2023-02-23 20:23:08,015 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 20:23:08,017 INFO [configure_runtime.py:155] {rank 0/140} Attempting to parse config file out_tempseries_test/a=6.16/T=100/config.tomli as .toml 2023-02-23 20:23:08,101 INFO [configure_runtime.py:163] {rank 0/140} Successfully parsed out_tempseries_test/a=6.16/T=100/config.tomli as .toml file 2023-02-23 20:23:08,102 INFO [configure_runtime.py:167] {rank 0/140} Config: /cluster/work/users/samiransen23/568479/out_tempseries_test/a=6.16/T=100/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: 100 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=100/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=100/config.tomli out_tempseries_test/a=6.16/T=100/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.16/T=100 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-23 20:23:08,208 WARNING [input_parser.py:1220] {rank 0/140} config.n_b not specified.Defaulting to 1 2023-02-23 20:23:08,626 INFO [main.py:231]
{rank 0/140} pfft-python processor mesh: (10, 14) 2023-02-23 20:23:10,592 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 100.02 -23542 10962 -34504 -34504 2.0084 2.3385 -0.29423 -4.286e-05 2023-02-23 20:23:10,592 INFO [main.py:609]
{rank 0/140} MD step = 1 2023-02-23 20:23:20,183 INFO [main.py:643]
{rank 0/140} MD step = 500 step time: 00:00:00.018335 Performance: 902.683 ns/day 0.027 hours/ns 52.239 steps/s 2023-02-23 20:23:21,260 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 100.86 -23423 11054 -34477 -34477 2.016 2.3522 -0.2947 1368.9 2023-02-23 20:23:30,504 INFO [main.py:643]
{rank 0/140} MD step = 1000 step time: 00:00:00.018467 Performance: 868.697 ns/day 0.028 hours/ns 50.272 steps/s 2023-02-23 20:23:31,525 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 98.941 -23516 10844 -34360 -34360 2.0257 2.3635 -0.29685 2711.1 2023-02-23 20:23:41,442 INFO [main.py:643]
{rank 0/140} MD step = 1500 step time: 00:00:00.018345 Performance: 840.763 ns/day 0.029 hours/ns 48.655 steps/s 2023-02-23 20:23:42,579 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 101.15 -23277 11087 -34364 -34364 2.038 2.3717 -0.29902 3998.4 2023-02-23 20:23:51,807 INFO [main.py:643]
{rank 0/140} MD step = 2000 step time: 00:00:00.018253 Performance: 838.945 ns/day 0.029 hours/ns 48.550 steps/s 2023-02-23 20:23:53,017 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 100.14 -23282 10976 -34258 -34258 2.0537 2.3825 -0.30135 5311.8 2023-02-23 20:24:02,236 INFO [main.py:643]
{rank 0/140} MD step = 2500 step time: 00:00:00.018404 Performance: 836.826 ns/day 0.029 hours/ns 48.427 steps/s 2023-02-23 20:24:03,485 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 100.84 -23151 11052 -34203 -34203 2.0679 2.3909 -0.30614 6614.6 2023-02-23 20:24:12,722 INFO [main.py:643]
{rank 0/140} MD step = 3000 step time: 00:00:00.018266 Performance: 834.655 ns/day 0.029 hours/ns 48.302 steps/s 2023-02-23 20:24:13,704 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 98.827 -23506 10832 -34337 -34337 2.0749 2.4041 -0.30857 7912.6 2023-02-23 20:24:22,980 INFO [main.py:643]
{rank 0/140} MD step = 3500 step time: 00:00:00.018237 Performance: 835.743 ns/day 0.029 hours/ns 48.365 steps/s 2023-02-23 20:24:24,110 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 99.587 -23418 10915 -34333 -34333 2.0889 2.4186 -0.31181 9201.8 2023-02-23 20:24:33,320 INFO [main.py:643]
{rank 0/140} MD step = 4000 step time: 00:00:00.018155 Performance: 835.722 ns/day 0.029 hours/ns 48.364 steps/s 2023-02-23 20:24:34,392 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 99.539 -23456 10910 -34365 -34365 2.1017 2.4273 -0.30775 10459 2023-02-23 20:24:43,614 INFO [main.py:643]
{rank 0/140} MD step = 4500 step time: 00:00:00.018317 Performance: 836.116 ns/day 0.029 hours/ns 48.386 steps/s 2023-02-23 20:24:44,594 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 100.64 -23196 11030 -34226 -34226 2.1137 2.4383 -0.31089 11792 2023-02-23 20:24:53,985 INFO [main.py:643]
{rank 0/140} MD step = 5000 step time: 00:00:00.018220 Performance: 835.816 ns/day 0.029 hours/ns 48.369 steps/s 2023-02-23 20:24:55,122 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 100.41 -23427 11005 -34432 -34432 2.1274 2.4554 -0.31007 13051 2023-02-23 20:25:04,349 INFO [main.py:643]
{rank 0/140} MD step = 5500 step time: 00:00:00.018358 Performance: 835.620 ns/day 0.029 hours/ns 48.358 steps/s 2023-02-23 20:25:05,192 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 100.62 -23100 11028 -34128 -34128 2.1385 2.4683 -0.31326 14371 2023-02-23 20:25:14,719 INFO [main.py:643]
{rank 0/140} MD step = 6000 step time: 00:00:00.018258 Performance: 835.416 ns/day 0.029 hours/ns 48.346 steps/s 2023-02-23 20:25:15,585 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 100.57 -23461 11022 -34484 -34484 2.1493 2.4794 -0.31532 15573 2023-02-23 20:25:25,003 INFO [main.py:643]
{rank 0/140} MD step = 6500 step time: 00:00:00.018239 Performance: 835.778 ns/day 0.029 hours/ns 48.367 steps/s 2023-02-23 20:25:25,675 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 101.5 -23284 11125 -34409 -34409 2.1637 2.4888 -0.3177 16900 2023-02-23 20:25:35,362 INFO [main.py:643]
{rank 0/140} MD step = 7000 step time: 00:00:00.018457 Performance: 835.654 ns/day 0.029 hours/ns 48.360 steps/s 2023-02-23 20:25:36,104 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 98.393 -23606 10784 -34390 -34390 2.1758 2.4984 -0.31647 18180 2023-02-23 20:25:45,614 INFO [main.py:643]
{rank 0/140} MD step = 7500 step time: 00:00:00.018116 Performance: 836.124 ns/day 0.029 hours/ns 48.387 steps/s 2023-02-23 20:25:46,751 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 100.68 -23275 11034 -34310 -34310 2.1882 2.5111 -0.31575 19555 2023-02-23 20:25:55,912 INFO [main.py:643]
{rank 0/140} MD step = 8000 step time: 00:00:00.018316 Performance: 836.301 ns/day 0.029 hours/ns 48.397 steps/s 2023-02-23 20:25:56,612 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 98.899 -23268 10839 -34107 -34107 2.1976 2.5256 -0.31968 20986 2023-02-23 20:26:06,209 INFO [main.py:643]
{rank 0/140} MD step = 8500 step time: 00:00:00.018226 Performance: 836.462 ns/day 0.029 hours/ns 48.406 steps/s 2023-02-23 20:26:07,273 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 99.595 -23444 10916 -34359 -34359 2.2048 2.5401 -0.32114 22281 2023-02-23 20:26:16,505 INFO [main.py:643]
{rank 0/140} MD step = 9000 step time: 00:00:00.018393 Performance: 836.614 ns/day 0.029 hours/ns 48.415 steps/s 2023-02-23 20:26:17,992 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 98.425 -23561 10787 -34349 -34349 2.2159 2.5547 -0.32504 23645 2023-02-23 20:26:27,167 INFO [main.py:643]
{rank 0/140} MD step = 9500 step time: 00:00:00.018399 Performance: 835.190 ns/day 0.029 hours/ns 48.333 steps/s 2023-02-23 20:26:28,371 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 99.742 -23418 10932 -34350 -34350 2.2343 2.57 -0.32572 24980 2023-02-23 20:26:37,535 INFO [main.py:643]
{rank 0/140} MD step = 10000 step time: 00:00:00.018254 Performance: 835.098 ns/day 0.029 hours/ns 48.327 steps/s 2023-02-23 20:26:40,336 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 99.583 -23503 10914 -34418 -34418 2.2466 2.5782 -0.32531 26367 2023-02-23 20:26:49,596 INFO [main.py:643]
{rank 0/140} MD step = 10500 step time: 00:00:00.018170 Performance: 828.558 ns/day 0.029 hours/ns 47.949 steps/s 2023-02-23 20:26:51,046 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 101.97 -23180 11176 -34357 -34357 2.2533 2.5918 -0.33085 27596 2023-02-23 20:27:00,468 INFO [main.py:643]
{rank 0/140} MD step = 11000 step time: 00:00:00.018259 Performance: 826.955 ns/day 0.029 hours/ns 47.856 steps/s 2023-02-23 20:27:01,710 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 100.13 -23331 10974 -34306 -34306 2.2659 2.6027 -0.3349 28946 2023-02-23 20:27:10,921 INFO [main.py:643]
{rank 0/140} MD step = 11500 step time: 00:00:00.018324 Performance: 826.940 ns/day 0.029 hours/ns 47.855 steps/s 2023-02-23 20:27:11,942 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 100.04 -23534 10965 -34499 -34499 2.2774 2.618 -0.33825 30203 2023-02-23 20:27:21,229 INFO [main.py:643]
{rank 0/140} MD step = 12000 step time: 00:00:00.018199 Performance: 827.401 ns/day 0.029 hours/ns 47.882 steps/s 2023-02-23 20:27:22,335 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 101.18 -23277 11089 -34366 -34366 2.2905 2.6326 -0.34032 31466 2023-02-23 20:27:31,712 INFO [main.py:643]
{rank 0/140} MD step = 12500 step time: 00:00:00.018325 Performance: 827.271 ns/day 0.029 hours/ns 47.874 steps/s 2023-02-23 20:27:32,966 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 99.588 -23426 10915 -34341 -34341 2.3024 2.6412 -0.34257 32773 2023-02-23 20:27:42,197 INFO [main.py:643]
{rank 0/140} MD step = 13000 step time: 00:00:00.018291 Performance: 827.146 ns/day 0.029 hours/ns 47.867 steps/s 2023-02-23 20:27:42,993 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 98.679 -23346 10815 -34161 -34161 2.3117 2.6499 -0.3392 34179 2023-02-23 20:27:52,811 INFO [main.py:643]
{rank 0/140} MD step = 13500 step time: 00:00:00.018289 Performance: 826.654 ns/day 0.029 hours/ns 47.839 steps/s 2023-02-23 20:27:53,767 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 98.292 -23636 10773 -34409 -34409 2.3291 2.664 -0.33996 35403 2023-02-23 20:28:03,221 INFO [main.py:643]
{rank 0/140} MD step = 14000 step time: 00:00:00.018356 Performance: 826.771 ns/day 0.029 hours/ns 47.846 steps/s 2023-02-23 20:28:04,362 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 100.45 -23064 11010 -34073 -34073 2.3398 2.6737 -0.34292 36755 2023-02-23 20:28:13,607 INFO [main.py:643]
{rank 0/140} MD step = 14500 step time: 00:00:00.018352 Performance: 826.949 ns/day 0.029 hours/ns 47.856 steps/s 2023-02-23 20:28:14,701 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 100.39 -23360 11003 -34362 -34362 2.3507 2.6828 -0.34419 38035 2023-02-23 20:28:23,949 INFO [main.py:643]
{rank 0/140} MD step = 15000 step time: 00:00:00.018139 Performance: 827.228 ns/day 0.029 hours/ns 47.872 steps/s 2023-02-23 20:28:24,510 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 98.807 -23513 10829 -34342 -34342 2.3577 2.6984 -0.342 39377 2023-02-23 20:28:34,298 INFO [main.py:643]
{rank 0/140} MD step = 15500 step time: 00:00:00.018280 Performance: 827.472 ns/day 0.029 hours/ns 47.886 steps/s 2023-02-23 20:28:35,392 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 98.989 -23464 10849 -34314 -34314 2.359 2.7106 -0.34325 40744 2023-02-23 20:28:44,628 INFO [main.py:643]
{rank 0/140} MD step = 16000 step time: 00:00:00.018362 Performance: 827.747 ns/day 0.029 hours/ns 47.902 steps/s 2023-02-23 20:28:45,758 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 99.375 -23488 10892 -34380 -34380 2.3679 2.7203 -0.34371 42067 2023-02-23 20:28:54,958 INFO [main.py:643]
{rank 0/140} MD step = 16500 step time: 00:00:00.018262 Performance: 828.007 ns/day 0.029 hours/ns 47.917 steps/s 2023-02-23 20:28:55,540 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 101.21 -23296 11093 -34389 -34389 2.375 2.7313 -0.34059 43332 2023-02-23 20:29:05,250 INFO [main.py:643]
{rank 0/140} MD step = 17000 step time: 00:00:00.018350 Performance: 828.340 ns/day 0.029 hours/ns 47.936 steps/s 2023-02-23 20:29:06,357 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 99.783 -23303 10936 -34239 -34239 2.3812 2.7424 -0.3387 44644 2023-02-23 20:29:15,514 INFO [main.py:643]
{rank 0/140} MD step = 17500 step time: 00:00:00.018232 Performance: 828.717 ns/day 0.029 hours/ns 47.958 steps/s 2023-02-23 20:29:16,260 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 99.783 -23356 10936 -34292 -34292 2.3903 2.756 -0.33693 45968 2023-02-23 20:29:26,015 INFO [main.py:643]
{rank 0/140} MD step = 18000 step time: 00:00:00.021015 Performance: 828.552 ns/day 0.029 hours/ns 47.949 steps/s 2023-02-23 20:29:27,127 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 99.016 -23489 10852 -34341 -34341 2.4001 2.7681 -0.33928 47180 2023-02-23 20:29:36,385 INFO [main.py:643]
{rank 0/140} MD step = 18500 step time: 00:00:00.018419 Performance: 828.676 ns/day 0.029 hours/ns 47.956 steps/s 2023-02-23 20:29:37,234 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 101.07 -23150 11078 -34228 -34228 2.4067 2.7809 -0.34038 48585 2023-02-23 20:29:46,761 INFO [main.py:643]
{rank 0/140} MD step = 19000 step time: 00:00:00.018356 Performance: 828.782 ns/day 0.029 hours/ns 47.962 steps/s 2023-02-23 20:29:48,032 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 98.85 -23498 10834 -34332 -34332 2.4181 2.7948 -0.3452 49867 2023-02-23 20:29:57,377 INFO [main.py:643]
{rank 0/140} MD step = 19500 step time: 00:00:00.018290 Performance: 828.391 ns/day 0.029 hours/ns 47.939 steps/s 2023-02-23 20:29:58,906 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 101.18 -23293 11089 -34383 -34383 2.4265 2.8032 -0.34431 51154 2023-02-23 20:30:08,130 INFO [main.py:643]
{rank 0/140} MD step = 20000 step time: 00:00:00.018207 Performance: 827.751 ns/day 0.029 hours/ns 47.902 steps/s 2023-02-23 20:30:09,233 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 99.834 -23565 10942 -34507 -34507 2.4331 2.8084 -0.34929 52483 2023-02-23 20:30:18,766 INFO [main.py:643]
{rank 0/140} MD step = 20500 step time: 00:00:00.018301 Performance: 827.367 ns/day 0.029 hours/ns 47.880 steps/s 2023-02-23 20:30:19,783 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 99.463 -23479 10901 -34380 -34380 2.4381 2.8191 -0.35256 53798 2023-02-23 20:30:29,113 INFO [main.py:643]
{rank 0/140} MD step = 21000 step time: 00:00:00.018238 Performance: 827.549 ns/day 0.029 hours/ns 47.891 steps/s 2023-02-23 20:30:30,197 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 99.733 -23323 10931 -34254 -34254 2.4498 2.8265 -0.34836 55111 2023-02-23 20:30:39,362 INFO [main.py:643]
{rank 0/140} MD step = 21500 step time: 00:00:00.018215 Performance: 827.901 ns/day 0.029 hours/ns 47.911 steps/s 2023-02-23 20:30:40,534 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 99.343 -23295 10888 -34183 -34183 2.4573 2.8431 -0.35269 56469 2023-02-23 20:30:49,734 INFO [main.py:643]
{rank 0/140} MD step = 22000 step time: 00:00:00.018436 Performance: 828.017 ns/day 0.029 hours/ns 47.918 steps/s 2023-02-23 20:30:50,375 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 99.951 -23336 10955 -34291 -34291 2.4651 2.8559 -0.35205 57783 2023-02-23 20:31:00,259 INFO [main.py:643]
{rank 0/140} MD step = 22500 step time: 00:00:00.018311 Performance: 827.858 ns/day 0.029 hours/ns 47.908 steps/s 2023-02-23 20:31:01,360 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 99.407 -23430 10895 -34325 -34325 2.4773 2.8647 -0.34979 59074 2023-02-23 20:31:10,680 INFO [main.py:643]
{rank 0/140} MD step = 23000 step time: 00:00:00.019014 Performance: 827.885 ns/day 0.029 hours/ns 47.910 steps/s 2023-02-23 20:31:11,279 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 99.689 -23330 10926 -34256 -34256 2.4918 2.8765 -0.3494 60390 2023-02-23 20:31:21,059 INFO [main.py:643]
{rank 0/140} MD step = 23500 step time: 00:00:00.018239 Performance: 827.981 ns/day 0.029 hours/ns 47.916 steps/s 2023-02-23 20:31:22,186 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 100.73 -22986 11040 -34026 -34026 2.5044 2.8868 -0.35312 61738 2023-02-23 20:31:31,467 INFO [main.py:643]
{rank 0/140} MD step = 24000 step time: 00:00:00.018262 Performance: 828.025 ns/day 0.029 hours/ns 47.918 steps/s 2023-02-23 20:31:32,486 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 100.17 -23348 10978 -34326 -34326 2.5227 2.8953 -0.35539 63053 2023-02-23 20:31:42,008 INFO [main.py:643]
{rank 0/140} MD step = 24500 step time: 00:00:00.018272 Performance: 827.854 ns/day 0.029 hours/ns 47.908 steps/s 2023-02-23 20:31:43,239 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 102.4 -23187 11223 -34410 -34410 2.5372 2.9061 -0.35685 64413 2023-02-23 20:31:52,486 INFO [main.py:643]
{rank 0/140} MD step = 25000 step time: 00:00:00.018222 Performance: 827.787 ns/day 0.029 hours/ns 47.904 steps/s 2023-02-23 20:31:53,449 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 98.547 -23463 10801 -34264 -34264 2.5472 2.913 -0.35541 65649 2023-02-23 20:32:02,980 INFO [main.py:643]
{rank 0/140} MD step = 25500 step time: 00:00:00.018306 Performance: 827.700 ns/day 0.029 hours/ns 47.899 steps/s 2023-02-23 20:32:04,074 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 100.18 -23399 10980 -34379 -34379 2.5638 2.9216 -0.34949 66913 2023-02-23 20:32:13,439 INFO [main.py:643]
{rank 0/140} MD step = 26000 step time: 00:00:00.018274 Performance: 827.669 ns/day 0.029 hours/ns 47.898 steps/s 2023-02-23 20:32:14,108 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 100.38 -23247 11001 -34249 -34249 2.576 2.9303 -0.35376 68181 2023-02-23 20:32:23,858 INFO [main.py:643]
{rank 0/140} MD step = 26500 step time: 00:00:00.018281 Performance: 827.698 ns/day 0.029 hours/ns 47.899 steps/s 2023-02-23 20:32:25,030 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 100.56 -23381 11021 -34403 -34403 2.5899 2.9384 -0.35721 69461 2023-02-23 20:32:34,282 INFO [main.py:643]
{rank 0/140} MD step = 27000 step time: 00:00:00.018360 Performance: 827.720 ns/day 0.029 hours/ns 47.900 steps/s 2023-02-23 20:32:35,587 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 97.889 -23401 10729 -34130 -34130 2.5992 2.9471 -0.35964 70878 2023-02-23 20:32:44,779 INFO [main.py:643]
{rank 0/140} MD step = 27500 step time: 00:00:00.018333 Performance: 827.635 ns/day 0.029 hours/ns 47.896 steps/s 2023-02-23 20:32:45,456 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 99.64 -23413 10921 -34333 -34333 2.6131 2.9558 -0.35966 72265 2023-02-23 20:32:55,189 INFO [main.py:643]
{rank 0/140} MD step = 28000 step time: 00:00:00.018329 Performance: 827.677 ns/day 0.029 hours/ns 47.898 steps/s 2023-02-23 20:32:56,029 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 100.18 -23245 10980 -34225 -34225 2.6251 2.9602 -0.35909 73623 2023-02-23 20:33:05,656 INFO [main.py:643]
{rank 0/140} MD step = 28500 step time: 00:00:00.023921 Performance: 827.638 ns/day 0.029 hours/ns 47.896 steps/s 2023-02-23 20:33:07,515 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 100.32 -23384 10995 -34378 -34378 2.6358 2.9742 -0.35625 74950 2023-02-23 20:33:18,833 INFO [main.py:643]
{rank 0/140} MD step = 29000 step time: 00:00:00.018315 Performance: 823.913 ns/day 0.029 hours/ns 47.680 steps/s 2023-02-23 20:33:19,495 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 101.09 -23191 11080 -34271 -34271 2.6491 2.983 -0.35312 76237 2023-02-23 20:33:29,632 INFO [main.py:643]
{rank 0/140} MD step = 29500 step time: 00:00:00.018283 Performance: 823.497 ns/day 0.029 hours/ns 47.656 steps/s 2023-02-23 20:33:30,943 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 100.36 -23362 11000 -34362 -34362 2.6645 2.9896 -0.35649 77529 2023-02-23 20:33:40,381 INFO [main.py:643]
{rank 0/140} MD step = 30000 step time: 00:00:00.018254 Performance: 823.161 ns/day 0.029 hours/ns 47.637 steps/s 2023-02-23 20:33:41,708 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 101.21 -23273 11092 -34365 -34365 2.6742 2.9964 -0.35526 78873 2023-02-23 20:33:50,951 INFO [main.py:643]
{rank 0/140} MD step = 30500 step time: 00:00:00.023130 Performance: 823.065 ns/day 0.029 hours/ns 47.631 steps/s 2023-02-23 20:33:52,564 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 99.46 -23459 10901 -34360 -34360 2.687 3.0002 -0.35618 80257 2023-02-23 20:34:01,900 INFO [main.py:643]
{rank 0/140} MD step = 31000 step time: 00:00:00.021048 Performance: 822.495 ns/day 0.029 hours/ns 47.598 steps/s 2023-02-23 20:34:03,365 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 101.64 -23224 11140 -34364 -34364 2.7003 3.002 -0.36052 81543 2023-02-23 20:34:12,630 INFO [main.py:643]
{rank 0/140} MD step = 31500 step time: 00:00:00.018223 Performance: 822.215 ns/day 0.029 hours/ns 47.582 steps/s 2023-02-23 20:34:13,672 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 99.827 -23281 10941 -34222 -34222 2.7157 3.0103 -0.36655 82807 2023-02-23 20:34:23,761 INFO [main.py:643]
{rank 0/140} MD step = 32000 step time: 00:00:00.018269 Performance: 821.454 ns/day 0.029 hours/ns 47.538 steps/s 2023-02-23 20:34:25,289 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 98.157 -23653 10758 -34411 -34411 2.7288 3.0171 -0.36429 84064 2023-02-23 20:34:34,599 INFO [main.py:643]
{rank 0/140} MD step = 32500 step time: 00:00:00.018233 Performance: 821.070 ns/day 0.029 hours/ns 47.516 steps/s 2023-02-23 20:34:35,801 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 101.31 -23137 11103 -34241 -34241 2.7407 3.0197 -0.3601 85438 2023-02-23 20:34:45,030 INFO [main.py:643]
{rank 0/140} MD step = 33000 step time: 00:00:00.018392 Performance: 821.178 ns/day 0.029 hours/ns 47.522 steps/s 2023-02-23 20:34:45,719 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 99.238 -23426 10877 -34303 -34303 2.7582 3.0258 -0.35778 86694 2023-02-23 20:34:55,604 INFO [main.py:643]
{rank 0/140} MD step = 33500 step time: 00:00:00.018384 Performance: 821.117 ns/day 0.029 hours/ns 47.518 steps/s 2023-02-23 20:34:56,979 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 101.21 -23165 11093 -34258 -34258 2.7701 3.0339 -0.36115 87986 2023-02-23 20:35:06,533 INFO [main.py:643]
{rank 0/140} MD step = 34000 step time: 00:00:00.018143 Performance: 820.651 ns/day 0.029 hours/ns 47.491 steps/s 2023-02-23 20:35:08,556 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 98.396 -23476 10784 -34260 -34260 2.7877 3.0445 -0.36421 89375 2023-02-23 20:35:18,689 INFO [main.py:643]
{rank 0/140} MD step = 34500 step time: 00:00:00.018638 Performance: 818.816 ns/day 0.029 hours/ns 47.385 steps/s 2023-02-23 20:35:20,215 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 100.12 -23173 10973 -34146 -34146 2.8009 3.0584 -0.36733 90747 2023-02-23 20:35:29,576 INFO [main.py:643]
{rank 0/140} MD step = 35000 step time: 00:00:00.018236 Performance: 818.444 ns/day 0.029 hours/ns 47.364 steps/s 2023-02-23 20:35:31,279 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 98.653 -23733 10812 -34546 -34546 2.8158 3.064 -0.36815 92044 2023-02-23 20:35:40,607 INFO [main.py:643]
{rank 0/140} MD step = 35500 step time: 00:00:00.018298 Performance: 817.926 ns/day 0.029 hours/ns 47.334 steps/s 2023-02-23 20:35:48,653 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 98.614 -23291 10808 -34099 -34099 2.8236 3.0698 -0.37025 93428 2023-02-23 20:35:58,248 INFO [main.py:643]
{rank 0/140} MD step = 36000 step time: 00:00:00.018165 Performance: 810.386 ns/day 0.030 hours/ns 46.897 steps/s 2023-02-23 20:35:59,568 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 100.57 -23500 11023 -34523 -34523 2.8368 3.0751 -0.37187 94739 2023-02-23 20:36:09,553 INFO [main.py:643]
{rank 0/140} MD step = 36500 step time: 00:00:00.018185 Performance: 809.716 ns/day 0.030 hours/ns 46.859 steps/s 2023-02-23 20:36:10,734 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 100.27 -23445 10990 -34435 -34435 2.8498 3.0819 -0.37444 96062 2023-02-23 20:36:20,253 INFO [main.py:643]
{rank 0/140} MD step = 37000 step time: 00:00:00.018274 Performance: 809.686 ns/day 0.030 hours/ns 46.857 steps/s 2023-02-23 20:36:21,472 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 98.701 -23756 10818 -34574 -34574 2.8624 3.0829 -0.37694 97356 2023-02-23 20:36:30,966 INFO [main.py:643]
{rank 0/140} MD step = 37500 step time: 00:00:00.018163 Performance: 809.643 ns/day 0.030 hours/ns 46.854 steps/s 2023-02-23 20:36:32,260 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 100.4 -23294 11004 -34297 -34297 2.8712 3.0884 -0.38147 98736 2023-02-23 20:36:41,562 INFO [main.py:643]
{rank 0/140} MD step = 38000 step time: 00:00:00.018260 Performance: 809.719 ns/day 0.030 hours/ns 46.859 steps/s 2023-02-23 20:36:42,523 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 100.07 -23263 10968 -34231 -34231 2.8863 3.0927 -0.38221 1.0005e+05 2023-02-23 20:36:52,915 INFO [main.py:643]
{rank 0/140} MD step = 38500 step time: 00:00:00.018203 Performance: 809.046 ns/day 0.030 hours/ns 46.820 steps/s 2023-02-23 20:36:57,226 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 98.922 -23351 10842 -34193 -34193 2.8934 3.098 -0.38097 1.0138e+05 2023-02-23 20:37:06,464 INFO [main.py:643]
{rank 0/140} MD step = 39000 step time: 00:00:00.018229 Performance: 806.269 ns/day 0.030 hours/ns 46.659 steps/s 2023-02-23 20:37:07,860 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 100.33 -23197 10997 -34193 -34193 2.9077 3.1035 -0.38598 1.0272e+05 2023-02-23 20:37:17,123 INFO [main.py:643]
{rank 0/140} MD step = 39500 step time: 00:00:00.018218 Performance: 806.323 ns/day 0.030 hours/ns 46.662 steps/s 2023-02-23 20:37:18,337 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 101.39 -23238 11113 -34351 -34351 2.9237 3.113 -0.39081 1.0395e+05 2023-02-23 20:37:27,658 INFO [main.py:643]
{rank 0/140} MD step = 40000 step time: 00:00:00.018315 Performance: 806.492 ns/day 0.030 hours/ns 46.672 steps/s 2023-02-23 20:37:28,737 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 99.814 -23446 10940 -34386 -34386 2.9361 3.1154 -0.38779 1.0536e+05 2023-02-23 20:37:38,682 INFO [main.py:643]
{rank 0/140} MD step = 40500 step time: 00:00:00.018152 Performance: 806.204 ns/day 0.030 hours/ns 46.655 steps/s 2023-02-23 20:37:39,925 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 99.381 -23663 10892 -34556 -34556 2.9478 3.1207 -0.39124 1.0665e+05 2023-02-23 20:37:49,206 INFO [main.py:643]
{rank 0/140} MD step = 41000 step time: 00:00:00.018127 Performance: 806.380 ns/day 0.030 hours/ns 46.666 steps/s 2023-02-23 20:37:50,398 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 100.43 -23095 11007 -34102 -34102 2.959 3.1273 -0.39254 1.0801e+05 2023-02-23 20:37:59,796 INFO [main.py:643]
{rank 0/140} MD step = 41500 step time: 00:00:00.018117 Performance: 806.494 ns/day 0.030 hours/ns 46.672 steps/s 2023-02-23 20:38:01,109 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 98.75 -23663 10823 -34486 -34486 2.976 3.1325 -0.3923 1.0927e+05 2023-02-23 20:38:10,307 INFO [main.py:643]
{rank 0/140} MD step = 42000 step time: 00:00:00.018230 Performance: 806.675 ns/day 0.030 hours/ns 46.683 steps/s 2023-02-23 20:38:14,821 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 99.767 -23283 10935 -34218 -34218 2.989 3.1416 -0.39357 1.107e+05 2023-02-23 20:38:24,052 INFO [main.py:643]
{rank 0/140} MD step = 42500 step time: 00:00:00.018187 Performance: 803.995 ns/day 0.030 hours/ns 46.527 steps/s 2023-02-23 20:38:25,092 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 98.555 -23281 10802 -34082 -34082 3.0001 3.1483 -0.39409 1.1206e+05 2023-02-23 20:38:34,491 INFO [main.py:643]
{rank 0/140} MD step = 43000 step time: 00:00:00.018103 Performance: 804.263 ns/day 0.030 hours/ns 46.543 steps/s 2023-02-23 20:38:35,180 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 98.712 -23576 10819 -34394 -34394 3.0171 3.1516 -0.3972 1.1338e+05 2023-02-23 20:38:44,987 INFO [main.py:643]
{rank 0/140} MD step = 43500 step time: 00:00:00.018090 Performance: 804.475 ns/day 0.030 hours/ns 46.555 steps/s 2023-02-23 20:38:46,203 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 99.694 -23488 10927 -34415 -34415 3.0272 3.1547 -0.40019 1.147e+05 2023-02-23 20:38:55,355 INFO [main.py:643]
{rank 0/140} MD step = 44000 step time: 00:00:00.018386 Performance: 804.791 ns/day 0.030 hours/ns 46.574 steps/s 2023-02-23 20:38:56,675 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 97.605 -23702 10698 -34400 -34400 3.0388 3.163 -0.39508 1.16e+05 2023-02-23 20:39:05,915 INFO [main.py:643]
{rank 0/140} MD step = 44500 step time: 00:00:00.018242 Performance: 804.940 ns/day 0.030 hours/ns 46.582 steps/s 2023-02-23 20:39:06,785 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 100.3 -23170 10993 -34163 -34163 3.0525 3.1661 -0.39751 1.1733e+05 2023-02-23 20:39:16,322 INFO [main.py:643]
{rank 0/140} MD step = 45000 step time: 00:00:00.018152 Performance: 805.212 ns/day 0.030 hours/ns 46.598 steps/s 2023-02-23 20:39:17,877 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 100.74 -23427 11041 -34468 -34468 3.0652 3.1699 -0.39846 1.186e+05 2023-02-23 20:39:27,083 INFO [main.py:643]
{rank 0/140} MD step = 45500 step time: 00:00:00.018221 Performance: 805.186 ns/day 0.030 hours/ns 46.596 steps/s 2023-02-23 20:39:28,258 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 100.18 -23464 10980 -34444 -34444 3.072 3.1863 -0.39574 1.1989e+05 2023-02-23 20:39:37,455 INFO [main.py:643]
{rank 0/140} MD step = 46000 step time: 00:00:00.018087 Performance: 805.479 ns/day 0.030 hours/ns 46.613 steps/s 2023-02-23 20:39:39,079 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 101.14 -23170 11085 -34255 -34255 3.0808 3.1964 -0.39974 1.2125e+05 2023-02-23 20:39:48,614 INFO [main.py:643]
{rank 0/140} MD step = 46500 step time: 00:00:00.018188 Performance: 805.130 ns/day 0.030 hours/ns 46.593 steps/s 2023-02-23 20:39:49,412 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 98.991 -23453 10850 -34302 -34302 3.0886 3.2047 -0.39949 1.225e+05 2023-02-23 20:39:59,304 INFO [main.py:643]
{rank 0/140} MD step = 47000 step time: 00:00:00.018205 Performance: 805.163 ns/day 0.030 hours/ns 46.595 steps/s 2023-02-23 20:40:01,024 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 100.65 -23064 11031 -34096 -34096 3.1016 3.2119 -0.40307 1.2376e+05 2023-02-23 20:40:10,230 INFO [main.py:643]
{rank 0/140} MD step = 47500 step time: 00:00:00.018182 Performance: 805.009 ns/day 0.030 hours/ns 46.586 steps/s 2023-02-23 20:40:11,286 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 98.801 -23760 10829 -34589 -34589 3.1156 3.2224 -0.40245 1.2507e+05 2023-02-23 20:40:21,285 INFO [main.py:643]
{rank 0/140} MD step = 48000 step time: 00:00:00.018098 Performance: 804.757 ns/day 0.030 hours/ns 46.572 steps/s 2023-02-23 20:40:22,961 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 100.9 -23385 11059 -34444 -34444 3.129 3.2286 -0.39989 1.2645e+05 2023-02-23 20:40:32,134 INFO [main.py:643]
{rank 0/140} MD step = 48500 step time: 00:00:00.018176 Performance: 804.670 ns/day 0.030 hours/ns 46.567 steps/s 2023-02-23 20:40:33,543 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 100.91 -23303 11060 -34363 -34363 3.1381 3.2416 -0.4074 1.2782e+05 2023-02-23 20:40:42,962 INFO [main.py:643]
{rank 0/140} MD step = 49000 step time: 00:00:00.018238 Performance: 804.600 ns/day 0.030 hours/ns 46.563 steps/s 2023-02-23 20:40:44,602 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 99.3 -23488 10883 -34371 -34371 3.1492 3.2468 -0.40878 1.2914e+05 2023-02-23 20:40:53,786 INFO [main.py:643]
{rank 0/140} MD step = 49500 step time: 00:00:00.018202 Performance: 804.536 ns/day 0.030 hours/ns 46.559 steps/s 2023-02-23 20:40:55,199 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 100.51 -23421 11016 -34437 -34437 3.1606 3.2568 -0.40954 1.3056e+05 2023-02-23 20:41:04,467 INFO [main.py:643]
{rank 0/140} MD step = 50000 step time: 00:00:00.018212 Performance: 804.579 ns/day 0.030 hours/ns 46.561 steps/s 2023-02-23 20:41:08,033 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 101.54 -23287 11129 -34416 -34416 3.1681 3.2651 -0.40922 1.3189e+05 2023-02-23 20:41:28,775 INFO [main.py:643]
{rank 0/140} MD step = 50500 step time: 00:00:00.018219 Performance: 794.637 ns/day 0.030 hours/ns 45.986 steps/s 2023-02-23 20:41:34,426 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 100.82 -23330 11051 -34381 -34381 3.1739 3.2752 -0.40959 1.3322e+05 2023-02-23 20:41:45,215 INFO [main.py:643]
{rank 0/140} MD step = 51000 step time: 00:00:00.018178 Performance: 790.669 ns/day 0.030 hours/ns 45.756 steps/s 2023-02-23 20:41:47,109 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 100.46 -23262 11011 -34272 -34272 3.176 3.287 -0.41298 1.3453e+05 2023-02-23 20:41:56,632 INFO [main.py:643]
{rank 0/140} MD step = 51500 step time: 00:00:00.018164 Performance: 790.325 ns/day 0.030 hours/ns 45.736 steps/s 2023-02-23 20:41:59,000 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 99.544 -23425 10910 -34335 -34335 3.1826 3.2985 -0.41271 1.3575e+05 2023-02-23 20:42:08,159 INFO [main.py:643]
{rank 0/140} MD step = 52000 step time: 00:00:00.018312 Performance: 789.912 ns/day 0.030 hours/ns 45.712 steps/s 2023-02-23 20:42:09,233 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 99.473 -23349 10902 -34251 -34251 3.1961 3.3057 -0.41402 1.3716e+05 2023-02-23 20:42:19,258 INFO [main.py:643]
{rank 0/140} MD step = 52500 step time: 00:00:00.018304 Performance: 789.801 ns/day 0.030 hours/ns 45.706 steps/s 2023-02-23 20:42:20,980 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 99.825 -23301 10941 -34242 -34242 3.2098 3.3108 -0.41641 1.3839e+05 2023-02-23 20:42:30,606 INFO [main.py:643]
{rank 0/140} MD step = 53000 step time: 00:00:00.018102 Performance: 789.522 ns/day 0.030 hours/ns 45.690 steps/s 2023-02-23 20:42:32,424 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 99.551 -23484 10911 -34395 -34395 3.2192 3.3222 -0.4161 1.3966e+05 2023-02-23 20:42:41,589 INFO [main.py:643]
{rank 0/140} MD step = 53500 step time: 00:00:00.018093 Performance: 789.496 ns/day 0.030 hours/ns 45.688 steps/s 2023-02-23 20:42:43,426 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 99.368 -23512 10891 -34403 -34403 3.2243 3.3285 -0.41762 1.4104e+05 2023-02-23 20:42:52,615 INFO [main.py:643]
{rank 0/140} MD step = 54000 step time: 00:00:00.019060 Performance: 789.441 ns/day 0.030 hours/ns 45.685 steps/s 2023-02-23 20:42:53,748 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 99.941 -23232 10954 -34185 -34185 3.2296 3.3386 -0.41772 1.4243e+05 2023-02-23 20:43:03,788 INFO [main.py:643]
{rank 0/140} MD step = 54500 step time: 00:00:00.018161 Performance: 789.290 ns/day 0.030 hours/ns 45.677 steps/s 2023-02-23 20:43:05,313 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 99.458 -23282 10901 -34183 -34183 3.2365 3.3506 -0.42202 1.4369e+05 2023-02-23 20:43:14,513 INFO [main.py:643]
{rank 0/140} MD step = 55000 step time: 00:00:00.018193 Performance: 789.435 ns/day 0.030 hours/ns 45.685 steps/s 2023-02-23 20:43:15,746 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 100.13 -23442 10974 -34415 -34415 3.2475 3.361 -0.42805 1.4498e+05 2023-02-23 20:43:25,693 INFO [main.py:643]
{rank 0/140} MD step = 55500 step time: 00:00:00.018402 Performance: 789.282 ns/day 0.030 hours/ns 45.676 steps/s 2023-02-23 20:43:28,163 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 100.62 -23072 11028 -34100 -34100 3.2519 3.3689 -0.4294 1.4637e+05 2023-02-23 20:43:37,432 INFO [main.py:643]
{rank 0/140} MD step = 56000 step time: 00:00:00.018138 Performance: 788.772 ns/day 0.030 hours/ns 45.647 steps/s 2023-02-23 20:43:44,127 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 99.474 -23175 10902 -34078 -34078 3.2563 3.3853 -0.43201 1.4765e+05 2023-02-23 20:43:53,276 INFO [main.py:643]
{rank 0/140} MD step = 56500 step time: 00:00:00.018202 Performance: 785.668 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-23 20:43:54,182 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 102.04 -23229 11184 -34413 -34413 3.2677 3.3953 -0.43478 1.4904e+05 2023-02-23 20:44:04,374 INFO [main.py:643]
{rank 0/140} MD step = 57000 step time: 00:00:00.018282 Performance: 785.605 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-23 20:44:05,961 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 11400 101.27 -22982 11099 -34081 -34081 3.272 3.405 -0.43413 1.5038e+05 2023-02-23 20:44:15,241 INFO [main.py:643]
{rank 0/140} MD step = 57500 step time: 00:00:00.018304 Performance: 785.687 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-23 20:44:16,784 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 99.197 -23714 10872 -34586 -34586 3.2802 3.4164 -0.43583 1.5161e+05 2023-02-23 20:44:25,967 INFO [main.py:643]
{rank 0/140} MD step = 58000 step time: 00:00:00.018148 Performance: 785.853 ns/day 0.031 hours/ns 45.478 steps/s 2023-02-23 20:44:27,575 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 100.27 -23498 10989 -34487 -34487 3.2842 3.4286 -0.43305 1.5289e+05 2023-02-23 20:44:36,731 INFO [main.py:643]
{rank 0/140} MD step = 58500 step time: 00:00:00.018176 Performance: 785.994 ns/day 0.031 hours/ns 45.486 steps/s 2023-02-23 20:44:38,319 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 99.475 -23448 10903 -34350 -34350 3.2944 3.4444 -0.43301 1.5421e+05 2023-02-23 20:44:47,550 INFO [main.py:643]
{rank 0/140} MD step = 59000 step time: 00:00:00.018154 Performance: 786.099 ns/day 0.031 hours/ns 45.492 steps/s 2023-02-23 20:44:48,463 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 97.923 -23666 10732 -34399 -34399 3.2991 3.4569 -0.43432 1.5559e+05 2023-02-23 20:44:58,328 INFO [main.py:643]
{rank 0/140} MD step = 59500 step time: 00:00:00.018351 Performance: 786.227 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-23 20:44:59,590 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 101.43 -23169 11117 -34286 -34286 3.3074 3.4688 -0.43357 1.5702e+05 2023-02-23 20:45:08,899 INFO [main.py:643]
{rank 0/140} MD step = 60000 step time: 00:00:00.018236 Performance: 786.477 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-23 20:45:10,547 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 98.029 -23822 10744 -34566 -34566 3.3082 3.4788 -0.4358 1.5834e+05 2023-02-23 20:45:19,823 INFO [main.py:643]
{rank 0/140} MD step = 60500 step time: 00:00:00.018093 Performance: 786.513 ns/day 0.031 hours/ns 45.516 steps/s 2023-02-23 20:45:21,452 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 98.44 -23503 10789 -34292 -34292 3.3142 3.4906 -0.4366 1.5967e+05 2023-02-23 20:45:30,641 INFO [main.py:643]
{rank 0/140} MD step = 61000 step time: 00:00:00.018246 Performance: 786.611 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-23 20:45:31,542 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 99.778 -23437 10936 -34372 -34372 3.3193 3.4965 -0.4357 1.6094e+05 2023-02-23 20:45:41,347 INFO [main.py:643]
{rank 0/140} MD step = 61500 step time: 00:00:00.018202 Performance: 786.773 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-23 20:45:42,541 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 99.394 -23504 10894 -34398 -34398 3.3229 3.5096 -0.43538 1.622e+05 2023-02-23 20:45:52,089 INFO [main.py:643]
{rank 0/140} MD step = 62000 step time: 00:00:00.018337 Performance: 786.912 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-23 20:45:53,751 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 99.928 -23256 10952 -34208 -34208 3.3235 3.5206 -0.44376 1.6349e+05 2023-02-23 20:46:02,976 INFO [main.py:643]
{rank 0/140} MD step = 62500 step time: 00:00:00.018281 Performance: 786.965 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-23 20:46:04,419 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 100.81 -23392 11049 -34441 -34441 3.3293 3.5327 -0.44583 1.6486e+05 2023-02-23 20:46:13,668 INFO [main.py:643]
{rank 0/140} MD step = 63000 step time: 00:00:00.018239 Performance: 787.128 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-23 20:46:14,763 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 99.18 -23562 10870 -34433 -34433 3.3341 3.5469 -0.443 1.6614e+05 2023-02-23 20:46:24,116 INFO [main.py:643]
{rank 0/140} MD step = 63500 step time: 00:00:00.018217 Performance: 787.426 ns/day 0.030 hours/ns 45.569 steps/s 2023-02-23 20:46:25,602 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 100.18 -23289 10980 -34268 -34268 3.3466 3.5592 -0.44418 1.674e+05 2023-02-23 20:46:34,771 INFO [main.py:643]
{rank 0/140} MD step = 64000 step time: 00:00:00.018201 Performance: 787.604 ns/day 0.030 hours/ns 45.579 steps/s 2023-02-23 20:46:36,018 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 99.509 -23548 10906 -34454 -34454 3.3509 3.5702 -0.44726 1.6875e+05 2023-02-23 20:46:45,420 INFO [main.py:643]
{rank 0/140} MD step = 64500 step time: 00:00:00.018313 Performance: 787.783 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-23 20:46:46,563 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 100.4 -23195 11004 -34199 -34199 3.3611 3.5853 -0.44838 1.7005e+05 2023-02-23 20:46:56,491 INFO [main.py:643]
{rank 0/140} MD step = 65000 step time: 00:00:00.018271 Performance: 787.726 ns/day 0.030 hours/ns 45.586 steps/s 2023-02-23 20:46:57,987 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 100.82 -23279 11050 -34329 -34329 3.3674 3.5941 -0.4477 1.7126e+05 2023-02-23 20:47:07,144 INFO [main.py:643]
{rank 0/140} MD step = 65500 step time: 00:00:00.018296 Performance: 787.899 ns/day 0.030 hours/ns 45.596 steps/s 2023-02-23 20:47:08,136 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 99.413 -23326 10896 -34222 -34222 3.3739 3.6024 -0.44804 1.7261e+05 2023-02-23 20:47:18,265 INFO [main.py:643]
{rank 0/140} MD step = 66000 step time: 00:00:00.018241 Performance: 787.814 ns/day 0.030 hours/ns 45.591 steps/s 2023-02-23 20:47:22,093 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 101.21 -23306 11092 -34398 -34398 3.3818 3.6163 -0.44202 1.7388e+05 2023-02-23 20:47:31,496 INFO [main.py:643]
{rank 0/140} MD step = 66500 step time: 00:00:00.018106 Performance: 786.594 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-23 20:47:32,384 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 100.74 -23281 11041 -34322 -34322 3.3941 3.6267 -0.43902 1.7518e+05 2023-02-23 20:47:42,428 INFO [main.py:643]
{rank 0/140} MD step = 67000 step time: 00:00:00.018220 Performance: 786.621 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-23 20:47:43,875 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 100.26 -23266 10988 -34254 -34254 3.4077 3.6385 -0.43741 1.765e+05 2023-02-23 20:47:53,512 INFO [main.py:643]
{rank 0/140} MD step = 67500 step time: 00:00:00.018356 Performance: 786.568 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-23 20:47:54,946 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 98.327 -23608 10777 -34385 -34385 3.4222 3.6497 -0.43827 1.7779e+05 2023-02-23 20:48:04,462 INFO [main.py:643]
{rank 0/140} MD step = 68000 step time: 00:00:00.020361 Performance: 786.586 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-23 20:48:06,674 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 101.39 -23216 11112 -34328 -34328 3.4369 3.666 -0.44036 1.7907e+05 2023-02-23 20:48:15,838 INFO [main.py:643]
{rank 0/140} MD step = 68500 step time: 00:00:00.018326 Performance: 786.381 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-23 20:48:16,513 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 100.54 -23388 11019 -34408 -34408 3.4531 3.6792 -0.44458 1.803e+05 2023-02-23 20:48:26,427 INFO [main.py:643]
{rank 0/140} MD step = 69000 step time: 00:00:00.018159 Performance: 786.588 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-23 20:48:28,100 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 100.71 -23218 11038 -34256 -34256 3.4704 3.6954 -0.4497 1.817e+05 2023-02-23 20:48:37,417 INFO [main.py:643]
{rank 0/140} MD step = 69500 step time: 00:00:00.018225 Performance: 786.585 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-23 20:48:40,297 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 98.635 -23491 10810 -34302 -34302 3.4817 3.7087 -0.4526 1.83e+05 2023-02-23 20:48:49,498 INFO [main.py:643]
{rank 0/140} MD step = 70000 step time: 00:00:00.018213 Performance: 786.024 ns/day 0.031 hours/ns 45.488 steps/s 2023-02-23 20:48:50,827 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 100.62 -23234 11028 -34262 -34262 3.4941 3.7201 -0.4534 1.8429e+05 2023-02-23 20:49:00,191 INFO [main.py:643]
{rank 0/140} MD step = 70500 step time: 00:00:00.018231 Performance: 786.176 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-23 20:49:01,442 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 99.335 -23556 10887 -34443 -34443 3.5089 3.7304 -0.45339 1.8561e+05 2023-02-23 20:49:11,634 INFO [main.py:643]
{rank 0/140} MD step = 71000 step time: 00:00:00.018266 Performance: 785.948 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-23 20:49:13,422 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 101.1 -23246 11081 -34327 -34327 3.5262 3.7437 -0.45031 1.87e+05 2023-02-23 20:49:22,561 INFO [main.py:643]
{rank 0/140} MD step = 71500 step time: 00:00:00.018278 Performance: 785.981 ns/day 0.031 hours/ns 45.485 steps/s 2023-02-23 20:49:24,298 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 99.281 -23457 10881 -34338 -34338 3.542 3.7521 -0.4531 1.8826e+05 2023-02-23 20:49:33,439 INFO [main.py:643]
{rank 0/140} MD step = 72000 step time: 00:00:00.018229 Performance: 786.038 ns/day 0.031 hours/ns 45.488 steps/s 2023-02-23 20:49:34,999 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 100.79 -23227 11047 -34274 -34274 3.5583 3.7634 -0.45523 1.8963e+05 2023-02-23 20:49:44,269 INFO [main.py:643]
{rank 0/140} MD step = 72500 step time: 00:00:00.018327 Performance: 786.118 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-23 20:49:45,742 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 100.3 -23188 10993 -34181 -34181 3.5704 3.7832 -0.45152 1.9098e+05 2023-02-23 20:49:54,885 INFO [main.py:643]
{rank 0/140} MD step = 73000 step time: 00:00:00.018170 Performance: 786.301 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-23 20:49:56,150 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 102.23 -23123 11205 -34328 -34328 3.5843 3.7973 -0.45284 1.9237e+05 2023-02-23 20:50:05,279 INFO [main.py:643]
{rank 0/140} MD step = 73500 step time: 00:00:00.018357 Performance: 786.590 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-23 20:50:07,147 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 101.18 -23159 11089 -34248 -34248 3.5971 3.8111 -0.4518 1.9379e+05 2023-02-23 20:50:16,294 INFO [main.py:643]
{rank 0/140} MD step = 74000 step time: 00:00:00.018233 Performance: 786.575 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-23 20:50:17,671 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 99.224 -23581 10875 -34456 -34456 3.6115 3.8238 -0.45584 1.9503e+05 2023-02-23 20:50:26,863 INFO [main.py:643]
{rank 0/140} MD step = 74500 step time: 00:00:00.018221 Performance: 786.775 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-23 20:50:27,792 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 98.715 -23414 10819 -34233 -34233 3.6237 3.8351 -0.45544 1.9636e+05 2023-02-23 20:50:37,813 INFO [main.py:643]
{rank 0/140} MD step = 75000 step time: 00:00:00.018246 Performance: 786.790 ns/day 0.031 hours/ns 45.532 steps/s 2023-02-23 20:50:39,310 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 100.7 -23502 11036 -34539 -34539 3.6366 3.8467 -0.45399 1.9765e+05 2023-02-23 20:50:48,558 INFO [main.py:643]
{rank 0/140} MD step = 75500 step time: 00:00:00.019159 Performance: 786.902 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-23 20:50:50,058 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 99.838 -23491 10942 -34433 -34433 3.6506 3.8563 -0.45291 1.9906e+05 2023-02-23 20:50:59,251 INFO [main.py:643]
{rank 0/140} MD step = 76000 step time: 00:00:00.018260 Performance: 787.038 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-23 20:51:00,892 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 98.275 -23349 10771 -34120 -34120 3.666 3.8668 -0.44974 2.0046e+05 2023-02-23 20:51:10,069 INFO [main.py:643]
{rank 0/140} MD step = 76500 step time: 00:00:00.018333 Performance: 787.112 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-23 20:51:11,160 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 98.917 -23442 10841 -34283 -34283 3.6789 3.876 -0.45544 2.018e+05 2023-02-23 20:51:20,645 INFO [main.py:643]
{rank 0/140} MD step = 77000 step time: 00:00:00.018181 Performance: 787.299 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-23 20:51:22,093 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 98.954 -23161 10845 -34006 -34006 3.6871 3.8914 -0.45745 2.0316e+05 2023-02-23 20:51:31,286 INFO [main.py:643]
{rank 0/140} MD step = 77500 step time: 00:00:00.018260 Performance: 787.453 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-23 20:51:32,066 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 100.51 -23338 11016 -34354 -34354 3.701 3.9012 -0.45534 2.0441e+05 2023-02-23 20:51:41,891 INFO [main.py:643]
{rank 0/140} MD step = 78000 step time: 00:00:00.018274 Performance: 787.622 ns/day 0.030 hours/ns 45.580 steps/s 2023-02-23 20:51:43,342 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 101.87 -23214 11165 -34379 -34379 3.7161 3.9134 -0.45789 2.0575e+05 2023-02-23 20:51:52,555 INFO [main.py:643]
{rank 0/140} MD step = 78500 step time: 00:00:00.018180 Performance: 787.762 ns/day 0.030 hours/ns 45.588 steps/s 2023-02-23 20:51:54,024 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 100.69 -23394 11035 -34430 -34430 3.7316 3.924 -0.461 2.0704e+05 2023-02-23 20:52:03,206 INFO [main.py:643]
{rank 0/140} MD step = 79000 step time: 00:00:00.018303 Performance: 787.906 ns/day 0.030 hours/ns 45.596 steps/s 2023-02-23 20:52:04,019 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 100.8 -23340 11047 -34387 -34387 3.7434 3.9375 -0.46384 2.084e+05 2023-02-23 20:52:13,868 INFO [main.py:643]
{rank 0/140} MD step = 79500 step time: 00:00:00.018337 Performance: 788.044 ns/day 0.030 hours/ns 45.604 steps/s 2023-02-23 20:52:15,301 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 100.16 -23108 10978 -34086 -34086 3.7579 3.9506 -0.46534 2.0983e+05 2023-02-23 20:52:24,544 INFO [main.py:643]
{rank 0/140} MD step = 80000 step time: 00:00:00.018242 Performance: 788.173 ns/day 0.030 hours/ns 45.612 steps/s 2023-02-23 20:52:25,930 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 99.2 -23513 10872 -34386 -34386 3.7741 3.9573 -0.4677 2.1097e+05 2023-02-23 20:52:35,113 INFO [main.py:643]
{rank 0/140} MD step = 80500 step time: 00:00:00.018165 Performance: 788.349 ns/day 0.030 hours/ns 45.622 steps/s 2023-02-23 20:52:36,277 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 99.641 -23242 10921 -34163 -34163 3.789 3.9688 -0.46656 2.1236e+05 2023-02-23 20:52:45,570 INFO [main.py:643]
{rank 0/140} MD step = 81000 step time: 00:00:00.018205 Performance: 788.572 ns/day 0.030 hours/ns 45.635 steps/s 2023-02-23 20:52:46,661 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 99.666 -23485 10924 -34409 -34409 3.798 3.9826 -0.47306 2.1363e+05 2023-02-23 20:52:56,186 INFO [main.py:643]
{rank 0/140} MD step = 81500 step time: 00:00:00.018356 Performance: 788.722 ns/day 0.030 hours/ns 45.644 steps/s 2023-02-23 20:52:57,710 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 99.485 -23449 10904 -34353 -34353 3.8131 3.9981 -0.47834 2.1493e+05 2023-02-23 20:53:08,490 INFO [main.py:643]
{rank 0/140} MD step = 82000 step time: 00:00:00.018202 Performance: 788.130 ns/day 0.030 hours/ns 45.609 steps/s 2023-02-23 20:53:09,006 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 99.248 -23619 10878 -34497 -34497 3.8256 4.0095 -0.48217 2.1619e+05 2023-02-23 20:53:19,040 INFO [main.py:643]
{rank 0/140} MD step = 82500 step time: 00:00:00.023344 Performance: 788.310 ns/day 0.030 hours/ns 45.620 steps/s 2023-02-23 20:53:20,485 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 98.987 -23577 10849 -34426 -34426 3.8423 4.0224 -0.48385 2.1753e+05 2023-02-23 20:53:29,733 INFO [main.py:643]
{rank 0/140} MD step = 83000 step time: 00:00:00.018395 Performance: 788.426 ns/day 0.030 hours/ns 45.626 steps/s 2023-02-23 20:53:31,128 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 99.881 -23366 10947 -34313 -34313 3.8523 4.0335 -0.48483 2.1878e+05 2023-02-23 20:53:40,333 INFO [main.py:643]
{rank 0/140} MD step = 83500 step time: 00:00:00.018209 Performance: 788.580 ns/day 0.030 hours/ns 45.635 steps/s 2023-02-23 20:53:41,718 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 101.13 -23228 11084 -34312 -34312 3.8643 4.0462 -0.4856 2.2009e+05 2023-02-23 20:53:50,933 INFO [main.py:643]
{rank 0/140} MD step = 84000 step time: 00:00:00.018246 Performance: 788.733 ns/day 0.030 hours/ns 45.644 steps/s 2023-02-23 20:53:51,734 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 99.356 -23441 10890 -34330 -34330 3.8801 4.0568 -0.48568 2.2131e+05 2023-02-23 20:54:01,596 INFO [main.py:643]
{rank 0/140} MD step = 84500 step time: 00:00:00.018253 Performance: 788.857 ns/day 0.030 hours/ns 45.651 steps/s 2023-02-23 20:54:03,120 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 99.129 -23333 10865 -34197 -34197 3.8939 4.0651 -0.48808 2.2268e+05 2023-02-23 20:54:12,352 INFO [main.py:643]
{rank 0/140} MD step = 85000 step time: 00:00:00.018007 Performance: 788.940 ns/day 0.030 hours/ns 45.656 steps/s 2023-02-23 20:54:12,983 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 98.354 -23418 10780 -34198 -34198 3.9082 4.066 -0.48868 2.2395e+05 2023-02-23 20:54:22,702 INFO [main.py:643]
{rank 0/140} MD step = 85500 step time: 00:00:00.018191 Performance: 789.194 ns/day 0.030 hours/ns 45.671 steps/s 2023-02-23 20:54:24,010 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 100.02 -23360 10962 -34322 -34322 3.9224 4.0749 -0.48332 2.2519e+05 2023-02-23 20:54:33,490 INFO [main.py:643]
{rank 0/140} MD step = 86000 step time: 00:00:00.018328 Performance: 789.261 ns/day 0.030 hours/ns 45.675 steps/s 2023-02-23 20:54:34,887 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 100.48 -23315 11012 -34328 -34328 3.9309 4.0792 -0.48489 2.2648e+05 2023-02-23 20:54:44,062 INFO [main.py:643]
{rank 0/140} MD step = 86500 step time: 00:00:00.018166 Performance: 789.417 ns/day 0.030 hours/ns 45.684 steps/s 2023-02-23 20:54:44,907 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 99.543 -23288 10910 -34198 -34198 3.9387 4.0829 -0.48552 2.2771e+05 2023-02-23 20:54:54,682 INFO [main.py:643]
{rank 0/140} MD step = 87000 step time: 00:00:00.018084 Performance: 789.552 ns/day 0.030 hours/ns 45.692 steps/s 2023-02-23 20:54:55,698 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 98.649 -23499 10812 -34311 -34311 3.9474 4.094 -0.48997 2.2906e+05 2023-02-23 20:55:05,169 INFO [main.py:643]
{rank 0/140} MD step = 87500 step time: 00:00:00.019437 Performance: 789.740 ns/day 0.030 hours/ns 45.703 steps/s 2023-02-23 20:55:06,664 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 100.35 -23146 10998 -34144 -34144 3.955 4.1086 -0.49536 2.3044e+05 2023-02-23 20:55:15,932 INFO [main.py:643]
{rank 0/140} MD step = 88000 step time: 00:00:00.018107 Performance: 789.812 ns/day 0.030 hours/ns 45.707 steps/s 2023-02-23 20:55:18,762 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 100.99 -23124 11069 -34192 -34192 3.9694 4.1212 -0.49208 2.318e+05 2023-02-23 20:55:28,181 INFO [main.py:643]
{rank 0/140} MD step = 88500 step time: 00:00:00.018239 Performance: 789.278 ns/day 0.030 hours/ns 45.676 steps/s 2023-02-23 20:55:29,463 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 99.18 -23446 10870 -34316 -34316 3.978 4.1251 -0.49281 2.3315e+05 2023-02-23 20:55:38,635 INFO [main.py:643]
{rank 0/140} MD step = 89000 step time: 00:00:00.018226 Performance: 789.478 ns/day 0.030 hours/ns 45.687 steps/s 2023-02-23 20:55:40,188 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 99.257 -23530 10879 -34408 -34408 3.9872 4.1348 -0.49096 2.3447e+05 2023-02-23 20:55:49,743 INFO [main.py:643]
{rank 0/140} MD step = 89500 step time: 00:00:00.018229 Performance: 789.412 ns/day 0.030 hours/ns 45.684 steps/s 2023-02-23 20:55:51,389 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 99.394 -23544 10894 -34438 -34438 3.9964 4.1465 -0.49531 2.3583e+05 2023-02-23 20:56:01,046 INFO [main.py:643]
{rank 0/140} MD step = 90000 step time: 00:00:00.018256 Performance: 789.269 ns/day 0.030 hours/ns 45.675 steps/s 2023-02-23 20:56:02,179 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 98.796 -23459 10828 -34287 -34287 4.006 4.1577 -0.4957 2.3723e+05 2023-02-23 20:56:13,262 INFO [main.py:643]
{rank 0/140} MD step = 90500 step time: 00:00:00.018256 Performance: 788.763 ns/day 0.030 hours/ns 45.646 steps/s 2023-02-23 20:56:14,090 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 100.12 -23484 10974 -34457 -34457 4.0137 4.1724 -0.49563 2.3856e+05 2023-02-23 20:56:23,499 INFO [main.py:643]
{rank 0/140} MD step = 91000 step time: 00:00:00.018235 Performance: 789.047 ns/day 0.030 hours/ns 45.662 steps/s 2023-02-23 20:56:24,838 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 99.419 -23436 10896 -34332 -34332 4.0285 4.1856 -0.49743 2.3986e+05 2023-02-23 20:56:34,310 INFO [main.py:643]
{rank 0/140} MD step = 91500 step time: 00:00:00.018184 Performance: 789.102 ns/day 0.030 hours/ns 45.666 steps/s 2023-02-23 20:56:35,430 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 100.7 -23477 11037 -34514 -34514 4.0396 4.1969 -0.49725 2.412e+05 2023-02-23 20:56:44,877 INFO [main.py:643]
{rank 0/140} MD step = 92000 step time: 00:00:00.018255 Performance: 789.251 ns/day 0.030 hours/ns 45.674 steps/s 2023-02-23 20:56:46,091 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 100.13 -23402 10974 -34377 -34377 4.0524 4.208 -0.49618 2.4253e+05 2023-02-23 20:56:55,260 INFO [main.py:643]
{rank 0/140} MD step = 92500 step time: 00:00:00.018231 Performance: 789.471 ns/day 0.030 hours/ns 45.687 steps/s 2023-02-23 20:56:56,413 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 100.58 -23447 11024 -34470 -34470 4.0618 4.2186 -0.49943 2.4385e+05 2023-02-23 20:57:05,627 INFO [main.py:643]
{rank 0/140} MD step = 93000 step time: 00:00:00.018134 Performance: 789.695 ns/day 0.030 hours/ns 45.700 steps/s 2023-02-23 20:57:06,725 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 99.258 -23431 10879 -34310 -34310 4.0732 4.2315 -0.49982 2.451e+05 2023-02-23 20:57:16,069 INFO [main.py:643]
{rank 0/140} MD step = 93500 step time: 00:00:00.020875 Performance: 789.888 ns/day 0.030 hours/ns 45.711 steps/s 2023-02-23 20:57:16,680 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 99.775 -23327 10935 -34262 -34262 4.0819 4.2492 -0.49708 2.464e+05 2023-02-23 20:57:26,323 INFO [main.py:643]
{rank 0/140} MD step = 94000 step time: 00:00:00.018118 Performance: 790.151 ns/day 0.030 hours/ns 45.726 steps/s 2023-02-23 20:57:27,259 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 101.87 -23128 11165 -34293 -34293 4.0901 4.2598 -0.49923 2.4769e+05 2023-02-23 20:57:36,619 INFO [main.py:643]
{rank 0/140} MD step = 94500 step time: 00:00:00.018167 Performance: 790.395 ns/day 0.030 hours/ns 45.740 steps/s 2023-02-23 20:57:37,637 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 100.27 -23305 10990 -34295 -34295 4.101 4.2696 -0.49944 2.4891e+05 2023-02-23 20:57:46,919 INFO [main.py:643]
{rank 0/140} MD step = 95000 step time: 00:00:00.018166 Performance: 790.635 ns/day 0.030 hours/ns 45.754 steps/s 2023-02-23 20:57:48,173 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 99.127 -23290 10864 -34154 -34154 4.1081 4.2756 -0.50418 2.5021e+05 2023-02-23 20:57:57,313 INFO [main.py:643]
{rank 0/140} MD step = 95500 step time: 00:00:00.018290 Performance: 790.838 ns/day 0.030 hours/ns 45.766 steps/s 2023-02-23 20:57:58,722 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 100.51 -23277 11016 -34293 -34293 4.115 4.2833 -0.50473 2.5155e+05 2023-02-23 20:58:07,868 INFO [main.py:643]
{rank 0/140} MD step = 96000 step time: 00:00:00.018135 Performance: 790.977 ns/day 0.030 hours/ns 45.774 steps/s 2023-02-23 20:58:09,024 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 100.75 -23306 11043 -34349 -34349 4.1264 4.2918 -0.50624 2.5288e+05 2023-02-23 20:58:18,396 INFO [main.py:643]
{rank 0/140} MD step = 96500 step time: 00:00:00.018268 Performance: 791.126 ns/day 0.030 hours/ns 45.783 steps/s 2023-02-23 20:58:19,563 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 99.014 -23425 10852 -34277 -34277 4.1308 4.2956 -0.50664 2.5425e+05 2023-02-23 20:58:28,713 INFO [main.py:643]
{rank 0/140} MD step = 97000 step time: 00:00:00.018140 Performance: 791.351 ns/day 0.030 hours/ns 45.796 steps/s 2023-02-23 20:58:30,363 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 100.43 -23409 11007 -34416 -34416 4.1365 4.3018 -0.50603 2.5552e+05 2023-02-23 20:58:39,707 INFO [main.py:643]
{rank 0/140} MD step = 97500 step time: 00:00:00.018111 Performance: 791.323 ns/day 0.030 hours/ns 45.794 steps/s 2023-02-23 20:58:43,670 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 98.713 -23261 10819 -34080 -34080 4.1491 4.3117 -0.50595 2.5683e+05 2023-02-23 20:58:52,900 INFO [main.py:643]
{rank 0/140} MD step = 98000 step time: 00:00:00.018157 Performance: 790.483 ns/day 0.030 hours/ns 45.746 steps/s 2023-02-23 20:58:54,340 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 101.5 -23183 11125 -34308 -34308 4.1621 4.3222 -0.50436 2.581e+05 2023-02-23 20:59:03,541 INFO [main.py:643]
{rank 0/140} MD step = 98500 step time: 00:00:00.018161 Performance: 790.589 ns/day 0.030 hours/ns 45.752 steps/s 2023-02-23 20:59:04,182 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 100.46 -23223 11011 -34233 -34233 4.1707 4.3323 -0.50426 2.5949e+05 2023-02-23 20:59:13,932 INFO [main.py:643]
{rank 0/140} MD step = 99000 step time: 00:00:00.018296 Performance: 790.785 ns/day 0.030 hours/ns 45.763 steps/s 2023-02-23 20:59:14,878 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 100.4 -23174 11004 -34177 -34177 4.1786 4.3389 -0.50791 2.6081e+05 2023-02-23 20:59:24,261 INFO [main.py:643]
{rank 0/140} MD step = 99500 step time: 00:00:00.018222 Performance: 791.002 ns/day 0.030 hours/ns 45.776 steps/s 2023-02-23 20:59:25,387 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 101.61 -23121 11137 -34258 -34258 4.1809 4.3433 -0.50678 2.6211e+05 2023-02-23 20:59:34,548 INFO [main.py:643]
{rank 0/140} MD step = 100000 step time: 00:00:00.018167 Performance: 791.233 ns/day 0.030 hours/ns 45.789 steps/s 2023-02-23 20:59:35,706 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 100.85 -23397 11054 -34450 -34450 4.185 4.355 -0.50652 2.6338e+05 2023-02-23 20:59:44,944 INFO [main.py:643]
{rank 0/140} MD step = 100500 step time: 00:00:00.018027 Performance: 791.422 ns/day 0.030 hours/ns 45.800 steps/s 2023-02-23 20:59:45,928 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 99.818 -23289 10940 -34229 -34229 4.1842 4.3622 -0.50713 2.6477e+05 2023-02-23 20:59:55,228 INFO [main.py:643]
{rank 0/140} MD step = 101000 step time: 00:00:00.018184 Performance: 791.649 ns/day 0.030 hours/ns 45.813 steps/s 2023-02-23 20:59:56,443 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 100.23 -23419 10985 -34404 -34404 4.1904 4.3741 -0.50839 2.6598e+05 2023-02-23 21:00:05,618 INFO [main.py:643]
{rank 0/140} MD step = 101500 step time: 00:00:00.018184 Performance: 791.836 ns/day 0.030 hours/ns 45.824 steps/s 2023-02-23 21:00:06,800 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 100.1 -23390 10971 -34361 -34361 4.1965 4.3772 -0.50784 2.6734e+05 2023-02-23 21:00:15,945 INFO [main.py:643]
{rank 0/140} MD step = 102000 step time: 00:00:00.018235 Performance: 792.044 ns/day 0.030 hours/ns 45.836 steps/s 2023-02-23 21:00:16,921 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 99.033 -23625 10854 -34479 -34479 4.2 4.3802 -0.51012 2.686e+05 2023-02-23 21:00:26,239 INFO [main.py:643]
{rank 0/140} MD step = 102500 step time: 00:00:00.018198 Performance: 792.262 ns/day 0.030 hours/ns 45.848 steps/s 2023-02-23 21:00:27,196 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 100.65 -23215 11032 -34246 -34246 4.2036 4.3862 -0.51376 2.6992e+05 2023-02-23 21:00:36,754 INFO [main.py:643]
{rank 0/140} MD step = 103000 step time: 00:00:00.018174 Performance: 792.399 ns/day 0.030 hours/ns 45.856 steps/s 2023-02-23 21:00:37,788 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 99.385 -23472 10893 -34364 -34364 4.2052 4.3969 -0.51943 2.712e+05 2023-02-23 21:00:47,082 INFO [main.py:643]
{rank 0/140} MD step = 103500 step time: 00:00:00.018213 Performance: 792.601 ns/day 0.030 hours/ns 45.868 steps/s 2023-02-23 21:00:48,070 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 99.457 -23429 10901 -34329 -34329 4.2099 4.4043 -0.52145 2.7249e+05 2023-02-23 21:00:57,420 INFO [main.py:643]
{rank 0/140} MD step = 104000 step time: 00:00:00.018280 Performance: 792.798 ns/day 0.030 hours/ns 45.880 steps/s 2023-02-23 21:00:58,600 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 99.219 -23263 10874 -34138 -34138 4.2118 4.4127 -0.5222 2.7386e+05 2023-02-23 21:01:07,731 INFO [main.py:643]
{rank 0/140} MD step = 104500 step time: 00:00:00.018070 Performance: 793.003 ns/day 0.030 hours/ns 45.891 steps/s 2023-02-23 21:01:08,937 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 99.181 -23587 10870 -34457 -34457 4.2175 4.4176 -0.52277 2.7515e+05 2023-02-23 21:01:18,073 INFO [main.py:643]
{rank 0/140} MD step = 105000 step time: 00:00:00.019614 Performance: 793.194 ns/day 0.030 hours/ns 45.902 steps/s 2023-02-23 21:01:18,707 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 99.355 -23487 10889 -34377 -34377 4.2195 4.4241 -0.52903 2.7649e+05 2023-02-23 21:01:28,389 INFO [main.py:643]
{rank 0/140} MD step = 105500 step time: 00:00:00.018098 Performance: 793.394 ns/day 0.030 hours/ns 45.914 steps/s 2023-02-23 21:01:29,519 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 98.958 -23611 10846 -34456 -34456 4.2296 4.4316 -0.5329 2.7786e+05 2023-02-23 21:01:38,632 INFO [main.py:643]
{rank 0/140} MD step = 106000 step time: 00:00:00.018052 Performance: 793.616 ns/day 0.030 hours/ns 45.927 steps/s 2023-02-23 21:01:39,275 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 100.59 -23131 11025 -34155 -34155 4.2372 4.4346 -0.53858 2.7915e+05 2023-02-23 21:01:49,002 INFO [main.py:643]
{rank 0/140} MD step = 106500 step time: 00:00:00.018215 Performance: 793.793 ns/day 0.030 hours/ns 45.937 steps/s 2023-02-23 21:01:50,486 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 100.92 -23281 11061 -34342 -34342 4.2414 4.4385 -0.54258 2.8046e+05 2023-02-23 21:01:59,634 INFO [main.py:643]
{rank 0/140} MD step = 107000 step time: 00:00:00.018199 Performance: 793.879 ns/day 0.030 hours/ns 45.942 steps/s 2023-02-23 21:02:02,849 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 100.57 -23397 11023 -34420 -34420 4.247 4.4481 -0.54195 2.8174e+05 2023-02-23 21:02:12,009 INFO [main.py:643]
{rank 0/140} MD step = 107500 step time: 00:00:00.018172 Performance: 793.373 ns/day 0.030 hours/ns 45.913 steps/s 2023-02-23 21:02:16,872 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 100.31 -23123 10994 -34117 -34117 4.2519 4.4554 -0.54495 2.8309e+05 2023-02-23 21:02:26,299 INFO [main.py:643]
{rank 0/140} MD step = 108000 step time: 00:00:00.019675 Performance: 792.228 ns/day 0.030 hours/ns 45.847 steps/s 2023-02-23 21:02:28,077 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 99.836 -23645 10942 -34587 -34587 4.2557 4.4627 -0.54583 2.8431e+05 2023-02-23 21:02:37,528 INFO [main.py:643]
{rank 0/140} MD step = 108500 step time: 00:00:00.018167 Performance: 792.120 ns/day 0.030 hours/ns 45.840 steps/s 2023-02-23 21:02:38,300 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 100.68 -23376 11034 -34411 -34411 4.2654 4.4711 -0.54421 2.8562e+05 2023-02-23 21:02:48,118 INFO [main.py:643]
{rank 0/140} MD step = 109000 step time: 00:00:00.018048 Performance: 792.226 ns/day 0.030 hours/ns 45.846 steps/s 2023-02-23 21:02:50,314 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 100.13 -23300 10975 -34275 -34275 4.276 4.48 -0.5458 2.8693e+05 2023-02-23 21:02:59,432 INFO [main.py:643]
{rank 0/140} MD step = 109500 step time: 00:00:00.018262 Performance: 792.091 ns/day 0.030 hours/ns 45.839 steps/s 2023-02-23 21:03:01,725 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 98.914 -23449 10841 -34290 -34290 4.291 4.4833 -0.55171 2.8832e+05 2023-02-23 21:03:10,927 INFO [main.py:643]
{rank 0/140} MD step = 110000 step time: 00:00:00.018221 Performance: 791.897 ns/day 0.030 hours/ns 45.827 steps/s 2023-02-23 21:03:12,323 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 98.77 -23362 10825 -34187 -34187 4.3032 4.4848 -0.5531 2.897e+05 2023-02-23 21:03:22,410 INFO [main.py:643]
{rank 0/140} MD step = 110500 step time: 00:00:00.018120 Performance: 791.709 ns/day 0.030 hours/ns 45.816 steps/s 2023-02-23 21:03:24,027 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 99.31 -23314 10884 -34198 -34198 4.3172 4.4911 -0.55366 2.9103e+05 2023-02-23 21:03:33,265 INFO [main.py:643]
{rank 0/140} MD step = 111000 step time: 00:00:00.018342 Performance: 791.728 ns/day 0.030 hours/ns 45.818 steps/s 2023-02-23 21:03:34,596 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 100.06 -23385 10966 -34351 -34351 4.3333 4.499 -0.55695 2.9229e+05 2023-02-23 21:03:44,123 INFO [main.py:643]
{rank 0/140} MD step = 111500 step time: 00:00:00.018108 Performance: 791.746 ns/day 0.030 hours/ns 45.819 steps/s 2023-02-23 21:03:45,058 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 100.25 -23338 10988 -34326 -34326 4.3429 4.5043 -0.56016 2.9358e+05 2023-02-23 21:03:54,894 INFO [main.py:643]
{rank 0/140} MD step = 112000 step time: 00:00:00.018291 Performance: 791.792 ns/day 0.030 hours/ns 45.821 steps/s 2023-02-23 21:03:56,499 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 99.966 -23397 10956 -34353 -34353 4.3553 4.5152 -0.56158 2.9493e+05 2023-02-23 21:04:05,945 INFO [main.py:643]
{rank 0/140} MD step = 112500 step time: 00:00:00.018178 Performance: 791.747 ns/day 0.030 hours/ns 45.819 steps/s 2023-02-23 21:04:07,713 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 99.578 -23542 10914 -34456 -34456 4.3624 4.5237 -0.56815 2.9623e+05 2023-02-23 21:04:16,983 INFO [main.py:643]
{rank 0/140} MD step = 113000 step time: 00:00:00.018177 Performance: 791.706 ns/day 0.030 hours/ns 45.816 steps/s 2023-02-23 21:04:18,848 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 100.1 -23412 10971 -34382 -34382 4.3766 4.5349 -0.56927 2.9749e+05 2023-02-23 21:04:28,027 INFO [main.py:643]
{rank 0/140} MD step = 113500 step time: 00:00:00.018118 Performance: 791.664 ns/day 0.030 hours/ns 45.814 steps/s 2023-02-23 21:04:28,707 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 98.389 -23649 10784 -34432 -34432 4.3928 4.5408 -0.57392 2.9883e+05 2023-02-23 21:04:38,569 INFO [main.py:643]
{rank 0/140} MD step = 114000 step time: 00:00:00.018136 Performance: 791.783 ns/day 0.030 hours/ns 45.821 steps/s 2023-02-23 21:04:39,733 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 100.36 -23336 11000 -34335 -34335 4.4016 4.5484 -0.58215 3.0033e+05 2023-02-23 21:04:49,218 INFO [main.py:643]
{rank 0/140} MD step = 114500 step time: 00:00:00.018314 Performance: 791.866 ns/day 0.030 hours/ns 45.826 steps/s 2023-02-23 21:04:50,575 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 99.964 -23565 10956 -34521 -34521 4.4155 4.556 -0.58291 3.0158e+05 2023-02-23 21:05:00,197 INFO [main.py:643]
{rank 0/140} MD step = 115000 step time: 00:00:00.018141 Performance: 791.845 ns/day 0.030 hours/ns 45.824 steps/s 2023-02-23 21:05:02,919 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 98.122 -23320 10754 -34074 -34074 4.43 4.5665 -0.58474 3.0293e+05 2023-02-23 21:05:12,096 INFO [main.py:643]
{rank 0/140} MD step = 115500 step time: 00:00:00.018101 Performance: 791.534 ns/day 0.030 hours/ns 45.806 steps/s 2023-02-23 21:05:15,050 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 99.648 -23380 10922 -34302 -34302 4.4429 4.5824 -0.58687 3.0417e+05 2023-02-23 21:05:24,398 INFO [main.py:643]
{rank 0/140} MD step = 116000 step time: 00:00:00.018242 Performance: 791.101 ns/day 0.030 hours/ns 45.781 steps/s 2023-02-23 21:05:26,047 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 100.5 -23275 11015 -34290 -34290 4.4583 4.5956 -0.59281 3.0555e+05 2023-02-23 21:05:35,235 INFO [main.py:643]
{rank 0/140} MD step = 116500 step time: 00:00:00.018196 Performance: 791.128 ns/day 0.030 hours/ns 45.783 steps/s 2023-02-23 21:05:41,221 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 98.885 -23532 10838 -34370 -34370 4.4684 4.6093 -0.59402 3.0669e+05 2023-02-23 21:05:50,487 INFO [main.py:643]
{rank 0/140} MD step = 117000 step time: 00:00:00.018105 Performance: 789.789 ns/day 0.030 hours/ns 45.705 steps/s 2023-02-23 21:05:52,305 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 99.839 -23301 10943 -34243 -34243 4.4807 4.628 -0.59396 3.0802e+05 2023-02-23 21:06:02,854 INFO [main.py:643]
{rank 0/140} MD step = 117500 step time: 00:00:00.018287 Performance: 789.351 ns/day 0.030 hours/ns 45.680 steps/s 2023-02-23 21:06:04,152 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 101.09 -23307 11079 -34387 -34387 4.4943 4.6372 -0.59588 3.0925e+05 2023-02-23 21:06:13,513 INFO [main.py:643]
{rank 0/140} MD step = 118000 step time: 00:00:00.018193 Performance: 789.439 ns/day 0.030 hours/ns 45.685 steps/s 2023-02-23 21:06:15,032 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 99.887 -23311 10948 -34259 -34259 4.5076 4.6465 -0.59649 3.1059e+05 2023-02-23 21:06:24,237 INFO [main.py:643]
{rank 0/140} MD step = 118500 step time: 00:00:00.018199 Performance: 789.506 ns/day 0.030 hours/ns 45.689 steps/s 2023-02-23 21:06:25,589 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 100.49 -23401 11014 -34414 -34414 4.5205 4.654 -0.60097 3.1202e+05 2023-02-23 21:06:34,915 INFO [main.py:643]
{rank 0/140} MD step = 119000 step time: 00:00:00.018168 Performance: 789.586 ns/day 0.030 hours/ns 45.694 steps/s 2023-02-23 21:06:36,397 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 99.867 -23477 10946 -34422 -34422 4.5298 4.6617 -0.60255 3.1331e+05 2023-02-23 21:06:45,519 INFO [main.py:643]
{rank 0/140} MD step = 119500 step time: 00:00:00.018047 Performance: 789.688 ns/day 0.030 hours/ns 45.700 steps/s 2023-02-23 21:06:47,242 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 100.15 -23277 10977 -34254 -34254 4.5447 4.6724 -0.60605 3.1469e+05 2023-02-23 21:06:56,419 INFO [main.py:643]
{rank 0/140} MD step = 120000 step time: 00:00:00.018039 Performance: 789.701 ns/day 0.030 hours/ns 45.700 steps/s 2023-02-23 21:06:57,753 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 99.468 -23561 10902 -34463 -34463 4.5616 4.6781 -0.60405 3.1594e+05 2023-02-23 21:07:07,791 INFO [main.py:643]
{rank 0/140} MD step = 120500 step time: 00:00:00.019759 Performance: 789.572 ns/day 0.030 hours/ns 45.693 steps/s 2023-02-23 21:07:09,288 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 99.118 -23375 10863 -34239 -34239 4.5697 4.6854 -0.6047 3.1729e+05 2023-02-23 21:07:19,822 INFO [main.py:643]
{rank 0/140} MD step = 121000 step time: 00:00:00.020872 Performance: 789.247 ns/day 0.030 hours/ns 45.674 steps/s 2023-02-23 21:07:21,156 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 100.86 -23132 11054 -34187 -34187 4.5796 4.6906 -0.6051 3.1859e+05 2023-02-23 21:07:31,783 INFO [main.py:643]
{rank 0/140} MD step = 121500 step time: 00:00:00.020821 Performance: 788.946 ns/day 0.030 hours/ns 45.657 steps/s 2023-02-23 21:07:32,896 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 99.823 -23301 10941 -34242 -34242 4.5889 4.6959 -0.60642 3.1988e+05 2023-02-23 21:07:43,566 INFO [main.py:643]
{rank 0/140} MD step = 122000 step time: 00:00:00.020883 Performance: 788.701 ns/day 0.030 hours/ns 45.642 steps/s 2023-02-23 21:07:44,608 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 101.17 -23161 11088 -34249 -34249 4.5974 4.7078 -0.61024 3.2124e+05 2023-02-23 21:07:55,226 INFO [main.py:643]
{rank 0/140} MD step = 122500 step time: 00:00:00.021037 Performance: 788.494 ns/day 0.030 hours/ns 45.630 steps/s 2023-02-23 21:07:57,393 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 99.856 -23398 10944 -34342 -34342 4.6162 4.7152 -0.6099 3.2256e+05 2023-02-23 21:08:08,122 INFO [main.py:643]
{rank 0/140} MD step = 123000 step time: 00:00:00.020897 Performance: 787.927 ns/day 0.030 hours/ns 45.598 steps/s 2023-02-23 21:08:10,257 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 100.35 -23473 10999 -34472 -34472 4.6301 4.7197 -0.61194 3.2399e+05 2023-02-23 21:08:20,956 INFO [main.py:643]
{rank 0/140} MD step = 123500 step time: 00:00:00.020868 Performance: 787.384 ns/day 0.030 hours/ns 45.566 steps/s 2023-02-23 21:08:22,749 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 99.881 -23663 10947 -34610 -34610 4.646 4.719 -0.61386 3.2524e+05 2023-02-23 21:08:33,414 INFO [main.py:643]
{rank 0/140} MD step = 124000 step time: 00:00:00.021754 Performance: 786.955 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-23 21:08:34,642 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 99.431 -23409 10898 -34307 -34307 4.6533 4.7302 -0.61465 3.2654e+05 2023-02-23 21:08:46,041 INFO [main.py:643]
{rank 0/140} MD step = 124500 step time: 00:00:00.023799 Performance: 786.480 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-23 21:08:47,995 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 101.19 -23339 11090 -34429 -34429 4.6632 4.7341 -0.61954 3.2789e+05 2023-02-23 21:08:58,885 INFO [main.py:643]
{rank 0/140} MD step = 125000 step time: 00:00:00.021112 Performance: 785.949 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-23 21:09:02,225 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 101.38 -23240 11111 -34351 -34351 4.6745 4.7361 -0.62228 3.2925e+05 2023-02-23 21:09:12,910 INFO [main.py:643]
{rank 0/140} MD step = 125500 step time: 00:00:00.022353 Performance: 785.086 ns/day 0.031 hours/ns 45.433 steps/s 2023-02-23 21:09:15,048 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 98.828 -23592 10832 -34423 -34423 4.6875 4.7388 -0.6251 3.3056e+05 2023-02-23 21:09:24,259 INFO [main.py:643]
{rank 0/140} MD step = 126000 step time: 00:00:00.018158 Performance: 784.989 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-23 21:09:25,981 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 102.06 -23205 11186 -34391 -34391 4.7008 4.7439 -0.62848 3.3196e+05 2023-02-23 21:09:35,401 INFO [main.py:643]
{rank 0/140} MD step = 126500 step time: 00:00:00.018178 Performance: 784.951 ns/day 0.031 hours/ns 45.425 steps/s 2023-02-23 21:09:37,674 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 100.25 -23428 10987 -34415 -34415 4.7202 4.7491 -0.63096 3.3327e+05 2023-02-23 21:09:46,998 INFO [main.py:643]
{rank 0/140} MD step = 127000 step time: 00:00:00.018249 Performance: 784.785 ns/day 0.031 hours/ns 45.416 steps/s 2023-02-23 21:09:48,736 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 100.45 -23259 11009 -34268 -34268 4.7295 4.7586 -0.63046 3.3462e+05 2023-02-23 21:09:57,899 INFO [main.py:643]
{rank 0/140} MD step = 127500 step time: 00:00:00.018164 Performance: 784.815 ns/day 0.031 hours/ns 45.418 steps/s 2023-02-23 21:09:59,026 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 99.414 -23301 10896 -34197 -34197 4.7385 4.7657 -0.63522 3.3595e+05 2023-02-23 21:10:09,039 INFO [main.py:643]
{rank 0/140} MD step = 128000 step time: 00:00:00.018219 Performance: 784.779 ns/day 0.031 hours/ns 45.415 steps/s 2023-02-23 21:10:10,714 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 100 -23268 10960 -34228 -34228 4.7535 4.7694 -0.63668 3.3727e+05 2023-02-23 21:10:20,097 INFO [main.py:643]
{rank 0/140} MD step = 128500 step time: 00:00:00.018197 Performance: 784.765 ns/day 0.031 hours/ns 45.415 steps/s 2023-02-23 21:10:21,930 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 99.093 -23470 10861 -34331 -34331 4.7679 4.7748 -0.63978 3.3855e+05 2023-02-23 21:10:31,496 INFO [main.py:643]
{rank 0/140} MD step = 129000 step time: 00:00:00.018164 Performance: 784.658 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-23 21:10:33,007 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 100.22 -23359 10984 -34343 -34343 4.7777 4.7786 -0.63752 3.3989e+05 2023-02-23 21:10:42,724 INFO [main.py:643]
{rank 0/140} MD step = 129500 step time: 00:00:00.018285 Performance: 784.598 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-23 21:10:44,397 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 99.541 -23490 10910 -34400 -34400 4.7872 4.7876 -0.63752 3.4124e+05 2023-02-23 21:10:53,961 INFO [main.py:643]
{rank 0/140} MD step = 130000 step time: 00:00:00.018282 Performance: 784.536 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-23 21:10:55,771 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 101.46 -23237 11120 -34357 -34357 4.8016 4.7934 -0.63381 3.4257e+05 2023-02-23 21:11:06,406 INFO [main.py:643]
{rank 0/140} MD step = 130500 step time: 00:00:00.018106 Performance: 784.146 ns/day 0.031 hours/ns 45.379 steps/s 2023-02-23 21:11:07,727 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 100.92 -23559 11061 -34620 -34620 4.8206 4.797 -0.63592 3.439e+05 2023-02-23 21:11:17,665 INFO [main.py:643]
{rank 0/140} MD step = 131000 step time: 00:00:00.018150 Performance: 784.080 ns/day 0.031 hours/ns 45.375 steps/s 2023-02-23 21:11:20,131 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 101.44 -23279 11118 -34397 -34397 4.8371 4.8035 -0.63937 3.4521e+05 2023-02-23 21:11:29,288 INFO [main.py:643]
{rank 0/140} MD step = 131500 step time: 00:00:00.018186 Performance: 783.917 ns/day 0.031 hours/ns 45.366 steps/s 2023-02-23 21:11:31,121 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 98.846 -23791 10834 -34625 -34625 4.8517 4.8103 -0.63893 3.4653e+05 2023-02-23 21:11:40,726 INFO [main.py:643]
{rank 0/140} MD step = 132000 step time: 00:00:00.018197 Performance: 783.805 ns/day 0.031 hours/ns 45.359 steps/s 2023-02-23 21:11:43,013 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 100.77 -23332 11045 -34377 -34377 4.8641 4.8172 -0.64314 3.4787e+05 2023-02-23 21:11:52,214 INFO [main.py:643]
{rank 0/140} MD step = 132500 step time: 00:00:00.018226 Performance: 783.680 ns/day 0.031 hours/ns 45.352 steps/s 2023-02-23 21:11:54,191 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 101.68 -23040 11144 -34184 -34184 4.8781 4.8273 -0.64056 3.4923e+05 2023-02-23 21:12:03,443 INFO [main.py:643]
{rank 0/140} MD step = 133000 step time: 00:00:00.018303 Performance: 783.626 ns/day 0.031 hours/ns 45.349 steps/s 2023-02-23 21:12:05,283 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 99.823 -23462 10941 -34403 -34403 4.8896 4.8374 -0.64021 3.5057e+05 2023-02-23 21:12:14,651 INFO [main.py:643]
{rank 0/140} MD step = 133500 step time: 00:00:00.019810 Performance: 783.577 ns/day 0.031 hours/ns 45.346 steps/s 2023-02-23 21:12:16,756 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 99.404 -23085 10895 -33980 -33980 4.9015 4.845 -0.64156 3.5192e+05 2023-02-23 21:12:26,063 INFO [main.py:643]
{rank 0/140} MD step = 134000 step time: 00:00:00.020887 Performance: 783.475 ns/day 0.031 hours/ns 45.340 steps/s 2023-02-23 21:12:29,914 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 100.79 -23202 11047 -34249 -34249 4.9115 4.8548 -0.64493 3.532e+05 2023-02-23 21:12:39,037 INFO [main.py:643]
{rank 0/140} MD step = 134500 step time: 00:00:00.018175 Performance: 782.961 ns/day 0.031 hours/ns 45.310 steps/s 2023-02-23 21:12:40,825 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 99.902 -23193 10949 -34143 -34143 4.925 4.8638 -0.64785 3.5454e+05 2023-02-23 21:12:50,083 INFO [main.py:643]
{rank 0/140} MD step = 135000 step time: 00:00:00.018170 Performance: 782.958 ns/day 0.031 hours/ns 45.310 steps/s 2023-02-23 21:12:51,639 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 100.18 -23358 10980 -34338 -34338 4.9404 4.8717 -0.65152 3.5579e+05 2023-02-23 21:13:01,061 INFO [main.py:643]
{rank 0/140} MD step = 135500 step time: 00:00:00.018073 Performance: 782.973 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-23 21:13:02,686 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 100.24 -23426 10986 -34412 -34412 4.951 4.8786 -0.6573 3.5713e+05 2023-02-23 21:13:11,891 INFO [main.py:643]
{rank 0/140} MD step = 136000 step time: 00:00:00.018229 Performance: 783.027 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-23 21:13:13,464 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 99.975 -23341 10957 -34299 -34299 4.9667 4.889 -0.66188 3.5842e+05 2023-02-23 21:13:23,316 INFO [main.py:643]
{rank 0/140} MD step = 136500 step time: 00:00:00.018271 Performance: 782.925 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-23 21:13:25,137 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 100.07 -23601 10968 -34569 -34569 4.9801 4.8995 -0.66357 3.5974e+05 2023-02-23 21:13:34,354 INFO [main.py:643]
{rank 0/140} MD step = 137000 step time: 00:00:00.018145 Performance: 782.925 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-23 21:13:36,248 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 100.25 -23495 10987 -34482 -34482 4.9924 4.9089 -0.66783 3.6103e+05 2023-02-23 21:13:45,366 INFO [main.py:643]
{rank 0/140} MD step = 137500 step time: 00:00:00.018222 Performance: 782.931 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-23 21:13:46,767 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 101.11 -23218 11081 -34300 -34300 5.0071 4.918 -0.66522 3.6231e+05 2023-02-23 21:13:56,214 INFO [main.py:643]
{rank 0/140} MD step = 138000 step time: 00:00:00.018117 Performance: 782.979 ns/day 0.031 hours/ns 45.311 steps/s 2023-02-23 21:13:57,940 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 100.41 -23140 11005 -34145 -34145 5.0121 4.9265 -0.66495 3.6365e+05 2023-02-23 21:14:07,159 INFO [main.py:643]
{rank 0/140} MD step = 138500 step time: 00:00:00.018598 Performance: 783.002 ns/day 0.031 hours/ns 45.313 steps/s 2023-02-23 21:14:09,030 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 99.805 -23497 10939 -34436 -34436 5.0213 4.9347 -0.66228 3.6491e+05 2023-02-23 21:14:18,194 INFO [main.py:643]
{rank 0/140} MD step = 139000 step time: 00:00:00.019255 Performance: 783.002 ns/day 0.031 hours/ns 45.313 steps/s 2023-02-23 21:14:20,400 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 99.244 -23384 10877 -34262 -34262 5.0446 4.9437 -0.66893 3.663e+05 2023-02-23 21:14:29,625 INFO [main.py:643]
{rank 0/140} MD step = 139500 step time: 00:00:00.018148 Performance: 782.901 ns/day 0.031 hours/ns 45.307 steps/s 2023-02-23 21:14:31,326 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 100.61 -23343 11027 -34370 -34370 5.0543 4.944 -0.66644 3.6767e+05 2023-02-23 21:14:40,741 INFO [main.py:643]
{rank 0/140} MD step = 140000 step time: 00:00:00.018181 Performance: 782.880 ns/day 0.031 hours/ns 45.306 steps/s 2023-02-23 21:14:42,594 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 100.8 -23178 11048 -34226 -34226 5.0661 4.9483 -0.6645 3.6899e+05 2023-02-23 21:14:51,755 INFO [main.py:643]
{rank 0/140} MD step = 140500 step time: 00:00:00.018106 Performance: 782.886 ns/day 0.031 hours/ns 45.306 steps/s 2023-02-23 21:14:53,787 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 100.94 -23460 11064 -34523 -34523 5.0792 4.9549 -0.66398 3.7027e+05 2023-02-23 21:15:02,923 INFO [main.py:643]
{rank 0/140} MD step = 141000 step time: 00:00:00.018236 Performance: 782.853 ns/day 0.031 hours/ns 45.304 steps/s 2023-02-23 21:15:04,129 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 100.86 -23356 11054 -34410 -34410 5.097 4.957 -0.66355 3.7153e+05 2023-02-23 21:15:14,029 INFO [main.py:643]
{rank 0/140} MD step = 141500 step time: 00:00:00.018386 Performance: 782.835 ns/day 0.031 hours/ns 45.303 steps/s 2023-02-23 21:15:16,330 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 99.719 -23330 10929 -34259 -34259 5.1122 4.9571 -0.66972 3.7293e+05 2023-02-23 21:15:25,430 INFO [main.py:643]
{rank 0/140} MD step = 142000 step time: 00:00:00.018078 Performance: 782.745 ns/day 0.031 hours/ns 45.298 steps/s 2023-02-23 21:15:28,690 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 100.64 -23412 11030 -34442 -34442 5.1301 4.959 -0.66934 3.7427e+05 2023-02-23 21:15:37,857 INFO [main.py:643]
{rank 0/140} MD step = 142500 step time: 00:00:00.018270 Performance: 782.399 ns/day 0.031 hours/ns 45.278 steps/s 2023-02-23 21:15:40,467 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 100.46 -23274 11010 -34284 -34284 5.1442 4.9671 -0.67109 3.7565e+05 2023-02-23 21:15:49,780 INFO [main.py:643]
{rank 0/140} MD step = 143000 step time: 00:00:00.018300 Performance: 782.181 ns/day 0.031 hours/ns 45.265 steps/s 2023-02-23 21:15:51,736 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 99.579 -23675 10914 -34589 -34589 5.1574 4.9757 -0.67735 3.7691e+05 2023-02-23 21:16:00,924 INFO [main.py:643]
{rank 0/140} MD step = 143500 step time: 00:00:00.018269 Performance: 782.157 ns/day 0.031 hours/ns 45.264 steps/s 2023-02-23 21:16:03,482 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 99.287 -23315 10882 -34197 -34197 5.1672 4.9752 -0.67939 3.7832e+05 2023-02-23 21:16:12,725 INFO [main.py:643]
{rank 0/140} MD step = 144000 step time: 00:00:00.020702 Performance: 781.972 ns/day 0.031 hours/ns 45.253 steps/s 2023-02-23 21:16:14,120 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 99.08 -23547 10859 -34406 -34406 5.1838 4.9768 -0.67566 3.7956e+05 2023-02-23 21:16:23,687 INFO [main.py:643]
{rank 0/140} MD step = 144500 step time: 00:00:00.018079 Performance: 781.993 ns/day 0.031 hours/ns 45.254 steps/s 2023-02-23 21:16:25,346 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 98.996 -23536 10850 -34386 -34386 5.1958 4.9806 -0.67959 3.8084e+05 2023-02-23 21:16:34,500 INFO [main.py:643]
{rank 0/140} MD step = 145000 step time: 00:00:00.018206 Performance: 782.050 ns/day 0.031 hours/ns 45.258 steps/s 2023-02-23 21:16:36,360 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 99.44 -23234 10899 -34133 -34133 5.2132 4.9832 -0.68168 3.8219e+05 2023-02-23 21:16:45,529 INFO [main.py:643]
{rank 0/140} MD step = 145500 step time: 00:00:00.018290 Performance: 782.055 ns/day 0.031 hours/ns 45.258 steps/s 2023-02-23 21:16:46,782 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 99.132 -23342 10865 -34207 -34207 5.2273 4.9873 -0.68522 3.8357e+05 2023-02-23 21:16:56,214 INFO [main.py:643]
{rank 0/140} MD step = 146000 step time: 00:00:00.018108 Performance: 782.143 ns/day 0.031 hours/ns 45.263 steps/s 2023-02-23 21:16:58,097 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 100.88 -23197 11057 -34254 -34254 5.2416 4.9938 -0.68676 3.8485e+05 2023-02-23 21:17:07,259 INFO [main.py:643]
{rank 0/140} MD step = 146500 step time: 00:00:00.018268 Performance: 782.143 ns/day 0.031 hours/ns 45.263 steps/s 2023-02-23 21:17:09,129 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 99.315 -23439 10885 -34324 -34324 5.2521 4.997 -0.68777 3.8621e+05 2023-02-23 21:17:18,263 INFO [main.py:643]
{rank 0/140} MD step = 147000 step time: 00:00:00.018149 Performance: 782.153 ns/day 0.031 hours/ns 45.264 steps/s 2023-02-23 21:17:19,078 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 100.01 -23426 10961 -34387 -34387 5.2659 5.0073 -0.68889 3.875e+05 2023-02-23 21:17:28,999 INFO [main.py:643]
{rank 0/140} MD step = 147500 step time: 00:00:00.018052 Performance: 782.228 ns/day 0.031 hours/ns 45.268 steps/s 2023-02-23 21:17:30,762 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 98.648 -23482 10812 -34294 -34294 5.278 5.0114 -0.68876 3.8889e+05 2023-02-23 21:17:39,896 INFO [main.py:643]
{rank 0/140} MD step = 148000 step time: 00:00:00.018244 Performance: 782.264 ns/day 0.031 hours/ns 45.270 steps/s 2023-02-23 21:17:41,561 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 99.843 -23298 10943 -34241 -34241 5.2928 5.021 -0.69232 3.9023e+05 2023-02-23 21:17:50,773 INFO [main.py:643]
{rank 0/140} MD step = 148500 step time: 00:00:00.019194 Performance: 782.304 ns/day 0.031 hours/ns 45.272 steps/s 2023-02-23 21:17:51,715 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 99.716 -23565 10929 -34494 -34494 5.3038 5.0289 -0.69408 3.9148e+05 2023-02-23 21:18:01,244 INFO [main.py:643]
{rank 0/140} MD step = 149000 step time: 00:00:00.018129 Performance: 782.440 ns/day 0.031 hours/ns 45.280 steps/s 2023-02-23 21:18:03,485 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 100.15 -23369 10977 -34345 -34345 5.3115 5.0383 -0.69465 3.9287e+05 2023-02-23 21:18:12,640 INFO [main.py:643]
{rank 0/140} MD step = 149500 step time: 00:00:00.018282 Performance: 782.356 ns/day 0.031 hours/ns 45.275 steps/s 2023-02-23 21:18:14,212 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 99.171 -23608 10869 -34478 -34478 5.3244 5.051 -0.69332 3.942e+05 2023-02-23 21:18:23,404 INFO [main.py:643]
{rank 0/140} MD step = 150000 step time: 00:00:00.018164 Performance: 782.422 ns/day 0.031 hours/ns 45.279 steps/s 2023-02-23 21:18:28,150 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 100.39 -23519 11003 -34522 -34522 5.3336 5.0644 -0.70058 3.9545e+05 2023-02-23 21:18:37,799 INFO [main.py:643]
{rank 0/140} MD step = 150500 step time: 00:00:00.018254 Performance: 781.634 ns/day 0.031 hours/ns 45.233 steps/s 2023-02-23 21:18:39,553 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 99.192 -23427 10872 -34298 -34298 5.342 5.0764 -0.70193 3.9684e+05 2023-02-23 21:18:48,691 INFO [main.py:643]
{rank 0/140} MD step = 151000 step time: 00:00:00.018142 Performance: 781.672 ns/day 0.031 hours/ns 45.236 steps/s 2023-02-23 21:18:50,188 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 100.68 -23128 11035 -34163 -34163 5.3575 5.0852 -0.70742 3.9807e+05 2023-02-23 21:18:59,409 INFO [main.py:643]
{rank 0/140} MD step = 151500 step time: 00:00:00.018179 Performance: 781.750 ns/day 0.031 hours/ns 45.240 steps/s 2023-02-23 21:19:00,613 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 101.62 -23220 11137 -34357 -34357 5.3729 5.097 -0.70979 3.9934e+05 2023-02-23 21:19:09,769 INFO [main.py:643]
{rank 0/140} MD step = 152000 step time: 00:00:00.018167 Performance: 781.911 ns/day 0.031 hours/ns 45.249 steps/s 2023-02-23 21:19:11,393 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 99.811 -23272 10939 -34211 -34211 5.3849 5.1087 -0.71334 4.0062e+05 2023-02-23 21:19:20,522 INFO [main.py:643]
{rank 0/140} MD step = 152500 step time: 00:00:00.018219 Performance: 781.980 ns/day 0.031 hours/ns 45.253 steps/s 2023-02-23 21:19:21,796 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 101.23 -23149 11095 -34244 -34244 5.3964 5.1177 -0.71604 4.0195e+05 2023-02-23 21:19:31,168 INFO [main.py:643]
{rank 0/140} MD step = 153000 step time: 00:00:00.018179 Performance: 782.073 ns/day 0.031 hours/ns 45.259 steps/s 2023-02-23 21:19:32,827 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 99.411 -23354 10896 -34250 -34250 5.4095 5.1267 -0.71732 4.0322e+05 2023-02-23 21:19:41,999 INFO [main.py:643]
{rank 0/140} MD step = 153500 step time: 00:00:00.018194 Performance: 782.123 ns/day 0.031 hours/ns 45.262 steps/s 2023-02-23 21:19:43,631 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 100.26 -23403 10989 -34392 -34392 5.4227 5.1291 -0.71796 4.0454e+05 2023-02-23 21:19:52,752 INFO [main.py:643]
{rank 0/140} MD step = 154000 step time: 00:00:00.018102 Performance: 782.191 ns/day 0.031 hours/ns 45.266 steps/s 2023-02-23 21:19:54,438 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 100.33 -23307 10997 -34303 -34303 5.4332 5.1312 -0.7194 4.0597e+05 2023-02-23 21:20:03,562 INFO [main.py:643]
{rank 0/140} MD step = 154500 step time: 00:00:00.018204 Performance: 782.245 ns/day 0.031 hours/ns 45.269 steps/s 2023-02-23 21:20:04,913 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 100.9 -23176 11059 -34236 -34236 5.4412 5.1374 -0.72253 4.0723e+05 2023-02-23 21:20:14,187 INFO [main.py:643]
{rank 0/140} MD step = 155000 step time: 00:00:00.018265 Performance: 782.341 ns/day 0.031 hours/ns 45.274 steps/s 2023-02-23 21:20:15,616 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 99.561 -23477 10912 -34389 -34389 5.4563 5.1456 -0.72093 4.0852e+05 2023-02-23 21:20:24,778 INFO [main.py:643]
{rank 0/140} MD step = 155500 step time: 00:00:00.018270 Performance: 782.444 ns/day 0.031 hours/ns 45.280 steps/s 2023-02-23 21:20:25,441 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 98.831 -23541 10832 -34373 -34373 5.4671 5.1515 -0.71852 4.0979e+05 2023-02-23 21:20:35,351 INFO [main.py:643]
{rank 0/140} MD step = 156000 step time: 00:00:00.018074 Performance: 782.550 ns/day 0.031 hours/ns 45.286 steps/s 2023-02-23 21:20:37,218 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 100.67 -23274 11033 -34307 -34307 5.4808 5.1604 -0.71799 4.1113e+05 2023-02-23 21:20:46,440 INFO [main.py:643]
{rank 0/140} MD step = 156500 step time: 00:00:00.018250 Performance: 782.540 ns/day 0.031 hours/ns 45.286 steps/s 2023-02-23 21:20:47,178 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 98.7 -23572 10818 -34390 -34390 5.4952 5.1722 -0.72088 4.1249e+05 2023-02-23 21:20:56,957 INFO [main.py:643]
{rank 0/140} MD step = 157000 step time: 00:00:00.018226 Performance: 782.658 ns/day 0.031 hours/ns 45.293 steps/s 2023-02-23 21:20:58,233 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 99.169 -23638 10869 -34507 -34507 5.5064 5.1852 -0.72279 4.1385e+05 2023-02-23 21:21:07,701 INFO [main.py:643]
{rank 0/140} MD step = 157500 step time: 00:00:00.018100 Performance: 782.724 ns/day 0.031 hours/ns 45.297 steps/s 2023-02-23 21:21:08,843 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 98.759 -23449 10824 -34273 -34273 5.5205 5.1991 -0.72271 4.1527e+05 2023-02-23 21:21:18,373 INFO [main.py:643]
{rank 0/140} MD step = 158000 step time: 00:00:00.018214 Performance: 782.806 ns/day 0.031 hours/ns 45.301 steps/s 2023-02-23 21:21:19,543 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 99.011 -23432 10852 -34283 -34283 5.5342 5.2129 -0.72145 4.1653e+05 2023-02-23 21:21:28,990 INFO [main.py:643]
{rank 0/140} MD step = 158500 step time: 00:00:00.018252 Performance: 782.900 ns/day 0.031 hours/ns 45.307 steps/s 2023-02-23 21:21:29,675 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 99.519 -23521 10907 -34429 -34429 5.5472 5.2269 -0.7263 4.1778e+05 2023-02-23 21:21:39,535 INFO [main.py:643]
{rank 0/140} MD step = 159000 step time: 00:00:00.018071 Performance: 783.010 ns/day 0.031 hours/ns 45.313 steps/s 2023-02-23 21:21:40,865 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 98.794 -23421 10828 -34249 -34249 5.5599 5.2372 -0.7256 4.1908e+05 2023-02-23 21:21:50,405 INFO [main.py:643]
{rank 0/140} MD step = 159500 step time: 00:00:00.018199 Performance: 783.047 ns/day 0.031 hours/ns 45.315 steps/s 2023-02-23 21:21:51,763 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 98.55 -23383 10801 -34184 -34184 5.5715 5.2466 -0.72584 4.2041e+05 2023-02-23 21:22:00,920 INFO [main.py:643]
{rank 0/140} MD step = 160000 step time: 00:00:00.018179 Performance: 783.162 ns/day 0.031 hours/ns 45.322 steps/s 2023-02-23 21:22:01,724 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 97.983 -23483 10739 -34222 -34222 5.5818 5.2542 -0.72795 4.2171e+05 2023-02-23 21:22:11,891 INFO [main.py:643]
{rank 0/140} MD step = 160500 step time: 00:00:00.018273 Performance: 783.175 ns/day 0.031 hours/ns 45.323 steps/s 2023-02-23 21:22:13,304 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 100.24 -23324 10987 -34311 -34311 5.5935 5.2647 -0.73004 4.2304e+05 2023-02-23 21:22:22,752 INFO [main.py:643]
{rank 0/140} MD step = 161000 step time: 00:00:00.018130 Performance: 783.213 ns/day 0.031 hours/ns 45.325 steps/s 2023-02-23 21:22:24,804 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 99.885 -23234 10948 -34182 -34182 5.6074 5.2745 -0.73081 4.2437e+05 2023-02-23 21:22:33,973 INFO [main.py:643]
{rank 0/140} MD step = 161500 step time: 00:00:00.018075 Performance: 783.171 ns/day 0.031 hours/ns 45.322 steps/s 2023-02-23 21:22:35,237 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 98.583 -23417 10805 -34222 -34222 5.6259 5.288 -0.73092 4.2562e+05 2023-02-23 21:22:44,535 INFO [main.py:643]
{rank 0/140} MD step = 162000 step time: 00:00:00.018130 Performance: 783.274 ns/day 0.031 hours/ns 45.328 steps/s 2023-02-23 21:22:47,526 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 99.574 -23323 10913 -34236 -34236 5.6361 5.2941 -0.73084 4.2696e+05 2023-02-23 21:22:56,682 INFO [main.py:643]
{rank 0/140} MD step = 162500 step time: 00:00:00.018122 Performance: 783.030 ns/day 0.031 hours/ns 45.314 steps/s 2023-02-23 21:22:57,385 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 99.356 -23344 10890 -34233 -34233 5.643 5.3058 -0.73339 4.2832e+05 2023-02-23 21:23:07,106 INFO [main.py:643]
{rank 0/140} MD step = 163000 step time: 00:00:00.018129 Performance: 783.163 ns/day 0.031 hours/ns 45.322 steps/s 2023-02-23 21:23:08,527 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 100.25 -23277 10987 -34264 -34264 5.6556 5.3167 -0.73779 4.2976e+05 2023-02-23 21:23:17,724 INFO [main.py:643]
{rank 0/140} MD step = 163500 step time: 00:00:00.018164 Performance: 783.253 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-23 21:23:18,464 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 98.716 -23592 10819 -34412 -34412 5.6701 5.3257 -0.73644 4.3103e+05 2023-02-23 21:23:28,414 INFO [main.py:643]
{rank 0/140} MD step = 164000 step time: 00:00:00.018214 Performance: 783.327 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-23 21:23:29,686 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 100.31 -23360 10995 -34355 -34355 5.6774 5.3346 -0.73804 4.3234e+05 2023-02-23 21:23:38,976 INFO [main.py:643]
{rank 0/140} MD step = 164500 step time: 00:00:00.018240 Performance: 783.428 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-23 21:23:40,335 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 100.09 -23507 10970 -34477 -34477 5.6899 5.3459 -0.73757 4.3374e+05 2023-02-23 21:23:49,562 INFO [main.py:643]
{rank 0/140} MD step = 165000 step time: 00:00:00.018163 Performance: 783.523 ns/day 0.031 hours/ns 45.343 steps/s 2023-02-23 21:23:50,816 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 99.157 -23334 10868 -34202 -34202 5.7067 5.3573 -0.74172 4.3503e+05 2023-02-23 21:24:00,232 INFO [main.py:643]
{rank 0/140} MD step = 165500 step time: 00:00:00.018156 Performance: 783.600 ns/day 0.031 hours/ns 45.347 steps/s 2023-02-23 21:24:00,952 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 100.35 -23162 10999 -34160 -34160 5.719 5.3694 -0.74115 4.3627e+05 2023-02-23 21:24:10,796 INFO [main.py:643]
{rank 0/140} MD step = 166000 step time: 00:00:00.018285 Performance: 783.699 ns/day 0.031 hours/ns 45.353 steps/s 2023-02-23 21:24:11,900 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 99.255 -23563 10878 -34442 -34442 5.732 5.3822 -0.74277 4.3762e+05 2023-02-23 21:24:21,358 INFO [main.py:643]
{rank 0/140} MD step = 166500 step time: 00:00:00.018147 Performance: 783.798 ns/day 0.031 hours/ns 45.359 steps/s 2023-02-23 21:24:22,501 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 100.62 -23329 11028 -34357 -34357 5.7512 5.3964 -0.7429 4.3887e+05 2023-02-23 21:24:31,887 INFO [main.py:643]
{rank 0/140} MD step = 167000 step time: 00:00:00.018243 Performance: 783.903 ns/day 0.031 hours/ns 45.365 steps/s 2023-02-23 21:24:33,228 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 167000 33400 101.32 -23283 11104 -34387 -34387 5.7589 5.4066 -0.74798 4.4009e+05 2023-02-23 21:24:42,374 INFO [main.py:643]
{rank 0/140} MD step = 167500 step time: 00:00:00.018228 Performance: 784.016 ns/day 0.031 hours/ns 45.371 steps/s 2023-02-23 21:24:44,690 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 100.82 -23033 11050 -34082 -34082 5.7712 5.4186 -0.74972 4.4148e+05 2023-02-23 21:24:55,852 INFO [main.py:643]
{rank 0/140} MD step = 168000 step time: 00:00:00.018409 Performance: 783.496 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-23 21:24:58,329 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 99.107 -23686 10862 -34549 -34549 5.7929 5.4244 -0.74978 4.4284e+05 2023-02-23 21:25:07,714 INFO [main.py:643]
{rank 0/140} MD step = 168500 step time: 00:00:00.018193 Performance: 783.320 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-23 21:25:09,151 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 100.31 -23479 10994 -34473 -34473 5.8026 5.4367 -0.75375 4.4417e+05 2023-02-23 21:25:18,555 INFO [main.py:643]
{rank 0/140} MD step = 169000 step time: 00:00:00.018322 Performance: 783.361 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-23 21:25:21,926 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 100.34 -23211 10997 -34208 -34208 5.8182 5.4495 -0.75302 4.4549e+05 2023-02-23 21:25:31,055 INFO [main.py:643]
{rank 0/140} MD step = 169500 step time: 00:00:00.018198 Performance: 783.052 ns/day 0.031 hours/ns 45.316 steps/s 2023-02-23 21:25:32,215 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 100.38 -23256 11002 -34258 -34258 5.8303 5.456 -0.75618 4.4685e+05 2023-02-23 21:25:41,626 INFO [main.py:643]
{rank 0/140} MD step = 170000 step time: 00:00:00.018209 Performance: 783.149 ns/day 0.031 hours/ns 45.321 steps/s 2023-02-23 21:25:42,848 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 101.45 -23262 11119 -34381 -34381 5.8399 5.4736 -0.75974 4.4816e+05 2023-02-23 21:25:52,072 INFO [main.py:643]
{rank 0/140} MD step = 170500 step time: 00:00:00.018253 Performance: 783.271 ns/day 0.031 hours/ns 45.328 steps/s 2023-02-23 21:25:53,188 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 100.46 -23354 11010 -34364 -34364 5.8519 5.4796 -0.76021 4.4951e+05 2023-02-23 21:26:02,419 INFO [main.py:643]
{rank 0/140} MD step = 171000 step time: 00:00:00.018215 Performance: 783.413 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-23 21:26:03,066 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 100.44 -23382 11008 -34391 -34391 5.8618 5.4949 -0.76354 4.5084e+05 2023-02-23 21:26:13,549 INFO [main.py:643]
{rank 0/140} MD step = 171500 step time: 00:00:00.018274 Performance: 783.392 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-23 21:26:14,685 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 100.83 -23268 11052 -34320 -34320 5.8793 5.5059 -0.76488 4.5214e+05 2023-02-23 21:26:23,868 INFO [main.py:643]
{rank 0/140} MD step = 172000 step time: 00:00:00.018224 Performance: 783.538 ns/day 0.031 hours/ns 45.344 steps/s 2023-02-23 21:26:24,443 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 99.409 -23416 10895 -34311 -34311 5.8964 5.5106 -0.76619 4.5352e+05 2023-02-23 21:26:34,286 INFO [main.py:643]
{rank 0/140} MD step = 172500 step time: 00:00:00.018161 Performance: 783.664 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-23 21:26:35,186 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 99.573 -23276 10913 -34189 -34189 5.9059 5.5152 -0.7663 4.5479e+05 2023-02-23 21:26:44,607 INFO [main.py:643]
{rank 0/140} MD step = 173000 step time: 00:00:00.018004 Performance: 783.808 ns/day 0.031 hours/ns 45.359 steps/s 2023-02-23 21:26:45,683 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 173000 34600 100.6 -23249 11026 -34276 -34276 5.9237 5.5223 -0.76362 4.5619e+05 2023-02-23 21:26:54,863 INFO [main.py:643]
{rank 0/140} MD step = 173500 step time: 00:00:00.018145 Performance: 783.966 ns/day 0.031 hours/ns 45.368 steps/s 2023-02-23 21:26:55,967 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 101.53 -23079 11128 -34207 -34207 5.9365 5.5337 -0.7608 4.5744e+05 2023-02-23 21:27:05,169 INFO [main.py:643]
{rank 0/140} MD step = 174000 step time: 00:00:00.018215 Performance: 784.112 ns/day 0.031 hours/ns 45.377 steps/s 2023-02-23 21:27:06,320 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 100.22 -23346 10985 -34331 -34331 5.9503 5.5401 -0.76581 4.5869e+05 2023-02-23 21:27:15,503 INFO [main.py:643]
{rank 0/140} MD step = 174500 step time: 00:00:00.018301 Performance: 784.251 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-23 21:27:16,678 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 101.66 -23226 11142 -34368 -34368 5.9617 5.5498 -0.76572 4.5997e+05 2023-02-23 21:27:25,879 INFO [main.py:643]
{rank 0/140} MD step = 175000 step time: 00:00:00.018124 Performance: 784.382 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-23 21:27:26,490 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 99.941 -23184 10954 -34137 -34137 5.9719 5.5607 -0.77048 4.6134e+05 2023-02-23 21:27:36,234 INFO [main.py:643]
{rank 0/140} MD step = 175500 step time: 00:00:00.018334 Performance: 784.516 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-23 21:27:37,119 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 99.406 -23435 10895 -34330 -34330 5.9825 5.5689 -0.7733 4.6262e+05 2023-02-23 21:27:46,616 INFO [main.py:643]
{rank 0/140} MD step = 176000 step time: 00:00:00.018176 Performance: 784.644 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-23 21:27:48,137 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 98.885 -23513 10838 -34351 -34351 5.9966 5.5826 -0.77267 4.6399e+05 2023-02-23 21:27:57,323 INFO [main.py:643]
{rank 0/140} MD step = 176500 step time: 00:00:00.018317 Performance: 784.705 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-23 21:27:58,619 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 98.719 -23546 10820 -34366 -34366 6.0131 5.5929 -0.77509 4.6529e+05 2023-02-23 21:28:07,797 INFO [main.py:643]
{rank 0/140} MD step = 177000 step time: 00:00:00.018182 Performance: 784.813 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-23 21:28:08,422 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 101.63 -23357 11139 -34496 -34496 6.0253 5.6061 -0.77553 4.6662e+05 2023-02-23 21:28:18,154 INFO [main.py:643]
{rank 0/140} MD step = 177500 step time: 00:00:00.018218 Performance: 784.944 ns/day 0.031 hours/ns 45.425 steps/s 2023-02-23 21:28:19,432 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 99.366 -23467 10891 -34358 -34358 6.0388 5.6211 -0.77742 4.6792e+05 2023-02-23 21:28:28,554 INFO [main.py:643]
{rank 0/140} MD step = 178000 step time: 00:00:00.018043 Performance: 785.066 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-23 21:28:29,716 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 101.68 -23198 11144 -34342 -34342 6.056 5.6342 -0.78153 4.6915e+05 2023-02-23 21:28:38,896 INFO [main.py:643]
{rank 0/140} MD step = 178500 step time: 00:00:00.018261 Performance: 785.198 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-23 21:28:39,577 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 100.11 -23278 10973 -34250 -34250 6.0733 5.6429 -0.78349 4.7046e+05 2023-02-23 21:28:49,345 INFO [main.py:643]
{rank 0/140} MD step = 179000 step time: 00:00:00.018240 Performance: 785.309 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-23 21:28:50,484 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 98.381 -23576 10783 -34359 -34359 6.0862 5.6525 -0.78122 4.7174e+05 2023-02-23 21:28:59,673 INFO [main.py:643]
{rank 0/140} MD step = 179500 step time: 00:00:00.018104 Performance: 785.443 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-23 21:29:00,625 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 179500 35900 100.19 -23426 10981 -34408 -34408 6.1037 5.6578 -0.78444 4.7303e+05 2023-02-23 21:29:09,941 INFO [main.py:643]
{rank 0/140} MD step = 180000 step time: 00:00:00.018328 Performance: 785.588 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-23 21:29:10,751 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 98.905 -23772 10840 -34612 -34612 6.117 5.6681 -0.78939 4.7427e+05 2023-02-23 21:29:20,247 INFO [main.py:643]
{rank 0/140} MD step = 180500 step time: 00:00:00.018351 Performance: 785.725 ns/day 0.031 hours/ns 45.470 steps/s 2023-02-23 21:29:21,473 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 99.753 -23479 10933 -34412 -34412 6.1323 5.6858 -0.7909 4.7547e+05 2023-02-23 21:29:30,601 INFO [main.py:643]
{rank 0/140} MD step = 181000 step time: 00:00:00.018210 Performance: 785.852 ns/day 0.031 hours/ns 45.478 steps/s 2023-02-23 21:29:31,763 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 100.06 -23280 10967 -34247 -34247 6.1443 5.6951 -0.79039 4.7684e+05 2023-02-23 21:29:41,089 INFO [main.py:643]
{rank 0/140} MD step = 181500 step time: 00:00:00.018110 Performance: 785.951 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-23 21:29:42,132 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 100.06 -23347 10967 -34315 -34315 6.1598 5.7102 -0.78636 4.7813e+05 2023-02-23 21:29:51,425 INFO [main.py:643]
{rank 0/140} MD step = 182000 step time: 00:00:00.018211 Performance: 786.081 ns/day 0.031 hours/ns 45.491 steps/s 2023-02-23 21:29:52,920 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 99.206 -23628 10873 -34501 -34501 6.1732 5.7209 -0.78389 4.7949e+05 2023-02-23 21:30:02,050 INFO [main.py:643]
{rank 0/140} MD step = 182500 step time: 00:00:00.018133 Performance: 786.152 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-23 21:30:03,630 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 99.617 -23413 10918 -34331 -34331 6.1904 5.736 -0.78395 4.8083e+05 2023-02-23 21:30:12,807 INFO [main.py:643]
{rank 0/140} MD step = 183000 step time: 00:00:00.018141 Performance: 786.198 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-23 21:30:13,846 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 101.37 -23167 11110 -34277 -34277 6.205 5.753 -0.78023 4.8221e+05 2023-02-23 21:30:23,143 INFO [main.py:643]
{rank 0/140} MD step = 183500 step time: 00:00:00.018124 Performance: 786.325 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-23 21:30:24,546 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 99.903 -23442 10950 -34392 -34392 6.2136 5.7621 -0.78336 4.8348e+05 2023-02-23 21:30:33,726 INFO [main.py:643]
{rank 0/140} MD step = 184000 step time: 00:00:00.018212 Performance: 786.404 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-23 21:30:35,046 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 100.25 -23300 10987 -34287 -34287 6.2243 5.7762 -0.78766 4.8479e+05 2023-02-23 21:30:44,399 INFO [main.py:643]
{rank 0/140} MD step = 184500 step time: 00:00:00.018204 Performance: 786.465 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-23 21:30:45,392 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 98.923 -23298 10842 -34140 -34140 6.2358 5.7905 -0.79209 4.8612e+05 2023-02-23 21:30:54,714 INFO [main.py:643]
{rank 0/140} MD step = 185000 step time: 00:00:00.018111 Performance: 786.595 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-23 21:30:56,026 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 99.505 -23382 10906 -34288 -34288 6.2456 5.8006 -0.79077 4.8739e+05 2023-02-23 21:31:05,157 INFO [main.py:643]
{rank 0/140} MD step = 185500 step time: 00:00:00.018267 Performance: 786.699 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-23 21:31:06,039 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 99.613 -23409 10918 -34326 -34326 6.26 5.8151 -0.79567 4.887e+05 2023-02-23 21:31:15,469 INFO [main.py:643]
{rank 0/140} MD step = 186000 step time: 00:00:00.018003 Performance: 786.828 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-23 21:31:16,329 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 99.952 -23458 10955 -34413 -34413 6.2725 5.8242 -0.80195 4.8993e+05 2023-02-23 21:31:26,002 INFO [main.py:643]
{rank 0/140} MD step = 186500 step time: 00:00:00.020628 Performance: 786.914 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-23 21:31:27,255 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 100.7 -23340 11036 -34376 -34376 6.283 5.8383 -0.79785 4.913e+05 2023-02-23 21:31:36,383 INFO [main.py:643]
{rank 0/140} MD step = 187000 step time: 00:00:00.018187 Performance: 787.029 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-23 21:31:37,503 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 100.31 -23440 10994 -34435 -34435 6.292 5.8496 -0.7986 4.9263e+05 2023-02-23 21:31:46,677 INFO [main.py:643]
{rank 0/140} MD step = 187500 step time: 00:00:00.018269 Performance: 787.160 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-23 21:31:48,233 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 99.494 -23556 10905 -34460 -34460 6.3067 5.8588 -0.79848 4.9404e+05 2023-02-23 21:31:57,349 INFO [main.py:643]
{rank 0/140} MD step = 188000 step time: 00:00:00.018186 Performance: 787.218 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-23 21:31:58,543 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 100.21 -23199 10983 -34182 -34182 6.3242 5.8688 -0.79976 4.9544e+05 2023-02-23 21:32:07,659 INFO [main.py:643]
{rank 0/140} MD step = 188500 step time: 00:00:00.018236 Performance: 787.345 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-23 21:32:08,326 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 98.962 -23717 10846 -34563 -34563 6.3352 5.8784 -0.80264 4.967e+05 2023-02-23 21:32:18,022 INFO [main.py:643]
{rank 0/140} MD step = 189000 step time: 00:00:00.018379 Performance: 787.460 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-23 21:32:19,287 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 101.64 -22991 11140 -34131 -34131 6.3485 5.885 -0.80085 4.9804e+05 2023-02-23 21:32:28,413 INFO [main.py:643]
{rank 0/140} MD step = 189500 step time: 00:00:00.018176 Performance: 787.571 ns/day 0.030 hours/ns 45.577 steps/s 2023-02-23 21:32:29,602 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 98.758 -23613 10824 -34437 -34437 6.3608 5.885 -0.79919 4.9929e+05 2023-02-23 21:32:38,723 INFO [main.py:643]
{rank 0/140} MD step = 190000 step time: 00:00:00.018279 Performance: 787.695 ns/day 0.030 hours/ns 45.584 steps/s 2023-02-23 21:32:39,692 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 100.94 -23056 11064 -34119 -34119 6.3707 5.8893 -0.79916 5.0058e+05 2023-02-23 21:32:49,513 INFO [main.py:643]
{rank 0/140} MD step = 190500 step time: 00:00:00.019137 Performance: 787.729 ns/day 0.030 hours/ns 45.586 steps/s 2023-02-23 21:32:50,637 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 99.931 -23347 10953 -34299 -34299 6.381 5.8941 -0.80069 5.0185e+05 2023-02-23 21:32:59,879 INFO [main.py:643]
{rank 0/140} MD step = 191000 step time: 00:00:00.018188 Performance: 787.842 ns/day 0.030 hours/ns 45.593 steps/s 2023-02-23 21:33:01,282 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 100.6 -23329 11026 -34355 -34355 6.3951 5.8963 -0.8031 5.0317e+05 2023-02-23 21:33:10,407 INFO [main.py:643]
{rank 0/140} MD step = 191500 step time: 00:00:00.018291 Performance: 787.925 ns/day 0.030 hours/ns 45.597 steps/s 2023-02-23 21:33:11,706 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 99.679 -23332 10925 -34257 -34257 6.4071 5.9044 -0.80128 5.0447e+05 2023-02-23 21:33:20,941 INFO [main.py:643]
{rank 0/140} MD step = 192000 step time: 00:00:00.018259 Performance: 788.005 ns/day 0.030 hours/ns 45.602 steps/s 2023-02-23 21:33:25,223 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 100.38 -23374 11002 -34376 -34376 6.4185 5.9151 -0.80321 5.0588e+05 2023-02-23 21:33:34,751 INFO [main.py:643]
{rank 0/140} MD step = 192500 step time: 00:00:00.018276 Performance: 787.475 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-23 21:33:35,765 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 100.02 -23317 10962 -34279 -34279 6.4294 5.9285 -0.80083 5.0715e+05 2023-02-23 21:33:45,237 INFO [main.py:643]
{rank 0/140} MD step = 193000 step time: 00:00:00.018165 Performance: 787.565 ns/day 0.030 hours/ns 45.577 steps/s 2023-02-23 21:33:46,358 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 100.71 -23084 11038 -34122 -34122 6.4455 5.9389 -0.80502 5.0849e+05 2023-02-23 21:33:55,600 INFO [main.py:643]
{rank 0/140} MD step = 193500 step time: 00:00:00.018071 Performance: 787.678 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-23 21:33:56,180 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 98.391 -23610 10784 -34393 -34393 6.4589 5.9531 -0.80774 5.0975e+05 2023-02-23 21:34:05,886 INFO [main.py:643]
{rank 0/140} MD step = 194000 step time: 00:00:00.018289 Performance: 787.804 ns/day 0.030 hours/ns 45.591 steps/s 2023-02-23 21:34:07,120 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 100.51 -23310 11016 -34327 -34327 6.4731 5.9661 -0.81109 5.1111e+05 2023-02-23 21:34:16,302 INFO [main.py:643]
{rank 0/140} MD step = 194500 step time: 00:00:00.018255 Performance: 787.906 ns/day 0.030 hours/ns 45.596 steps/s 2023-02-23 21:34:17,385 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 98.951 -23546 10845 -34391 -34391 6.4883 5.9805 -0.8121 5.1243e+05 2023-02-23 21:34:26,680 INFO [main.py:643]
{rank 0/140} MD step = 195000 step time: 00:00:00.018372 Performance: 788.014 ns/day 0.030 hours/ns 45.603 steps/s 2023-02-23 21:34:27,750 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 101.42 -23283 11116 -34399 -34399 6.5013 5.9934 -0.81233 5.1384e+05 2023-02-23 21:34:36,996 INFO [main.py:643]
{rank 0/140} MD step = 195500 step time: 00:00:00.018153 Performance: 788.133 ns/day 0.030 hours/ns 45.610 steps/s 2023-02-23 21:34:38,006 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 100.09 -23294 10969 -34263 -34263 6.5182 6.0042 -0.81037 5.1515e+05 2023-02-23 21:34:47,359 INFO [main.py:643]
{rank 0/140} MD step = 196000 step time: 00:00:00.018173 Performance: 788.243 ns/day 0.030 hours/ns 45.616 steps/s 2023-02-23 21:34:48,534 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 99.24 -23469 10877 -34346 -34346 6.5323 6.0147 -0.81167 5.1645e+05 2023-02-23 21:34:57,752 INFO [main.py:643]
{rank 0/140} MD step = 196500 step time: 00:00:00.018341 Performance: 788.347 ns/day 0.030 hours/ns 45.622 steps/s 2023-02-23 21:34:58,866 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 100.89 -23280 11057 -34337 -34337 6.5408 6.024 -0.81496 5.1784e+05 2023-02-23 21:35:08,210 INFO [main.py:643]
{rank 0/140} MD step = 197000 step time: 00:00:00.018399 Performance: 788.439 ns/day 0.030 hours/ns 45.627 steps/s 2023-02-23 21:35:09,363 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 100.46 -23351 11010 -34361 -34361 6.551 6.0317 -0.81546 5.1907e+05 2023-02-23 21:35:18,606 INFO [main.py:643]
{rank 0/140} MD step = 197500 step time: 00:00:00.018092 Performance: 788.541 ns/day 0.030 hours/ns 45.633 steps/s 2023-02-23 21:35:19,661 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 99.586 -23427 10915 -34342 -34342 6.5634 6.0367 -0.81227 5.2041e+05 2023-02-23 21:35:28,965 INFO [main.py:643]
{rank 0/140} MD step = 198000 step time: 00:00:00.018152 Performance: 788.650 ns/day 0.030 hours/ns 45.639 steps/s 2023-02-23 21:35:29,983 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 100.96 -23297 11065 -34362 -34362 6.5772 6.0417 -0.81848 5.2171e+05 2023-02-23 21:35:39,307 INFO [main.py:643]
{rank 0/140} MD step = 198500 step time: 00:00:00.018160 Performance: 788.761 ns/day 0.030 hours/ns 45.646 steps/s 2023-02-23 21:35:40,497 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 99.269 -23462 10880 -34342 -34342 6.5912 6.0452 -0.81876 5.2304e+05 2023-02-23 21:35:49,700 INFO [main.py:643]
{rank 0/140} MD step = 199000 step time: 00:00:00.018314 Performance: 788.863 ns/day 0.030 hours/ns 45.652 steps/s 2023-02-23 21:35:50,656 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 98.656 -23438 10813 -34251 -34251 6.6035 6.0521 -0.81835 5.2435e+05 2023-02-23 21:35:59,980 INFO [main.py:643]
{rank 0/140} MD step = 199500 step time: 00:00:00.018157 Performance: 788.984 ns/day 0.030 hours/ns 45.659 steps/s 2023-02-23 21:36:00,846 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 99.209 -23646 10873 -34520 -34520 6.6186 6.0567 -0.81833 5.2567e+05 2023-02-23 21:36:11,560 INFO [main.py:643]
{rank 0/140} MD step = 200000 step time: 00:00:00.018061 Performance: 788.871 ns/day 0.030 hours/ns 45.652 steps/s 2023-02-23 21:36:12,400 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 99.613 -23332 10918 -34250 -34250 6.6316 6.0663 -0.82243 5.2708e+05 2023-02-23 21:36:22,177 INFO [main.py:643]
{rank 0/140} MD step = 200500 step time: 00:00:00.018267 Performance: 788.931 ns/day 0.030 hours/ns 45.656 steps/s 2023-02-23 21:36:23,250 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 200500 40100 100.92 -23447 11061 -34508 -34508 6.6464 6.0751 -0.82768 5.2841e+05 2023-02-23 21:36:32,642 INFO [main.py:643]
{rank 0/140} MD step = 201000 step time: 00:00:00.018354 Performance: 789.018 ns/day 0.030 hours/ns 45.661 steps/s 2023-02-23 21:36:33,733 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 101.19 -23308 11091 -34399 -34399 6.6556 6.0766 -0.83219 5.2967e+05 2023-02-23 21:36:43,082 INFO [main.py:643]
{rank 0/140} MD step = 201500 step time: 00:00:00.018207 Performance: 789.109 ns/day 0.030 hours/ns 45.666 steps/s 2023-02-23 21:36:44,438 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 100.34 -23442 10997 -34440 -34440 6.6679 6.0827 -0.83107 5.3102e+05 2023-02-23 21:36:53,567 INFO [main.py:643]
{rank 0/140} MD step = 202000 step time: 00:00:00.018180 Performance: 789.192 ns/day 0.030 hours/ns 45.671 steps/s 2023-02-23 21:36:54,735 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 98.958 -23108 10846 -33954 -33954 6.6783 6.0889 -0.83072 5.324e+05 2023-02-23 21:37:04,084 INFO [main.py:643]
{rank 0/140} MD step = 202500 step time: 00:00:00.018199 Performance: 789.269 ns/day 0.030 hours/ns 45.675 steps/s 2023-02-23 21:37:05,379 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 101.11 -23137 11081 -34218 -34218 6.6855 6.0962 -0.83288 5.3364e+05 2023-02-23 21:37:14,574 INFO [main.py:643]
{rank 0/140} MD step = 203000 step time: 00:00:00.018258 Performance: 789.350 ns/day 0.030 hours/ns 45.680 steps/s 2023-02-23 21:37:15,914 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 100.62 -23252 11028 -34279 -34279 6.6891 6.1007 -0.83385 5.349e+05 2023-02-23 21:37:25,051 INFO [main.py:643]
{rank 0/140} MD step = 203500 step time: 00:00:00.018205 Performance: 789.433 ns/day 0.030 hours/ns 45.685 steps/s 2023-02-23 21:37:26,497 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 99.237 -23459 10877 -34336 -34336 6.6942 6.1069 -0.83469 5.3629e+05 2023-02-23 21:37:35,836 INFO [main.py:643]
{rank 0/140} MD step = 204000 step time: 00:00:00.018074 Performance: 789.461 ns/day 0.030 hours/ns 45.686 steps/s 2023-02-23 21:37:37,271 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 99.309 -23348 10884 -34233 -34233 6.6984 6.117 -0.83959 5.3768e+05 2023-02-23 21:37:46,861 INFO [main.py:643]
{rank 0/140} MD step = 204500 step time: 00:00:00.018140 Performance: 789.447 ns/day 0.030 hours/ns 45.686 steps/s 2023-02-23 21:37:49,206 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 98.82 -23261 10831 -34092 -34092 6.7024 6.1288 -0.84378 5.3902e+05 2023-02-23 21:37:58,324 INFO [main.py:643]
{rank 0/140} MD step = 205000 step time: 00:00:00.018181 Performance: 789.356 ns/day 0.030 hours/ns 45.680 steps/s 2023-02-23 21:38:00,112 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 100.82 -23391 11050 -34441 -34441 6.7078 6.1352 -0.84886 5.4027e+05 2023-02-23 21:38:09,332 INFO [main.py:643]
{rank 0/140} MD step = 205500 step time: 00:00:00.018237 Performance: 789.345 ns/day 0.030 hours/ns 45.680 steps/s 2023-02-23 21:38:10,550 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 99.043 -23436 10855 -34291 -34291 6.7156 6.1402 -0.85163 5.416e+05 2023-02-23 21:38:19,882 INFO [main.py:643]
{rank 0/140} MD step = 206000 step time: 00:00:00.018250 Performance: 789.414 ns/day 0.030 hours/ns 45.684 steps/s 2023-02-23 21:38:24,835 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 99.94 -23242 10954 -34196 -34196 6.7138 6.1457 -0.85006 5.4301e+05 2023-02-23 21:38:33,958 INFO [main.py:643]
{rank 0/140} MD step = 206500 step time: 00:00:00.018112 Performance: 788.868 ns/day 0.030 hours/ns 45.652 steps/s 2023-02-23 21:38:35,595 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 100.34 -23401 10997 -34398 -34398 6.7195 6.1498 -0.84633 5.444e+05 2023-02-23 21:38:44,720 INFO [main.py:643]
{rank 0/140} MD step = 207000 step time: 00:00:00.018205 Performance: 788.901 ns/day 0.030 hours/ns 45.654 steps/s 2023-02-23 21:38:46,588 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 99.774 -23618 10935 -34553 -34553 6.7266 6.1541 -0.84254 5.4569e+05 2023-02-23 21:38:55,734 INFO [main.py:643]
{rank 0/140} MD step = 207500 step time: 00:00:00.018059 Performance: 788.890 ns/day 0.030 hours/ns 45.653 steps/s 2023-02-23 21:38:57,002 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 99.938 -23529 10953 -34483 -34483 6.7369 6.1621 -0.8419 5.4706e+05 2023-02-23 21:39:06,166 INFO [main.py:643]
{rank 0/140} MD step = 208000 step time: 00:00:00.019853 Performance: 788.980 ns/day 0.030 hours/ns 45.659 steps/s 2023-02-23 21:39:08,431 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 98.614 -23635 10808 -34443 -34443 6.7472 6.1693 -0.8422 5.4835e+05 2023-02-23 21:39:17,588 INFO [main.py:643]
{rank 0/140} MD step = 208500 step time: 00:00:00.018139 Performance: 788.899 ns/day 0.030 hours/ns 45.654 steps/s 2023-02-23 21:39:18,757 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 100.67 -23251 11034 -34285 -34285 6.7614 6.177 -0.83984 5.4971e+05 2023-02-23 21:39:28,317 INFO [main.py:643]
{rank 0/140} MD step = 209000 step time: 00:00:00.018155 Performance: 788.937 ns/day 0.030 hours/ns 45.656 steps/s 2023-02-23 21:39:29,922 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 100.68 -23069 11035 -34103 -34103 6.7727 6.185 -0.84206 5.5103e+05 2023-02-23 21:39:39,046 INFO [main.py:643]
{rank 0/140} MD step = 209500 step time: 00:00:00.018395 Performance: 788.975 ns/day 0.030 hours/ns 45.658 steps/s 2023-02-23 21:39:42,796 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 100.41 -23260 11005 -34264 -34264 6.782 6.1939 -0.84325 5.524e+05 2023-02-23 21:39:52,282 INFO [main.py:643]
{rank 0/140} MD step = 210000 step time: 00:00:00.018225 Performance: 788.584 ns/day 0.030 hours/ns 45.636 steps/s 2023-02-23 21:39:54,743 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 99.002 -23565 10851 -34416 -34416 6.7938 6.1961 -0.84501 5.537e+05 2023-02-23 21:40:04,149 INFO [main.py:643]
{rank 0/140} MD step = 210500 step time: 00:00:00.018170 Performance: 788.428 ns/day 0.030 hours/ns 45.627 steps/s 2023-02-23 21:40:06,120 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 101.12 -23497 11083 -34581 -34581 6.8093 6.2066 -0.84818 5.5506e+05 2023-02-23 21:40:15,318 INFO [main.py:643]
{rank 0/140} MD step = 211000 step time: 00:00:00.018233 Performance: 788.392 ns/day 0.030 hours/ns 45.625 steps/s 2023-02-23 21:40:16,591 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 99.367 -23090 10891 -33981 -33981 6.8205 6.22 -0.85256 5.565e+05 2023-02-23 21:40:25,903 INFO [main.py:643]
{rank 0/140} MD step = 211500 step time: 00:00:00.018194 Performance: 788.456 ns/day 0.030 hours/ns 45.628 steps/s 2023-02-23 21:40:27,425 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 100.59 -23412 11025 -34437 -34437 6.8368 6.2284 -0.8547 5.5776e+05 2023-02-23 21:40:36,644 INFO [main.py:643]
{rank 0/140} MD step = 212000 step time: 00:00:00.018214 Performance: 788.493 ns/day 0.030 hours/ns 45.630 steps/s 2023-02-23 21:40:38,015 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 100.5 -23236 11014 -34251 -34251 6.8514 6.2387 -0.85513 5.5915e+05 2023-02-23 21:40:47,149 INFO [main.py:643]
{rank 0/140} MD step = 212500 step time: 00:00:00.018141 Performance: 788.569 ns/day 0.030 hours/ns 45.635 steps/s 2023-02-23 21:40:49,404 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 101.7 -23255 11147 -34402 -34402 6.8655 6.2492 -0.85306 5.6046e+05 2023-02-23 21:40:58,535 INFO [main.py:643]
{rank 0/140} MD step = 213000 step time: 00:00:00.018129 Performance: 788.497 ns/day 0.030 hours/ns 45.631 steps/s 2023-02-23 21:41:00,226 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 100.56 -23324 11022 -34345 -34345 6.8756 6.2624 -0.8528 5.618e+05 2023-02-23 21:41:10,796 INFO [main.py:643]
{rank 0/140} MD step = 213500 step time: 00:00:00.018300 Performance: 788.277 ns/day 0.030 hours/ns 45.618 steps/s 2023-02-23 21:41:13,830 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 101.17 -23249 11088 -34337 -34337 6.8867 6.2788 -0.85595 5.6314e+05 2023-02-23 21:41:23,151 INFO [main.py:643]
{rank 0/140} MD step = 214000 step time: 00:00:00.018218 Performance: 788.043 ns/day 0.030 hours/ns 45.604 steps/s 2023-02-23 21:41:26,799 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 100.31 -23300 10994 -34294 -34294 6.8968 6.2871 -0.85616 5.6451e+05 2023-02-23 21:41:36,230 INFO [main.py:643]
{rank 0/140} MD step = 214500 step time: 00:00:00.018278 Performance: 787.689 ns/day 0.030 hours/ns 45.584 steps/s 2023-02-23 21:41:39,890 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 98.629 -23512 10810 -34322 -34322 6.9123 6.2931 -0.8562 5.6594e+05 2023-02-23 21:41:49,213 INFO [main.py:643]
{rank 0/140} MD step = 215000 step time: 00:00:00.018265 Performance: 787.352 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-23 21:41:50,443 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 100.32 -23280 10995 -34275 -34275 6.9223 6.3102 -0.86015 5.6723e+05 2023-02-23 21:41:59,663 INFO [main.py:643]
{rank 0/140} MD step = 215500 step time: 00:00:00.018286 Performance: 787.439 ns/day 0.030 hours/ns 45.569 steps/s 2023-02-23 21:42:01,228 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 100.76 -23269 11044 -34312 -34312 6.9335 6.3231 -0.86519 5.6847e+05 2023-02-23 21:42:10,354 INFO [main.py:643]
{rank 0/140} MD step = 216000 step time: 00:00:00.018155 Performance: 787.486 ns/day 0.030 hours/ns 45.572 steps/s 2023-02-23 21:42:11,466 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 99.739 -23334 10931 -34266 -34266 6.9427 6.334 -0.8687 5.6981e+05 2023-02-23 21:42:21,030 INFO [main.py:643]
{rank 0/140} MD step = 216500 step time: 00:00:00.018235 Performance: 787.535 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-23 21:42:24,992 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 100.06 -23307 10967 -34274 -34274 6.9533 6.3428 -0.8669 5.7113e+05 2023-02-23 21:42:34,158 INFO [main.py:643]
{rank 0/140} MD step = 217000 step time: 00:00:00.018137 Performance: 787.179 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-23 21:42:35,397 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 99.499 -23387 10905 -34293 -34293 6.9692 6.3548 -0.86405 5.7232e+05 2023-02-23 21:42:44,647 INFO [main.py:643]
{rank 0/140} MD step = 217500 step time: 00:00:00.018200 Performance: 787.259 ns/day 0.030 hours/ns 45.559 steps/s 2023-02-23 21:42:45,870 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 99.488 -23371 10904 -34275 -34275 6.9815 6.3632 -0.86217 5.7359e+05 2023-02-23 21:42:55,031 INFO [main.py:643]
{rank 0/140} MD step = 218000 step time: 00:00:00.018187 Performance: 787.356 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-23 21:42:56,528 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 100.2 -23193 10982 -34175 -34175 6.9979 6.3749 -0.86284 5.7492e+05 2023-02-23 21:43:05,629 INFO [main.py:643]
{rank 0/140} MD step = 218500 step time: 00:00:00.018159 Performance: 787.418 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-23 21:43:06,726 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 101.41 -23317 11115 -34431 -34431 7.0093 6.3827 -0.86574 5.7626e+05 2023-02-23 21:43:16,029 INFO [main.py:643]
{rank 0/140} MD step = 219000 step time: 00:00:00.020851 Performance: 787.512 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-23 21:43:17,240 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 100.13 -23470 10975 -34444 -34444 7.018 6.3871 -0.86667 5.7757e+05 2023-02-23 21:43:26,648 INFO [main.py:643]
{rank 0/140} MD step = 219500 step time: 00:00:00.018218 Performance: 787.569 ns/day 0.030 hours/ns 45.577 steps/s 2023-02-23 21:43:27,999 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 99.576 -23463 10914 -34376 -34376 7.0299 6.3942 -0.86997 5.7889e+05 2023-02-23 21:43:37,421 INFO [main.py:643]
{rank 0/140} MD step = 220000 step time: 00:00:00.018377 Performance: 787.601 ns/day 0.030 hours/ns 45.579 steps/s 2023-02-23 21:43:38,425 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 101.75 -23285 11152 -34437 -34437 7.0424 6.4049 -0.87414 5.8019e+05 2023-02-23 21:43:48,472 INFO [main.py:643]
{rank 0/140} MD step = 220500 step time: 00:00:00.018245 Performance: 787.588 ns/day 0.030 hours/ns 45.578 steps/s 2023-02-23 21:43:49,837 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 101.19 -23216 11091 -34307 -34307 7.0554 6.4132 -0.87864 5.8147e+05 2023-02-23 21:43:59,113 INFO [main.py:643]
{rank 0/140} MD step = 221000 step time: 00:00:00.018159 Performance: 787.642 ns/day 0.030 hours/ns 45.581 steps/s 2023-02-23 21:44:00,161 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 101.03 -23307 11073 -34380 -34380 7.0665 6.4214 -0.88298 5.8276e+05 2023-02-23 21:44:09,461 INFO [main.py:643]
{rank 0/140} MD step = 221500 step time: 00:00:00.018190 Performance: 787.743 ns/day 0.030 hours/ns 45.587 steps/s 2023-02-23 21:44:10,670 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 98.854 -23502 10835 -34337 -34337 7.0734 6.4298 -0.88823 5.8418e+05 2023-02-23 21:44:20,235 INFO [main.py:643]
{rank 0/140} MD step = 222000 step time: 00:00:00.020107 Performance: 787.774 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-23 21:44:21,642 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 98.069 -23590 10748 -34339 -34339 7.0802 6.4398 -0.88689 5.8544e+05 2023-02-23 21:44:30,834 INFO [main.py:643]
{rank 0/140} MD step = 222500 step time: 00:00:00.018207 Performance: 787.833 ns/day 0.030 hours/ns 45.592 steps/s 2023-02-23 21:44:32,520 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 99.895 -23422 10949 -34371 -34371 7.0907 6.4447 -0.88855 5.8671e+05 2023-02-23 21:44:41,789 INFO [main.py:643]
{rank 0/140} MD step = 223000 step time: 00:00:00.018220 Performance: 787.835 ns/day 0.030 hours/ns 45.592 steps/s 2023-02-23 21:44:43,199 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 99.831 -23298 10942 -34240 -34240 7.101 6.4476 -0.88804 5.8799e+05 2023-02-23 21:44:52,478 INFO [main.py:643]
{rank 0/140} MD step = 223500 step time: 00:00:00.018159 Performance: 787.880 ns/day 0.030 hours/ns 45.595 steps/s 2023-02-23 21:44:54,015 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 97.479 -23684 10684 -34368 -34368 7.1115 6.4528 -0.88943 5.8932e+05 2023-02-23 21:45:03,125 INFO [main.py:643]
{rank 0/140} MD step = 224000 step time: 00:00:00.018168 Performance: 787.931 ns/day 0.030 hours/ns 45.598 steps/s 2023-02-23 21:45:06,452 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 100.58 -23311 11024 -34336 -34336 7.1188 6.4606 -0.89298 5.9065e+05 2023-02-23 21:45:15,587 INFO [main.py:643]
{rank 0/140} MD step = 224500 step time: 00:00:00.018196 Performance: 787.692 ns/day 0.030 hours/ns 45.584 steps/s 2023-02-23 21:45:19,314 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 98.869 -23526 10836 -34362 -34362 7.1273 6.4632 -0.89563 5.9196e+05 2023-02-23 21:45:28,661 INFO [main.py:643]
{rank 0/140} MD step = 225000 step time: 00:00:00.018321 Performance: 787.356 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-23 21:45:31,353 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 99.297 -23397 10883 -34280 -34280 7.1391 6.4703 -0.89953 5.9329e+05 2023-02-23 21:45:41,148 INFO [main.py:643]
{rank 0/140} MD step = 225500 step time: 00:00:00.018078 Performance: 787.115 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-23 21:45:43,385 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 100.1 -23578 10971 -34548 -34548 7.1474 6.4769 -0.90411 5.9462e+05 2023-02-23 21:45:52,530 INFO [main.py:643]
{rank 0/140} MD step = 226000 step time: 00:00:00.018087 Performance: 787.051 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-23 21:45:53,789 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 99.187 -23640 10871 -34511 -34511 7.1594 6.4856 -0.90446 5.9588e+05 2023-02-23 21:46:02,988 INFO [main.py:643]
{rank 0/140} MD step = 226500 step time: 00:00:00.018246 Performance: 787.133 ns/day 0.030 hours/ns 45.552 steps/s 2023-02-23 21:46:03,953 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 99.688 -23349 10926 -34275 -34275 7.1677 6.4945 -0.90153 5.9727e+05 2023-02-23 21:46:13,380 INFO [main.py:643]
{rank 0/140} MD step = 227000 step time: 00:00:00.018062 Performance: 787.225 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-23 21:46:14,307 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 100.55 -23083 11021 -34104 -34104 7.175 6.4983 -0.90137 5.9858e+05 2023-02-23 21:46:23,803 INFO [main.py:643]
{rank 0/140} MD step = 227500 step time: 00:00:00.018146 Performance: 787.313 ns/day 0.030 hours/ns 45.562 steps/s 2023-02-23 21:46:24,996 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 100.3 -23408 10993 -34400 -34400 7.1844 6.51 -0.89939 5.9988e+05 2023-02-23 21:46:34,123 INFO [main.py:643]
{rank 0/140} MD step = 228000 step time: 00:00:00.018153 Performance: 787.415 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-23 21:46:35,383 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 99.832 -23258 10942 -34199 -34199 7.1929 6.5128 -0.90027 6.0128e+05 2023-02-23 21:46:45,439 INFO [main.py:643]
{rank 0/140} MD step = 228500 step time: 00:00:00.018098 Performance: 787.362 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-23 21:46:47,709 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 99.647 -23176 10921 -34097 -34097 7.2049 6.5152 -0.9039 6.0265e+05 2023-02-23 21:46:56,827 INFO [main.py:643]
{rank 0/140} MD step = 229000 step time: 00:00:00.018139 Performance: 787.297 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-23 21:46:58,700 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 229000 45800 100.24 -23507 10987 -34493 -34493 7.2155 6.5187 -0.90198 6.0387e+05 2023-02-23 21:47:07,816 INFO [main.py:643]
{rank 0/140} MD step = 229500 step time: 00:00:00.018133 Performance: 787.294 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-23 21:47:10,504 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 99.579 -23373 10914 -34287 -34287 7.2267 6.5199 -0.90522 6.0519e+05 2023-02-23 21:47:19,632 INFO [main.py:643]
{rank 0/140} MD step = 230000 step time: 00:00:00.018183 Performance: 787.163 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-23 21:47:21,420 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 100.4 -23406 11004 -34410 -34410 7.2388 6.5228 -0.90847 6.0648e+05 2023-02-23 21:47:30,548 INFO [main.py:643]
{rank 0/140} MD step = 230500 step time: 00:00:00.018269 Performance: 787.172 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-23 21:47:32,723 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 99.526 -23468 10908 -34376 -34376 7.2537 6.529 -0.91321 6.0777e+05 2023-02-23 21:47:41,900 INFO [main.py:643]
{rank 0/140} MD step = 231000 step time: 00:00:00.018159 Performance: 787.114 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-23 21:47:43,725 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 100.13 -23348 10975 -34322 -34322 7.2656 6.5351 -0.91544 6.0905e+05 2023-02-23 21:47:52,907 INFO [main.py:643]
{rank 0/140} MD step = 231500 step time: 00:00:00.018248 Performance: 787.109 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-23 21:47:54,782 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 100.79 -23092 11047 -34139 -34139 7.2789 6.5398 -0.91335 6.1035e+05 2023-02-23 21:48:03,897 INFO [main.py:643]
{rank 0/140} MD step = 232000 step time: 00:00:00.018173 Performance: 787.107 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-23 21:48:05,765 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 98.908 -23313 10840 -34154 -34154 7.2901 6.5461 -0.91672 6.1159e+05 2023-02-23 21:48:15,109 INFO [main.py:643]
{rank 0/140} MD step = 232500 step time: 00:00:00.018202 Performance: 787.071 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-23 21:48:17,222 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 98.684 -23403 10816 -34219 -34219 7.2999 6.5512 -0.91573 6.129e+05 2023-02-23 21:48:26,341 INFO [main.py:643]
{rank 0/140} MD step = 233000 step time: 00:00:00.018116 Performance: 787.032 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-23 21:48:28,245 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 100.52 -23263 11017 -34280 -34280 7.3136 6.5543 -0.91919 6.1429e+05 2023-02-23 21:48:37,421 INFO [main.py:643]
{rank 0/140} MD step = 233500 step time: 00:00:00.018102 Performance: 787.016 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-23 21:48:39,473 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 100.45 -23556 11009 -34565 -34565 7.3256 6.5606 -0.92526 6.1557e+05 2023-02-23 21:48:48,613 INFO [main.py:643]
{rank 0/140} MD step = 234000 step time: 00:00:00.018241 Performance: 786.983 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-23 21:48:50,286 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 99.904 -23389 10950 -34338 -34338 7.3378 6.5686 -0.92687 6.1689e+05 2023-02-23 21:48:59,518 INFO [main.py:643]
{rank 0/140} MD step = 234500 step time: 00:00:00.018031 Performance: 786.995 ns/day 0.030 hours/ns 45.544 steps/s 2023-02-23 21:49:01,073 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 101.11 -23125 11081 -34207 -34207 7.3467 6.5845 -0.92721 6.1818e+05 2023-02-23 21:49:10,370 INFO [main.py:643]
{rank 0/140} MD step = 235000 step time: 00:00:00.018232 Performance: 787.014 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-23 21:49:11,987 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 100.61 -23320 11027 -34347 -34347 7.3569 6.5968 -0.9299 6.1943e+05 2023-02-23 21:49:21,146 INFO [main.py:643]
{rank 0/140} MD step = 235500 step time: 00:00:00.018180 Performance: 787.045 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-23 21:49:23,502 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 99.308 -23535 10884 -34419 -34419 7.3679 6.6083 -0.93159 6.2076e+05 2023-02-23 21:49:32,800 INFO [main.py:643]
{rank 0/140} MD step = 236000 step time: 00:00:00.018170 Performance: 786.942 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-23 21:49:34,668 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 100.17 -23308 10979 -34286 -34286 7.3789 6.6235 -0.93009 6.2216e+05 2023-02-23 21:49:43,865 INFO [main.py:643]
{rank 0/140} MD step = 236500 step time: 00:00:00.018280 Performance: 786.929 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-23 21:49:45,779 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 99.269 -23505 10880 -34385 -34385 7.3893 6.6361 -0.9335 6.2345e+05 2023-02-23 21:49:54,899 INFO [main.py:643]
{rank 0/140} MD step = 237000 step time: 00:00:00.018252 Performance: 786.921 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-23 21:49:56,006 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 99.131 -23559 10865 -34424 -34424 7.4069 6.643 -0.93781 6.2482e+05 2023-02-23 21:50:06,070 INFO [main.py:643]
{rank 0/140} MD step = 237500 step time: 00:00:00.020706 Performance: 786.892 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-23 21:50:08,142 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 99.904 -23296 10950 -34246 -34246 7.4157 6.6492 -0.9382 6.2611e+05 2023-02-23 21:50:17,281 INFO [main.py:643]
{rank 0/140} MD step = 238000 step time: 00:00:00.018334 Performance: 786.857 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-23 21:50:19,052 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 100.12 -23254 10973 -34227 -34227 7.4328 6.6555 -0.93943 6.2742e+05 2023-02-23 21:50:28,535 INFO [main.py:643]
{rank 0/140} MD step = 238500 step time: 00:00:00.018271 Performance: 786.816 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-23 21:50:29,761 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 99.963 -23385 10956 -34341 -34341 7.4446 6.6671 -0.94581 6.2876e+05 2023-02-23 21:50:39,827 INFO [main.py:643]
{rank 0/140} MD step = 239000 step time: 00:00:00.018208 Performance: 786.769 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-23 21:50:41,775 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 100.29 -23366 10992 -34358 -34358 7.4603 6.6723 -0.94821 6.3006e+05 2023-02-23 21:50:50,938 INFO [main.py:643]
{rank 0/140} MD step = 239500 step time: 00:00:00.018240 Performance: 786.750 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-23 21:50:52,816 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 101.42 -23135 11116 -34250 -34250 7.4724 6.6753 -0.94522 6.3138e+05 2023-02-23 21:51:02,262 INFO [main.py:643]
{rank 0/140} MD step = 240000 step time: 00:00:00.018189 Performance: 786.699 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-23 21:51:04,309 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 100.34 -23377 10998 -34374 -34374 7.4851 6.6825 -0.94678 6.3276e+05 2023-02-23 21:51:13,505 INFO [main.py:643]
{rank 0/140} MD step = 240500 step time: 00:00:00.018209 Performance: 786.660 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-23 21:51:15,196 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 100.91 -23524 11060 -34585 -34585 7.4974 6.6916 -0.95397 6.3403e+05 2023-02-23 21:51:24,683 INFO [main.py:643]
{rank 0/140} MD step = 241000 step time: 00:00:00.018182 Performance: 786.631 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-23 21:51:26,478 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 99.727 -23577 10930 -34507 -34507 7.5118 6.6941 -0.9584 6.3544e+05 2023-02-23 21:51:35,612 INFO [main.py:643]
{rank 0/140} MD step = 241500 step time: 00:00:00.018207 Performance: 786.639 ns/day 0.031 hours/ns 45.523 steps/s 2023-02-23 21:51:37,855 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 99.393 -23355 10894 -34249 -34249 7.5203 6.7001 -0.95964 6.3675e+05 2023-02-23 21:51:47,173 INFO [main.py:643]
{rank 0/140} MD step = 242000 step time: 00:00:00.018177 Performance: 786.554 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-23 21:51:49,644 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 98.522 -23500 10798 -34298 -34298 7.5387 6.7065 -0.96292 6.3808e+05 2023-02-23 21:51:58,934 INFO [main.py:643]
{rank 0/140} MD step = 242500 step time: 00:00:00.018250 Performance: 786.439 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-23 21:52:00,488 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 100.71 -23460 11038 -34497 -34497 7.5567 6.7119 -0.96601 6.394e+05 2023-02-23 21:52:09,935 INFO [main.py:643]
{rank 0/140} MD step = 243000 step time: 00:00:00.018231 Performance: 786.437 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-23 21:52:11,651 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 100.01 -23314 10962 -34276 -34276 7.571 6.7233 -0.96905 6.4074e+05 2023-02-23 21:52:20,793 INFO [main.py:643]
{rank 0/140} MD step = 243500 step time: 00:00:00.018176 Performance: 786.456 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-23 21:52:22,055 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 100.79 -23141 11047 -34188 -34188 7.5847 6.7305 -0.96602 6.4204e+05 2023-02-23 21:52:32,164 INFO [main.py:643]
{rank 0/140} MD step = 244000 step time: 00:00:00.018137 Performance: 786.400 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-23 21:52:34,930 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 99.859 -23301 10945 -34246 -34246 7.599 6.7392 -0.96676 6.4335e+05 2023-02-23 21:52:44,065 INFO [main.py:643]
{rank 0/140} MD step = 244500 step time: 00:00:00.018127 Performance: 786.266 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-23 21:52:45,361 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 99.6 -23464 10916 -34380 -34380 7.6088 6.741 -0.96836 6.4457e+05 2023-02-23 21:52:54,522 INFO [main.py:643]
{rank 0/140} MD step = 245000 step time: 00:00:00.018331 Performance: 786.343 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-23 21:52:56,968 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 99.879 -23495 10947 -34442 -34442 7.6199 6.7479 -0.96887 6.4594e+05 2023-02-23 21:53:06,154 INFO [main.py:643]
{rank 0/140} MD step = 245500 step time: 00:00:00.019519 Performance: 786.249 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-23 21:53:08,489 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 99.804 -23439 10939 -34378 -34378 7.6333 6.7569 -0.97247 6.4738e+05 2023-02-23 21:53:17,684 INFO [main.py:643]
{rank 0/140} MD step = 246000 step time: 00:00:00.018230 Performance: 786.171 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-23 21:53:20,577 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 99.1 -23640 10861 -34501 -34501 7.6444 6.7697 -0.97214 6.4872e+05 2023-02-23 21:53:32,412 INFO [main.py:643]
{rank 0/140} MD step = 246500 step time: 00:00:00.018267 Performance: 785.629 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-23 21:53:35,983 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 101.07 -23220 11077 -34297 -34297 7.6579 6.7827 -0.9723 6.5005e+05 2023-02-23 21:53:45,396 INFO [main.py:643]
{rank 0/140} MD step = 247000 step time: 00:00:00.018126 Performance: 785.342 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-23 21:53:46,829 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 99.072 -23542 10858 -34401 -34401 7.6695 6.7958 -0.97692 6.5139e+05 2023-02-23 21:53:57,361 INFO [main.py:643]
{rank 0/140} MD step = 247500 step time: 00:00:00.018212 Performance: 785.203 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-23 21:53:59,786 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 98.803 -23530 10829 -34359 -34359 7.6807 6.8094 -0.97716 6.5274e+05 2023-02-23 21:54:09,311 INFO [main.py:643]
{rank 0/140} MD step = 248000 step time: 00:00:00.018201 Performance: 785.066 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-23 21:54:10,702 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 99.253 -23432 10878 -34310 -34310 7.6939 6.8235 -0.98286 6.5396e+05 2023-02-23 21:54:19,858 INFO [main.py:643]
{rank 0/140} MD step = 248500 step time: 00:00:00.018199 Performance: 785.132 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-23 21:54:23,139 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 100.3 -23458 10993 -34451 -34451 7.7006 6.8378 -0.9856 6.5529e+05 2023-02-23 21:54:32,694 INFO [main.py:643]
{rank 0/140} MD step = 249000 step time: 00:00:00.018208 Performance: 784.870 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-23 21:54:35,167 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 101.82 -22995 11159 -34154 -34154 7.7164 6.8517 -0.9888 6.567e+05 2023-02-23 21:54:44,392 INFO [main.py:643]
{rank 0/140} MD step = 249500 step time: 00:00:00.018233 Performance: 784.771 ns/day 0.031 hours/ns 45.415 steps/s 2023-02-23 21:54:45,946 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 100.36 -23168 11000 -34168 -34168 7.7227 6.8596 -0.98964 6.5804e+05 2023-02-23 21:54:55,146 INFO [main.py:643]
{rank 0/140} MD step = 250000 step time: 00:00:00.018184 Performance: 784.808 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-23 21:54:56,460 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 99.381 -23358 10892 -34250 -34250 7.7313 6.8732 -0.99034 6.5936e+05 2023-02-23 21:55:05,663 INFO [main.py:643]
{rank 0/140} MD step = 250500 step time: 00:00:00.018152 Performance: 784.878 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-23 21:55:06,888 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 100.83 -23326 11051 -34378 -34378 7.745 6.8918 -0.99091 6.6062e+05 2023-02-23 21:55:16,062 INFO [main.py:643]
{rank 0/140} MD step = 251000 step time: 00:00:00.021045 Performance: 784.964 ns/day 0.031 hours/ns 45.426 steps/s 2023-02-23 21:55:17,146 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 101.27 -23294 11100 -34394 -34394 7.7545 6.8995 -0.99148 6.6199e+05 2023-02-23 21:55:27,206 INFO [main.py:643]
{rank 0/140} MD step = 251500 step time: 00:00:00.018114 Performance: 784.945 ns/day 0.031 hours/ns 45.425 steps/s 2023-02-23 21:55:28,521 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 100.37 -23354 11001 -34355 -34355 7.7709 6.9158 -0.99144 6.633e+05 2023-02-23 21:55:37,884 INFO [main.py:643]
{rank 0/140} MD step = 252000 step time: 00:00:00.018089 Performance: 784.992 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-23 21:55:40,208 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 99.663 -23416 10923 -34340 -34340 7.7847 6.9255 -0.99165 6.6465e+05 2023-02-23 21:55:49,441 INFO [main.py:643]
{rank 0/140} MD step = 252500 step time: 00:00:00.018186 Performance: 784.914 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-23 21:55:54,075 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 99.261 -23348 10879 -34227 -34227 7.7948 6.9394 -0.99522 6.6596e+05 2023-02-23 21:56:03,346 INFO [main.py:643]
{rank 0/140} MD step = 253000 step time: 00:00:00.018102 Performance: 784.506 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-23 21:56:04,036 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 100.82 -23533 11050 -34583 -34583 7.8106 6.9518 -0.99735 6.6726e+05 2023-02-23 21:56:14,747 INFO [main.py:643]
{rank 0/140} MD step = 253500 step time: 00:00:00.018215 Performance: 784.451 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-23 21:56:18,947 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 100.13 -23351 10974 -34325 -34325 7.8211 6.9652 -1.003 6.6857e+05 2023-02-23 21:56:28,112 INFO [main.py:643]
{rank 0/140} MD step = 254000 step time: 00:00:00.018245 Performance: 784.122 ns/day 0.031 hours/ns 45.377 steps/s 2023-02-23 21:56:29,192 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 101.04 -23051 11075 -34125 -34125 7.8331 6.9831 -1.0008 6.6988e+05 2023-02-23 21:56:38,619 INFO [main.py:643]
{rank 0/140} MD step = 254500 step time: 00:00:00.018310 Performance: 784.193 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-23 21:56:40,036 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 99.261 -23662 10879 -34542 -34542 7.8441 6.9993 -1.0012 6.7121e+05 2023-02-23 21:56:49,183 INFO [main.py:643]
{rank 0/140} MD step = 255000 step time: 00:00:00.018042 Performance: 784.257 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-23 21:56:49,902 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 98.539 -23721 10800 -34521 -34521 7.8592 7.0099 -0.99929 6.7248e+05 2023-02-23 21:56:59,652 INFO [main.py:643]
{rank 0/140} MD step = 255500 step time: 00:00:00.018325 Performance: 784.333 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-23 21:57:01,017 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 101.61 -23298 11137 -34435 -34435 7.8724 7.0261 -1.004 6.7384e+05 2023-02-23 21:57:10,218 INFO [main.py:643]
{rank 0/140} MD step = 256000 step time: 00:00:00.018177 Performance: 784.396 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-23 21:57:11,453 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 97.689 -23435 10707 -34141 -34141 7.8883 7.0399 -1.0007 6.7516e+05 2023-02-23 21:57:20,572 INFO [main.py:643]
{rank 0/140} MD step = 256500 step time: 00:00:00.018144 Performance: 784.487 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-23 21:57:22,105 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 99.721 -23530 10930 -34460 -34460 7.8963 7.0519 -1.0056 6.764e+05 2023-02-23 21:57:31,520 INFO [main.py:643]
{rank 0/140} MD step = 257000 step time: 00:00:00.018265 Performance: 784.496 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-23 21:57:33,615 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 101.17 -23277 11088 -34365 -34365 7.9059 7.0613 -1.0088 6.7765e+05 2023-02-23 21:57:42,769 INFO [main.py:643]
{rank 0/140} MD step = 257500 step time: 00:00:00.018138 Performance: 784.464 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-23 21:57:44,679 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 100.23 -23179 10986 -34164 -34164 7.9125 7.0738 -1.0039 6.7894e+05 2023-02-23 21:57:53,839 INFO [main.py:643]
{rank 0/140} MD step = 258000 step time: 00:00:00.018191 Performance: 784.456 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-23 21:57:55,607 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 99.953 -23579 10955 -34534 -34534 7.919 7.0864 -1.0012 6.8024e+05 2023-02-23 21:58:04,748 INFO [main.py:643]
{rank 0/140} MD step = 258500 step time: 00:00:00.018218 Performance: 784.470 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-23 21:58:06,672 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 99.459 -23357 10901 -34258 -34258 7.9268 7.101 -0.99918 6.8159e+05 2023-02-23 21:58:15,769 INFO [main.py:643]
{rank 0/140} MD step = 259000 step time: 00:00:00.018100 Performance: 784.470 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-23 21:58:17,587 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 99.783 -23448 10936 -34384 -34384 7.9379 7.1103 -0.99777 6.829e+05 2023-02-23 21:58:27,611 INFO [main.py:643]
{rank 0/140} MD step = 259500 step time: 00:00:00.018165 Performance: 784.356 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-23 21:58:30,389 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 98.725 -23657 10820 -34478 -34478 7.9499 7.1183 -1.0003 6.8416e+05 2023-02-23 21:58:39,746 INFO [main.py:643]
{rank 0/140} MD step = 260000 step time: 00:00:00.018269 Performance: 784.203 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-23 21:58:48,377 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 100.12 -23250 10973 -34223 -34223 7.9618 7.1333 -1.0002 6.8557e+05 2023-02-23 21:58:57,508 INFO [main.py:643]
{rank 0/140} MD step = 260500 step time: 00:00:00.018158 Performance: 783.282 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-23 21:58:58,952 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 99.501 -23364 10905 -34269 -34269 7.9747 7.1428 -1.0028 6.8679e+05 2023-02-23 21:59:08,108 INFO [main.py:643]
{rank 0/140} MD step = 261000 step time: 00:00:00.018066 Performance: 783.341 ns/day 0.031 hours/ns 45.332 steps/s 2023-02-23 21:59:09,938 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 101.36 -23107 11109 -34216 -34216 7.9871 7.1534 -1.003 6.8811e+05 2023-02-23 21:59:19,368 INFO [main.py:643]
{rank 0/140} MD step = 261500 step time: 00:00:00.018387 Performance: 783.310 ns/day 0.031 hours/ns 45.330 steps/s 2023-02-23 21:59:20,609 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 99.619 -23743 10918 -34661 -34661 7.9961 7.1648 -1.0013 6.8944e+05 2023-02-23 21:59:30,044 INFO [main.py:643]
{rank 0/140} MD step = 262000 step time: 00:00:00.018082 Performance: 783.358 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-23 21:59:31,398 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 99.576 -23458 10914 -34372 -34372 8.0061 7.1809 -1.002 6.9079e+05 2023-02-23 21:59:40,947 INFO [main.py:643]
{rank 0/140} MD step = 262500 step time: 00:00:00.018253 Performance: 783.375 ns/day 0.031 hours/ns 45.334 steps/s 2023-02-23 21:59:41,858 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 99.226 -23698 10875 -34573 -34573 8.0135 7.1958 -1.0016 6.9206e+05 2023-02-23 21:59:52,105 INFO [main.py:643]
{rank 0/140} MD step = 263000 step time: 00:00:00.018212 Performance: 783.357 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-23 21:59:53,915 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 97.994 -23653 10740 -34393 -34393 8.0198 7.2063 -1.006 6.9341e+05 2023-02-23 22:00:03,113 INFO [main.py:643]
{rank 0/140} MD step = 263500 step time: 00:00:00.018159 Performance: 783.360 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-23 22:00:03,950 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 98.839 -23590 10833 -34423 -34423 8.0257 7.2194 -1.0034 6.9461e+05 2023-02-23 22:00:13,773 INFO [main.py:643]
{rank 0/140} MD step = 264000 step time: 00:00:00.018214 Performance: 783.410 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-23 22:00:15,154 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 101.11 -23000 11081 -34081 -34081 8.0308 7.2296 -1.0043 6.9595e+05 2023-02-23 22:00:24,315 INFO [main.py:643]
{rank 0/140} MD step = 264500 step time: 00:00:00.018130 Performance: 783.475 ns/day 0.031 hours/ns 45.340 steps/s 2023-02-23 22:00:26,139 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 100.94 -23370 11063 -34433 -34433 8.0415 7.2493 -1.0071 6.9718e+05 2023-02-23 22:00:35,296 INFO [main.py:643]
{rank 0/140} MD step = 265000 step time: 00:00:00.018116 Performance: 783.482 ns/day 0.031 hours/ns 45.340 steps/s 2023-02-23 22:00:36,402 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 98.559 -23541 10802 -34344 -34344 8.0463 7.2606 -1.0121 6.9837e+05 2023-02-23 22:00:45,849 INFO [main.py:643]
{rank 0/140} MD step = 265500 step time: 00:00:00.018188 Performance: 783.545 ns/day 0.031 hours/ns 45.344 steps/s 2023-02-23 22:00:47,268 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 100.52 -23398 11017 -34415 -34415 8.0584 7.2742 -1.0158 6.9971e+05 2023-02-23 22:00:56,543 INFO [main.py:643]
{rank 0/140} MD step = 266000 step time: 00:00:00.018281 Performance: 783.589 ns/day 0.031 hours/ns 45.347 steps/s 2023-02-23 22:00:57,457 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 98.845 -23268 10834 -34101 -34101 8.0642 7.2799 -1.019 7.0114e+05 2023-02-23 22:01:07,355 INFO [main.py:643]
{rank 0/140} MD step = 266500 step time: 00:00:00.018255 Performance: 783.618 ns/day 0.031 hours/ns 45.348 steps/s 2023-02-23 22:01:08,570 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 100.47 -23412 11012 -34424 -34424 8.0803 7.2933 -1.0207 7.0253e+05 2023-02-23 22:01:18,038 INFO [main.py:643]
{rank 0/140} MD step = 267000 step time: 00:00:00.018212 Performance: 783.664 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-23 22:01:19,543 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 99.652 -23400 10922 -34322 -34322 8.0892 7.306 -1.024 7.038e+05 2023-02-23 22:01:28,748 INFO [main.py:643]
{rank 0/140} MD step = 267500 step time: 00:00:00.018332 Performance: 783.706 ns/day 0.031 hours/ns 45.353 steps/s 2023-02-23 22:01:30,377 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 100.65 -23196 11032 -34228 -34228 8.0974 7.3262 -1.0253 7.0516e+05 2023-02-23 22:01:39,847 INFO [main.py:643]
{rank 0/140} MD step = 268000 step time: 00:00:00.018302 Performance: 783.696 ns/day 0.031 hours/ns 45.353 steps/s 2023-02-23 22:01:41,747 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 100.03 -23406 10963 -34369 -34369 8.1091 7.3366 -1.0242 7.0645e+05 2023-02-23 22:01:50,904 INFO [main.py:643]
{rank 0/140} MD step = 268500 step time: 00:00:00.018283 Performance: 783.691 ns/day 0.031 hours/ns 45.353 steps/s 2023-02-23 22:01:52,342 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 100.22 -23383 10984 -34367 -34367 8.12 7.3497 -1.0255 7.0781e+05 2023-02-23 22:02:01,480 INFO [main.py:643]
{rank 0/140} MD step = 269000 step time: 00:00:00.018321 Performance: 783.751 ns/day 0.031 hours/ns 45.356 steps/s 2023-02-23 22:02:02,453 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 99.73 -23057 10931 -33988 -33988 8.1323 7.3666 -1.026 7.0916e+05 2023-02-23 22:02:12,444 INFO [main.py:643]
{rank 0/140} MD step = 269500 step time: 00:00:00.018200 Performance: 783.759 ns/day 0.031 hours/ns 45.356 steps/s 2023-02-23 22:02:14,192 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 99.883 -23378 10947 -34326 -34326 8.1425 7.3766 -1.0257 7.1044e+05 2023-02-23 22:02:23,457 INFO [main.py:643]
{rank 0/140} MD step = 270000 step time: 00:00:00.018204 Performance: 783.760 ns/day 0.031 hours/ns 45.356 steps/s 2023-02-23 22:02:24,683 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 99.42 -23389 10897 -34285 -34285 8.1544 7.3894 -1.0239 7.1178e+05 2023-02-23 22:02:33,990 INFO [main.py:643]
{rank 0/140} MD step = 270500 step time: 00:00:00.018143 Performance: 783.825 ns/day 0.031 hours/ns 45.360 steps/s 2023-02-23 22:02:35,326 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 101.76 -23027 11153 -34180 -34180 8.1659 7.4026 -1.0242 7.1317e+05 2023-02-23 22:02:44,783 INFO [main.py:643]
{rank 0/140} MD step = 271000 step time: 00:00:00.018188 Performance: 783.855 ns/day 0.031 hours/ns 45.362 steps/s 2023-02-23 22:02:47,097 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 100.09 -23549 10970 -34519 -34519 8.1814 7.4074 -1.0301 7.1441e+05 2023-02-23 22:02:56,280 INFO [main.py:643]
{rank 0/140} MD step = 271500 step time: 00:00:00.018217 Performance: 783.792 ns/day 0.031 hours/ns 45.358 steps/s 2023-02-23 22:02:57,650 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 100.05 -23496 10966 -34462 -34462 8.1988 7.4122 -1.0292 7.1578e+05 2023-02-23 22:03:07,946 INFO [main.py:643]
{rank 0/140} MD step = 272000 step time: 00:00:00.018251 Performance: 783.709 ns/day 0.031 hours/ns 45.354 steps/s 2023-02-23 22:03:09,489 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 101.4 -23271 11114 -34385 -34385 8.215 7.4189 -1.0284 7.1712e+05 2023-02-23 22:03:18,805 INFO [main.py:643]
{rank 0/140} MD step = 272500 step time: 00:00:00.018266 Performance: 783.730 ns/day 0.031 hours/ns 45.355 steps/s 2023-02-23 22:03:19,976 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 100.31 -23044 10994 -34038 -34038 8.2254 7.4318 -1.0355 7.1858e+05 2023-02-23 22:03:29,891 INFO [main.py:643]
{rank 0/140} MD step = 273000 step time: 00:00:00.018280 Performance: 783.722 ns/day 0.031 hours/ns 45.354 steps/s 2023-02-23 22:03:31,361 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 99.975 -23341 10957 -34299 -34299 8.2407 7.4408 -1.037 7.1991e+05 2023-02-23 22:03:41,000 INFO [main.py:643]
{rank 0/140} MD step = 273500 step time: 00:00:00.018069 Performance: 783.711 ns/day 0.031 hours/ns 45.354 steps/s 2023-02-23 22:03:42,717 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 101.63 -23229 11138 -34368 -34368 8.2535 7.4529 -1.0403 7.2119e+05 2023-02-23 22:03:52,031 INFO [main.py:643]
{rank 0/140} MD step = 274000 step time: 00:00:00.045570 Performance: 783.710 ns/day 0.031 hours/ns 45.354 steps/s 2023-02-23 22:03:54,109 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 102.41 -22802 11224 -34026 -34026 8.2684 7.461 -1.04 7.2259e+05 2023-02-23 22:04:05,386 INFO [main.py:643]
{rank 0/140} MD step = 274500 step time: 00:00:00.018116 Performance: 783.409 ns/day 0.031 hours/ns 45.336 steps/s 2023-02-23 22:04:08,004 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 100.24 -23344 10987 -34331 -34331 8.2781 7.4693 -1.043 7.2385e+05 2023-02-23 22:04:17,133 INFO [main.py:643]
{rank 0/140} MD step = 275000 step time: 00:00:00.018199 Performance: 783.316 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-23 22:04:18,127 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 99.5 -23345 10905 -34250 -34250 8.294 7.4752 -1.0381 7.251e+05 2023-02-23 22:04:27,892 INFO [main.py:643]
{rank 0/140} MD step = 275500 step time: 00:00:00.018121 Performance: 783.351 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-23 22:04:29,403 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 100.14 -23370 10976 -34346 -34346 8.3068 7.481 -1.0383 7.2629e+05 2023-02-23 22:04:38,877 INFO [main.py:643]
{rank 0/140} MD step = 276000 step time: 00:00:00.018225 Performance: 783.357 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-23 22:04:39,940 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 99.813 -23440 10940 -34380 -34380 8.3218 7.4893 -1.0396 7.2758e+05 2023-02-23 22:04:49,704 INFO [main.py:643]
{rank 0/140} MD step = 276500 step time: 00:00:00.018146 Performance: 783.382 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-23 22:04:51,205 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 99.803 -23377 10939 -34315 -34315 8.3329 7.4957 -1.0391 7.2882e+05 2023-02-23 22:05:00,480 INFO [main.py:643]
{rank 0/140} MD step = 277000 step time: 00:00:00.019210 Performance: 783.415 ns/day 0.031 hours/ns 45.337 steps/s 2023-02-23 22:05:01,615 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 99.33 -23491 10887 -34378 -34378 8.3415 7.501 -1.0444 7.301e+05 2023-02-23 22:05:10,991 INFO [main.py:643]
{rank 0/140} MD step = 277500 step time: 00:00:00.018352 Performance: 783.481 ns/day 0.031 hours/ns 45.340 steps/s 2023-02-23 22:05:12,250 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 99.967 -23267 10957 -34223 -34223 8.3537 7.5122 -1.0449 7.3133e+05 2023-02-23 22:05:21,699 INFO [main.py:643]
{rank 0/140} MD step = 278000 step time: 00:00:00.018064 Performance: 783.522 ns/day 0.031 hours/ns 45.343 steps/s 2023-02-23 22:05:22,990 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 99.787 -23201 10937 -34137 -34137 8.3685 7.5226 -1.0491 7.3253e+05 2023-02-23 22:05:32,435 INFO [main.py:643]
{rank 0/140} MD step = 278500 step time: 00:00:00.018155 Performance: 783.559 ns/day 0.031 hours/ns 45.345 steps/s 2023-02-23 22:05:33,861 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 100.29 -23544 10992 -34537 -34537 8.3833 7.5335 -1.0479 7.3386e+05 2023-02-23 22:05:43,177 INFO [main.py:643]
{rank 0/140} MD step = 279000 step time: 00:00:00.018108 Performance: 783.595 ns/day 0.031 hours/ns 45.347 steps/s 2023-02-23 22:05:44,583 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 100.14 -23496 10975 -34471 -34471 8.3958 7.5379 -1.0465 7.3523e+05 2023-02-23 22:05:53,745 INFO [main.py:643]
{rank 0/140} MD step = 279500 step time: 00:00:00.018115 Performance: 783.654 ns/day 0.031 hours/ns 45.350 steps/s 2023-02-23 22:05:55,577 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 102.78 -23088 11264 -34352 -34352 8.4055 7.5443 -1.0549 7.3658e+05 2023-02-23 22:06:04,696 INFO [main.py:643]
{rank 0/140} MD step = 280000 step time: 00:00:00.018040 Performance: 783.663 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-23 22:06:06,380 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 101.03 -23208 11073 -34281 -34281 8.4156 7.5497 -1.0566 7.3793e+05 2023-02-23 22:06:15,752 INFO [main.py:643]
{rank 0/140} MD step = 280500 step time: 00:00:00.018211 Performance: 783.659 ns/day 0.031 hours/ns 45.351 steps/s 2023-02-23 22:06:16,670 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 98.281 -23680 10772 -34452 -34452 8.4262 7.5589 -1.0501 7.3917e+05 2023-02-23 22:06:26,638 INFO [main.py:643]
{rank 0/140} MD step = 281000 step time: 00:00:00.018186 Performance: 783.677 ns/day 0.031 hours/ns 45.352 steps/s 2023-02-23 22:06:27,848 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 100.08 -23447 10969 -34416 -34416 8.435 7.5616 -1.0531 7.4053e+05 2023-02-23 22:06:37,135 INFO [main.py:643]
{rank 0/140} MD step = 281500 step time: 00:00:00.018259 Performance: 783.743 ns/day 0.031 hours/ns 45.356 steps/s 2023-02-23 22:06:38,479 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 99.351 -23310 10889 -34199 -34199 8.4451 7.5687 -1.0555 7.419e+05 2023-02-23 22:06:48,140 INFO [main.py:643]
{rank 0/140} MD step = 282000 step time: 00:00:00.018128 Performance: 783.746 ns/day 0.031 hours/ns 45.356 steps/s 2023-02-23 22:06:49,708 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 98.246 -23563 10768 -34331 -34331 8.456 7.5778 -1.0589 7.4313e+05 2023-02-23 22:06:58,900 INFO [main.py:643]
{rank 0/140} MD step = 282500 step time: 00:00:00.018161 Performance: 783.779 ns/day 0.031 hours/ns 45.358 steps/s 2023-02-23 22:07:00,114 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 100.39 -23183 11003 -34186 -34186 8.463 7.5917 -1.0563 7.4438e+05 2023-02-23 22:07:09,464 INFO [main.py:643]
{rank 0/140} MD step = 283000 step time: 00:00:00.018228 Performance: 783.837 ns/day 0.031 hours/ns 45.361 steps/s 2023-02-23 22:07:10,958 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 100.07 -23406 10967 -34374 -34374 8.4644 7.6009 -1.0623 7.457e+05 2023-02-23 22:07:20,149 INFO [main.py:643]
{rank 0/140} MD step = 283500 step time: 00:00:00.018254 Performance: 783.879 ns/day 0.031 hours/ns 45.363 steps/s 2023-02-23 22:07:21,275 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 99.71 -23468 10928 -34397 -34397 8.4699 7.6033 -1.0635 7.4712e+05 2023-02-23 22:07:30,531 INFO [main.py:643]
{rank 0/140} MD step = 284000 step time: 00:00:00.018302 Performance: 783.959 ns/day 0.031 hours/ns 45.368 steps/s 2023-02-23 22:07:31,703 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 99.941 -23349 10954 -34303 -34303 8.4729 7.6123 -1.0646 7.4841e+05 2023-02-23 22:07:40,977 INFO [main.py:643]
{rank 0/140} MD step = 284500 step time: 00:00:00.018247 Performance: 784.031 ns/day 0.031 hours/ns 45.372 steps/s 2023-02-23 22:07:42,041 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 98.824 -23376 10831 -34207 -34207 8.4757 7.6166 -1.068 7.4978e+05 2023-02-23 22:07:51,422 INFO [main.py:643]
{rank 0/140} MD step = 285000 step time: 00:00:00.018081 Performance: 784.103 ns/day 0.031 hours/ns 45.376 steps/s 2023-02-23 22:07:52,476 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 99 -23549 10850 -34399 -34399 8.4822 7.6222 -1.0707 7.5103e+05 2023-02-23 22:08:01,848 INFO [main.py:643]
{rank 0/140} MD step = 285500 step time: 00:00:00.018296 Performance: 784.177 ns/day 0.031 hours/ns 45.381 steps/s 2023-02-23 22:08:02,519 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 100.38 -23313 11002 -34315 -34315 8.4882 7.627 -1.0704 7.5232e+05 2023-02-23 22:08:12,319 INFO [main.py:643]
{rank 0/140} MD step = 286000 step time: 00:00:00.018063 Performance: 784.245 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-23 22:08:13,551 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 100.17 -23235 10979 -34214 -34214 8.4927 7.6347 -1.0666 7.5359e+05 2023-02-23 22:08:22,841 INFO [main.py:643]
{rank 0/140} MD step = 286500 step time: 00:00:00.018164 Performance: 784.306 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-23 22:08:24,016 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 99.986 -23442 10959 -34400 -34400 8.4964 7.6435 -1.0685 7.5487e+05 2023-02-23 22:08:33,269 INFO [main.py:643]
{rank 0/140} MD step = 287000 step time: 00:00:00.018160 Performance: 784.379 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-23 22:08:33,894 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 99.126 -23496 10864 -34360 -34360 8.5022 7.6546 -1.0734 7.5618e+05 2023-02-23 22:08:43,654 INFO [main.py:643]
{rank 0/140} MD step = 287500 step time: 00:00:00.018215 Performance: 784.457 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-23 22:08:44,805 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 100.45 -23367 11010 -34376 -34376 8.5069 7.6658 -1.0661 7.5746e+05 2023-02-23 22:08:54,019 INFO [main.py:643]
{rank 0/140} MD step = 288000 step time: 00:00:00.018237 Performance: 784.538 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-23 22:08:55,262 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 100.02 -23361 10962 -34323 -34323 8.5202 7.671 -1.0678 7.5876e+05 2023-02-23 22:09:04,424 INFO [main.py:643]
{rank 0/140} MD step = 288500 step time: 00:00:00.018046 Performance: 784.613 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-23 22:09:05,932 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 101.12 -23309 11083 -34392 -34392 8.5271 7.681 -1.0714 7.6011e+05 2023-02-23 22:09:15,084 INFO [main.py:643]
{rank 0/140} MD step = 289000 step time: 00:00:00.018048 Performance: 784.656 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-23 22:09:16,162 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 101.03 -23324 11073 -34397 -34397 8.5372 7.6912 -1.0725 7.6142e+05 2023-02-23 22:09:26,249 INFO [main.py:643]
{rank 0/140} MD step = 289500 step time: 00:00:00.018097 Performance: 784.637 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-23 22:09:27,751 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 99.192 -23508 10872 -34380 -34380 8.5537 7.6995 -1.0745 7.6275e+05 2023-02-23 22:09:36,994 INFO [main.py:643]
{rank 0/140} MD step = 290000 step time: 00:00:00.018674 Performance: 784.670 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-23 22:09:38,775 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 99.516 -23340 10907 -34247 -34247 8.5684 7.7167 -1.0753 7.64e+05 2023-02-23 22:09:47,895 INFO [main.py:643]
{rank 0/140} MD step = 290500 step time: 00:00:00.018070 Performance: 784.683 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-23 22:09:49,502 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 99.607 -23341 10917 -34258 -34258 8.5794 7.7299 -1.0765 7.6531e+05 2023-02-23 22:09:58,658 INFO [main.py:643]
{rank 0/140} MD step = 291000 step time: 00:00:00.018277 Performance: 784.714 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-23 22:10:00,159 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 100.94 -23330 11063 -34393 -34393 8.5858 7.7445 -1.0797 7.6661e+05 2023-02-23 22:10:09,291 INFO [main.py:643]
{rank 0/140} MD step = 291500 step time: 00:00:00.018268 Performance: 784.760 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-23 22:10:10,598 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 100.21 -23129 10983 -34112 -34112 8.6016 7.7553 -1.0831 7.6794e+05 2023-02-23 22:10:19,959 INFO [main.py:643]
{rank 0/140} MD step = 292000 step time: 00:00:00.018273 Performance: 784.802 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-23 22:10:21,230 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 100.3 -23259 10993 -34252 -34252 8.6188 7.7649 -1.0868 7.6922e+05 2023-02-23 22:10:30,497 INFO [main.py:643]
{rank 0/140} MD step = 292500 step time: 00:00:00.018064 Performance: 784.859 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-23 22:10:32,480 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 100.43 -23482 11007 -34490 -34490 8.6355 7.7774 -1.0861 7.705e+05 2023-02-23 22:10:41,702 INFO [main.py:643]
{rank 0/140} MD step = 293000 step time: 00:00:00.018133 Performance: 784.835 ns/day 0.031 hours/ns 45.419 steps/s 2023-02-23 22:10:43,146 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 97.52 -23578 10688 -34266 -34266 8.6494 7.7846 -1.0852 7.7182e+05 2023-02-23 22:10:52,348 INFO [main.py:643]
{rank 0/140} MD step = 293500 step time: 00:00:00.018267 Performance: 784.879 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-23 22:10:53,585 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 99.048 -23450 10856 -34306 -34306 8.6649 7.7965 -1.0872 7.7319e+05 2023-02-23 22:11:02,815 INFO [main.py:643]
{rank 0/140} MD step = 294000 step time: 00:00:00.018215 Performance: 784.945 ns/day 0.031 hours/ns 45.425 steps/s 2023-02-23 22:11:04,227 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 99.093 -23581 10861 -34442 -34442 8.6796 7.8033 -1.0901 7.745e+05 2023-02-23 22:11:14,339 INFO [main.py:643]
{rank 0/140} MD step = 294500 step time: 00:00:00.018216 Performance: 784.882 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-23 22:11:15,359 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 100.23 -23383 10985 -34368 -34368 8.6989 7.8175 -1.0916 7.7585e+05 2023-02-23 22:11:24,599 INFO [main.py:643]
{rank 0/140} MD step = 295000 step time: 00:00:00.018165 Performance: 784.973 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-23 22:11:25,553 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 101.74 -23034 11150 -34184 -34184 8.709 7.8291 -1.0929 7.7715e+05 2023-02-23 22:11:35,368 INFO [main.py:643]
{rank 0/140} MD step = 295500 step time: 00:00:00.018198 Performance: 785.001 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-23 22:11:36,808 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 99.8 -23504 10938 -34442 -34442 8.7222 7.8432 -1.0944 7.7838e+05 2023-02-23 22:11:46,014 INFO [main.py:643]
{rank 0/140} MD step = 296000 step time: 00:00:00.020871 Performance: 785.045 ns/day 0.031 hours/ns 45.431 steps/s 2023-02-23 22:11:47,464 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 100.69 -23146 11036 -34183 -34183 8.7352 7.8528 -1.0997 7.7971e+05 2023-02-23 22:11:56,616 INFO [main.py:643]
{rank 0/140} MD step = 296500 step time: 00:00:00.018211 Performance: 785.093 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-23 22:11:58,001 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 100.28 -23449 10990 -34439 -34439 8.7507 7.8639 -1.1028 7.8101e+05 2023-02-23 22:12:07,369 INFO [main.py:643]
{rank 0/140} MD step = 297000 step time: 00:00:00.018146 Performance: 785.123 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-23 22:12:09,163 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 100.16 -23447 10977 -34424 -34424 8.7618 7.8755 -1.1048 7.8227e+05 2023-02-23 22:12:18,451 INFO [main.py:643]
{rank 0/140} MD step = 297500 step time: 00:00:00.018158 Performance: 785.114 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-23 22:12:20,267 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 101.3 -23204 11103 -34307 -34307 8.7701 7.8898 -1.1083 7.8351e+05 2023-02-23 22:12:31,255 INFO [main.py:643]
{rank 0/140} MD step = 298000 step time: 00:00:00.018173 Performance: 784.899 ns/day 0.031 hours/ns 45.422 steps/s 2023-02-23 22:12:32,824 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 100.73 -23136 11040 -34177 -34177 8.7833 7.9025 -1.1097 7.8484e+05 2023-02-23 22:12:42,039 INFO [main.py:643]
{rank 0/140} MD step = 298500 step time: 00:00:00.018255 Performance: 784.926 ns/day 0.031 hours/ns 45.424 steps/s 2023-02-23 22:12:43,547 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 100.35 -23506 10998 -34504 -34504 8.7976 7.9128 -1.1116 7.8613e+05 2023-02-23 22:12:52,785 INFO [main.py:643]
{rank 0/140} MD step = 299000 step time: 00:00:00.018215 Performance: 784.957 ns/day 0.031 hours/ns 45.426 steps/s 2023-02-23 22:12:54,280 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 100.2 -23362 10982 -34344 -34344 8.8134 7.9275 -1.1155 7.8748e+05 2023-02-23 22:13:03,537 INFO [main.py:643]
{rank 0/140} MD step = 299500 step time: 00:00:00.018182 Performance: 784.987 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-23 22:13:05,120 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 98.957 -23544 10846 -34389 -34389 8.8263 7.9446 -1.1147 7.8882e+05 2023-02-23 22:13:14,331 INFO [main.py:643]
{rank 0/140} MD step = 300000 step time: 00:00:00.018293 Performance: 785.013 ns/day 0.031 hours/ns 45.429 steps/s 2023-02-23 22:13:15,342 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 100.71 -23272 11037 -34309 -34309 8.8429 7.9587 -1.1158 7.9013e+05 2023-02-23 22:13:25,341 INFO [main.py:643]
{rank 0/140} MD step = 300500 step time: 00:00:00.018135 Performance: 785.012 ns/day 0.031 hours/ns 45.429 steps/s 2023-02-23 22:13:27,202 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 100.53 -23284 11018 -34302 -34302 8.8546 7.9718 -1.1168 7.9134e+05 2023-02-23 22:13:36,409 INFO [main.py:643]
{rank 0/140} MD step = 301000 step time: 00:00:00.019148 Performance: 785.005 ns/day 0.031 hours/ns 45.429 steps/s 2023-02-23 22:13:37,581 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 100.36 -23235 11000 -34235 -34235 8.8639 7.9815 -1.1192 7.9254e+05 2023-02-23 22:13:47,258 INFO [main.py:643]
{rank 0/140} MD step = 301500 step time: 00:00:00.018298 Performance: 785.023 ns/day 0.031 hours/ns 45.430 steps/s 2023-02-23 22:13:48,585 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 100.68 -23253 11034 -34287 -34287 8.8783 7.9912 -1.1205 7.9391e+05 2023-02-23 22:13:58,712 INFO [main.py:643]
{rank 0/140} MD step = 302000 step time: 00:00:00.018254 Performance: 784.970 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-23 22:14:00,178 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 99.783 -23583 10936 -34520 -34520 8.8882 8.0062 -1.1205 7.9512e+05 2023-02-23 22:14:09,661 INFO [main.py:643]
{rank 0/140} MD step = 302500 step time: 00:00:00.018233 Performance: 784.977 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-23 22:14:11,412 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 99.639 -23453 10921 -34374 -34374 8.8975 8.0161 -1.1254 7.9646e+05 2023-02-23 22:14:20,596 INFO [main.py:643]
{rank 0/140} MD step = 303000 step time: 00:00:00.018280 Performance: 784.986 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-23 22:14:23,683 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 100.61 -23252 11027 -34279 -34279 8.9086 8.0284 -1.1243 7.9774e+05 2023-02-23 22:14:33,144 INFO [main.py:643]
{rank 0/140} MD step = 303500 step time: 00:00:00.018278 Performance: 784.805 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-23 22:14:34,149 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 99.23 -23454 10876 -34330 -34330 8.9319 8.0423 -1.1298 7.9907e+05 2023-02-23 22:14:43,693 INFO [main.py:643]
{rank 0/140} MD step = 304000 step time: 00:00:00.018205 Performance: 784.859 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-23 22:14:44,353 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 99.817 -23519 10940 -34460 -34460 8.9409 8.0514 -1.1294 8.0037e+05 2023-02-23 22:14:54,117 INFO [main.py:643]
{rank 0/140} MD step = 304500 step time: 00:00:00.022413 Performance: 784.927 ns/day 0.031 hours/ns 45.424 steps/s 2023-02-23 22:14:55,429 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 100.22 -23329 10985 -34314 -34314 8.9504 8.0629 -1.1286 8.0166e+05 2023-02-23 22:15:04,584 INFO [main.py:643]
{rank 0/140} MD step = 305000 step time: 00:00:00.018126 Performance: 784.990 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-23 22:15:05,548 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 99.108 -23374 10862 -34237 -34237 8.9612 8.0724 -1.1319 8.0303e+05 2023-02-23 22:15:14,948 INFO [main.py:643]
{rank 0/140} MD step = 305500 step time: 00:00:00.018092 Performance: 785.065 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-23 22:15:16,724 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 99.492 -23529 10904 -34433 -34433 8.9744 8.0808 -1.1327 8.043e+05 2023-02-23 22:15:25,901 INFO [main.py:643]
{rank 0/140} MD step = 306000 step time: 00:00:00.018219 Performance: 785.071 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-23 22:15:27,426 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 99.556 -23599 10911 -34510 -34510 8.9853 8.0827 -1.1351 8.056e+05 2023-02-23 22:15:36,887 INFO [main.py:643]
{rank 0/140} MD step = 306500 step time: 00:00:00.018214 Performance: 785.073 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-23 22:15:38,082 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 100.09 -23379 10970 -34349 -34349 8.9972 8.0881 -1.1351 8.0695e+05 2023-02-23 22:15:47,946 INFO [main.py:643]
{rank 0/140} MD step = 307000 step time: 00:00:00.018263 Performance: 785.067 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-23 22:15:50,137 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 101.03 -23305 11073 -34378 -34378 9.0043 8.0944 -1.1356 8.0843e+05 2023-02-23 22:15:59,532 INFO [main.py:643]
{rank 0/140} MD step = 307500 step time: 00:00:00.018260 Performance: 785.000 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-23 22:16:01,845 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 100.71 -23372 11038 -34411 -34411 9.0163 8.1003 -1.137 8.0971e+05 2023-02-23 22:16:11,039 INFO [main.py:643]
{rank 0/140} MD step = 308000 step time: 00:00:00.018413 Performance: 784.942 ns/day 0.031 hours/ns 45.425 steps/s 2023-02-23 22:16:13,487 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 100.88 -23344 11057 -34401 -34401 9.0269 8.1135 -1.1379 8.1112e+05 2023-02-23 22:16:22,951 INFO [main.py:643]
{rank 0/140} MD step = 308500 step time: 00:00:00.018249 Performance: 784.837 ns/day 0.031 hours/ns 45.419 steps/s 2023-02-23 22:16:24,537 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 100.17 -23288 10979 -34267 -34267 9.0387 8.1275 -1.1402 8.1245e+05 2023-02-23 22:16:34,131 INFO [main.py:643]
{rank 0/140} MD step = 309000 step time: 00:00:00.018191 Performance: 784.818 ns/day 0.031 hours/ns 45.418 steps/s 2023-02-23 22:16:37,838 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 100.45 -23423 11010 -34433 -34433 9.0552 8.1403 -1.1416 8.137e+05 2023-02-23 22:16:47,091 INFO [main.py:643]
{rank 0/140} MD step = 309500 step time: 00:00:00.018594 Performance: 784.593 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-23 22:16:49,513 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 99.509 -23426 10906 -34332 -34332 9.0684 8.1499 -1.1377 8.1504e+05 2023-02-23 22:16:58,679 INFO [main.py:643]
{rank 0/140} MD step = 310000 step time: 00:00:00.018205 Performance: 784.527 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-23 22:17:01,956 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 101.06 -23263 11077 -34340 -34340 9.0791 8.1593 -1.1374 8.164e+05 2023-02-23 22:17:11,690 INFO [main.py:643]
{rank 0/140} MD step = 310500 step time: 00:00:00.018222 Performance: 784.298 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-23 22:17:13,861 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 98.059 -23668 10747 -34415 -34415 9.094 8.1664 -1.1385 8.177e+05 2023-02-23 22:17:22,979 INFO [main.py:643]
{rank 0/140} MD step = 311000 step time: 00:00:00.018166 Performance: 784.267 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-23 22:17:25,212 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 100.7 -23127 11037 -34164 -34164 9.1033 8.1754 -1.1425 8.1903e+05 2023-02-23 22:17:34,339 INFO [main.py:643]
{rank 0/140} MD step = 311500 step time: 00:00:00.018302 Performance: 784.227 ns/day 0.031 hours/ns 45.384 steps/s 2023-02-23 22:17:36,471 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 102.15 -23231 11196 -34428 -34428 9.1131 8.1898 -1.1413 8.2036e+05 2023-02-23 22:17:45,740 INFO [main.py:643]
{rank 0/140} MD step = 312000 step time: 00:00:00.018120 Performance: 784.184 ns/day 0.031 hours/ns 45.381 steps/s 2023-02-23 22:17:47,720 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 100.19 -23304 10981 -34285 -34285 9.1264 8.2011 -1.143 8.2171e+05 2023-02-23 22:17:57,351 INFO [main.py:643]
{rank 0/140} MD step = 312500 step time: 00:00:00.018157 Performance: 784.116 ns/day 0.031 hours/ns 45.377 steps/s 2023-02-23 22:17:59,905 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 99.751 -23233 10933 -34165 -34165 9.1425 8.2168 -1.1476 8.2294e+05 2023-02-23 22:18:09,068 INFO [main.py:643]
{rank 0/140} MD step = 313000 step time: 00:00:00.018330 Performance: 784.037 ns/day 0.031 hours/ns 45.372 steps/s 2023-02-23 22:18:11,136 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 99.712 -23620 10929 -34549 -34549 9.1555 8.2302 -1.149 8.2415e+05 2023-02-23 22:18:20,544 INFO [main.py:643]
{rank 0/140} MD step = 313500 step time: 00:00:00.018238 Performance: 783.985 ns/day 0.031 hours/ns 45.369 steps/s 2023-02-23 22:18:22,616 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 99.353 -23498 10889 -34387 -34387 9.1723 8.2432 -1.1481 8.2548e+05 2023-02-23 22:18:31,799 INFO [main.py:643]
{rank 0/140} MD step = 314000 step time: 00:00:00.018355 Performance: 783.958 ns/day 0.031 hours/ns 45.368 steps/s 2023-02-23 22:18:36,607 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 100.39 -23323 11003 -34326 -34326 9.1867 8.2562 -1.1537 8.2686e+05 2023-02-23 22:18:46,996 INFO [main.py:643]
{rank 0/140} MD step = 314500 step time: 00:00:00.018142 Performance: 783.486 ns/day 0.031 hours/ns 45.341 steps/s 2023-02-23 22:18:48,838 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 99.493 -23283 10905 -34188 -34188 9.2018 8.2686 -1.1542 8.2812e+05 2023-02-23 22:18:58,297 INFO [main.py:643]
{rank 0/140} MD step = 315000 step time: 00:00:00.018255 Performance: 783.455 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-23 22:19:00,608 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 100.12 -23150 10973 -34124 -34124 9.2142 8.2791 -1.1544 8.2951e+05 2023-02-23 22:19:09,889 INFO [main.py:643]
{rank 0/140} MD step = 315500 step time: 00:00:00.018216 Performance: 783.392 ns/day 0.031 hours/ns 45.335 steps/s 2023-02-23 22:19:11,027 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 100.24 -23159 10987 -34146 -34146 9.2291 8.2942 -1.1568 8.3077e+05 2023-02-23 22:19:21,098 INFO [main.py:643]
{rank 0/140} MD step = 316000 step time: 00:00:00.018253 Performance: 783.372 ns/day 0.031 hours/ns 45.334 steps/s 2023-02-23 22:19:22,515 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 99.158 -23415 10868 -34283 -34283 9.243 8.306 -1.1576 8.3203e+05 2023-02-23 22:19:32,280 INFO [main.py:643]
{rank 0/140} MD step = 316500 step time: 00:00:00.020673 Performance: 783.355 ns/day 0.031 hours/ns 45.333 steps/s 2023-02-23 22:19:34,515 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 101.01 -23227 11070 -34298 -34298 9.2512 8.3164 -1.1584 8.334e+05 2023-02-23 22:19:43,983 INFO [main.py:643]
{rank 0/140} MD step = 317000 step time: 00:00:00.018236 Performance: 783.279 ns/day 0.031 hours/ns 45.329 steps/s 2023-02-23 22:19:46,055 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 99.854 -23286 10944 -34230 -34230 9.2626 8.331 -1.1564 8.3482e+05 2023-02-23 22:19:55,238 INFO [main.py:643]
{rank 0/140} MD step = 317500 step time: 00:00:00.018140 Performance: 783.254 ns/day 0.031 hours/ns 45.327 steps/s 2023-02-23 22:19:58,083 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 99.614 -23477 10918 -34394 -34394 9.2759 8.3453 -1.1618 8.3616e+05 2023-02-23 22:20:07,421 INFO [main.py:643]
{rank 0/140} MD step = 318000 step time: 00:00:00.018249 Performance: 783.125 ns/day 0.031 hours/ns 45.320 steps/s 2023-02-23 22:20:09,612 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 99.959 -23398 10956 -34353 -34353 9.2849 8.3563 -1.162 8.3749e+05 2023-02-23 22:20:19,186 INFO [main.py:643]
{rank 0/140} MD step = 318500 step time: 00:00:00.018305 Performance: 783.044 ns/day 0.031 hours/ns 45.315 steps/s 2023-02-23 22:20:20,560 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 102.69 -23180 11254 -34435 -34435 9.2981 8.3631 -1.1609 8.3877e+05 2023-02-23 22:20:30,496 INFO [main.py:643]
{rank 0/140} MD step = 319000 step time: 00:00:00.018125 Performance: 783.013 ns/day 0.031 hours/ns 45.313 steps/s 2023-02-23 22:20:33,121 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 101.44 -23205 11118 -34323 -34323 9.3081 8.3715 -1.1624 8.4009e+05 2023-02-23 22:20:42,333 INFO [main.py:643]
{rank 0/140} MD step = 319500 step time: 00:00:00.018176 Performance: 782.924 ns/day 0.031 hours/ns 45.308 steps/s 2023-02-23 22:20:45,038 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 100.79 -23287 11046 -34334 -34334 9.3197 8.3731 -1.1614 8.414e+05 2023-02-23 22:20:54,280 INFO [main.py:643]
{rank 0/140} MD step = 320000 step time: 00:00:00.018066 Performance: 782.823 ns/day 0.031 hours/ns 45.302 steps/s 2023-02-23 22:20:58,604 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 100.01 -23392 10962 -34354 -34354 9.3343 8.3764 -1.1658 8.4265e+05 2023-02-23 22:21:07,836 INFO [main.py:643]
{rank 0/140} MD step = 320500 step time: 00:00:00.018401 Performance: 782.544 ns/day 0.031 hours/ns 45.286 steps/s 2023-02-23 22:21:14,897 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 99.171 -23613 10869 -34482 -34482 9.3461 8.3821 -1.1673 8.4402e+05 2023-02-23 22:21:24,561 INFO [main.py:643]
{rank 0/140} MD step = 321000 step time: 00:00:00.018188 Performance: 781.917 ns/day 0.031 hours/ns 45.250 steps/s 2023-02-23 22:21:26,843 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 100.47 -23395 11012 -34407 -34407 9.3563 8.3835 -1.1701 8.4538e+05 2023-02-23 22:21:36,051 INFO [main.py:643]
{rank 0/140} MD step = 321500 step time: 00:00:00.020749 Performance: 781.869 ns/day 0.031 hours/ns 45.247 steps/s 2023-02-23 22:21:38,088 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 99.381 -23485 10892 -34378 -34378 9.368 8.3898 -1.1684 8.4663e+05 2023-02-23 22:21:47,604 INFO [main.py:643]
{rank 0/140} MD step = 322000 step time: 00:00:00.018121 Performance: 781.814 ns/day 0.031 hours/ns 45.244 steps/s 2023-02-23 22:21:49,703 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 100.48 -23330 11012 -34342 -34342 9.3778 8.3968 -1.1702 8.4794e+05 2023-02-23 22:21:59,200 INFO [main.py:643]
{rank 0/140} MD step = 322500 step time: 00:00:00.018296 Performance: 781.754 ns/day 0.031 hours/ns 45.240 steps/s 2023-02-23 22:22:01,162 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 99.398 -23425 10894 -34319 -34319 9.3836 8.4033 -1.1746 8.4926e+05 2023-02-23 22:22:10,592 INFO [main.py:643]
{rank 0/140} MD step = 323000 step time: 00:00:00.018234 Performance: 781.717 ns/day 0.031 hours/ns 45.238 steps/s 2023-02-23 22:22:12,086 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 101.23 -23163 11095 -34258 -34258 9.3905 8.4119 -1.1745 8.505e+05 2023-02-23 22:22:22,399 INFO [main.py:643]
{rank 0/140} MD step = 323500 step time: 00:00:00.018227 Performance: 781.634 ns/day 0.031 hours/ns 45.233 steps/s 2023-02-23 22:22:25,152 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 99.841 -23418 10943 -34360 -34360 9.3952 8.4213 -1.1783 8.5181e+05 2023-02-23 22:22:34,316 INFO [main.py:643]
{rank 0/140} MD step = 324000 step time: 00:00:00.019061 Performance: 781.540 ns/day 0.031 hours/ns 45.228 steps/s 2023-02-23 22:22:36,820 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 99.168 -23690 10869 -34559 -34559 9.4017 8.4318 -1.1774 8.5314e+05 2023-02-23 22:22:46,002 INFO [main.py:643]
{rank 0/140} MD step = 324500 step time: 00:00:00.020723 Performance: 781.471 ns/day 0.031 hours/ns 45.224 steps/s 2023-02-23 22:22:48,255 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 98.997 -23312 10850 -34163 -34163 9.4029 8.4427 -1.181 8.5453e+05 2023-02-23 22:22:57,439 INFO [main.py:643]
{rank 0/140} MD step = 325000 step time: 00:00:00.018188 Performance: 781.430 ns/day 0.031 hours/ns 45.222 steps/s 2023-02-23 22:22:59,468 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 99.905 -23387 10950 -34337 -34337 9.4024 8.4563 -1.182 8.5583e+05 2023-02-23 22:23:08,693 INFO [main.py:643]
{rank 0/140} MD step = 325500 step time: 00:00:00.018339 Performance: 781.409 ns/day 0.031 hours/ns 45.220 steps/s 2023-02-23 22:23:11,276 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 100.02 -23473 10962 -34435 -34435 9.4099 8.4718 -1.1866 8.571e+05 2023-02-23 22:23:20,691 INFO [main.py:643]
{rank 0/140} MD step = 326000 step time: 00:00:00.018199 Performance: 781.307 ns/day 0.031 hours/ns 45.214 steps/s 2023-02-23 22:23:25,999 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 98.644 -23560 10812 -34371 -34371 9.42 8.4838 -1.1882 8.5838e+05 2023-02-23 22:23:35,528 INFO [main.py:643]
{rank 0/140} MD step = 326500 step time: 00:00:00.018330 Performance: 780.898 ns/day 0.031 hours/ns 45.191 steps/s 2023-02-23 22:23:37,529 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 99.843 -23349 10943 -34292 -34292 9.4272 8.4947 -1.1908 8.5973e+05 2023-02-23 22:23:46,956 INFO [main.py:643]
{rank 0/140} MD step = 327000 step time: 00:00:00.018219 Performance: 780.859 ns/day 0.031 hours/ns 45.189 steps/s 2023-02-23 22:23:49,348 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 99.12 -23469 10864 -34332 -34332 9.4411 8.5064 -1.1951 8.6101e+05 2023-02-23 22:23:58,607 INFO [main.py:643]
{rank 0/140} MD step = 327500 step time: 00:00:00.018205 Performance: 780.795 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-23 22:24:00,390 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 100.77 -23281 11045 -34326 -34326 9.4548 8.5135 -1.2005 8.6235e+05 2023-02-23 22:24:09,717 INFO [main.py:643]
{rank 0/140} MD step = 328000 step time: 00:00:00.018369 Performance: 780.791 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-23 22:24:14,046 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 100.84 -23247 11052 -34299 -34299 9.4669 8.5223 -1.1991 8.6372e+05 2023-02-23 22:24:23,480 INFO [main.py:643]
{rank 0/140} MD step = 328500 step time: 00:00:00.018109 Performance: 780.501 ns/day 0.031 hours/ns 45.168 steps/s 2023-02-23 22:24:27,550 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 100.47 -23613 11011 -34624 -34624 9.4766 8.5233 -1.1971 8.6494e+05 2023-02-23 22:24:36,770 INFO [main.py:643]
{rank 0/140} MD step = 329000 step time: 00:00:00.018303 Performance: 780.263 ns/day 0.031 hours/ns 45.154 steps/s 2023-02-23 22:24:42,798 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 99.872 -23477 10946 -34423 -34423 9.4876 8.5293 -1.1992 8.6633e+05 2023-02-23 22:24:53,293 INFO [main.py:643]
{rank 0/140} MD step = 329500 step time: 00:00:00.018111 Performance: 779.681 ns/day 0.031 hours/ns 45.120 steps/s 2023-02-23 22:24:58,092 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 100.41 -23371 11005 -34376 -34376 9.4977 8.5381 -1.2043 8.6771e+05 2023-02-23 22:25:07,281 INFO [main.py:643]
{rank 0/140} MD step = 330000 step time: 00:00:00.018436 Performance: 779.371 ns/day 0.031 hours/ns 45.103 steps/s 2023-02-23 22:25:09,093 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 99.74 -23500 10932 -34432 -34432 9.5002 8.5505 -1.2062 8.6908e+05 2023-02-23 22:25:18,592 INFO [main.py:643]
{rank 0/140} MD step = 330500 step time: 00:00:00.018197 Performance: 779.347 ns/day 0.031 hours/ns 45.101 steps/s 2023-02-23 22:25:21,195 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 99.186 -23421 10871 -34292 -34292 9.5161 8.5599 -1.2127 8.7042e+05 2023-02-23 22:25:30,470 INFO [main.py:643]
{rank 0/140} MD step = 331000 step time: 00:00:00.018195 Performance: 779.263 ns/day 0.031 hours/ns 45.096 steps/s 2023-02-23 22:25:31,258 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 100.31 -23370 10994 -34365 -34365 9.5314 8.5771 -1.2099 8.7175e+05 2023-02-23 22:25:41,215 INFO [main.py:643]
{rank 0/140} MD step = 331500 step time: 00:00:00.018307 Performance: 779.300 ns/day 0.031 hours/ns 45.098 steps/s 2023-02-23 22:25:43,278 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 99.116 -23202 10863 -34065 -34065 9.5426 8.5829 -1.2148 8.7314e+05 2023-02-23 22:25:52,463 INFO [main.py:643]
{rank 0/140} MD step = 332000 step time: 00:00:00.018366 Performance: 779.283 ns/day 0.031 hours/ns 45.097 steps/s 2023-02-23 22:25:54,303 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 99.459 -23266 10901 -34166 -34166 9.555 8.5938 -1.2137 8.744e+05 2023-02-23 22:26:03,659 INFO [main.py:643]
{rank 0/140} MD step = 332500 step time: 00:00:00.063073 Performance: 779.271 ns/day 0.031 hours/ns 45.097 steps/s 2023-02-23 22:26:05,300 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 100.79 -23219 11046 -34266 -34266 9.5658 8.6087 -1.2107 8.7581e+05 2023-02-23 22:26:15,479 INFO [main.py:643]
{rank 0/140} MD step = 333000 step time: 00:00:00.018264 Performance: 779.194 ns/day 0.031 hours/ns 45.092 steps/s 2023-02-23 22:26:17,678 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 99.326 -23377 10886 -34263 -34263 9.576 8.6207 -1.2138 8.7721e+05 2023-02-23 22:26:26,839 INFO [main.py:643]
{rank 0/140} MD step = 333500 step time: 00:00:00.018049 Performance: 779.165 ns/day 0.031 hours/ns 45.091 steps/s 2023-02-23 22:26:28,552 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 99.155 -23292 10867 -34160 -34160 9.5886 8.6301 -1.2126 8.785e+05 2023-02-23 22:26:38,027 INFO [main.py:643]
{rank 0/140} MD step = 334000 step time: 00:00:00.018171 Performance: 779.155 ns/day 0.031 hours/ns 45.090 steps/s 2023-02-23 22:26:39,689 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 100.55 -23375 11020 -34395 -34395 9.5916 8.647 -1.213 8.7978e+05 2023-02-23 22:26:48,820 INFO [main.py:643]
{rank 0/140} MD step = 334500 step time: 00:00:00.018018 Performance: 779.186 ns/day 0.031 hours/ns 45.092 steps/s 2023-02-23 22:26:50,328 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 100.78 -23311 11046 -34357 -34357 9.6046 8.6605 -1.2218 8.8115e+05 2023-02-23 22:26:59,468 INFO [main.py:643]
{rank 0/140} MD step = 335000 step time: 00:00:00.018306 Performance: 779.232 ns/day 0.031 hours/ns 45.094 steps/s 2023-02-23 22:27:01,527 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 100.23 -23462 10986 -34447 -34447 9.6169 8.6744 -1.226 8.8243e+05 2023-02-23 22:27:10,686 INFO [main.py:643]
{rank 0/140} MD step = 335500 step time: 00:00:00.018289 Performance: 779.218 ns/day 0.031 hours/ns 45.094 steps/s 2023-02-23 22:27:12,397 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 99.438 -23485 10899 -34383 -34383 9.6319 8.6823 -1.2263 8.8379e+05 2023-02-23 22:27:21,785 INFO [main.py:643]
{rank 0/140} MD step = 336000 step time: 00:00:00.018305 Performance: 779.217 ns/day 0.031 hours/ns 45.094 steps/s 2023-02-23 22:27:23,118 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 99.124 -23511 10864 -34376 -34376 9.6416 8.6917 -1.2278 8.851e+05 2023-02-23 22:27:32,524 INFO [main.py:643]
{rank 0/140} MD step = 336500 step time: 00:00:00.018128 Performance: 779.254 ns/day 0.031 hours/ns 45.096 steps/s 2023-02-23 22:27:34,716 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 98.297 -23552 10773 -34325 -34325 9.6506 8.702 -1.232 8.8639e+05 2023-02-23 22:27:43,917 INFO [main.py:643]
{rank 0/140} MD step = 337000 step time: 00:00:00.018240 Performance: 779.222 ns/day 0.031 hours/ns 45.094 steps/s 2023-02-23 22:27:44,891 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 99.853 -23331 10944 -34275 -34275 9.6651 8.7189 -1.2311 8.8777e+05 2023-02-23 22:27:54,939 INFO [main.py:643]
{rank 0/140} MD step = 337500 step time: 00:00:00.019325 Performance: 779.229 ns/day 0.031 hours/ns 45.094 steps/s 2023-02-23 22:27:56,451 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 99.869 -23372 10946 -34318 -34318 9.6737 8.7339 -1.2361 8.8908e+05 2023-02-23 22:28:05,777 INFO [main.py:643]
{rank 0/140} MD step = 338000 step time: 00:00:00.018372 Performance: 779.255 ns/day 0.031 hours/ns 45.096 steps/s 2023-02-23 22:28:07,985 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 99.652 -23562 10922 -34484 -34484 9.687 8.745 -1.2389 8.9039e+05 2023-02-23 22:28:17,145 INFO [main.py:643]
{rank 0/140} MD step = 338500 step time: 00:00:00.018299 Performance: 779.225 ns/day 0.031 hours/ns 45.094 steps/s 2023-02-23 22:28:19,076 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 100.97 -23284 11066 -34350 -34350 9.697 8.7558 -1.2456 8.9175e+05 2023-02-23 22:28:28,239 INFO [main.py:643]
{rank 0/140} MD step = 339000 step time: 00:00:00.018202 Performance: 779.225 ns/day 0.031 hours/ns 45.094 steps/s 2023-02-23 22:28:29,701 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 99.702 -23424 10927 -34352 -34352 9.7043 8.7707 -1.2453 8.9307e+05 2023-02-23 22:28:40,038 INFO [main.py:643]
{rank 0/140} MD step = 339500 step time: 00:00:00.018211 Performance: 779.151 ns/day 0.031 hours/ns 45.090 steps/s 2023-02-23 22:28:41,976 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 100.82 -23330 11050 -34380 -34380 9.7039 8.7845 -1.2505 8.9438e+05 2023-02-23 22:28:51,107 INFO [main.py:643]
{rank 0/140} MD step = 340000 step time: 00:00:00.018151 Performance: 779.153 ns/day 0.031 hours/ns 45.090 steps/s 2023-02-23 22:28:53,256 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 99.333 -23512 10887 -34399 -34399 9.7116 8.7952 -1.2499 8.9569e+05 2023-02-23 22:29:02,749 INFO [main.py:643]
{rank 0/140} MD step = 340500 step time: 00:00:00.018192 Performance: 779.096 ns/day 0.031 hours/ns 45.087 steps/s 2023-02-23 22:29:04,192 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 99.732 -23480 10931 -34411 -34411 9.7174 8.8065 -1.2509 8.9692e+05 2023-02-23 22:29:13,438 INFO [main.py:643]
{rank 0/140} MD step = 341000 step time: 00:00:00.018192 Performance: 779.138 ns/day 0.031 hours/ns 45.089 steps/s 2023-02-23 22:29:15,402 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 99.674 -23376 10924 -34300 -34300 9.7238 8.8142 -1.252 8.9818e+05 2023-02-23 22:29:24,561 INFO [main.py:643]
{rank 0/140} MD step = 341500 step time: 00:00:00.018154 Performance: 779.134 ns/day 0.031 hours/ns 45.089 steps/s 2023-02-23 22:29:26,683 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 99.357 -23500 10890 -34390 -34390 9.7293 8.8246 -1.2535 8.9951e+05 2023-02-23 22:29:35,821 INFO [main.py:643]
{rank 0/140} MD step = 342000 step time: 00:00:00.018308 Performance: 779.117 ns/day 0.031 hours/ns 45.088 steps/s 2023-02-23 22:29:37,000 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 99.83 -23318 10942 -34259 -34259 9.74 8.8397 -1.2575 9.0079e+05 2023-02-23 22:29:46,888 INFO [main.py:643]
{rank 0/140} MD step = 342500 step time: 00:00:00.018225 Performance: 779.119 ns/day 0.031 hours/ns 45.088 steps/s 2023-02-23 22:29:48,884 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 100.12 -23279 10973 -34252 -34252 9.7468 8.8518 -1.2601 9.0208e+05 2023-02-23 22:29:58,058 INFO [main.py:643]
{rank 0/140} MD step = 343000 step time: 00:00:00.018220 Performance: 779.111 ns/day 0.031 hours/ns 45.087 steps/s 2023-02-23 22:30:00,275 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 98.631 -23318 10810 -34128 -34128 9.7552 8.8704 -1.2645 9.0345e+05 2023-02-23 22:30:09,444 INFO [main.py:643]
{rank 0/140} MD step = 343500 step time: 00:00:00.018269 Performance: 779.080 ns/day 0.031 hours/ns 45.086 steps/s 2023-02-23 22:30:10,944 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 100.07 -23369 10968 -34337 -34337 9.7608 8.8816 -1.2677 9.0468e+05 2023-02-23 22:30:20,189 INFO [main.py:643]
{rank 0/140} MD step = 344000 step time: 00:00:00.018150 Performance: 779.116 ns/day 0.031 hours/ns 45.088 steps/s 2023-02-23 22:30:21,583 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 99.979 -23460 10958 -34418 -34418 9.7683 8.8957 -1.2725 9.0596e+05 2023-02-23 22:30:31,356 INFO [main.py:643]
{rank 0/140} MD step = 344500 step time: 00:00:00.018398 Performance: 779.108 ns/day 0.031 hours/ns 45.087 steps/s 2023-02-23 22:30:33,175 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 100.46 -23495 11011 -34506 -34506 9.7728 8.908 -1.2772 9.0726e+05 2023-02-23 22:30:42,363 INFO [main.py:643]
{rank 0/140} MD step = 345000 step time: 00:00:00.018279 Performance: 779.116 ns/day 0.031 hours/ns 45.088 steps/s 2023-02-23 22:30:43,736 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 100.33 -23224 10996 -34221 -34221 9.7777 8.9206 -1.2819 9.0865e+05 2023-02-23 22:30:53,019 INFO [main.py:643]
{rank 0/140} MD step = 345500 step time: 00:00:00.018148 Performance: 779.160 ns/day 0.031 hours/ns 45.090 steps/s 2023-02-23 22:30:55,030 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 99.368 -23329 10891 -34220 -34220 9.7807 8.9328 -1.278 9.0997e+05 2023-02-23 22:31:04,247 INFO [main.py:643]
{rank 0/140} MD step = 346000 step time: 00:00:00.018223 Performance: 779.146 ns/day 0.031 hours/ns 45.089 steps/s 2023-02-23 22:31:05,569 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 346000 69200 101.23 -23146 11095 -34241 -34241 9.7856 8.9465 -1.2757 9.1127e+05 2023-02-23 22:31:14,959 INFO [main.py:643]
{rank 0/140} MD step = 346500 step time: 00:00:00.018114 Performance: 779.184 ns/day 0.031 hours/ns 45.092 steps/s 2023-02-23 22:31:16,752 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 100.28 -23544 10990 -34534 -34534 9.7853 8.9578 -1.2801 9.1246e+05 2023-02-23 22:31:25,991 INFO [main.py:643]
{rank 0/140} MD step = 347000 step time: 00:00:00.019204 Performance: 779.190 ns/day 0.031 hours/ns 45.092 steps/s 2023-02-23 22:31:27,347 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 100.7 -23468 11037 -34504 -34504 9.7874 8.9733 -1.2819 9.1383e+05 2023-02-23 22:31:36,671 INFO [main.py:643]
{rank 0/140} MD step = 347500 step time: 00:00:00.018244 Performance: 779.231 ns/day 0.031 hours/ns 45.094 steps/s 2023-02-23 22:31:37,817 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 101.02 -23021 11071 -34092 -34092 9.7972 8.9858 -1.2837 9.152e+05 2023-02-23 22:31:47,262 INFO [main.py:643]
{rank 0/140} MD step = 348000 step time: 00:00:00.018219 Performance: 779.281 ns/day 0.031 hours/ns 45.097 steps/s 2023-02-23 22:31:48,052 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 99.792 -23471 10937 -34409 -34409 9.7992 8.9986 -1.2827 9.1643e+05 2023-02-23 22:31:57,971 INFO [main.py:643]
{rank 0/140} MD step = 348500 step time: 00:00:00.018149 Performance: 779.320 ns/day 0.031 hours/ns 45.100 steps/s 2023-02-23 22:31:59,710 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 101.32 -23223 11105 -34328 -34328 9.8037 9.0057 -1.2861 9.1769e+05 2023-02-23 22:32:08,993 INFO [main.py:643]
{rank 0/140} MD step = 349000 step time: 00:00:00.018237 Performance: 779.326 ns/day 0.031 hours/ns 45.100 steps/s 2023-02-23 22:32:10,563 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 98.917 -23563 10841 -34404 -34404 9.8093 9.0192 -1.2891 9.1894e+05 2023-02-23 22:32:19,878 INFO [main.py:643]
{rank 0/140} MD step = 349500 step time: 00:00:00.018375 Performance: 779.346 ns/day 0.031 hours/ns 45.101 steps/s 2023-02-23 22:32:21,259 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 100.66 -23424 11032 -34456 -34456 9.8171 9.0324 -1.2964 9.2019e+05 2023-02-23 22:32:30,678 INFO [main.py:643]
{rank 0/140} MD step = 350000 step time: 00:00:00.018224 Performance: 779.375 ns/day 0.031 hours/ns 45.103 steps/s 2023-02-23 22:32:32,050 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 98.17 -23578 10760 -34338 -34338 9.8188 9.0458 -1.2957 9.2153e+05 2023-02-23 22:32:41,286 INFO [main.py:643]
{rank 0/140} MD step = 350500 step time: 00:00:00.020114 Performance: 779.423 ns/day 0.031 hours/ns 45.105 steps/s 2023-02-23 22:32:42,502 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 100.54 -23108 11019 -34127 -34127 9.824 9.0591 -1.2996 9.2289e+05 2023-02-23 22:32:51,963 INFO [main.py:643]
{rank 0/140} MD step = 351000 step time: 00:00:00.018066 Performance: 779.464 ns/day 0.031 hours/ns 45.108 steps/s 2023-02-23 22:32:53,266 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 99.803 -23360 10939 -34298 -34298 9.8282 9.072 -1.2976 9.2417e+05 2023-02-23 22:33:02,523 INFO [main.py:643]
{rank 0/140} MD step = 351500 step time: 00:00:00.018289 Performance: 779.516 ns/day 0.031 hours/ns 45.111 steps/s 2023-02-23 22:33:04,261 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 100.14 -23368 10975 -34343 -34343 9.833 9.0799 -1.3023 9.2554e+05 2023-02-23 22:33:13,407 INFO [main.py:643]
{rank 0/140} MD step = 352000 step time: 00:00:00.018183 Performance: 779.536 ns/day 0.031 hours/ns 45.112 steps/s 2023-02-23 22:33:14,944 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 352000 70400 102.04 -23064 11184 -34248 -34248 9.8361 9.0904 -1.3037 9.2687e+05 2023-02-23 22:33:24,266 INFO [main.py:643]
{rank 0/140} MD step = 352500 step time: 00:00:00.018154 Performance: 779.559 ns/day 0.031 hours/ns 45.113 steps/s 2023-02-23 22:33:25,982 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 99.171 -23572 10869 -34441 -34441 9.8409 9.102 -1.305 9.2814e+05 2023-02-23 22:33:35,137 INFO [main.py:643]
{rank 0/140} MD step = 353000 step time: 00:00:00.018225 Performance: 779.580 ns/day 0.031 hours/ns 45.115 steps/s 2023-02-23 22:33:36,286 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 100.6 -23348 11026 -34374 -34374 9.8483 9.1132 -1.3073 9.2955e+05 2023-02-23 22:33:45,801 INFO [main.py:643]
{rank 0/140} MD step = 353500 step time: 00:00:00.018126 Performance: 779.622 ns/day 0.031 hours/ns 45.117 steps/s 2023-02-23 22:33:46,843 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 353500 70700 98.712 -23438 10819 -34257 -34257 9.8571 9.1242 -1.3071 9.3098e+05 2023-02-23 22:33:56,388 INFO [main.py:643]
{rank 0/140} MD step = 354000 step time: 00:00:00.018126 Performance: 779.671 ns/day 0.031 hours/ns 45.120 steps/s 2023-02-23 22:33:57,903 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 99.442 -23604 10899 -34503 -34503 9.8607 9.1314 -1.3076 9.3224e+05 2023-02-23 22:34:07,479 INFO [main.py:643]
{rank 0/140} MD step = 354500 step time: 00:00:00.018167 Performance: 779.670 ns/day 0.031 hours/ns 45.120 steps/s 2023-02-23 22:34:09,154 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 100.63 -23447 11029 -34477 -34477 9.8704 9.1422 -1.3108 9.3366e+05 2023-02-23 22:34:18,464 INFO [main.py:643]
{rank 0/140} MD step = 355000 step time: 00:00:00.018277 Performance: 779.679 ns/day 0.031 hours/ns 45.120 steps/s 2023-02-23 22:34:19,717 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 99.957 -23478 10955 -34433 -34433 9.8735 9.1492 -1.3109 9.3497e+05 2023-02-23 22:34:29,351 INFO [main.py:643]
{rank 0/140} MD step = 355500 step time: 00:00:00.018308 Performance: 779.699 ns/day 0.031 hours/ns 45.121 steps/s 2023-02-23 22:34:31,006 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 98.661 -23554 10813 -34367 -34367 9.8785 9.1501 -1.3126 9.3628e+05 2023-02-23 22:34:40,137 INFO [main.py:643]
{rank 0/140} MD step = 356000 step time: 00:00:00.018259 Performance: 779.728 ns/day 0.031 hours/ns 45.123 steps/s 2023-02-23 22:34:44,007 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 100.85 -23115 11054 -34168 -34168 9.8823 9.1559 -1.3136 9.3762e+05 2023-02-23 22:34:53,160 INFO [main.py:643]
{rank 0/140} MD step = 356500 step time: 00:00:00.018124 Performance: 779.536 ns/day 0.031 hours/ns 45.112 steps/s 2023-02-23 22:34:54,534 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 98.617 -23457 10809 -34265 -34265 9.887 9.1586 -1.3115 9.3898e+05 2023-02-23 22:35:03,753 INFO [main.py:643]
{rank 0/140} MD step = 357000 step time: 00:00:00.018227 Performance: 779.584 ns/day 0.031 hours/ns 45.115 steps/s 2023-02-23 22:35:04,423 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 99.45 -23497 10900 -34397 -34397 9.8963 9.1674 -1.3132 9.4023e+05 2023-02-23 22:35:14,224 INFO [main.py:643]
{rank 0/140} MD step = 357500 step time: 00:00:00.018210 Performance: 779.645 ns/day 0.031 hours/ns 45.118 steps/s 2023-02-23 22:35:15,331 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 98.99 -23637 10849 -34487 -34487 9.9016 9.1718 -1.3134 9.4153e+05 2023-02-23 22:35:24,642 INFO [main.py:643]
{rank 0/140} MD step = 358000 step time: 00:00:00.018251 Performance: 779.710 ns/day 0.031 hours/ns 45.122 steps/s 2023-02-23 22:35:25,558 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 100.86 -23221 11055 -34276 -34276 9.9087 9.1754 -1.3192 9.4291e+05 2023-02-23 22:35:34,988 INFO [main.py:643]
{rank 0/140} MD step = 358500 step time: 00:00:00.018134 Performance: 779.782 ns/day 0.031 hours/ns 45.126 steps/s 2023-02-23 22:35:36,220 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 100.55 -23354 11020 -34374 -34374 9.915 9.1821 -1.3241 9.4425e+05 2023-02-23 22:35:45,333 INFO [main.py:643]
{rank 0/140} MD step = 359000 step time: 00:00:00.018331 Performance: 779.854 ns/day 0.031 hours/ns 45.130 steps/s 2023-02-23 22:35:46,562 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 101.63 -23024 11139 -34163 -34163 9.9179 9.1917 -1.3279 9.4556e+05 2023-02-23 22:35:55,761 INFO [main.py:643]
{rank 0/140} MD step = 359500 step time: 00:00:00.018217 Performance: 779.918 ns/day 0.031 hours/ns 45.134 steps/s 2023-02-23 22:35:56,801 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 101.31 -23094 11103 -34197 -34197 9.9238 9.201 -1.3248 9.4685e+05 2023-02-23 22:36:06,073 INFO [main.py:643]
{rank 0/140} MD step = 360000 step time: 00:00:00.020704 Performance: 779.993 ns/day 0.031 hours/ns 45.138 steps/s 2023-02-23 22:36:07,353 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 99.846 -23486 10943 -34429 -34429 9.9284 9.2129 -1.3257 9.4811e+05 2023-02-23 22:36:16,597 INFO [main.py:643]
{rank 0/140} MD step = 360500 step time: 00:00:00.018173 Performance: 780.047 ns/day 0.031 hours/ns 45.142 steps/s 2023-02-23 22:36:17,629 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 99.769 -23408 10935 -34343 -34343 9.9371 9.224 -1.3223 9.4951e+05 2023-02-23 22:36:27,085 INFO [main.py:643]
{rank 0/140} MD step = 361000 step time: 00:00:00.018165 Performance: 780.104 ns/day 0.031 hours/ns 45.145 steps/s 2023-02-23 22:36:30,629 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 98.661 -23535 10813 -34349 -34349 9.9495 9.2382 -1.3257 9.5075e+05 2023-02-23 22:36:39,752 INFO [main.py:643]
{rank 0/140} MD step = 361500 step time: 00:00:00.018212 Performance: 779.949 ns/day 0.031 hours/ns 45.136 steps/s 2023-02-23 22:36:40,444 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 100.16 -23544 10978 -34522 -34522 9.958 9.2435 -1.3335 9.5203e+05 2023-02-23 22:36:50,136 INFO [main.py:643]
{rank 0/140} MD step = 362000 step time: 00:00:00.018264 Performance: 780.017 ns/day 0.031 hours/ns 45.140 steps/s 2023-02-23 22:36:51,420 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 99.578 -23425 10914 -34339 -34339 9.9695 9.2578 -1.3339 9.5337e+05 2023-02-23 22:37:00,544 INFO [main.py:643]
{rank 0/140} MD step = 362500 step time: 00:00:00.018121 Performance: 780.082 ns/day 0.031 hours/ns 45.144 steps/s 2023-02-23 22:37:01,666 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 99.966 -23382 10956 -34339 -34339 9.9819 9.2712 -1.336 9.5465e+05 2023-02-23 22:37:11,045 INFO [main.py:643]
{rank 0/140} MD step = 363000 step time: 00:00:00.018300 Performance: 780.137 ns/day 0.031 hours/ns 45.147 steps/s 2023-02-23 22:37:12,754 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 101.02 -23305 11072 -34377 -34377 9.9919 9.2804 -1.3387 9.5608e+05 2023-02-23 22:37:22,247 INFO [main.py:643]
{rank 0/140} MD step = 363500 step time: 00:00:00.018175 Performance: 780.125 ns/day 0.031 hours/ns 45.146 steps/s 2023-02-23 22:37:23,602 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 100.04 -23243 10964 -34208 -34208 10.004 9.2944 -1.3394 9.5741e+05 2023-02-23 22:37:32,884 INFO [main.py:643]
{rank 0/140} MD step = 364000 step time: 00:00:00.018090 Performance: 780.167 ns/day 0.031 hours/ns 45.149 steps/s 2023-02-23 22:37:35,294 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 101.28 -23162 11101 -34263 -34263 10.015 9.3071 -1.3406 9.5876e+05 2023-02-23 22:37:44,485 INFO [main.py:643]
{rank 0/140} MD step = 364500 step time: 00:00:00.018148 Performance: 780.117 ns/day 0.031 hours/ns 45.146 steps/s 2023-02-23 22:37:45,889 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 100.01 -23519 10961 -34481 -34481 10.02 9.3147 -1.3404 9.6009e+05 2023-02-23 22:37:55,042 INFO [main.py:643]
{rank 0/140} MD step = 365000 step time: 00:00:00.018145 Performance: 780.167 ns/day 0.031 hours/ns 45.149 steps/s 2023-02-23 22:37:57,136 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 99.061 -23392 10857 -34249 -34249 10.03 9.3254 -1.3401 9.6141e+05 2023-02-23 22:38:06,332 INFO [main.py:643]
{rank 0/140} MD step = 365500 step time: 00:00:00.018216 Performance: 780.146 ns/day 0.031 hours/ns 45.147 steps/s 2023-02-23 22:38:08,387 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 97.911 -23552 10731 -34283 -34283 10.037 9.3334 -1.3401 9.628e+05 2023-02-23 22:38:17,511 INFO [main.py:643]
{rank 0/140} MD step = 366000 step time: 00:00:00.019347 Performance: 780.136 ns/day 0.031 hours/ns 45.147 steps/s 2023-02-23 22:38:19,206 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 99.536 -23376 10909 -34286 -34286 10.043 9.3436 -1.3395 9.6402e+05 2023-02-23 22:38:28,905 INFO [main.py:643]
{rank 0/140} MD step = 366500 step time: 00:00:00.018148 Performance: 780.105 ns/day 0.031 hours/ns 45.145 steps/s 2023-02-23 22:38:32,271 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 99.745 -23398 10932 -34330 -34330 10.047 9.3514 -1.3388 9.6538e+05 2023-02-23 22:38:41,447 INFO [main.py:643]
{rank 0/140} MD step = 367000 step time: 00:00:00.018219 Performance: 779.964 ns/day 0.031 hours/ns 45.137 steps/s 2023-02-23 22:38:43,463 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 99.312 -23574 10885 -34458 -34458 10.057 9.3538 -1.3402 9.6664e+05 2023-02-23 22:38:54,354 INFO [main.py:643]
{rank 0/140} MD step = 367500 step time: 00:00:00.018196 Performance: 779.789 ns/day 0.031 hours/ns 45.127 steps/s 2023-02-23 22:38:55,853 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 99.601 -23369 10916 -34285 -34285 10.066 9.3556 -1.3419 9.6802e+05 2023-02-23 22:39:04,980 INFO [main.py:643]
{rank 0/140} MD step = 368000 step time: 00:00:00.018249 Performance: 779.833 ns/day 0.031 hours/ns 45.129 steps/s 2023-02-23 22:39:06,339 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 99.269 -23608 10880 -34488 -34488 10.078 9.3606 -1.3439 9.694e+05 2023-02-23 22:39:15,472 INFO [main.py:643]
{rank 0/140} MD step = 368500 step time: 00:00:00.018275 Performance: 779.889 ns/day 0.031 hours/ns 45.132 steps/s 2023-02-23 22:39:16,733 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 101.01 -23164 11071 -34235 -34235 10.086 9.3691 -1.3459 9.7078e+05 2023-02-23 22:39:25,890 INFO [main.py:643]
{rank 0/140} MD step = 369000 step time: 00:00:00.018121 Performance: 779.952 ns/day 0.031 hours/ns 45.136 steps/s 2023-02-23 22:39:27,222 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 101.9 -23181 11168 -34349 -34349 10.092 9.3716 -1.3492 9.7211e+05 2023-02-23 22:39:36,376 INFO [main.py:643]
{rank 0/140} MD step = 369500 step time: 00:00:00.018342 Performance: 780.008 ns/day 0.031 hours/ns 45.139 steps/s 2023-02-23 22:39:37,587 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 99.395 -23270 10894 -34164 -34164 10.1 9.375 -1.3531 9.7344e+05 2023-02-23 22:39:46,922 INFO [main.py:643]
{rank 0/140} MD step = 370000 step time: 00:00:00.018148 Performance: 780.059 ns/day 0.031 hours/ns 45.142 steps/s 2023-02-23 22:39:48,196 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 99.837 -23411 10942 -34353 -34353 10.114 9.3769 -1.3529 9.7479e+05 2023-02-23 22:39:57,612 INFO [main.py:643]
{rank 0/140} MD step = 370500 step time: 00:00:00.018308 Performance: 780.095 ns/day 0.031 hours/ns 45.144 steps/s 2023-02-23 22:39:58,835 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 100.69 -23291 11035 -34327 -34327 10.122 9.3801 -1.3539 9.7617e+05 2023-02-23 22:40:08,114 INFO [main.py:643]
{rank 0/140} MD step = 371000 step time: 00:00:00.018194 Performance: 780.150 ns/day 0.031 hours/ns 45.148 steps/s 2023-02-23 22:40:09,086 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 100.48 -23028 11013 -34041 -34041 10.132 9.3873 -1.3553 9.7742e+05 2023-02-23 22:40:18,662 INFO [main.py:643]
{rank 0/140} MD step = 371500 step time: 00:00:00.018203 Performance: 780.200 ns/day 0.031 hours/ns 45.150 steps/s 2023-02-23 22:40:20,372 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 100.06 -23498 10966 -34465 -34465 10.138 9.3926 -1.36 9.7871e+05 2023-02-23 22:40:29,546 INFO [main.py:643]
{rank 0/140} MD step = 372000 step time: 00:00:00.018216 Performance: 780.218 ns/day 0.031 hours/ns 45.151 steps/s 2023-02-23 22:40:30,967 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 99.181 -23743 10870 -34613 -34613 10.148 9.3999 -1.3641 9.7992e+05 2023-02-23 22:40:40,144 INFO [main.py:643]
{rank 0/140} MD step = 372500 step time: 00:00:00.018079 Performance: 780.263 ns/day 0.031 hours/ns 45.154 steps/s 2023-02-23 22:40:41,664 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 99.842 -23326 10943 -34269 -34269 10.16 9.4094 -1.3666 9.8128e+05 2023-02-23 22:40:50,781 INFO [main.py:643]
{rank 0/140} MD step = 373000 step time: 00:00:00.018162 Performance: 780.304 ns/day 0.031 hours/ns 45.156 steps/s 2023-02-23 22:40:52,830 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 99.056 -23356 10857 -34213 -34213 10.167 9.4172 -1.369 9.8258e+05 2023-02-23 22:41:02,042 INFO [main.py:643]
{rank 0/140} MD step = 373500 step time: 00:00:00.018326 Performance: 780.286 ns/day 0.031 hours/ns 45.155 steps/s 2023-02-23 22:41:03,935 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 100.21 -23426 10983 -34409 -34409 10.175 9.4237 -1.3718 9.8379e+05 2023-02-23 22:41:14,180 INFO [main.py:643]
{rank 0/140} MD step = 374000 step time: 00:00:00.018243 Performance: 780.186 ns/day 0.031 hours/ns 45.150 steps/s 2023-02-23 22:41:14,830 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 98.829 -23563 10832 -34394 -34394 10.185 9.4352 -1.3797 9.852e+05 2023-02-23 22:41:24,679 INFO [main.py:643]
{rank 0/140} MD step = 374500 step time: 00:00:00.018065 Performance: 780.240 ns/day 0.031 hours/ns 45.153 steps/s 2023-02-23 22:41:25,988 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 98.465 -23467 10792 -34259 -34259 10.19 9.4424 -1.3852 9.8652e+05 2023-02-23 22:41:35,377 INFO [main.py:643]
{rank 0/140} MD step = 375000 step time: 00:00:00.018237 Performance: 780.275 ns/day 0.031 hours/ns 45.155 steps/s 2023-02-23 22:41:36,828 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 99.553 -23354 10911 -34265 -34265 10.198 9.4488 -1.3874 9.8792e+05 2023-02-23 22:41:46,349 INFO [main.py:643]
{rank 0/140} MD step = 375500 step time: 00:00:00.018139 Performance: 780.285 ns/day 0.031 hours/ns 45.155 steps/s 2023-02-23 22:41:47,384 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 99.779 -23414 10936 -34350 -34350 10.207 9.4542 -1.3867 9.8929e+05 2023-02-23 22:41:56,815 INFO [main.py:643]
{rank 0/140} MD step = 376000 step time: 00:00:00.018106 Performance: 780.342 ns/day 0.031 hours/ns 45.159 steps/s 2023-02-23 22:41:58,377 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 99.802 -23413 10938 -34352 -34352 10.218 9.4649 -1.3912 9.9057e+05 2023-02-23 22:42:07,627 INFO [main.py:643]
{rank 0/140} MD step = 376500 step time: 00:00:00.018217 Performance: 780.366 ns/day 0.031 hours/ns 45.160 steps/s 2023-02-23 22:42:08,940 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 376500 75300 100.57 -23346 11023 -34369 -34369 10.229 9.4749 -1.3945 9.9188e+05 2023-02-23 22:42:18,062 INFO [main.py:643]
{rank 0/140} MD step = 377000 step time: 00:00:00.018107 Performance: 780.425 ns/day 0.031 hours/ns 45.164 steps/s 2023-02-23 22:42:19,292 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 101.04 -23212 11075 -34287 -34287 10.239 9.4815 -1.3985 9.9325e+05 2023-02-23 22:42:28,747 INFO [main.py:643]
{rank 0/140} MD step = 377500 step time: 00:00:00.018060 Performance: 780.461 ns/day 0.031 hours/ns 45.166 steps/s 2023-02-23 22:42:29,967 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 100.18 -23355 10980 -34335 -34335 10.246 9.4919 -1.3986 9.9459e+05 2023-02-23 22:42:39,364 INFO [main.py:643]
{rank 0/140} MD step = 378000 step time: 00:00:00.018137 Performance: 780.504 ns/day 0.031 hours/ns 45.168 steps/s 2023-02-23 22:42:40,219 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 99.728 -23532 10930 -34462 -34462 10.256 9.5013 -1.4071 9.9594e+05 2023-02-23 22:42:50,125 INFO [main.py:643]
{rank 0/140} MD step = 378500 step time: 00:00:00.018205 Performance: 780.532 ns/day 0.031 hours/ns 45.170 steps/s 2023-02-23 22:42:51,642 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 98.621 -23768 10809 -34577 -34577 10.265 9.5068 -1.4076 9.9728e+05 2023-02-23 22:43:00,905 INFO [main.py:643]
{rank 0/140} MD step = 379000 step time: 00:00:00.018247 Performance: 780.559 ns/day 0.031 hours/ns 45.171 steps/s 2023-02-23 22:43:02,925 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 100.42 -23373 11006 -34379 -34379 10.278 9.5144 -1.4155 9.9861e+05 2023-02-23 22:43:12,120 INFO [main.py:643]
{rank 0/140} MD step = 379500 step time: 00:00:00.018231 Performance: 780.546 ns/day 0.031 hours/ns 45.170 steps/s 2023-02-23 22:43:13,469 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 98.867 -23459 10836 -34295 -34295 10.288 9.5263 -1.4159 9.9992e+05 2023-02-23 22:43:22,647 INFO [main.py:643]
{rank 0/140} MD step = 380000 step time: 00:00:00.018178 Performance: 780.596 ns/day 0.031 hours/ns 45.173 steps/s 2023-02-23 22:43:23,538 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 100.77 -23044 11045 -34089 -34089 10.296 9.5325 -1.4234 1.0013e+06 2023-02-23 22:43:33,059 INFO [main.py:643]
{rank 0/140} MD step = 380500 step time: 00:00:00.018135 Performance: 780.657 ns/day 0.031 hours/ns 45.177 steps/s 2023-02-23 22:43:34,256 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 98.303 -23597 10774 -34371 -34371 10.297 9.5368 -1.4271 1.0025e+06 2023-02-23 22:43:43,441 INFO [main.py:643]
{rank 0/140} MD step = 381000 step time: 00:00:00.018253 Performance: 780.720 ns/day 0.031 hours/ns 45.181 steps/s 2023-02-23 22:43:44,607 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 99.888 -23445 10948 -34392 -34392 10.305 9.5396 -1.426 1.0038e+06 2023-02-23 22:43:53,880 INFO [main.py:643]
{rank 0/140} MD step = 381500 step time: 00:00:00.018187 Performance: 780.779 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-23 22:43:55,858 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 101.09 -23214 11080 -34294 -34294 10.316 9.5478 -1.4275 1.0051e+06 2023-02-23 22:44:05,255 INFO [main.py:643]
{rank 0/140} MD step = 382000 step time: 00:00:00.124424 Performance: 780.750 ns/day 0.031 hours/ns 45.182 steps/s 2023-02-23 22:44:06,421 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 98.572 -23513 10804 -34316 -34316 10.326 9.5526 -1.4293 1.0064e+06 2023-02-23 22:44:15,999 INFO [main.py:643]
{rank 0/140} MD step = 382500 step time: 00:00:00.020309 Performance: 780.780 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-23 22:44:17,772 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 99.725 -23432 10930 -34362 -34362 10.335 9.5557 -1.4265 1.0077e+06 2023-02-23 22:44:27,132 INFO [main.py:643]
{rank 0/140} MD step = 383000 step time: 00:00:00.018090 Performance: 780.773 ns/day 0.031 hours/ns 45.184 steps/s 2023-02-23 22:44:28,604 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 98.885 -23560 10838 -34398 -34398 10.343 9.5595 -1.4283 1.009e+06 2023-02-23 22:44:37,889 INFO [main.py:643]
{rank 0/140} MD step = 383500 step time: 00:00:00.018148 Performance: 780.802 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-23 22:44:39,543 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 100.24 -23264 10986 -34250 -34250 10.353 9.5635 -1.4314 1.0104e+06 2023-02-23 22:44:48,741 INFO [main.py:643]
{rank 0/140} MD step = 384000 step time: 00:00:00.018175 Performance: 780.821 ns/day 0.031 hours/ns 45.186 steps/s 2023-02-23 22:44:50,501 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 99.424 -23461 10897 -34358 -34358 10.358 9.5678 -1.431 1.0116e+06 2023-02-23 22:44:59,813 INFO [main.py:643]
{rank 0/140} MD step = 384500 step time: 00:00:00.018204 Performance: 780.821 ns/day 0.031 hours/ns 45.186 steps/s 2023-02-23 22:45:01,986 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 99.865 -23543 10945 -34488 -34488 10.364 9.577 -1.4293 1.0129e+06 2023-02-23 22:45:11,201 INFO [main.py:643]
{rank 0/140} MD step = 385000 step time: 00:00:00.018185 Performance: 780.791 ns/day 0.031 hours/ns 45.185 steps/s 2023-02-23 22:45:17,639 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 385000 77000 100.41 -23254 11005 -34259 -34259 10.376 9.5835 -1.4293 1.0142e+06 2023-02-23 22:45:27,779 INFO [main.py:643]
{rank 0/140} MD step = 385500 step time: 00:00:00.018211 Performance: 780.287 ns/day 0.031 hours/ns 45.156 steps/s 2023-02-23 22:45:29,504 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 102.01 -23102 11181 -34283 -34283 10.382 9.5927 -1.4301 1.0155e+06 2023-02-23 22:45:38,754 INFO [main.py:643]
{rank 0/140} MD step = 386000 step time: 00:00:00.018122 Performance: 780.296 ns/day 0.031 hours/ns 45.156 steps/s 2023-02-23 22:45:40,764 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 99.634 -23278 10920 -34198 -34198 10.391 9.6001 -1.4297 1.0168e+06 2023-02-23 22:45:49,920 INFO [main.py:643]
{rank 0/140} MD step = 386500 step time: 00:00:00.018190 Performance: 780.288 ns/day 0.031 hours/ns 45.156 steps/s 2023-02-23 22:45:51,862 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 99.363 -23434 10890 -34325 -34325 10.396 9.6071 -1.4347 1.0181e+06 2023-02-23 22:46:01,032 INFO [main.py:643]
{rank 0/140} MD step = 387000 step time: 00:00:00.018213 Performance: 780.284 ns/day 0.031 hours/ns 45.155 steps/s 2023-02-23 22:46:02,772 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 99.166 -23286 10869 -34155 -34155 10.407 9.6142 -1.4354 1.0194e+06 2023-02-23 22:46:12,147 INFO [main.py:643]
{rank 0/140} MD step = 387500 step time: 00:00:00.018227 Performance: 780.280 ns/day 0.031 hours/ns 45.155 steps/s 2023-02-23 22:46:13,835 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 100.43 -23400 11007 -34407 -34407 10.415 9.6245 -1.4396 1.0207e+06 2023-02-23 22:46:23,131 INFO [main.py:643]
{rank 0/140} MD step = 388000 step time: 00:00:00.030040 Performance: 780.288 ns/day 0.031 hours/ns 45.156 steps/s 2023-02-23 22:46:25,046 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 97.915 -23549 10732 -34281 -34281 10.422 9.6377 -1.4399 1.0221e+06 2023-02-23 22:46:34,218 INFO [main.py:643]
{rank 0/140} MD step = 388500 step time: 00:00:00.018229 Performance: 780.287 ns/day 0.031 hours/ns 45.155 steps/s 2023-02-23 22:46:35,892 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 98.599 -23440 10807 -34246 -34246 10.43 9.6502 -1.4438 1.0234e+06 2023-02-23 22:46:45,069 INFO [main.py:643]
{rank 0/140} MD step = 389000 step time: 00:00:00.018182 Performance: 780.307 ns/day 0.031 hours/ns 45.157 steps/s 2023-02-23 22:46:46,748 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 101.01 -23248 11071 -34319 -34319 10.438 9.6539 -1.444 1.0247e+06 2023-02-23 22:46:56,051 INFO [main.py:643]
{rank 0/140} MD step = 389500 step time: 00:00:00.020641 Performance: 780.315 ns/day 0.031 hours/ns 45.157 steps/s 2023-02-23 22:46:57,705 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 100.33 -23533 10996 -34529 -34529 10.443 9.6631 -1.4464 1.0261e+06 2023-02-23 22:47:06,961 INFO [main.py:643]
{rank 0/140} MD step = 390000 step time: 00:00:00.018103 Performance: 780.330 ns/day 0.031 hours/ns 45.158 steps/s 2023-02-23 22:47:09,310 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 100.68 -23320 11035 -34355 -34355 10.447 9.6733 -1.4413 1.0274e+06 2023-02-23 22:47:18,801 INFO [main.py:643]
{rank 0/140} MD step = 390500 step time: 00:00:00.018253 Performance: 780.261 ns/day 0.031 hours/ns 45.154 steps/s 2023-02-23 22:47:20,620 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 99.165 -23739 10869 -34608 -34608 10.451 9.6856 -1.4404 1.0287e+06 2023-02-23 22:47:30,089 INFO [main.py:643]
{rank 0/140} MD step = 391000 step time: 00:00:00.018025 Performance: 780.241 ns/day 0.031 hours/ns 45.153 steps/s 2023-02-23 22:47:31,586 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 100.29 -23122 10992 -34114 -34114 10.458 9.6961 -1.4393 1.0301e+06 2023-02-23 22:47:40,727 INFO [main.py:643]
{rank 0/140} MD step = 391500 step time: 00:00:00.018351 Performance: 780.281 ns/day 0.031 hours/ns 45.155 steps/s 2023-02-23 22:47:41,923 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 99.633 -23302 10920 -34222 -34222 10.463 9.71 -1.4395 1.0314e+06 2023-02-23 22:47:51,838 INFO [main.py:643]
{rank 0/140} MD step = 392000 step time: 00:00:00.018150 Performance: 780.277 ns/day 0.031 hours/ns 45.155 steps/s 2023-02-23 22:47:53,841 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 99.704 -23340 10928 -34267 -34267 10.473 9.7259 -1.4433 1.0326e+06 2023-02-23 22:48:02,998 INFO [main.py:643]
{rank 0/140} MD step = 392500 step time: 00:00:00.018182 Performance: 780.269 ns/day 0.031 hours/ns 45.154 steps/s 2023-02-23 22:48:06,827 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 100.57 -23147 11023 -34170 -34170 10.48 9.7409 -1.446 1.0339e+06 2023-02-23 22:48:15,963 INFO [main.py:643]
{rank 0/140} MD step = 393000 step time: 00:00:00.018365 Performance: 780.100 ns/day 0.031 hours/ns 45.145 steps/s 2023-02-23 22:48:17,051 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 99.471 -23426 10902 -34328 -34328 10.486 9.7523 -1.4501 1.0351e+06 2023-02-23 22:48:27,139 INFO [main.py:643]
{rank 0/140} MD step = 393500 step time: 00:00:00.018095 Performance: 780.091 ns/day 0.031 hours/ns 45.144 steps/s 2023-02-23 22:48:28,634 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 98.947 -23560 10845 -34405 -34405 10.491 9.765 -1.4491 1.0364e+06 2023-02-23 22:48:37,921 INFO [main.py:643]
{rank 0/140} MD step = 394000 step time: 00:00:00.018181 Performance: 780.117 ns/day 0.031 hours/ns 45.146 steps/s 2023-02-23 22:48:39,895 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 100.78 -23308 11045 -34353 -34353 10.497 9.7766 -1.4551 1.0377e+06 2023-02-23 22:48:49,086 INFO [main.py:643]
{rank 0/140} MD step = 394500 step time: 00:00:00.018115 Performance: 780.109 ns/day 0.031 hours/ns 45.145 steps/s 2023-02-23 22:48:50,934 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 101.12 -23378 11083 -34461 -34461 10.501 9.7868 -1.4532 1.039e+06 2023-02-23 22:49:00,165 INFO [main.py:643]
{rank 0/140} MD step = 395000 step time: 00:00:00.018110 Performance: 780.109 ns/day 0.031 hours/ns 45.145 steps/s 2023-02-23 22:49:02,200 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 99.587 -23403 10915 -34318 -34318 10.507 9.7986 -1.4536 1.0403e+06 2023-02-23 22:49:11,377 INFO [main.py:643]
{rank 0/140} MD step = 395500 step time: 00:00:00.018232 Performance: 780.096 ns/day 0.031 hours/ns 45.144 steps/s 2023-02-23 22:49:13,008 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 101.36 -23361 11109 -34469 -34469 10.516 9.8125 -1.4539 1.0417e+06 2023-02-23 22:49:22,199 INFO [main.py:643]
{rank 0/140} MD step = 396000 step time: 00:00:00.018113 Performance: 780.119 ns/day 0.031 hours/ns 45.146 steps/s 2023-02-23 22:49:23,347 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 99.916 -23288 10951 -34239 -34239 10.526 9.8272 -1.4506 1.0431e+06 2023-02-23 22:49:49,726 INFO [main.py:643]
{rank 0/140} MD step = 396500 step time: 00:00:00.018105 Performance: 778.660 ns/day 0.031 hours/ns 45.061 steps/s 2023-02-23 22:49:51,534 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 100.15 -23404 10977 -34381 -34381 10.534 9.8394 -1.4518 1.0444e+06 2023-02-23 22:50:00,706 INFO [main.py:643]
{rank 0/140} MD step = 397000 step time: 00:00:00.018367 Performance: 778.671 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-23 22:50:02,777 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 99.982 -23299 10958 -34257 -34257 10.54 9.8536 -1.4535 1.0457e+06 2023-02-23 22:50:11,922 INFO [main.py:643]
{rank 0/140} MD step = 397500 step time: 00:00:00.018261 Performance: 778.660 ns/day 0.031 hours/ns 45.061 steps/s 2023-02-23 22:50:13,490 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 99.193 -23578 10872 -34450 -34450 10.546 9.8638 -1.4564 1.047e+06 2023-02-23 22:50:22,906 INFO [main.py:643]
{rank 0/140} MD step = 398000 step time: 00:00:00.018213 Performance: 778.670 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-23 22:50:24,030 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 99.345 -23475 10888 -34363 -34363 10.546 9.8749 -1.4593 1.0483e+06 2023-02-23 22:50:34,072 INFO [main.py:643]
{rank 0/140} MD step = 398500 step time: 00:00:00.018184 Performance: 778.664 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-23 22:50:35,534 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 99.646 -23501 10921 -34422 -34422 10.552 9.8831 -1.4586 1.0496e+06 2023-02-23 22:50:44,947 INFO [main.py:643]
{rank 0/140} MD step = 399000 step time: 00:00:00.018263 Performance: 778.683 ns/day 0.031 hours/ns 45.063 steps/s 2023-02-23 22:50:46,882 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 101.31 -23266 11103 -34369 -34369 10.551 9.8913 -1.4585 1.0509e+06 2023-02-23 22:50:56,033 INFO [main.py:643]
{rank 0/140} MD step = 399500 step time: 00:00:00.021011 Performance: 778.684 ns/day 0.031 hours/ns 45.063 steps/s 2023-02-23 22:50:57,134 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 99.262 -23160 10879 -34040 -34040 10.556 9.9057 -1.4565 1.0523e+06 2023-02-23 22:51:07,219 INFO [main.py:643]
{rank 0/140} MD step = 400000 step time: 00:00:00.018247 Performance: 778.676 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-23 22:51:09,126 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 101 -23154 11070 -34224 -34224 10.56 9.9144 -1.4589 1.0535e+06 2023-02-23 22:51:18,394 INFO [main.py:643]
{rank 0/140} MD step = 400500 step time: 00:00:00.018129 Performance: 778.669 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-23 22:51:20,221 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 99.352 -23389 10889 -34279 -34279 10.568 9.9209 -1.4622 1.0548e+06 2023-02-23 22:51:29,500 INFO [main.py:643]
{rank 0/140} MD step = 401000 step time: 00:00:00.018290 Performance: 778.668 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-23 22:51:30,726 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 98.628 -23408 10810 -34217 -34217 10.577 9.9297 -1.4639 1.0562e+06 2023-02-23 22:51:40,600 INFO [main.py:643]
{rank 0/140} MD step = 401500 step time: 00:00:00.018262 Performance: 778.668 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-23 22:51:41,872 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 99.225 -23106 10875 -33981 -33981 10.587 9.9387 -1.4674 1.0575e+06 2023-02-23 22:51:51,406 INFO [main.py:643]
{rank 0/140} MD step = 402000 step time: 00:00:00.018124 Performance: 778.693 ns/day 0.031 hours/ns 45.063 steps/s 2023-02-23 22:51:52,684 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 100.62 -23156 11028 -34185 -34185 10.593 9.9405 -1.4652 1.0589e+06 2023-02-23 22:52:03,106 INFO [main.py:643]
{rank 0/140} MD step = 402500 step time: 00:00:00.018137 Performance: 778.641 ns/day 0.031 hours/ns 45.060 steps/s 2023-02-23 22:52:04,775 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 98.858 -23626 10835 -34461 -34461 10.595 9.9415 -1.4633 1.0601e+06 2023-02-23 22:52:13,958 INFO [main.py:643]
{rank 0/140} MD step = 403000 step time: 00:00:00.018096 Performance: 778.662 ns/day 0.031 hours/ns 45.061 steps/s 2023-02-23 22:52:15,913 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 99.467 -23218 10902 -34120 -34120 10.607 9.9457 -1.4631 1.0615e+06 2023-02-23 22:52:25,042 INFO [main.py:643]
{rank 0/140} MD step = 403500 step time: 00:00:00.018274 Performance: 778.663 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-23 22:52:26,082 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 100.39 -23177 11003 -34180 -34180 10.607 9.9505 -1.4645 1.0628e+06 2023-02-23 22:52:36,107 INFO [main.py:643]
{rank 0/140} MD step = 404000 step time: 00:00:00.020719 Performance: 778.666 ns/day 0.031 hours/ns 45.062 steps/s 2023-02-23 22:52:37,707 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 101.06 -23356 11076 -34432 -34432 10.613 9.958 -1.4618 1.0641e+06 2023-02-23 22:52:46,828 INFO [main.py:643]
{rank 0/140} MD step = 404500 step time: 00:00:00.018166 Performance: 778.698 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-23 22:52:48,132 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 100.92 -23514 11061 -34575 -34575 10.628 9.9675 -1.4624 1.0653e+06 2023-02-23 22:52:57,644 INFO [main.py:643]
{rank 0/140} MD step = 405000 step time: 00:00:00.018188 Performance: 778.722 ns/day 0.031 hours/ns 45.065 steps/s 2023-02-23 22:52:59,029 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 100.62 -23227 11029 -34256 -34256 10.642 9.9703 -1.4651 1.0666e+06 2023-02-23 22:53:08,530 INFO [main.py:643]
{rank 0/140} MD step = 405500 step time: 00:00:00.018088 Performance: 778.740 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-23 22:53:10,246 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 99.065 -23557 10858 -34415 -34415 10.657 9.9803 -1.4638 1.0679e+06 2023-02-23 22:53:19,368 INFO [main.py:643]
{rank 0/140} MD step = 406000 step time: 00:00:00.018201 Performance: 778.763 ns/day 0.031 hours/ns 45.067 steps/s 2023-02-23 22:53:20,876 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 100.56 -23379 11022 -34401 -34401 10.667 9.9887 -1.4698 1.0691e+06 2023-02-23 22:53:30,248 INFO [main.py:643]
{rank 0/140} MD step = 406500 step time: 00:00:00.018120 Performance: 778.781 ns/day 0.031 hours/ns 45.068 steps/s 2023-02-23 22:53:31,847 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 99.905 -23438 10950 -34388 -34388 10.681 9.9904 -1.468 1.0705e+06 2023-02-23 22:53:41,236 INFO [main.py:643]
{rank 0/140} MD step = 407000 step time: 00:00:00.018245 Performance: 778.790 ns/day 0.031 hours/ns 45.069 steps/s 2023-02-23 22:53:42,673 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 99.24 -23479 10877 -34355 -34355 10.692 9.9914 -1.4683 1.0718e+06 2023-02-23 22:53:52,149 INFO [main.py:643]
{rank 0/140} MD step = 407500 step time: 00:00:00.018204 Performance: 778.806 ns/day 0.031 hours/ns 45.070 steps/s 2023-02-23 22:53:52,999 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 100.92 -23495 11060 -34556 -34556 10.705 9.9958 -1.4639 1.0731e+06 2023-02-23 22:54:03,024 INFO [main.py:643]
{rank 0/140} MD step = 408000 step time: 00:00:00.018252 Performance: 778.825 ns/day 0.031 hours/ns 45.071 steps/s 2023-02-23 22:54:04,598 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 101.4 -23256 11114 -34369 -34369 10.72 10.001 -1.4641 1.0744e+06 2023-02-23 22:54:13,846 INFO [main.py:643]
{rank 0/140} MD step = 408500 step time: 00:00:00.018109 Performance: 778.848 ns/day 0.031 hours/ns 45.072 steps/s 2023-02-23 22:54:14,866 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 99.987 -23331 10959 -34290 -34290 10.731 10.002 -1.465 1.0757e+06 2023-02-23 22:54:24,887 INFO [main.py:643]
{rank 0/140} MD step = 409000 step time: 00:00:00.018179 Performance: 778.853 ns/day 0.031 hours/ns 45.072 steps/s 2023-02-23 22:54:26,467 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 101.8 -23212 11158 -34370 -34370 10.74 10.002 -1.4658 1.077e+06 2023-02-23 22:54:35,591 INFO [main.py:643]
{rank 0/140} MD step = 409500 step time: 00:00:00.018152 Performance: 778.886 ns/day 0.031 hours/ns 45.074 steps/s 2023-02-23 22:54:37,336 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 100.17 -23263 10979 -34241 -34241 10.754 10.008 -1.4654 1.0783e+06 2023-02-23 22:54:46,755 INFO [main.py:643]
{rank 0/140} MD step = 410000 step time: 00:00:00.018026 Performance: 778.880 ns/day 0.031 hours/ns 45.074 steps/s 2023-02-23 22:54:48,221 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 98.369 -23514 10781 -34295 -34295 10.764 10.014 -1.4667 1.0796e+06 2023-02-23 22:54:57,495 INFO [main.py:643]
{rank 0/140} MD step = 410500 step time: 00:00:00.018236 Performance: 778.910 ns/day 0.031 hours/ns 45.076 steps/s 2023-02-23 22:55:01,453 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 99.843 -23311 10943 -34254 -34254 10.771 10.02 -1.4659 1.081e+06 2023-02-23 22:55:10,637 INFO [main.py:643]
{rank 0/140} MD step = 411000 step time: 00:00:00.018148 Performance: 778.735 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-23 22:55:12,319 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 99.851 -23197 10944 -34141 -34141 10.776 10.028 -1.467 1.0823e+06 2023-02-23 22:55:21,648 INFO [main.py:643]
{rank 0/140} MD step = 411500 step time: 00:00:00.018279 Performance: 778.742 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-23 22:55:23,138 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 99.8 -23485 10938 -34423 -34423 10.779 10.03 -1.4668 1.0836e+06 2023-02-23 22:55:32,605 INFO [main.py:643]
{rank 0/140} MD step = 412000 step time: 00:00:00.018137 Performance: 778.754 ns/day 0.031 hours/ns 45.067 steps/s 2023-02-23 22:55:34,202 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 98.969 -23571 10847 -34418 -34418 10.78 10.033 -1.4678 1.0849e+06 2023-02-23 22:55:43,650 INFO [main.py:643]
{rank 0/140} MD step = 412500 step time: 00:00:00.018174 Performance: 778.758 ns/day 0.031 hours/ns 45.067 steps/s 2023-02-23 22:55:45,260 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 99.651 -23402 10922 -34324 -34324 10.786 10.041 -1.4701 1.0862e+06 2023-02-23 22:55:54,432 INFO [main.py:643]
{rank 0/140} MD step = 413000 step time: 00:00:00.018224 Performance: 778.785 ns/day 0.031 hours/ns 45.069 steps/s 2023-02-23 22:55:55,358 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 100.32 -23473 10995 -34469 -34469 10.796 10.045 -1.4745 1.0874e+06 2023-02-23 22:56:05,933 INFO [main.py:643]
{rank 0/140} MD step = 413500 step time: 00:00:00.018317 Performance: 778.750 ns/day 0.031 hours/ns 45.067 steps/s 2023-02-23 22:56:07,469 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 100.98 -23197 11068 -34265 -34265 10.803 10.051 -1.4773 1.0888e+06 2023-02-23 22:56:17,102 INFO [main.py:643]
{rank 0/140} MD step = 414000 step time: 00:00:00.018109 Performance: 778.744 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-23 22:56:18,564 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 100.92 -23402 11061 -34464 -34464 10.808 10.057 -1.4773 1.0901e+06 2023-02-23 22:56:28,019 INFO [main.py:643]
{rank 0/140} MD step = 414500 step time: 00:00:00.018188 Performance: 778.759 ns/day 0.031 hours/ns 45.067 steps/s 2023-02-23 22:56:29,648 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 101.48 -23382 11122 -34505 -34505 10.813 10.062 -1.4841 1.0915e+06 2023-02-23 22:56:38,812 INFO [main.py:643]
{rank 0/140} MD step = 415000 step time: 00:00:00.018221 Performance: 778.784 ns/day 0.031 hours/ns 45.069 steps/s 2023-02-23 22:56:41,580 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 99.861 -23427 10945 -34372 -34372 10.816 10.062 -1.4822 1.0928e+06 2023-02-23 22:56:50,904 INFO [main.py:643]
{rank 0/140} MD step = 415500 step time: 00:00:00.019362 Performance: 778.700 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-23 22:56:52,661 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 101.34 -23105 11108 -34212 -34212 10.819 10.066 -1.4876 1.0943e+06 2023-02-23 22:57:01,870 INFO [main.py:643]
{rank 0/140} MD step = 416000 step time: 00:00:00.018141 Performance: 778.711 ns/day 0.031 hours/ns 45.064 steps/s 2023-02-23 22:57:03,380 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 99.324 -23415 10886 -34301 -34301 10.823 10.07 -1.4942 1.0956e+06 2023-02-23 22:57:12,605 INFO [main.py:643]
{rank 0/140} MD step = 416500 step time: 00:00:00.018197 Performance: 778.741 ns/day 0.031 hours/ns 45.066 steps/s 2023-02-23 22:57:13,684 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 99.87 -23370 10946 -34316 -34316 10.822 10.077 -1.492 1.0969e+06 2023-02-23 22:57:23,179 INFO [main.py:643]
{rank 0/140} MD step = 417000 step time: 00:00:00.018147 Performance: 778.785 ns/day 0.031 hours/ns 45.069 steps/s 2023-02-23 22:57:25,484 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 99.982 -23540 10958 -34498 -34498 10.825 10.08 -1.4944 1.0982e+06 2023-02-23 22:57:34,698 INFO [main.py:643]
{rank 0/140} MD step = 417500 step time: 00:00:00.018304 Performance: 778.749 ns/day 0.031 hours/ns 45.067 steps/s 2023-02-23 22:57:35,540 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 99.474 -23451 10902 -34353 -34353 10.825 10.087 -1.5006 1.0995e+06 2023-02-23 22:57:45,340 INFO [main.py:643]
{rank 0/140} MD step = 418000 step time: 00:00:00.018250 Performance: 778.787 ns/day 0.031 hours/ns 45.069 steps/s 2023-02-23 22:57:46,716 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 99.351 -23449 10889 -34338 -34338 10.831 10.092 -1.5024 1.1008e+06 2023-02-23 22:57:56,244 INFO [main.py:643]
{rank 0/140} MD step = 418500 step time: 00:00:00.018122 Performance: 778.803 ns/day 0.031 hours/ns 45.070 steps/s 2023-02-23 22:57:57,761 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 101.49 -23260 11123 -34384 -34384 10.832 10.098 -1.5001 1.1021e+06 2023-02-23 22:58:06,981 INFO [main.py:643]
{rank 0/140} MD step = 419000 step time: 00:00:00.018237 Performance: 778.833 ns/day 0.031 hours/ns 45.071 steps/s 2023-02-23 22:58:08,530 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 101.51 -23459 11126 -34584 -34584 10.832 10.106 -1.5042 1.1034e+06 2023-02-23 22:58:17,750 INFO [main.py:643]
{rank 0/140} MD step = 419500 step time: 00:00:00.018168 Performance: 778.860 ns/day 0.031 hours/ns 45.073 steps/s 2023-02-23 22:58:18,963 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 101.06 -23172 11076 -34248 -34248 10.834 10.113 -1.507 1.1047e+06 2023-02-23 22:58:28,392 INFO [main.py:643]
{rank 0/140} MD step = 420000 step time: 00:00:00.018134 Performance: 778.898 ns/day 0.031 hours/ns 45.075 steps/s 2023-02-23 22:58:29,906 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 100.71 -23302 11038 -34340 -34340 10.839 10.119 -1.5054 1.106e+06 2023-02-23 22:58:39,098 INFO [main.py:643]
{rank 0/140} MD step = 420500 step time: 00:00:00.018088 Performance: 778.930 ns/day 0.031 hours/ns 45.077 steps/s 2023-02-23 22:58:40,184 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 99.698 -23620 10927 -34547 -34547 10.848 10.123 -1.5037 1.1072e+06 2023-02-23 22:58:49,749 INFO [main.py:643]
{rank 0/140} MD step = 421000 step time: 00:00:00.018038 Performance: 778.967 ns/day 0.031 hours/ns 45.079 steps/s 2023-02-23 22:58:51,598 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 99.656 -23413 10922 -34336 -34336 10.854 10.13 -1.5034 1.1086e+06 2023-02-23 22:59:00,756 INFO [main.py:643]
{rank 0/140} MD step = 421500 step time: 00:00:00.018162 Performance: 778.974 ns/day 0.031 hours/ns 45.080 steps/s 2023-02-23 22:59:02,266 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 99.851 -23602 10944 -34546 -34546 10.864 10.14 -1.5028 1.1099e+06 2023-02-23 22:59:11,791 INFO [main.py:643]
{rank 0/140} MD step = 422000 step time: 00:00:00.018298 Performance: 778.979 ns/day 0.031 hours/ns 45.080 steps/s 2023-02-23 22:59:13,547 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 100.92 -23446 11061 -34506 -34506 10.87 10.146 -1.5073 1.1112e+06 2023-02-23 22:59:22,711 INFO [main.py:643]
{rank 0/140} MD step = 422500 step time: 00:00:00.018405 Performance: 778.993 ns/day 0.031 hours/ns 45.081 steps/s 2023-02-23 22:59:24,169 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 100.07 -23198 10968 -34166 -34166 10.876 10.147 -1.5121 1.1125e+06 2023-02-23 22:59:33,522 INFO [main.py:643]
{rank 0/140} MD step = 423000 step time: 00:00:00.018119 Performance: 779.017 ns/day 0.031 hours/ns 45.082 steps/s 2023-02-23 22:59:35,061 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 100.68 -23229 11034 -34263 -34263 10.886 10.154 -1.5135 1.1138e+06 2023-02-23 22:59:44,424 INFO [main.py:643]
{rank 0/140} MD step = 423500 step time: 00:00:00.018147 Performance: 779.032 ns/day 0.031 hours/ns 45.083 steps/s 2023-02-23 22:59:45,769 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 100.35 -23442 10999 -34440 -34440 10.901 10.161 -1.5142 1.1151e+06 2023-02-23 22:59:55,063 INFO [main.py:643]
{rank 0/140} MD step = 424000 step time: 00:00:00.018077 Performance: 779.070 ns/day 0.031 hours/ns 45.085 steps/s 2023-02-23 22:59:55,753 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 100.08 -23288 10969 -34257 -34257 10.919 10.168 -1.517 1.1164e+06 2023-02-23 23:00:05,498 INFO [main.py:643]
{rank 0/140} MD step = 424500 step time: 00:00:00.018179 Performance: 779.124 ns/day 0.031 hours/ns 45.088 steps/s 2023-02-23 23:00:06,978 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 100.56 -23457 11022 -34478 -34478 10.931 10.174 -1.5176 1.1177e+06 2023-02-23 23:00:16,137 INFO [main.py:643]
{rank 0/140} MD step = 425000 step time: 00:00:00.020656 Performance: 779.161 ns/day 0.031 hours/ns 45.090 steps/s 2023-02-23 23:00:17,497 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 99.163 -23436 10868 -34304 -34304 10.941 10.177 -1.5181 1.119e+06 2023-02-23 23:00:26,619 INFO [main.py:643]
{rank 0/140} MD step = 425500 step time: 00:00:00.018236 Performance: 779.211 ns/day 0.031 hours/ns 45.093 steps/s 2023-02-23 23:00:27,848 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 100.25 -23237 10988 -34225 -34225 10.951 10.181 -1.5228 1.1203e+06 2023-02-23 23:00:37,178 INFO [main.py:643]
{rank 0/140} MD step = 426000 step time: 00:00:00.018196 Performance: 779.255 ns/day 0.031 hours/ns 45.096 steps/s 2023-02-23 23:00:37,827 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 101.64 -23196 11140 -34336 -34336 10.963 10.185 -1.5266 1.1216e+06 2023-02-23 23:00:47,597 INFO [main.py:643]
{rank 0/140} MD step = 426500 step time: 00:00:00.018097 Performance: 779.310 ns/day 0.031 hours/ns 45.099 steps/s 2023-02-23 23:00:52,356 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 101.53 -23178 11128 -34306 -34306 10.981 10.191 -1.5294 1.1229e+06 2023-02-23 23:01:01,498 INFO [main.py:643]
{rank 0/140} MD step = 427000 step time: 00:00:00.018169 Performance: 779.078 ns/day 0.031 hours/ns 45.086 steps/s 2023-02-23 23:01:02,704 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 99.64 -23402 10921 -34323 -34323 10.994 10.198 -1.5313 1.1243e+06 2023-02-23 23:01:11,919 INFO [main.py:643]
{rank 0/140} MD step = 427500 step time: 00:00:00.018118 Performance: 779.133 ns/day 0.031 hours/ns 45.089 steps/s 2023-02-23 23:01:13,013 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 99.874 -23239 10946 -34185 -34185 11.004 10.205 -1.5347 1.1255e+06 2023-02-23 23:01:22,289 INFO [main.py:643]
{rank 0/140} MD step = 428000 step time: 00:00:00.018103 Performance: 779.192 ns/day 0.031 hours/ns 45.092 steps/s 2023-02-23 23:01:23,662 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 101.17 -23383 11089 -34472 -34472 11.016 10.212 -1.5366 1.1268e+06 2023-02-23 23:01:32,809 INFO [main.py:643]
{rank 0/140} MD step = 428500 step time: 00:00:00.018172 Performance: 779.239 ns/day 0.031 hours/ns 45.095 steps/s 2023-02-23 23:01:34,013 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 100.87 -23311 11056 -34366 -34366 11.033 10.214 -1.5357 1.1281e+06 2023-02-23 23:01:43,243 INFO [main.py:643]
{rank 0/140} MD step = 429000 step time: 00:00:00.018129 Performance: 779.292 ns/day 0.031 hours/ns 45.098 steps/s 2023-02-23 23:01:44,529 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 100.46 -23355 11011 -34366 -34366 11.048 10.213 -1.5369 1.1293e+06 2023-02-23 23:01:53,863 INFO [main.py:643]
{rank 0/140} MD step = 429500 step time: 00:00:00.018114 Performance: 779.331 ns/day 0.031 hours/ns 45.100 steps/s 2023-02-23 23:01:54,984 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 100.22 -23248 10985 -34233 -34233 11.063 10.216 -1.538 1.1305e+06 2023-02-23 23:02:04,280 INFO [main.py:643]
{rank 0/140} MD step = 430000 step time: 00:00:00.018065 Performance: 779.385 ns/day 0.031 hours/ns 45.103 steps/s 2023-02-23 23:02:05,177 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 100.27 -23219 10989 -34209 -34209 11.078 10.224 -1.5418 1.1319e+06 2023-02-23 23:02:14,665 INFO [main.py:643]
{rank 0/140} MD step = 430500 step time: 00:00:00.018109 Performance: 779.443 ns/day 0.031 hours/ns 45.107 steps/s 2023-02-23 23:02:15,835 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 100.41 -23248 11005 -34252 -34252 11.096 10.225 -1.5489 1.1333e+06 2023-02-23 23:02:24,960 INFO [main.py:643]
{rank 0/140} MD step = 431000 step time: 00:00:00.018150 Performance: 779.507 ns/day 0.031 hours/ns 45.110 steps/s 2023-02-23 23:02:25,595 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 99.899 -23312 10949 -34261 -34261 11.107 10.231 -1.5503 1.1345e+06 2023-02-23 23:02:35,187 INFO [main.py:643]
{rank 0/140} MD step = 431500 step time: 00:00:00.018168 Performance: 779.577 ns/day 0.031 hours/ns 45.114 steps/s 2023-02-23 23:02:36,402 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 100.59 -23241 11025 -34265 -34265 11.122 10.236 -1.5522 1.1358e+06 2023-02-23 23:02:45,541 INFO [main.py:643]
{rank 0/140} MD step = 432000 step time: 00:00:00.018200 Performance: 779.636 ns/day 0.031 hours/ns 45.118 steps/s 2023-02-23 23:02:46,694 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 100.44 -23282 11008 -34290 -34290 11.136 10.245 -1.5548 1.1371e+06 2023-02-23 23:02:55,858 INFO [main.py:643]
{rank 0/140} MD step = 432500 step time: 00:00:00.018177 Performance: 779.698 ns/day 0.031 hours/ns 45.121 steps/s 2023-02-23 23:02:57,064 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 100.29 -23370 10992 -34362 -34362 11.147 10.252 -1.5566 1.1384e+06 2023-02-23 23:03:06,227 INFO [main.py:643]
{rank 0/140} MD step = 433000 step time: 00:00:00.018162 Performance: 779.756 ns/day 0.031 hours/ns 45.125 steps/s 2023-02-23 23:03:07,335 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 100.23 -23372 10986 -34357 -34357 11.156 10.256 -1.5561 1.1397e+06 2023-02-23 23:03:16,693 INFO [main.py:643]
{rank 0/140} MD step = 433500 step time: 00:00:00.018182 Performance: 779.806 ns/day 0.031 hours/ns 45.128 steps/s 2023-02-23 23:03:18,477 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 100.47 -23318 11011 -34329 -34329 11.168 10.264 -1.5587 1.1411e+06 2023-02-23 23:03:27,850 INFO [main.py:643]
{rank 0/140} MD step = 434000 step time: 00:00:00.018229 Performance: 779.800 ns/day 0.031 hours/ns 45.127 steps/s 2023-02-23 23:03:28,963 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 101.44 -23065 11118 -34183 -34183 11.178 10.267 -1.5556 1.1424e+06 2023-02-23 23:03:38,224 INFO [main.py:643]
{rank 0/140} MD step = 434500 step time: 00:00:00.018102 Performance: 779.857 ns/day 0.031 hours/ns 45.131 steps/s 2023-02-23 23:03:39,244 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 99.143 -23585 10866 -34451 -34451 11.189 10.271 -1.5592 1.1436e+06 2023-02-23 23:03:48,564 INFO [main.py:643]
{rank 0/140} MD step = 435000 step time: 00:00:00.018160 Performance: 779.917 ns/day 0.031 hours/ns 45.134 steps/s 2023-02-23 23:03:51,888 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 101.17 -23231 11088 -34320 -34320 11.202 10.282 -1.5597 1.1449e+06 2023-02-23 23:04:01,136 INFO [main.py:643]
{rank 0/140} MD step = 435500 step time: 00:00:00.018064 Performance: 779.796 ns/day 0.031 hours/ns 45.127 steps/s 2023-02-23 23:04:05,300 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 100.36 -23283 10999 -34283 -34283 11.219 10.291 -1.5599 1.1462e+06 2023-02-23 23:04:14,494 INFO [main.py:643]
{rank 0/140} MD step = 436000 step time: 00:00:00.018276 Performance: 779.612 ns/day 0.031 hours/ns 45.116 steps/s 2023-02-23 23:04:15,546 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 100.28 -23341 10990 -34331 -34331 11.234 10.298 -1.5593 1.1476e+06 2023-02-23 23:04:24,858 INFO [main.py:643]
{rank 0/140} MD step = 436500 step time: 00:00:00.018293 Performance: 779.670 ns/day 0.031 hours/ns 45.120 steps/s 2023-02-23 23:04:25,510 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 99.671 -23314 10924 -34238 -34238 11.249 10.304 -1.5586 1.1489e+06 2023-02-23 23:04:35,380 INFO [main.py:643]
{rank 0/140} MD step = 437000 step time: 00:00:00.018967 Performance: 779.715 ns/day 0.031 hours/ns 45.122 steps/s 2023-02-23 23:04:36,700 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 99.455 -23110 10900 -34011 -34011 11.258 10.314 -1.5579 1.1502e+06 2023-02-23 23:04:45,894 INFO [main.py:643]
{rank 0/140} MD step = 437500 step time: 00:00:00.018185 Performance: 779.761 ns/day 0.031 hours/ns 45.125 steps/s 2023-02-23 23:04:46,812 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 100.06 -23272 10967 -34240 -34240 11.269 10.325 -1.5549 1.1516e+06 2023-02-23 23:04:56,282 INFO [main.py:643]
{rank 0/140} MD step = 438000 step time: 00:00:00.018329 Performance: 779.816 ns/day 0.031 hours/ns 45.128 steps/s 2023-02-23 23:04:57,515 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 99.563 -23546 10912 -34458 -34458 11.283 10.339 -1.5565 1.1529e+06 2023-02-23 23:05:06,672 INFO [main.py:643]
{rank 0/140} MD step = 438500 step time: 00:00:00.018122 Performance: 779.872 ns/day 0.031 hours/ns 45.131 steps/s 2023-02-23 23:05:07,275 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 100.69 -23156 11036 -34193 -34193 11.297 10.353 -1.5588 1.1544e+06 2023-02-23 23:05:16,996 INFO [main.py:643]
{rank 0/140} MD step = 439000 step time: 00:00:00.018258 Performance: 779.932 ns/day 0.031 hours/ns 45.135 steps/s 2023-02-23 23:05:18,007 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 98.501 -23376 10796 -34172 -34172 11.309 10.366 -1.5605 1.1556e+06 2023-02-23 23:05:27,402 INFO [main.py:643]
{rank 0/140} MD step = 439500 step time: 00:00:00.018124 Performance: 779.986 ns/day 0.031 hours/ns 45.138 steps/s 2023-02-23 23:05:28,514 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 97.865 -23497 10726 -34223 -34223 11.322 10.377 -1.5602 1.1569e+06 2023-02-23 23:05:37,735 INFO [main.py:643]
{rank 0/140} MD step = 440000 step time: 00:00:00.018120 Performance: 780.046 ns/day 0.031 hours/ns 45.142 steps/s 2023-02-23 23:05:38,857 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 99.612 -23353 10918 -34271 -34271 11.329 10.389 -1.5598 1.1582e+06 2023-02-23 23:05:48,069 INFO [main.py:643]
{rank 0/140} MD step = 440500 step time: 00:00:00.018237 Performance: 780.105 ns/day 0.031 hours/ns 45.145 steps/s 2023-02-23 23:05:49,000 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 100.45 -23324 11009 -34333 -34333 11.347 10.403 -1.5618 1.1595e+06 2023-02-23 23:05:58,444 INFO [main.py:643]
{rank 0/140} MD step = 441000 step time: 00:00:00.018212 Performance: 780.161 ns/day 0.031 hours/ns 45.148 steps/s 2023-02-23 23:15:11,343 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 99.947 -23421 10954 -34376 -34376 11.362 10.41 -1.562 1.1608e+06 2023-02-23 23:15:20,743 INFO [main.py:643]
{rank 0/140} MD step = 441500 step time: 00:00:00.018251 Performance: 738.531 ns/day 0.032 hours/ns 42.739 steps/s 2023-02-23 23:16:15,409 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 99.321 -23556 10886 -34442 -34442 11.376 10.425 -1.562 1.1621e+06 2023-02-23 23:16:58,781 INFO [main.py:643]
{rank 0/140} MD step = 442000 step time: 00:00:00.018162 Performance: 732.416 ns/day 0.033 hours/ns 42.385 steps/s 2023-02-23 23:17:59,665 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 99.164 -23466 10869 -34334 -34334 11.383 10.437 -1.558 1.1634e+06 2023-02-23 23:18:08,809 INFO [main.py:643]
{rank 0/140} MD step = 442500 step time: 00:00:00.018084 Performance: 728.354 ns/day 0.033 hours/ns 42.150 steps/s 2023-02-23 23:18:32,476 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 99.852 -23395 10944 -34339 -34339 11.399 10.451 -1.5607 1.1648e+06 2023-02-23 23:18:41,676 INFO [main.py:643]
{rank 0/140} MD step = 443000 step time: 00:00:00.018129 Performance: 726.901 ns/day 0.033 hours/ns 42.066 steps/s 2023-02-23 23:18:57,234 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 99.881 -23296 10947 -34243 -34243 11.412 10.463 -1.5596 1.1661e+06 2023-02-23 23:19:06,481 INFO [main.py:643]
{rank 0/140} MD step = 443500 step time: 00:00:00.018169 Performance: 726.012 ns/day 0.033 hours/ns 42.015 steps/s 2023-02-23 23:19:07,066 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 99.831 -23473 10942 -34414 -34414 11.428 10.475 -1.5617 1.1674e+06 2023-02-23 23:19:16,804 INFO [main.py:643]
{rank 0/140} MD step = 444000 step time: 00:00:00.018261 Performance: 726.120 ns/day 0.033 hours/ns 42.021 steps/s 2023-02-23 23:19:17,961 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 98.675 -23372 10815 -34187 -34187 11.442 10.488 -1.5619 1.1688e+06 2023-02-23 23:19:27,129 INFO [main.py:643]
{rank 0/140} MD step = 444500 step time: 00:00:00.018209 Performance: 726.228 ns/day 0.033 hours/ns 42.027 steps/s 2023-02-23 23:19:28,246 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 99.903 -23466 10949 -34416 -34416 11.456 10.497 -1.5636 1.1701e+06 2023-02-23 23:19:37,401 INFO [main.py:643]
{rank 0/140} MD step = 445000 step time: 00:00:00.018244 Performance: 726.339 ns/day 0.033 hours/ns 42.034 steps/s 2023-02-23 23:19:38,344 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 100.66 -23207 11032 -34240 -34240 11.468 10.5 -1.5669 1.1715e+06 2023-02-23 23:19:47,774 INFO [main.py:643]
{rank 0/140} MD step = 445500 step time: 00:00:00.018105 Performance: 726.444 ns/day 0.033 hours/ns 42.040 steps/s 2023-02-23 23:19:49,037 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 100.32 -23364 10995 -34359 -34359 11.481 10.514 -1.5658 1.1728e+06 2023-02-23 23:19:58,290 INFO [main.py:643]
{rank 0/140} MD step = 446000 step time: 00:00:00.018216 Performance: 726.538 ns/day 0.033 hours/ns 42.045 steps/s 2023-02-23 23:19:59,318 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 98.505 -23318 10796 -34114 -34114 11.492 10.525 -1.5682 1.1741e+06 2023-02-23 23:20:08,561 INFO [main.py:643]
{rank 0/140} MD step = 446500 step time: 00:00:00.018182 Performance: 726.649 ns/day 0.033 hours/ns 42.051 steps/s 2023-02-23 23:20:09,792 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 100.32 -23251 10995 -34246 -34246 11.501 10.54 -1.5709 1.1755e+06 2023-02-23 23:20:19,086 INFO [main.py:643]
{rank 0/140} MD step = 447000 step time: 00:00:00.018244 Performance: 726.742 ns/day 0.033 hours/ns 42.057 steps/s 2023-02-23 23:20:20,121 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 101.91 -23231 11169 -34400 -34400 11.509 10.554 -1.5725 1.1768e+06 2023-02-23 23:20:29,419 INFO [main.py:643]
{rank 0/140} MD step = 447500 step time: 00:00:00.018182 Performance: 726.849 ns/day 0.033 hours/ns 42.063 steps/s 2023-02-23 23:20:30,298 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 101.37 -23321 11110 -34431 -34431 11.519 10.565 -1.5776 1.1781e+06 2023-02-23 23:20:39,790 INFO [main.py:643]
{rank 0/140} MD step = 448000 step time: 00:00:00.019341 Performance: 726.952 ns/day 0.033 hours/ns 42.069 steps/s 2023-02-23 23:20:40,793 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 99.515 -23262 10907 -34169 -34169 11.532 10.578 -1.5819 1.1795e+06 2023-02-23 23:20:49,972 INFO [main.py:643]
{rank 0/140} MD step = 448500 step time: 00:00:00.018167 Performance: 727.068 ns/day 0.033 hours/ns 42.076 steps/s 2023-02-23 23:20:51,104 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 101.33 -23263 11106 -34369 -34369 11.542 10.592 -1.5841 1.1807e+06 2023-02-23 23:21:00,308 INFO [main.py:643]
{rank 0/140} MD step = 449000 step time: 00:00:00.018162 Performance: 727.174 ns/day 0.033 hours/ns 42.082 steps/s 2023-02-23 23:21:01,339 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 99.599 -23517 10916 -34433 -34433 11.55 10.604 -1.5861 1.182e+06 2023-02-23 23:21:10,871 INFO [main.py:643]
{rank 0/140} MD step = 449500 step time: 00:00:00.018224 Performance: 727.264 ns/day 0.033 hours/ns 42.087 steps/s 2023-02-23 23:21:11,920 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 99.382 -23217 10892 -34109 -34109 11.558 10.618 -1.5867 1.1834e+06 2023-02-23 23:21:24,115 INFO [main.py:643]
{rank 0/140} MD step = 450000 step time: 00:00:00.018268 Performance: 727.171 ns/day 0.033 hours/ns 42.082 steps/s 2023-02-23 23:21:25,284 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 450000 90000 101.1 -23154 11081 -34235 -34235 11.564 10.631 -1.5901 1.1847e+06 2023-02-23 23:21:34,524 INFO [main.py:643]
{rank 0/140} MD step = 450500 step time: 00:00:00.018124 Performance: 727.271 ns/day 0.033 hours/ns 42.087 steps/s 2023-02-23 23:21:35,830 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 98.079 -23623 10750 -34372 -34372 11.569 10.644 -1.5872 1.186e+06 2023-02-23 23:21:45,102 INFO [main.py:643]
{rank 0/140} MD step = 451000 step time: 00:00:00.018214 Performance: 727.359 ns/day 0.033 hours/ns 42.093 steps/s 2023-02-23 23:21:46,265 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 99.974 -23131 10957 -34089 -34089 11.577 10.659 -1.5915 1.1873e+06 2023-02-23 23:21:55,482 INFO [main.py:643]
{rank 0/140} MD step = 451500 step time: 00:00:00.019200 Performance: 727.461 ns/day 0.033 hours/ns 42.098 steps/s 2023-02-23 23:21:56,510 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 99.624 -23488 10919 -34406 -34406 11.583 10.673 -1.5929 1.1885e+06 2023-02-23 23:22:05,951 INFO [main.py:643]
{rank 0/140} MD step = 452000 step time: 00:00:00.018279 Performance: 727.556 ns/day 0.033 hours/ns 42.104 steps/s 2023-02-23 23:22:06,961 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 100.09 -23176 10970 -34146 -34146 11.59 10.689 -1.5966 1.1899e+06 2023-02-23 23:22:16,396 INFO [main.py:643]
{rank 0/140} MD step = 452500 step time: 00:00:00.018288 Performance: 727.653 ns/day 0.033 hours/ns 42.110 steps/s 2023-02-23 23:22:17,400 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 101.34 -23314 11107 -34421 -34421 11.598 10.701 -1.5981 1.1912e+06 2023-02-23 23:22:26,846 INFO [main.py:643]
{rank 0/140} MD step = 453000 step time: 00:00:00.018087 Performance: 727.749 ns/day 0.033 hours/ns 42.115 steps/s 2023-02-23 23:22:28,004 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 99.11 -23293 10863 -34155 -34155 11.598 10.72 -1.5987 1.1925e+06 2023-02-23 23:22:37,269 INFO [main.py:643]
{rank 0/140} MD step = 453500 step time: 00:00:00.018314 Performance: 727.847 ns/day 0.033 hours/ns 42.121 steps/s 2023-02-23 23:22:37,850 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 99.826 -23407 10941 -34348 -34348 11.607 10.733 -1.6005 1.1938e+06 2023-02-23 23:22:47,590 INFO [main.py:643]
{rank 0/140} MD step = 454000 step time: 00:00:00.028673 Performance: 727.952 ns/day 0.033 hours/ns 42.127 steps/s 2023-02-23 23:22:48,667 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 99.554 -23362 10911 -34274 -34274 11.609 10.747 -1.5991 1.1951e+06 2023-02-23 23:22:57,978 INFO [main.py:643]
{rank 0/140} MD step = 454500 step time: 00:00:00.018229 Performance: 728.052 ns/day 0.033 hours/ns 42.133 steps/s 2023-02-23 23:22:59,022 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 99.497 -23378 10905 -34283 -34283 11.619 10.758 -1.6007 1.1964e+06 2023-02-23 23:23:08,352 INFO [main.py:643]
{rank 0/140} MD step = 455000 step time: 00:00:00.018155 Performance: 728.153 ns/day 0.033 hours/ns 42.138 steps/s 2023-02-23 23:23:09,332 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 99.81 -23366 10939 -34306 -34306 11.618 10.77 -1.5994 1.1977e+06 2023-02-23 23:23:18,818 INFO [main.py:643]
{rank 0/140} MD step = 455500 step time: 00:00:00.018278 Performance: 728.247 ns/day 0.033 hours/ns 42.144 steps/s 2023-02-23 23:23:19,933 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 99.855 -23221 10944 -34165 -34165 11.624 10.777 -1.6059 1.199e+06 2023-02-23 23:23:29,312 INFO [main.py:643]
{rank 0/140} MD step = 456000 step time: 00:00:00.018084 Performance: 728.339 ns/day 0.033 hours/ns 42.149 steps/s 2023-02-23 23:23:30,939 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 99.055 -23242 10857 -34098 -34098 11.636 10.797 -1.6142 1.2003e+06 2023-02-23 23:23:40,159 INFO [main.py:643]
{rank 0/140} MD step = 456500 step time: 00:00:00.018175 Performance: 728.407 ns/day 0.033 hours/ns 42.153 steps/s 2023-02-23 23:23:40,816 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 99.687 -23314 10926 -34240 -34240 11.643 10.814 -1.6148 1.2016e+06 2023-02-23 23:23:50,659 INFO [main.py:643]
{rank 0/140} MD step = 457000 step time: 00:00:00.019949 Performance: 728.499 ns/day 0.033 hours/ns 42.159 steps/s 2023-02-23 23:23:51,823 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 100.54 -23441 11019 -34460 -34460 11.653 10.836 -1.6183 1.2028e+06 2023-02-23 23:24:01,220 INFO [main.py:643]
{rank 0/140} MD step = 457500 step time: 00:00:00.018188 Performance: 728.586 ns/day 0.033 hours/ns 42.164 steps/s 2023-02-23 23:24:02,539 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 100.08 -23546 10969 -34515 -34515 11.667 10.85 -1.6171 1.2042e+06 2023-02-23 23:24:11,991 INFO [main.py:643]
{rank 0/140} MD step = 458000 step time: 00:00:00.018176 Performance: 728.659 ns/day 0.033 hours/ns 42.168 steps/s 2023-02-23 23:24:13,231 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 100.6 -23282 11026 -34308 -34308 11.675 10.87 -1.6165 1.2055e+06 2023-02-23 23:24:22,832 INFO [main.py:643]
{rank 0/140} MD step = 458500 step time: 00:00:00.018226 Performance: 728.727 ns/day 0.033 hours/ns 42.172 steps/s 2023-02-23 23:24:24,545 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 99.395 -23361 10894 -34255 -34255 11.681 10.882 -1.6166 1.2069e+06 2023-02-23 23:24:33,713 INFO [main.py:643]
{rank 0/140} MD step = 459000 step time: 00:00:00.018372 Performance: 728.793 ns/day 0.033 hours/ns 42.175 steps/s 2023-02-23 23:24:35,451 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 101.45 -23196 11119 -34315 -34315 11.696 10.894 -1.6171 1.2082e+06 2023-02-23 23:24:44,664 INFO [main.py:643]
{rank 0/140} MD step = 459500 step time: 00:00:00.018376 Performance: 728.853 ns/day 0.033 hours/ns 42.179 steps/s 2023-02-23 23:24:45,669 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 99.991 -23522 10959 -34481 -34481 11.704 10.903 -1.6157 1.2095e+06 2023-02-23 23:24:55,116 INFO [main.py:643]
{rank 0/140} MD step = 460000 step time: 00:00:00.018319 Performance: 728.947 ns/day 0.033 hours/ns 42.184 steps/s 2023-02-23 23:24:56,402 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 100.27 -23527 10990 -34517 -34517 11.713 10.919 -1.6138 1.2108e+06 2023-02-23 23:25:05,925 INFO [main.py:643]
{rank 0/140} MD step = 460500 step time: 00:00:00.018295 Performance: 729.016 ns/day 0.033 hours/ns 42.188 steps/s 2023-02-23 23:25:07,403 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 100.4 -23340 11004 -34344 -34344 11.723 10.93 -1.6153 1.2121e+06 2023-02-23 23:25:17,771 INFO [main.py:643]
{rank 0/140} MD step = 461000 step time: 00:00:00.018331 Performance: 729.017 ns/day 0.033 hours/ns 42.188 steps/s 2023-02-23 23:25:19,376 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 100.07 -23376 10968 -34343 -34343 11.735 10.946 -1.6152 1.2134e+06 2023-02-23 23:25:28,600 INFO [main.py:643]
{rank 0/140} MD step = 461500 step time: 00:00:00.018179 Performance: 729.085 ns/day 0.033 hours/ns 42.192 steps/s 2023-02-23 23:25:29,987 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 461500 92300 99.752 -23436 10933 -34369 -34369 11.748 10.955 -1.6159 1.2146e+06 2023-02-23 23:25:39,288 INFO [main.py:643]
{rank 0/140} MD step = 462000 step time: 00:00:00.020045 Performance: 729.162 ns/day 0.033 hours/ns 42.197 steps/s 2023-02-23 23:25:40,614 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 100.93 -23086 11062 -34148 -34148 11.761 10.969 -1.614 1.216e+06 2023-02-23 23:25:49,818 INFO [main.py:643]
{rank 0/140} MD step = 462500 step time: 00:00:00.018304 Performance: 729.250 ns/day 0.033 hours/ns 42.202 steps/s 2023-02-23 23:25:53,559 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 99.864 -23293 10945 -34238 -34238 11.769 10.981 -1.6131 1.2173e+06 2023-02-23 23:26:02,838 INFO [main.py:643]
{rank 0/140} MD step = 463000 step time: 00:00:00.018362 Performance: 729.172 ns/day 0.033 hours/ns 42.197 steps/s 2023-02-23 23:26:04,754 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 101.43 -23094 11117 -34211 -34211 11.78 10.988 -1.6163 1.2186e+06 2023-02-23 23:26:14,449 INFO [main.py:643]
{rank 0/140} MD step = 463500 step time: 00:00:00.018280 Performance: 729.188 ns/day 0.033 hours/ns 42.198 steps/s 2023-02-23 23:26:15,954 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 99.466 -23587 10902 -34488 -34488 11.794 10.998 -1.6195 1.2199e+06 2023-02-23 23:26:25,254 INFO [main.py:643]
{rank 0/140} MD step = 464000 step time: 00:00:00.018202 Performance: 729.257 ns/day 0.033 hours/ns 42.202 steps/s 2023-02-23 23:26:26,478 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 100.58 -23335 11023 -34358 -34358 11.808 11.014 -1.6245 1.2212e+06 2023-02-23 23:26:36,355 INFO [main.py:643]
{rank 0/140} MD step = 464500 step time: 00:00:00.018245 Performance: 729.307 ns/day 0.033 hours/ns 42.205 steps/s 2023-02-23 23:26:38,433 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 99.2 -23525 10872 -34397 -34397 11.823 11.026 -1.6249 1.2227e+06 2023-02-23 23:26:47,665 INFO [main.py:643]
{rank 0/140} MD step = 465000 step time: 00:00:00.018270 Performance: 729.342 ns/day 0.033 hours/ns 42.207 steps/s 2023-02-23 23:26:49,633 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 99.409 -23450 10895 -34345 -34345 11.839 11.037 -1.6254 1.224e+06 2023-02-23 23:26:58,787 INFO [main.py:643]
{rank 0/140} MD step = 465500 step time: 00:00:00.018346 Performance: 729.390 ns/day 0.033 hours/ns 42.210 steps/s 2023-02-23 23:27:00,200 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 100.09 -23499 10970 -34469 -34469 11.848 11.05 -1.6237 1.2253e+06 2023-02-23 23:27:09,541 INFO [main.py:643]
{rank 0/140} MD step = 466000 step time: 00:00:00.018264 Performance: 729.462 ns/day 0.033 hours/ns 42.214 steps/s 2023-02-23 23:27:11,378 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 100.7 -23439 11036 -34476 -34476 11.859 11.062 -1.625 1.2267e+06 2023-02-23 23:27:20,682 INFO [main.py:643]
{rank 0/140} MD step = 466500 step time: 00:00:00.018331 Performance: 729.509 ns/day 0.033 hours/ns 42.217 steps/s 2023-02-23 23:27:23,836 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 99.731 -23573 10931 -34503 -34503 11.873 11.07 -1.6253 1.2279e+06 2023-02-23 23:27:32,979 INFO [main.py:643]
{rank 0/140} MD step = 467000 step time: 00:00:00.018313 Performance: 729.479 ns/day 0.033 hours/ns 42.215 steps/s 2023-02-23 23:27:34,110 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 99.223 -23419 10875 -34294 -34294 11.889 11.079 -1.6274 1.2292e+06 2023-02-23 23:27:43,609 INFO [main.py:643]
{rank 0/140} MD step = 467500 step time: 00:00:00.018152 Performance: 729.559 ns/day 0.033 hours/ns 42.220 steps/s 2023-02-23 23:27:45,551 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 97.833 -23625 10723 -34347 -34347 11.903 11.087 -1.6271 1.2305e+06 2023-02-23 23:27:54,969 INFO [main.py:643]
{rank 0/140} MD step = 468000 step time: 00:00:00.018208 Performance: 729.591 ns/day 0.033 hours/ns 42.222 steps/s 2023-02-23 23:27:56,099 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 100.54 -23141 11019 -34160 -34160 11.916 11.091 -1.629 1.2317e+06 2023-02-23 23:28:05,584 INFO [main.py:643]
{rank 0/140} MD step = 468500 step time: 00:00:00.018083 Performance: 729.671 ns/day 0.033 hours/ns 42.226 steps/s 2023-02-23 23:28:06,988 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 99.586 -23468 10915 -34383 -34383 11.935 11.094 -1.6299 1.233e+06 2023-02-23 23:28:16,175 INFO [main.py:643]
{rank 0/140} MD step = 469000 step time: 00:00:00.018255 Performance: 729.753 ns/day 0.033 hours/ns 42.231 steps/s 2023-02-23 23:28:17,284 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 98.04 -23764 10745 -34509 -34509 11.945 11.1 -1.6338 1.2343e+06 2023-02-23 23:28:26,807 INFO [main.py:643]
{rank 0/140} MD step = 469500 step time: 00:00:00.018219 Performance: 729.833 ns/day 0.033 hours/ns 42.236 steps/s 2023-02-23 23:28:28,499 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 99.79 -23532 10937 -34470 -34470 11.96 11.103 -1.6351 1.2357e+06 2023-02-23 23:28:37,815 INFO [main.py:643]
{rank 0/140} MD step = 470000 step time: 00:00:00.018304 Performance: 729.887 ns/day 0.033 hours/ns 42.239 steps/s 2023-02-23 23:28:39,718 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 100.32 -23468 10995 -34463 -34463 11.971 11.104 -1.6399 1.237e+06 2023-02-23 23:28:49,137 INFO [main.py:643]
{rank 0/140} MD step = 470500 step time: 00:00:00.018347 Performance: 729.921 ns/day 0.033 hours/ns 42.241 steps/s 2023-02-23 23:28:50,392 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 100.02 -23440 10963 -34402 -34402 11.978 11.111 -1.6411 1.2383e+06 2023-02-23 23:28:59,795 INFO [main.py:643]
{rank 0/140} MD step = 471000 step time: 00:00:00.018213 Performance: 729.998 ns/day 0.033 hours/ns 42.245 steps/s 2023-02-23 23:29:01,142 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 100.11 -23630 10972 -34602 -34602 11.991 11.119 -1.6423 1.2396e+06 2023-02-23 23:29:10,320 INFO [main.py:643]
{rank 0/140} MD step = 471500 step time: 00:00:00.018155 Performance: 730.084 ns/day 0.033 hours/ns 42.250 steps/s 2023-02-23 23:29:12,813 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 98.211 -23571 10764 -34335 -34335 12.002 11.129 -1.6422 1.2409e+06 2023-02-23 23:29:22,282 INFO [main.py:643]
{rank 0/140} MD step = 472000 step time: 00:00:00.018351 Performance: 730.076 ns/day 0.033 hours/ns 42.250 steps/s 2023-02-23 23:29:24,218 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 98.827 -23337 10832 -34168 -34168 12.012 11.137 -1.6446 1.2423e+06 2023-02-23 23:29:33,711 INFO [main.py:643]
{rank 0/140} MD step = 472500 step time: 00:00:00.018156 Performance: 730.102 ns/day 0.033 hours/ns 42.251 steps/s 2023-02-23 23:29:34,957 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 99.198 -23395 10872 -34267 -34267 12.018 11.142 -1.6456 1.2437e+06 2023-02-23 23:29:44,141 INFO [main.py:643]
{rank 0/140} MD step = 473000 step time: 00:00:00.018232 Performance: 730.194 ns/day 0.033 hours/ns 42.257 steps/s 2023-02-23 23:29:45,981 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 100.55 -23269 11020 -34289 -34289 12.027 11.152 -1.6433 1.245e+06 2023-02-23 23:29:55,380 INFO [main.py:643]
{rank 0/140} MD step = 473500 step time: 00:00:00.018231 Performance: 730.232 ns/day 0.033 hours/ns 42.259 steps/s 2023-02-23 23:29:56,737 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 100.64 -23287 11030 -34317 -34317 12.034 11.165 -1.6416 1.2463e+06 2023-02-23 23:30:05,873 INFO [main.py:643]
{rank 0/140} MD step = 474000 step time: 00:00:00.018418 Performance: 730.319 ns/day 0.033 hours/ns 42.264 steps/s 2023-02-23 23:30:08,355 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 99.678 -23521 10925 -34446 -34446 12.04 11.177 -1.6458 1.2476e+06 2023-02-23 23:30:17,554 INFO [main.py:643]
{rank 0/140} MD step = 474500 step time: 00:00:00.018781 Performance: 730.329 ns/day 0.033 hours/ns 42.264 steps/s 2023-02-23 23:30:21,326 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 100.56 -23507 11022 -34529 -34529 12.046 11.183 -1.6457 1.2489e+06 2023-02-23 23:30:30,609 INFO [main.py:643]
{rank 0/140} MD step = 475000 step time: 00:00:00.018193 Performance: 730.250 ns/day 0.033 hours/ns 42.260 steps/s 2023-02-23 23:30:32,955 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 97.722 -23622 10710 -34333 -34333 12.051 11.196 -1.6439 1.2503e+06 2023-02-23 23:30:42,189 INFO [main.py:643]
{rank 0/140} MD step = 475500 step time: 00:00:00.018287 Performance: 730.266 ns/day 0.033 hours/ns 42.261 steps/s 2023-02-23 23:30:45,222 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 100.01 -23445 10961 -34406 -34406 12.057 11.203 -1.6472 1.2517e+06 2023-02-23 23:30:54,383 INFO [main.py:643]
{rank 0/140} MD step = 476000 step time: 00:00:00.018251 Performance: 730.242 ns/day 0.033 hours/ns 42.259 steps/s 2023-02-23 23:30:56,654 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 99.537 -23089 10909 -33998 -33998 12.071 11.216 -1.6433 1.2529e+06 2023-02-23 23:31:05,787 INFO [main.py:643]
{rank 0/140} MD step = 476500 step time: 00:00:00.018283 Performance: 730.270 ns/day 0.033 hours/ns 42.261 steps/s 2023-02-23 23:31:07,575 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 99.315 -23753 10885 -34638 -34638 12.076 11.221 -1.644 1.2541e+06 2023-02-23 23:31:16,782 INFO [main.py:643]
{rank 0/140} MD step = 477000 step time: 00:00:00.018318 Performance: 730.324 ns/day 0.033 hours/ns 42.264 steps/s 2023-02-23 23:31:18,670 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 100.58 -23419 11024 -34443 -34443 12.083 11.228 -1.639 1.2555e+06 2023-02-23 23:31:28,074 INFO [main.py:643]
{rank 0/140} MD step = 477500 step time: 00:00:00.018205 Performance: 730.359 ns/day 0.033 hours/ns 42.266 steps/s 2023-02-23 23:31:29,615 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 99.091 -23643 10861 -34504 -34504 12.097 11.239 -1.6424 1.2569e+06 2023-02-23 23:31:38,989 INFO [main.py:643]
{rank 0/140} MD step = 478000 step time: 00:00:00.018179 Performance: 730.418 ns/day 0.033 hours/ns 42.270 steps/s 2023-02-23 23:31:40,670 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 99.648 -23488 10922 -34410 -34410 12.1 11.249 -1.6465 1.2582e+06 2023-02-23 23:31:50,219 INFO [main.py:643]
{rank 0/140} MD step = 478500 step time: 00:00:00.018171 Performance: 730.457 ns/day 0.033 hours/ns 42.272 steps/s 2023-02-23 23:31:52,027 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 100.64 -23475 11030 -34505 -34505 12.102 11.26 -1.6462 1.2595e+06 2023-02-23 23:32:01,162 INFO [main.py:643]
{rank 0/140} MD step = 479000 step time: 00:00:00.018196 Performance: 730.514 ns/day 0.033 hours/ns 42.275 steps/s 2023-02-23 23:32:03,524 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 101.02 -23306 11072 -34378 -34378 12.111 11.272 -1.646 1.2607e+06 2023-02-23 23:32:12,941 INFO [main.py:643]
{rank 0/140} MD step = 479500 step time: 00:00:00.018242 Performance: 730.517 ns/day 0.033 hours/ns 42.275 steps/s 2023-02-23 23:32:15,128 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 101.11 -23174 11082 -34255 -34255 12.125 11.285 -1.6501 1.2621e+06 2023-02-23 23:32:24,539 INFO [main.py:643]
{rank 0/140} MD step = 480000 step time: 00:00:00.018275 Performance: 730.532 ns/day 0.033 hours/ns 42.276 steps/s 2023-02-23 23:32:26,995 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 99.873 -23486 10946 -34432 -34432 12.138 11.294 -1.6489 1.2634e+06 2023-02-23 23:32:36,164 INFO [main.py:643]
{rank 0/140} MD step = 480500 step time: 00:00:00.018225 Performance: 730.545 ns/day 0.033 hours/ns 42.277 steps/s 2023-02-23 23:32:38,325 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 98.842 -23299 10833 -34132 -34132 12.149 11.308 -1.6517 1.2647e+06 2023-02-23 23:32:47,560 INFO [main.py:643]
{rank 0/140} MD step = 481000 step time: 00:00:00.018219 Performance: 730.572 ns/day 0.033 hours/ns 42.278 steps/s 2023-02-23 23:32:49,621 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 99.203 -23400 10873 -34273 -34273 12.163 11.317 -1.6561 1.2659e+06 2023-02-23 23:32:58,777 INFO [main.py:643]
{rank 0/140} MD step = 481500 step time: 00:00:00.018198 Performance: 730.611 ns/day 0.033 hours/ns 42.281 steps/s 2023-02-23 23:33:01,096 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 99.135 -23496 10865 -34361 -34361 12.177 11.326 -1.6583 1.2673e+06 2023-02-23 23:33:10,255 INFO [main.py:643]
{rank 0/140} MD step = 482000 step time: 00:00:00.018380 Performance: 730.634 ns/day 0.033 hours/ns 42.282 steps/s 2023-02-23 23:33:12,158 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 99.541 -23463 10910 -34372 -34372 12.187 11.332 -1.6581 1.2685e+06 2023-02-23 23:33:21,588 INFO [main.py:643]
{rank 0/140} MD step = 482500 step time: 00:00:00.018201 Performance: 730.665 ns/day 0.033 hours/ns 42.284 steps/s 2023-02-23 23:33:23,497 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 101.5 -23328 11125 -34453 -34453 12.197 11.339 -1.6592 1.2698e+06 2023-02-23 23:33:32,661 INFO [main.py:643]
{rank 0/140} MD step = 483000 step time: 00:00:00.018295 Performance: 730.713 ns/day 0.033 hours/ns 42.287 steps/s 2023-02-23 23:33:34,970 INFO [file_io.py:714] {rank 0/140} step time temp tot E kin E pot E field E Px Py Pz ΔH 483000 96600 100.1 -23555 10971 -34526 -34526 12.206 11.351 -1.6626 1.2711e+06 2023-02-23 23:33:44,126 INFO [main.py:643]
{rank 0/140} MD step = 483500 step time: 00:00:00.018221 Performance: 730.736 ns/day 0.033 hours/ns 42.288 steps/s 2023-02-23 23:33:45,793 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 100.87 -23093 11056 -34149 -34149 12.218 11.361 -1.6693 1.2725e+06 2023-02-23 23:33:55,240 INFO [main.py:643]
{rank 0/140} MD step = 484000 step time: 00:00:00.018104 Performance: 730.782 ns/day 0.033 hours/ns 42.291 steps/s 2023-02-23 23:33:57,310 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 98.908 -23428 10840 -34268 -34268 12.229 11.374 -1.6714 1.2738e+06 2023-02-23 23:34:06,513 INFO [main.py:643]
{rank 0/140} MD step = 484500 step time: 00:00:00.018205 Performance: 730.817 ns/day 0.033 hours/ns 42.293 steps/s 2023-02-23 23:34:08,381 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 101.22 -23107 11094 -34201 -34201 12.242 11.387 -1.6768 1.2751e+06 2023-02-23 23:34:17,620 INFO [main.py:643]
{rank 0/140} MD step = 485000 step time: 00:00:00.018139 Performance: 730.862 ns/day 0.033 hours/ns 42.295 steps/s 2023-02-23 23:34:19,434 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 99.567 -23530 10913 -34442 -34442 12.254 11.394 -1.6811 1.2764e+06 2023-02-23 23:34:28,807 INFO [main.py:643]
{rank 0/140} MD step = 485500 step time: 00:00:00.018184 Performance: 730.903 ns/day 0.033 hours/ns 42.298 steps/s 2023-02-23 23:34:29,955 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 99.416 -23579 10896 -34475 -34475 12.257 11.407 -1.6849 1.2777e+06 2023-02-23 23:34:39,931 INFO [main.py:643]
{rank 0/140} MD step = 486000 step time: 00:00:00.018202 Performance: 730.947 ns/day 0.033 hours/ns 42.300 steps/s 2023-02-23 23:34:42,127 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 100.07 -23419 10967 -34387 -34387 12.265 11.413 -1.6886 1.279e+06 2023-02-23 23:34:51,311 INFO [main.py:643]
{rank 0/140} MD step = 486500 step time: 00:00:00.018148 Performance: 730.975 ns/day 0.033 hours/ns 42.302 steps/s 2023-02-23 23:34:53,755 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 99.949 -23353 10955 -34307 -34307 12.274 11.418 -1.6871 1.2804e+06 2023-02-23 23:35:03,214 INFO [main.py:643]
{rank 0/140} MD step = 487000 step time: 00:00:00.018186 Performance: 730.970 ns/day 0.033 hours/ns 42.301 steps/s 2023-02-23 23:35:05,239 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 99.635 -23389 10920 -34309 -34309 12.283 11.427 -1.6903 1.2817e+06 2023-02-23 23:35:14,387 INFO [main.py:643]
{rank 0/140} MD step = 487500 step time: 00:00:00.018178 Performance: 731.011 ns/day 0.033 hours/ns 42.304 steps/s 2023-02-23 23:35:16,528 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 100.66 -23213 11032 -34245 -34245 12.292 11.439 -1.694 1.283e+06 2023-02-23 23:35:25,949 INFO [main.py:643]
{rank 0/140} MD step = 488000 step time: 00:00:00.018225 Performance: 731.027 ns/day 0.033 hours/ns 42.305 steps/s 2023-02-23 23:35:27,449 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 99.649 -23424 10922 -34346 -34346 12.294 11.45 -1.6921 1.2843e+06 2023-02-23 23:35:36,807 INFO [main.py:643]
{rank 0/140} MD step = 488500 step time: 00:00:00.018195 Performance: 731.088 ns/day 0.033 hours/ns 42.308 steps/s 2023-02-23 23:35:38,728 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 99.982 -23323 10958 -34281 -34281 12.3 11.457 -1.6934 1.2857e+06 2023-02-23 23:35:48,112 INFO [main.py:643]
{rank 0/140} MD step = 489000 step time: 00:00:00.018289 Performance: 731.120 ns/day 0.033 hours/ns 42.310 steps/s 2023-02-23 23:35:49,446 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 100.72 -23346 11039 -34385 -34385 12.308 11.466 -1.6927 1.287e+06 2023-02-23 23:35:59,589 INFO [main.py:643]
{rank 0/140} MD step = 489500 step time: 00:00:00.018084 Performance: 731.142 ns/day 0.033 hours/ns 42.311 steps/s 2023-02-23 23:36:01,476 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 99.477 -23385 10903 -34288 -34288 12.317 11.469 -1.6929 1.2882e+06 2023-02-23 23:36:10,652 INFO [main.py:643]
{rank 0/140} MD step = 490000 step time: 00:00:00.018224 Performance: 731.189 ns/day 0.033 hours/ns 42.314 steps/s 2023-02-23 23:36:12,375 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 100.4 -23367 11004 -34371 -34371 12.329 11.474 -1.6931 1.2896e+06 2023-02-23 23:36:21,632 INFO [main.py:643]
{rank 0/140} MD step = 490500 step time: 00:00:00.018298 Performance: 731.242 ns/day 0.033 hours/ns 42.317 steps/s 2023-02-23 23:36:23,663 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 99.354 -23492 10889 -34381 -34381 12.335 11.483 -1.6942 1.2909e+06 2023-02-23 23:36:32,842 INFO [main.py:643]
{rank 0/140} MD step = 491000 step time: 00:00:00.018449 Performance: 731.280 ns/day 0.033 hours/ns 42.319 steps/s 2023-02-23 23:36:34,031 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 99.127 -23459 10864 -34323 -34323 12.34 11.488 -1.6974 1.2922e+06 2023-02-23 23:36:44,146 INFO [main.py:643]
{rank 0/140} MD step = 491500 step time: 00:00:00.018135 Performance: 731.312 ns/day 0.033 hours/ns 42.321 steps/s 2023-02-23 23:36:46,154 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 100.04 -23351 10965 -34316 -34316 12.347 11.496 -1.6997 1.2935e+06 2023-02-23 23:36:55,306 INFO [main.py:643]
{rank 0/140} MD step = 492000 step time: 00:00:00.018242 Performance: 731.354 ns/day 0.033 hours/ns 42.324 steps/s 2023-02-23 23:36:56,209 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 101.44 -23225 11118 -34343 -34343 12.349 11.506 -1.6966 1.2948e+06 2023-02-23 23:37:11,792 INFO [main.py:643]
{rank 0/140} MD step = 492500 step time: 00:00:00.018223 Performance: 731.060 ns/day 0.033 hours/ns 42.307 steps/s 2023-02-23 23:37:13,699 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 100.2 -23276 10983 -34259 -34259 12.349 11.516 -1.6972 1.2961e+06 2023-02-23 23:37:23,192 INFO [main.py:643]
{rank 0/140} MD step = 493000 step time: 00:00:00.021055 Performance: 731.086 ns/day 0.033 hours/ns 42.308 steps/s 2023-02-23 23:37:24,994 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 98.695 -23438 10817 -34255 -34255 12.359 11.519 -1.6956 1.2975e+06 2023-02-23 23:37:34,365 INFO [main.py:643]
{rank 0/140} MD step = 493500 step time: 00:00:00.018221 Performance: 731.127 ns/day 0.033 hours/ns 42.311 steps/s 2023-02-23 23:37:35,443 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 99.609 -23442 10917 -34360 -34360 12.366 11.524 -1.6956 1.2989e+06 2023-02-23 23:37:45,308 INFO [main.py:643]
{rank 0/140} MD step = 494000 step time: 00:00:00.018181 Performance: 731.182 ns/day 0.033 hours/ns 42.314 steps/s 2023-02-23 23:37:47,110 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 99.432 -23646 10898 -34544 -34544 12.369 11.528 -1.6988 1.3002e+06 2023-02-23 23:37:56,279 INFO [main.py:643]
{rank 0/140} MD step = 494500 step time: 00:00:00.018421 Performance: 731.234 ns/day 0.033 hours/ns 42.317 steps/s 2023-02-23 23:37:57,758 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 100.04 -23412 10965 -34377 -34377 12.377 11.529 -1.6998 1.3016e+06 2023-02-23 23:38:07,192 INFO [main.py:643]
{rank 0/140} MD step = 495000 step time: 00:00:00.018194 Performance: 731.291 ns/day 0.033 hours/ns 42.320 steps/s 2023-02-23 23:38:08,792 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 99.857 -23116 10944 -34060 -34060 12.383 11.534 -1.702 1.303e+06 2023-02-23 23:38:18,154 INFO [main.py:643]
{rank 0/140} MD step = 495500 step time: 00:00:00.018258 Performance: 731.344 ns/day 0.033 hours/ns 42.323 steps/s 2023-02-23 23:38:19,472 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 98.906 -23522 10840 -34362 -34362 12.393 11.541 -1.7014 1.3043e+06 2023-02-23 23:38:28,899 INFO [main.py:643]
{rank 0/140} MD step = 496000 step time: 00:00:00.018258 Performance: 731.411 ns/day 0.033 hours/ns 42.327 steps/s 2023-02-23 23:38:29,975 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 99.563 -23279 10912 -34191 -34191 12.405 11.546 -1.7024 1.3056e+06 2023-02-23 23:38:40,075 INFO [main.py:643]
{rank 0/140} MD step = 496500 step time: 00:00:00.019185 Performance: 731.451 ns/day 0.033 hours/ns 42.329 steps/s 2023-02-23 23:38:41,598 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 99.808 -23517 10939 -34456 -34456 12.412 11.551 -1.7027 1.3069e+06 2023-02-23 23:38:50,924 INFO [main.py:643]
{rank 0/140} MD step = 497000 step time: 00:00:00.018257 Performance: 731.511 ns/day 0.033 hours/ns 42.333 steps/s 2023-02-23 23:38:52,401 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 100.03 -23385 10964 -34349 -34349 12.423 11.553 -1.7018 1.3082e+06 2023-02-23 23:39:02,288 INFO [main.py:643]
{rank 0/140} MD step = 497500 step time: 00:00:00.018155 Performance: 731.538 ns/day 0.033 hours/ns 42.334 steps/s 2023-02-23 23:39:03,883 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 100.03 -23460 10963 -34423 -34423 12.431 11.557 -1.6982 1.3095e+06 2023-02-23 23:39:13,316 INFO [main.py:643]
{rank 0/140} MD step = 498000 step time: 00:00:00.018361 Performance: 731.587 ns/day 0.033 hours/ns 42.337 steps/s 2023-02-23 23:39:14,183 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 99.265 -23235 10880 -34115 -34115 12.443 11.557 -1.6978 1.3109e+06 2023-02-23 23:39:24,205 INFO [main.py:643]
{rank 0/140} MD step = 498500 step time: 00:00:00.018293 Performance: 731.644 ns/day 0.033 hours/ns 42.341 steps/s 2023-02-23 23:39:26,037 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 99.487 -23374 10904 -34278 -34278 12.45 11.57 -1.6998 1.3121e+06 2023-02-23 23:39:35,192 INFO [main.py:643]
{rank 0/140} MD step = 499000 step time: 00:00:00.018281 Performance: 731.695 ns/day 0.033 hours/ns 42.343 steps/s 2023-02-23 23:39:37,124 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 99.255 -23293 10878 -34171 -34171 12.46 11.572 -1.7006 1.3135e+06 2023-02-23 23:39:46,540 INFO [main.py:643]
{rank 0/140} MD step = 499500 step time: 00:00:00.018250 Performance: 731.724 ns/day 0.033 hours/ns 42.345 steps/s 2023-02-23 23:39:47,590 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 100.42 -23453 11006 -34460 -34460 12.465 11.574 -1.6977 1.3148e+06 2023-02-23 23:39:57,784 INFO [main.py:643]
{rank 0/140} MD step = 500000 step time: 00:00:00.018309 Performance: 731.759 ns/day 0.033 hours/ns 42.347 steps/s 2023-02-23 23:39:59,245 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+05 100.08 -23562 10969 -34531 -34531 12.474 11.579 -1.6991 1.3161e+06 2023-02-23 23:39:59,246 INFO [main.py:1143]
{rank 0/140} Elapsed time: 03:16:51.240335 Setup time: 00:00:02.586921 MD loop time: 03:16:48.653414