 449000 step time: 00:00:00.018268 Performance: 654.092 ns/day 0.037 hours/ns 37.853 steps/s 2023-02-23 11:27:46,734 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 449000 89800 69.72 -31111 7641.4 -38752 -38752 12.952 6.4473 -0.94923 8.39e+05 2023-02-23 11:27:55,880 INFO [main.py:643]
{rank 0/140} MD step = 449500 step time: 00:00:00.018167 Performance: 654.253 ns/day 0.037 hours/ns 37.862 steps/s 2023-02-23 11:27:56,580 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 449500 89900 69.567 -30974 7624.7 -38598 -38598 12.961 6.4536 -0.94959 8.3992e+05 2023-02-23 11:28:06,193 INFO [main.py:643]
{rank 0/140} MD step = 450000 step time: 00:00:00.019414 Performance: 654.412 ns/day 0.037 hours/ns 37.871 steps/s 2023-02-23 11:28:07,308 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 450000 90000 70.77 -30834 7756.5 -38591 -38591 12.961 6.461 -0.95177 8.4087e+05 2023-02-23 11:28:16,595 INFO [main.py:643]
{rank 0/140} MD step = 450500 step time: 00:00:00.018097 Performance: 654.567 ns/day 0.037 hours/ns 37.880 steps/s 2023-02-23 11:28:22,061 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 450500 90100 68.656 -31144 7524.7 -38669 -38669 12.964 6.4678 -0.95436 8.4181e+05 2023-02-23 11:28:31,197 INFO [main.py:643]
{rank 0/140} MD step = 451000 step time: 00:00:00.018075 Performance: 654.489 ns/day 0.037 hours/ns 37.876 steps/s 2023-02-23 11:28:32,417 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 451000 90200 69.981 -30929 7670.1 -38600 -38600 12.969 6.4734 -0.96122 8.4273e+05 2023-02-23 11:28:41,834 INFO [main.py:643]
{rank 0/140} MD step = 451500 step time: 00:00:00.018253 Performance: 654.630 ns/day 0.037 hours/ns 37.884 steps/s 2023-02-23 11:28:43,374 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 451500 90300 69.737 -31021 7643.2 -38664 -38664 12.976 6.4768 -0.96347 8.4365e+05 2023-02-23 11:28:52,580 INFO [main.py:643]
{rank 0/140} MD step = 452000 step time: 00:00:00.018207 Performance: 654.765 ns/day 0.037 hours/ns 37.891 steps/s 2023-02-23 11:28:56,344 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 452000 90400 70.064 -31063 7679.1 -38742 -38742 12.985 6.4825 -0.96775 8.4453e+05 2023-02-23 11:29:05,519 INFO [main.py:643]
{rank 0/140} MD step = 452500 step time: 00:00:00.019084 Performance: 654.779 ns/day 0.037 hours/ns 37.892 steps/s 2023-02-23 11:29:06,498 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 452500 90500 70.935 -30978 7774.6 -38753 -38753 12.985 6.4875 -0.9688 8.4547e+05 2023-02-23 11:29:15,946 INFO [main.py:643]
{rank 0/140} MD step = 453000 step time: 00:00:00.018221 Performance: 654.931 ns/day 0.037 hours/ns 37.901 steps/s 2023-02-23 11:29:17,047 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 453000 90600 69.377 -30998 7603.8 -38601 -38601 12.985 6.4973 -0.96677 8.4643e+05 2023-02-23 11:29:26,392 INFO [main.py:643]
{rank 0/140} MD step = 453500 step time: 00:00:00.018354 Performance: 655.081 ns/day 0.037 hours/ns 37.910 steps/s 2023-02-23 11:29:27,640 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 453500 90700 69.878 -31116 7658.7 -38774 -38774 12.988 6.5008 -0.96744 8.4732e+05 2023-02-23 11:29:36,835 INFO [main.py:643]
{rank 0/140} MD step = 454000 step time: 00:00:00.018151 Performance: 655.231 ns/day 0.037 hours/ns 37.918 steps/s 2023-02-23 11:29:37,747 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 454000 90800 69.688 -30969 7637.9 -38606 -38606 12.989 6.5118 -0.9691 8.4821e+05 2023-02-23 11:29:47,199 INFO [main.py:643]
{rank 0/140} MD step = 454500 step time: 00:00:00.018283 Performance: 655.385 ns/day 0.037 hours/ns 37.927 steps/s 2023-02-23 11:29:52,405 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 454500 90900 69.648 -30984 7633.5 -38617 -38617 12.992 6.5173 -0.97099 8.4916e+05 2023-02-23 11:30:01,546 INFO [main.py:643]
{rank 0/140} MD step = 455000 step time: 00:00:00.018332 Performance: 655.322 ns/day 0.037 hours/ns 37.924 steps/s 2023-02-23 11:30:02,131 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 455000 91000 69.867 -30925 7657.5 -38582 -38582 12.993 6.5194 -0.96954 8.5015e+05 2023-02-23 11:30:11,766 INFO [main.py:643]
{rank 0/140} MD step = 455500 step time: 00:00:00.018257 Performance: 655.484 ns/day 0.037 hours/ns 37.933 steps/s 2023-02-23 11:30:12,906 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 455500 91100 69.899 -30972 7661 -38633 -38633 13.003 6.5224 -0.96939 8.5112e+05 2023-02-23 11:30:22,353 INFO [main.py:643]
{rank 0/140} MD step = 456000 step time: 00:00:00.018152 Performance: 655.625 ns/day 0.037 hours/ns 37.941 steps/s 2023-02-23 11:30:23,354 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 456000 91200 69.339 -31096 7599.6 -38696 -38696 13.008 6.5288 -0.97334 8.5203e+05 2023-02-23 11:30:32,826 INFO [main.py:643]
{rank 0/140} MD step = 456500 step time: 00:00:00.018160 Performance: 655.773 ns/day 0.037 hours/ns 37.950 steps/s 2023-02-23 11:30:33,991 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 456500 91300 69.781 -31105 7648.1 -38753 -38753 13.018 6.5368 -0.97277 8.5298e+05 2023-02-23 11:30:43,128 INFO [main.py:643]
{rank 0/140} MD step = 457000 step time: 00:00:00.018192 Performance: 655.929 ns/day 0.037 hours/ns 37.959 steps/s 2023-02-23 11:30:44,103 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 457000 91400 70.375 -31013 7713.2 -38727 -38727 13.03 6.5382 -0.97426 8.5394e+05 2023-02-23 11:30:53,472 INFO [main.py:643]
{rank 0/140} MD step = 457500 step time: 00:00:00.018109 Performance: 656.083 ns/day 0.037 hours/ns 37.968 steps/s 2023-02-23 11:30:54,526 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 457500 91500 70.058 -30980 7678.4 -38658 -38658 13.04 6.5427 -0.97156 8.5489e+05 2023-02-23 11:31:03,840 INFO [main.py:643]
{rank 0/140} MD step = 458000 step time: 00:00:00.018194 Performance: 656.235 ns/day 0.037 hours/ns 37.977 steps/s 2023-02-23 11:31:07,325 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 458000 91600 70.42 -30934 7718.1 -38652 -38652 13.051 6.5512 -0.97064 8.5582e+05 2023-02-23 11:31:16,603 INFO [main.py:643]
{rank 0/140} MD step = 458500 step time: 00:00:00.018221 Performance: 656.257 ns/day 0.037 hours/ns 37.978 steps/s 2023-02-23 11:31:17,717 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 458500 91700 69.576 -31114 7625.7 -38740 -38740 13.058 6.5591 -0.96769 8.5668e+05 2023-02-23 11:31:27,081 INFO [main.py:643]
{rank 0/140} MD step = 459000 step time: 00:00:00.018233 Performance: 656.403 ns/day 0.037 hours/ns 37.986 steps/s 2023-02-23 11:31:30,926 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 459000 91800 71.014 -31014 7783.2 -38797 -38797 13.067 6.5646 -0.96957 8.5763e+05 2023-02-23 11:31:44,919 INFO [main.py:643]
{rank 0/140} MD step = 459500 step time: 00:00:00.018229 Performance: 656.150 ns/day 0.037 hours/ns 37.972 steps/s 2023-02-23 11:31:46,136 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 459500 91900 69.994 -30982 7671.4 -38653 -38653 13.08 6.5688 -0.96426 8.5862e+05 2023-02-23 11:31:55,391 INFO [main.py:643]
{rank 0/140} MD step = 460000 step time: 00:00:00.018224 Performance: 656.296 ns/day 0.037 hours/ns 37.980 steps/s 2023-02-23 11:32:03,190 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 460000 92000 70.192 -31113 7693.2 -38806 -38806 13.087 6.5696 -0.96484 8.5954e+05 2023-02-23 11:32:12,372 INFO [main.py:643]
{rank 0/140} MD step = 460500 step time: 00:00:00.018220 Performance: 656.089 ns/day 0.037 hours/ns 37.968 steps/s 2023-02-23 11:32:13,491 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 460500 92100 70.28 -31005 7702.8 -38707 -38707 13.099 6.5786 -0.96888 8.6051e+05 2023-02-23 11:32:22,654 INFO [main.py:643]
{rank 0/140} MD step = 461000 step time: 00:00:00.018126 Performance: 656.245 ns/day 0.037 hours/ns 37.977 steps/s 2023-02-23 11:32:23,853 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 461000 92200 70.048 -31027 7677.4 -38705 -38705 13.106 6.5854 -0.96661 8.6144e+05 2023-02-23 11:32:33,021 INFO [main.py:643]
{rank 0/140} MD step = 461500 step time: 00:00:00.018069 Performance: 656.396 ns/day 0.037 hours/ns 37.986 steps/s 2023-02-23 11:32:42,379 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 461500 92300 69.827 -31160 7653.1 -38813 -38813 13.114 6.5898 -0.96877 8.6236e+05 2023-02-23 11:32:51,595 INFO [main.py:643]
{rank 0/140} MD step = 462000 step time: 00:00:00.018260 Performance: 656.105 ns/day 0.037 hours/ns 37.969 steps/s 2023-02-23 11:33:07,553 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 462000 92400 70.648 -30901 7743.1 -38644 -38644 13.127 6.5981 -0.97313 8.6326e+05 2023-02-23 11:33:16,688 INFO [main.py:643]
{rank 0/140} MD step = 462500 step time: 00:00:00.018122 Performance: 655.463 ns/day 0.037 hours/ns 37.932 steps/s 2023-02-23 11:33:24,847 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 462500 92500 69.905 -31056 7661.7 -38717 -38717 13.135 6.6038 -0.97505 8.6415e+05 2023-02-23 11:33:34,045 INFO [main.py:643]
{rank 0/140} MD step = 463000 step time: 00:00:00.018191 Performance: 655.239 ns/day 0.037 hours/ns 37.919 steps/s 2023-02-23 11:33:34,663 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 463000 92600 71.003 -30842 7782 -38624 -38624 13.137 6.6078 -0.97525 8.651e+05 2023-02-23 11:33:44,284 INFO [main.py:643]
{rank 0/140} MD step = 463500 step time: 00:00:00.018259 Performance: 655.397 ns/day 0.037 hours/ns 37.928 steps/s 2023-02-23 11:33:48,749 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 463500 92700 69.626 -31024 7631.1 -38656 -38656 13.138 6.6117 -0.98025 8.6595e+05 2023-02-23 11:33:58,071 INFO [main.py:643]
{rank 0/140} MD step = 464000 step time: 00:00:00.018115 Performance: 655.364 ns/day 0.037 hours/ns 37.926 steps/s 2023-02-23 11:33:59,203 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 464000 92800 70.405 -30947 7716.4 -38663 -38663 13.141 6.6189 -0.98286 8.6688e+05 2023-02-23 11:34:08,336 INFO [main.py:643]
{rank 0/140} MD step = 464500 step time: 00:00:00.018177 Performance: 655.521 ns/day 0.037 hours/ns 37.935 steps/s 2023-02-23 11:34:10,084 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 464500 92900 69.44 -31033 7610.7 -38643 -38643 13.149 6.6246 -0.9807 8.6782e+05 2023-02-23 11:34:19,202 INFO [main.py:643]
{rank 0/140} MD step = 465000 step time: 00:00:00.018175 Performance: 655.644 ns/day 0.037 hours/ns 37.942 steps/s 2023-02-23 11:34:22,689 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 465000 93000 69.587 -31065 7626.8 -38691 -38691 13.148 6.6291 -0.98404 8.6881e+05 2023-02-23 11:34:32,335 INFO [main.py:643]
{rank 0/140} MD step = 465500 step time: 00:00:00.018379 Performance: 655.647 ns/day 0.037 hours/ns 37.943 steps/s 2023-02-23 11:34:33,603 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 465500 93100 70.066 -30985 7679.3 -38664 -38664 13.153 6.6349 -0.98943 8.6977e+05 2023-02-23 11:34:42,778 INFO [main.py:643]
{rank 0/140} MD step = 466000 step time: 00:00:00.018146 Performance: 655.793 ns/day 0.037 hours/ns 37.951 steps/s 2023-02-23 11:34:46,363 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 466000 93200 70.488 -31108 7725.5 -38833 -38833 13.16 6.6387 -0.9928 8.7073e+05 2023-02-23 11:34:55,489 INFO [main.py:643]
{rank 0/140} MD step = 466500 step time: 00:00:00.018214 Performance: 655.818 ns/day 0.037 hours/ns 37.952 steps/s 2023-02-23 11:34:56,225 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 466500 93300 69.811 -30981 7651.4 -38632 -38632 13.166 6.643 -0.99291 8.7169e+05 2023-02-23 11:35:05,845 INFO [main.py:643]
{rank 0/140} MD step = 467000 step time: 00:00:00.018193 Performance: 655.968 ns/day 0.037 hours/ns 37.961 steps/s 2023-02-23 11:35:06,901 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 467000 93400 69.456 -30949 7612.4 -38562 -38562 13.175 6.6462 -0.9967 8.7261e+05 2023-02-23 11:35:16,140 INFO [main.py:643]
{rank 0/140} MD step = 467500 step time: 00:00:00.018191 Performance: 656.121 ns/day 0.037 hours/ns 37.970 steps/s 2023-02-23 11:35:17,195 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 467500 93500 68.483 -31071 7505.9 -38577 -38577 13.18 6.6582 -1.0012 8.7354e+05 2023-02-23 11:35:26,483 INFO [main.py:643]
{rank 0/140} MD step = 468000 step time: 00:00:00.018156 Performance: 656.271 ns/day 0.037 hours/ns 37.979 steps/s 2023-02-23 11:35:27,159 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 468000 93600 70.378 -30983 7713.5 -38696 -38696 13.188 6.6613 -1.0003 8.7445e+05 2023-02-23 11:35:40,570 INFO [main.py:643]
{rank 0/140} MD step = 468500 step time: 00:00:00.018210 Performance: 656.222 ns/day 0.037 hours/ns 37.976 steps/s 2023-02-23 11:35:49,028 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 468500 93700 69.71 -30977 7640.3 -38617 -38617 13.194 6.6641 -1.0043 8.7545e+05 2023-02-23 11:35:58,174 INFO [main.py:643]
{rank 0/140} MD step = 469000 step time: 00:00:00.018206 Performance: 655.987 ns/day 0.037 hours/ns 37.962 steps/s 2023-02-23 11:35:59,108 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 469000 93800 68.628 -31344 7521.7 -38866 -38866 13.197 6.6685 -1.0054 8.7642e+05 2023-02-23 11:36:12,458 INFO [main.py:643]
{rank 0/140} MD step = 469500 step time: 00:00:00.018223 Performance: 655.928 ns/day 0.037 hours/ns 37.959 steps/s 2023-02-23 11:36:13,367 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 469500 93900 69.853 -30949 7656 -38605 -38605 13.207 6.671 -1.0082 8.7737e+05 2023-02-23 11:36:23,955 INFO [main.py:643]
{rank 0/140} MD step = 470000 step time: 00:00:00.018195 Performance: 656.016 ns/day 0.037 hours/ns 37.964 steps/s 2023-02-23 11:36:25,040 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 470000 94000 70.221 -30968 7696.3 -38664 -38664 13.218 6.6785 -1.0111 8.7832e+05 2023-02-23 11:36:34,297 INFO [main.py:643]
{rank 0/140} MD step = 470500 step time: 00:00:00.019699 Performance: 656.166 ns/day 0.037 hours/ns 37.973 steps/s 2023-02-23 11:36:42,416 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 470500 94100 70.015 -31062 7673.8 -38736 -38736 13.232 6.6854 -1.0175 8.7928e+05 2023-02-23 11:36:51,519 INFO [main.py:643]
{rank 0/140} MD step = 471000 step time: 00:00:00.018256 Performance: 655.952 ns/day 0.037 hours/ns 37.960 steps/s 2023-02-23 11:36:52,151 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 471000 94200 70.077 -31075 7680.5 -38756 -38756 13.237 6.6927 -1.0212 8.802e+05 2023-02-23 11:37:01,740 INFO [main.py:643]
{rank 0/140} MD step = 471500 step time: 00:00:00.018304 Performance: 656.108 ns/day 0.037 hours/ns 37.969 steps/s 2023-02-23 11:37:06,879 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 471500 94300 68.748 -31182 7534.8 -38717 -38717 13.247 6.6997 -1.0278 8.8119e+05 2023-02-23 11:37:16,009 INFO [main.py:643]
{rank 0/140} MD step = 472000 step time: 00:00:00.018144 Performance: 656.050 ns/day 0.037 hours/ns 37.966 steps/s 2023-02-23 11:37:16,998 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 472000 94400 69.179 -31185 7582.1 -38767 -38767 13.251 6.7076 -1.0344 8.821e+05 2023-02-23 11:37:26,254 INFO [main.py:643]
{rank 0/140} MD step = 472500 step time: 00:00:00.018171 Performance: 656.204 ns/day 0.037 hours/ns 37.975 steps/s 2023-02-23 11:37:30,094 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 472500 94500 69.439 -30980 7610.6 -38590 -38590 13.258 6.72 -1.0371 8.8307e+05 2023-02-23 11:37:39,250 INFO [main.py:643]
{rank 0/140} MD step = 473000 step time: 00:00:00.018112 Performance: 656.213 ns/day 0.037 hours/ns 37.975 steps/s 2023-02-23 11:37:39,846 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 473000 94600 70.383 -30930 7714.1 -38644 -38644 13.269 6.7248 -1.0432 8.8386e+05 2023-02-23 11:37:49,406 INFO [main.py:643]
{rank 0/140} MD step = 473500 step time: 00:00:00.018138 Performance: 656.371 ns/day 0.037 hours/ns 37.984 steps/s 2023-02-23 11:38:05,948 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 473500 94700 70.445 -30974 7720.9 -38695 -38695 13.274 6.7284 -1.0474 8.8474e+05 2023-02-23 11:38:15,098 INFO [main.py:643]
{rank 0/140} MD step = 474000 step time: 00:00:00.018206 Performance: 655.713 ns/day 0.037 hours/ns 37.946 steps/s 2023-02-23 11:38:16,306 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 474000 94800 69.775 -30983 7647.4 -38630 -38630 13.277 6.7344 -1.0521 8.8572e+05 2023-02-23 11:38:25,441 INFO [main.py:643]
{rank 0/140} MD step = 474500 step time: 00:00:00.018309 Performance: 655.862 ns/day 0.037 hours/ns 37.955 steps/s 2023-02-23 11:38:26,598 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 474500 94900 70.392 -31049 7715.1 -38764 -38764 13.281 6.7378 -1.058 8.866e+05 2023-02-23 11:38:35,770 INFO [main.py:643]
{rank 0/140} MD step = 475000 step time: 00:00:00.018357 Performance: 656.011 ns/day 0.037 hours/ns 37.964 steps/s 2023-02-23 11:38:36,355 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 475000 95000 68.405 -31006 7497.3 -38504 -38504 13.292 6.7493 -1.0576 8.8757e+05 2023-02-23 11:38:58,077 INFO [main.py:643]
{rank 0/140} MD step = 475500 step time: 00:00:00.018299 Performance: 655.532 ns/day 0.037 hours/ns 37.936 steps/s 2023-02-23 11:39:02,499 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 475500 95100 70.008 -30972 7672.9 -38645 -38645 13.304 6.7533 -1.0636 8.8853e+05 2023-02-23 11:39:11,589 INFO [main.py:643]
{rank 0/140} MD step = 476000 step time: 00:00:00.018154 Performance: 655.515 ns/day 0.037 hours/ns 37.935 steps/s 2023-02-23 11:39:12,750 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 476000 95200 69.676 -31073 7636.5 -38709 -38709 13.31 6.7602 -1.0627 8.894e+05 2023-02-23 11:39:21,844 INFO [main.py:643]
{rank 0/140} MD step = 476500 step time: 00:00:00.018341 Performance: 655.668 ns/day 0.037 hours/ns 37.944 steps/s 2023-02-23 11:39:25,418 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 476500 95300 69.521 -31019 7619.5 -38639 -38639 13.315 6.7672 -1.0616 8.9029e+05 2023-02-23 11:39:34,837 INFO [main.py:643]
{rank 0/140} MD step = 477000 step time: 00:00:00.018103 Performance: 655.677 ns/day 0.037 hours/ns 37.944 steps/s 2023-02-23 11:39:42,705 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 477000 95400 70.406 -31097 7716.5 -38814 -38814 13.327 6.7694 -1.0656 8.9117e+05 2023-02-23 11:39:52,306 INFO [main.py:643]
{rank 0/140} MD step = 477500 step time: 00:00:00.018198 Performance: 655.454 ns/day 0.037 hours/ns 37.931 steps/s 2023-02-23 11:40:00,086 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 477500 95500 69.364 -31073 7602.4 -38675 -38675 13.339 6.7796 -1.0657 8.9215e+05 2023-02-23 11:40:09,220 INFO [main.py:643]
{rank 0/140} MD step = 478000 step time: 00:00:00.018130 Performance: 655.260 ns/day 0.037 hours/ns 37.920 steps/s 2023-02-23 11:40:09,913 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 478000 95600 69.753 -30968 7645.1 -38613 -38613 13.346 6.788 -1.0662 8.931e+05 2023-02-23 11:40:19,802 INFO [main.py:643]
{rank 0/140} MD step = 478500 step time: 00:00:00.018153 Performance: 655.395 ns/day 0.037 hours/ns 37.928 steps/s 2023-02-23 11:40:20,622 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 478500 95700 70.446 -31112 7721 -38833 -38833 13.358 6.7954 -1.0728 8.9404e+05 2023-02-23 11:40:29,948 INFO [main.py:643]
{rank 0/140} MD step = 479000 step time: 00:00:00.018232 Performance: 655.553 ns/day 0.037 hours/ns 37.937 steps/s 2023-02-23 11:40:38,470 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 479000 95800 70.712 -31024 7750.1 -38774 -38774 13.37 6.802 -1.0768 8.9496e+05 2023-02-23 11:40:47,946 INFO [main.py:643]
{rank 0/140} MD step = 479500 step time: 00:00:00.018045 Performance: 655.303 ns/day 0.037 hours/ns 37.923 steps/s 2023-02-23 11:40:59,928 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 479500 95900 70.777 -30937 7757.2 -38695 -38695 13.377 6.8114 -1.0774 8.9581e+05 2023-02-23 11:41:10,212 INFO [main.py:643]
{rank 0/140} MD step = 480000 step time: 00:00:00.018059 Performance: 654.833 ns/day 0.037 hours/ns 37.895 steps/s 2023-02-23 11:41:10,961 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 480000 96000 69.911 -30940 7662.4 -38602 -38602 13.388 6.8166 -1.0817 8.968e+05 2023-02-23 11:41:20,119 INFO [main.py:643]
{rank 0/140} MD step = 480500 step time: 00:00:00.018087 Performance: 655.003 ns/day 0.037 hours/ns 37.905 steps/s 2023-02-23 11:41:21,169 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 480500 96100 69.189 -30903 7583.2 -38486 -38486 13.394 6.8237 -1.0816 8.9773e+05 2023-02-23 11:41:30,497 INFO [main.py:643]
{rank 0/140} MD step = 481000 step time: 00:00:00.018260 Performance: 655.148 ns/day 0.037 hours/ns 37.914 steps/s 2023-02-23 11:41:31,350 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 481000 96200 69.442 -31113 7610.9 -38724 -38724 13.399 6.8292 -1.0846 8.9869e+05 2023-02-23 11:41:40,755 INFO [main.py:643]
{rank 0/140} MD step = 481500 step time: 00:00:00.018200 Performance: 655.299 ns/day 0.037 hours/ns 37.922 steps/s 2023-02-23 11:41:49,683 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 481500 96300 69.394 -31008 7605.7 -38613 -38613 13.409 6.8334 -1.0869 8.9963e+05 2023-02-23 11:41:58,913 INFO [main.py:643]
{rank 0/140} MD step = 482000 step time: 00:00:00.018027 Performance: 655.043 ns/day 0.037 hours/ns 37.908 steps/s 2023-02-23 11:42:06,222 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 482000 96400 69.679 -31060 7636.9 -38696 -38696 13.412 6.8383 -1.0874 9.0056e+05 2023-02-23 11:42:15,700 INFO [main.py:643]
{rank 0/140} MD step = 482500 step time: 00:00:00.018110 Performance: 654.858 ns/day 0.037 hours/ns 37.897 steps/s 2023-02-23 11:42:23,973 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 482500 96500 71.053 -30893 7787.5 -38681 -38681 13.419 6.8447 -1.0864 9.0149e+05 2023-02-23 11:42:33,242 INFO [main.py:643]
{rank 0/140} MD step = 483000 step time: 00:00:00.018078 Performance: 654.635 ns/day 0.037 hours/ns 37.884 steps/s 2023-02-23 11:42:34,408 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 483000 96600 70.068 -30996 7679.5 -38676 -38676 13.425 6.8461 -1.0841 9.0241e+05 2023-02-23 11:42:43,558 INFO [main.py:643]
{rank 0/140} MD step = 483500 step time: 00:00:00.018128 Performance: 654.782 ns/day 0.037 hours/ns 37.893 steps/s 2023-02-23 11:42:56,002 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 483500 96700 70.61 -30966 7739 -38705 -38705 13.425 6.8511 -1.0836 9.0337e+05 2023-02-23 11:43:05,136 INFO [main.py:643]
{rank 0/140} MD step = 484000 step time: 00:00:00.018283 Performance: 654.353 ns/day 0.037 hours/ns 37.868 steps/s 2023-02-23 11:43:05,753 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 484000 96800 69.236 -31109 7588.3 -38697 -38697 13.426 6.8561 -1.0835 9.0429e+05 2023-02-23 11:43:15,381 INFO [main.py:643]
{rank 0/140} MD step = 484500 step time: 00:00:00.018063 Performance: 654.504 ns/day 0.037 hours/ns 37.876 steps/s 2023-02-23 11:43:24,510 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 484500 96900 70.856 -30740 7766 -38506 -38506 13.43 6.8628 -1.0852 9.0527e+05 2023-02-23 11:43:33,701 INFO [main.py:643]
{rank 0/140} MD step = 485000 step time: 00:00:00.018104 Performance: 654.243 ns/day 0.037 hours/ns 37.861 steps/s 2023-02-23 11:43:37,191 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 485000 97000 69.697 -31017 7638.9 -38656 -38656 13.431 6.8636 -1.0882 9.0618e+05 2023-02-23 11:43:46,365 INFO [main.py:643]
{rank 0/140} MD step = 485500 step time: 00:00:00.018041 Performance: 654.270 ns/day 0.037 hours/ns 37.863 steps/s 2023-02-23 11:43:49,684 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 485500 97100 69.591 -30813 7627.3 -38441 -38441 13.437 6.8683 -1.0899 9.0716e+05 2023-02-23 11:43:58,966 INFO [main.py:643]
{rank 0/140} MD step = 486000 step time: 00:00:00.018149 Performance: 654.301 ns/day 0.037 hours/ns 37.865 steps/s 2023-02-23 11:43:59,715 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 486000 97200 70.046 -30938 7677.1 -38615 -38615 13.44 6.8737 -1.0976 9.0805e+05 2023-02-23 11:44:09,135 INFO [main.py:643]
{rank 0/140} MD step = 486500 step time: 00:00:00.018052 Performance: 654.456 ns/day 0.037 hours/ns 37.874 steps/s 2023-02-23 11:44:09,736 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 486500 97300 69.965 -30949 7668.2 -38617 -38617 13.445 6.8799 -1.1022 9.0899e+05 2023-02-23 11:44:22,255 INFO [main.py:643]
{rank 0/140} MD step = 487000 step time: 00:00:00.018039 Performance: 654.460 ns/day 0.037 hours/ns 37.874 steps/s 2023-02-23 11:44:23,092 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 487000 97400 69.744 -31075 7644.1 -38719 -38719 13.45 6.8832 -1.0985 9.0987e+05 2023-02-23 11:44:32,487 INFO [main.py:643]
{rank 0/140} MD step = 487500 step time: 00:00:00.018198 Performance: 654.611 ns/day 0.037 hours/ns 37.883 steps/s 2023-02-23 11:44:33,299 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 487500 97500 70.459 -30985 7722.4 -38707 -38707 13.457 6.8889 -1.0976 9.1083e+05 2023-02-23 11:44:42,616 INFO [main.py:643]
{rank 0/140} MD step = 488000 step time: 00:00:00.018176 Performance: 654.767 ns/day 0.037 hours/ns 37.892 steps/s 2023-02-23 11:44:46,039 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 488000 97600 69.755 -31107 7645.2 -38752 -38752 13.466 6.8951 -1.1032 9.1172e+05 2023-02-23 11:44:55,167 INFO [main.py:643]
{rank 0/140} MD step = 488500 step time: 00:00:00.018165 Performance: 654.800 ns/day 0.037 hours/ns 37.894 steps/s 2023-02-23 11:44:56,146 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 488500 97700 69.987 -31101 7670.7 -38772 -38772 13.474 6.8996 -1.1048 9.1267e+05 2023-02-23 11:45:05,392 INFO [main.py:643]
{rank 0/140} MD step = 489000 step time: 00:00:00.018166 Performance: 654.951 ns/day 0.037 hours/ns 37.902 steps/s 2023-02-23 11:45:06,262 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 489000 97800 70.502 -31010 7727.1 -38737 -38737 13.478 6.9049 -1.1022 9.1361e+05 2023-02-23 11:45:15,557 INFO [main.py:643]
{rank 0/140} MD step = 489500 step time: 00:00:00.018174 Performance: 655.104 ns/day 0.037 hours/ns 37.911 steps/s 2023-02-23 11:45:16,614 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 489500 97900 69.634 -30919 7631.9 -38551 -38551 13.483 6.911 -1.109 9.1451e+05 2023-02-23 11:45:25,750 INFO [main.py:643]
{rank 0/140} MD step = 490000 step time: 00:00:00.018070 Performance: 655.256 ns/day 0.037 hours/ns 37.920 steps/s 2023-02-23 11:45:34,970 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 490000 98000 70.281 -30925 7702.8 -38628 -38628 13.493 6.9198 -1.1114 9.1543e+05 2023-02-23 11:45:44,135 INFO [main.py:643]
{rank 0/140} MD step = 490500 step time: 00:00:00.018207 Performance: 654.993 ns/day 0.037 hours/ns 37.905 steps/s 2023-02-23 11:45:44,978 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 490500 98100 69.547 -30997 7622.5 -38619 -38619 13.497 6.9308 -1.1156 9.1633e+05 2023-02-23 11:45:54,310 INFO [main.py:643]
{rank 0/140} MD step = 491000 step time: 00:00:00.018172 Performance: 655.145 ns/day 0.037 hours/ns 37.914 steps/s 2023-02-23 11:45:58,772 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 491000 98200 69.389 -31136 7605.1 -38741 -38741 13.505 6.9366 -1.1168 9.1727e+05 2023-02-23 11:46:08,010 INFO [main.py:643]
{rank 0/140} MD step = 491500 step time: 00:00:00.018106 Performance: 655.119 ns/day 0.037 hours/ns 37.912 steps/s 2023-02-23 11:46:19,808 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 491500 98300 70.029 -30892 7675.2 -38567 -38567 13.513 6.9408 -1.1151 9.1823e+05 2023-02-23 11:46:29,223 INFO [main.py:643]
{rank 0/140} MD step = 492000 step time: 00:00:00.018004 Performance: 654.715 ns/day 0.037 hours/ns 37.889 steps/s 2023-02-23 11:46:32,698 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 492000 98400 71.009 -30786 7782.7 -38569 -38569 13.518 6.949 -1.1166 9.1918e+05 2023-02-23 11:46:42,257 INFO [main.py:643]
{rank 0/140} MD step = 492500 step time: 00:00:00.018044 Performance: 654.723 ns/day 0.037 hours/ns 37.889 steps/s 2023-02-23 11:46:43,306 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 492500 98500 70.143 -31095 7687.8 -38782 -38782 13.521 6.9566 -1.1202 9.2005e+05 2023-02-23 11:46:52,444 INFO [main.py:643]
{rank 0/140} MD step = 493000 step time: 00:00:00.018034 Performance: 654.874 ns/day 0.037 hours/ns 37.898 steps/s 2023-02-23 11:46:53,544 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 493000 98600 69.087 -31073 7572 -38645 -38645 13.527 6.9632 -1.1195 9.2097e+05 2023-02-23 11:47:02,689 INFO [main.py:643]
{rank 0/140} MD step = 493500 step time: 00:00:00.018085 Performance: 655.023 ns/day 0.037 hours/ns 37.906 steps/s 2023-02-23 11:47:06,884 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 493500 98700 69.726 -31209 7642.1 -38851 -38851 13.529 6.966 -1.1246 9.2192e+05 2023-02-23 11:47:20,278 INFO [main.py:643]
{rank 0/140} MD step = 494000 step time: 00:00:00.018220 Performance: 654.802 ns/day 0.037 hours/ns 37.894 steps/s 2023-02-23 11:47:24,403 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 494000 98800 69.603 -31082 7628.5 -38710 -38710 13.538 6.9744 -1.1274 9.2292e+05 2023-02-23 11:47:33,605 INFO [main.py:643]
{rank 0/140} MD step = 494500 step time: 00:00:00.018166 Performance: 654.795 ns/day 0.037 hours/ns 37.893 steps/s 2023-02-23 11:47:34,686 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 494500 98900 70.031 -30918 7675.5 -38594 -38594 13.541 6.9843 -1.1276 9.239e+05 2023-02-23 11:47:43,864 INFO [main.py:643]
{rank 0/140} MD step = 495000 step time: 00:00:00.018137 Performance: 654.942 ns/day 0.037 hours/ns 37.902 steps/s 2023-02-23 11:47:44,680 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 495000 99000 69.9 -30897 7661.1 -38558 -38558 13.547 6.9927 -1.1271 9.248e+05 2023-02-23 11:47:54,002 INFO [main.py:643]
{rank 0/140} MD step = 495500 step time: 00:00:00.018122 Performance: 655.095 ns/day 0.037 hours/ns 37.911 steps/s 2023-02-23 11:47:55,167 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 495500 99100 69.234 -31082 7588.1 -38670 -38670 13.55 6.9962 -1.1295 9.2569e+05 2023-02-23 11:48:04,299 INFO [main.py:643]
{rank 0/140} MD step = 496000 step time: 00:00:00.018171 Performance: 655.240 ns/day 0.037 hours/ns 37.919 steps/s 2023-02-23 11:48:05,399 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 496000 99200 69.694 -30938 7638.5 -38577 -38577 13.558 7.0068 -1.1343 9.2665e+05 2023-02-23 11:48:14,560 INFO [main.py:643]
{rank 0/140} MD step = 496500 step time: 00:00:00.018153 Performance: 655.386 ns/day 0.037 hours/ns 37.927 steps/s 2023-02-23 11:48:15,720 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 496500 99300 69.865 -30956 7657.3 -38613 -38613 13.568 7.0128 -1.132 9.2758e+05 2023-02-23 11:48:24,881 INFO [main.py:643]
{rank 0/140} MD step = 497000 step time: 00:00:00.018159 Performance: 655.530 ns/day 0.037 hours/ns 37.936 steps/s 2023-02-23 11:48:26,035 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 497000 99400 70.022 -31241 7674.5 -38915 -38915 13.577 7.0193 -1.1349 9.2852e+05 2023-02-23 11:48:35,123 INFO [main.py:643]
{rank 0/140} MD step = 497500 step time: 00:00:00.018084 Performance: 655.676 ns/day 0.037 hours/ns 37.944 steps/s 2023-02-23 11:48:43,794 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 497500 99500 70.019 -30992 7674.1 -38666 -38666 13.588 7.0258 -1.1434 9.2948e+05 2023-02-23 11:48:53,143 INFO [main.py:643]
{rank 0/140} MD step = 498000 step time: 00:00:00.018034 Performance: 655.435 ns/day 0.037 hours/ns 37.930 steps/s 2023-02-23 11:48:54,235 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 498000 99600 69.486 -31084 7615.7 -38700 -38700 13.599 7.0352 -1.1483 9.3041e+05 2023-02-23 11:49:03,398 INFO [main.py:643]
{rank 0/140} MD step = 498500 step time: 00:00:00.018167 Performance: 655.581 ns/day 0.037 hours/ns 37.939 steps/s 2023-02-23 11:49:04,491 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 498500 99700 69.641 -31039 7632.7 -38671 -38671 13.607 7.0415 -1.1499 9.3133e+05 2023-02-23 11:49:13,599 INFO [main.py:643]
{rank 0/140} MD step = 499000 step time: 00:00:00.018079 Performance: 655.729 ns/day 0.037 hours/ns 37.947 steps/s 2023-02-23 11:49:18,628 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 499000 99800 69.478 -31076 7614.9 -38691 -38691 13.612 7.0471 -1.1552 9.3226e+05 2023-02-23 11:49:27,958 INFO [main.py:643]
{rank 0/140} MD step = 499500 step time: 00:00:00.018094 Performance: 655.670 ns/day 0.037 hours/ns 37.944 steps/s 2023-02-23 11:49:28,977 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 499500 99900 70.295 -30905 7704.5 -38610 -38610 13.621 7.0504 -1.1582 9.3321e+05 2023-02-23 11:49:38,104 INFO [main.py:643]
{rank 0/140} MD step = 500000 step time: 00:00:00.018116 Performance: 655.821 ns/day 0.037 hours/ns 37.953 steps/s 2023-02-23 11:49:39,642 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 500000 1e+05 70.056 -31061 7678.3 -38739 -38739 13.627 7.0568 -1.1661 9.3415e+05 2023-02-23 11:49:39,643 INFO [main.py:1143]
{rank 0/140} Elapsed time: 03:39:41.788963 Setup time: 00:00:05.897682 MD loop time: 03:39:35.891281