2023-02-14 14:42:14,249 INFO [configure_runtime.py:131] {rank 0/100} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ Version 1.0.8 Please read and cite accordingly the references below: [1] Milano, G.; Kawakatsu, T. Hybrid particle-field molecular dynamics simulations for dense polymer systems. J. Chem. Phys. 2009, 130, 214106. [2] Bore, S. L.; Cascella, M. Hamiltonian and alias-free hybrid particle–field molecular dynamics. J. Chem. Phys. 2020, 153, 094106. [3] Kolli, H. B.; De Nicola, A.; Bore, S. L.; Schäfer, K.; Diezemann, G.; Gauss, J.; Kawakatsu, T.;Lu, Z.-Y.; Zhu, Y.-L.; Milano, G.; Cascella, M. Hybrid Particle-Field Molecular DynamicsSimulations of Charged Amphiphiles in an Aqueous Environment. J. Chem. Theory Comput. 2018, 14, 4928–4937. [4] Bore, S. L.; Milano, G.; Cascella, M. Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains. J. Chem. Theory Comput. 2018, 14, 1120–1130. [5] Periole, X.; Cavalli, M.; Marrink, S. J.; Ceruso, M. A. Combining an elastic network with a coarse-grained molecular force field: structure, dynamics, and intermolecular recognition. J. Chem. Theory Comput. 2009, 5.9, 2531-2543. 2023-02-14 14:42:14,250 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.41/T=130/config.tomli as .toml 2023-02-14 14:42:14,270 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.41/T=130/config.tomli as .toml file 2023-02-14 14:42:14,270 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/559024/out_tempseries_test/a=6.41/T=130/config.tomli -------------------------------------------------- n_steps: 100000 time_step: 0.1 mesh_size: [200, 200, 200] sigma: 0 kappa: 1000000 box_size: [8.333, 8.333, 8.333] n_print: 100 tau: 0.01 start_temperature: 130 target_temperature: 130 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/users/samiransen23/559024/out_tempseries_test/a=6.41/T=130/config.tomli name: monoatomic fcc lattice tags: ['mono', 'crystal', 'lattice'] n_particles: 8788 max_molecule_size: 1 n_flush: 4 thermostat_work: 0.0 initial_energy: None cancel_com_momentum: False coulombtype: None convergence_type: None pol_mixing: None dielectric_const: None conv_crit: None dielectric_type: [] squaregradient: False rho0: None a: None pressure: False barostat: None barostat_type: None tau_p: None n_b: None m: [] filter: lj command_line_full: /cluster/work/users/samiransen23/559024/hymd/__main__.py out_tempseries_test/a=6.41/T=130/config.tomli out_tempseries_test/a=6.41/T=130/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.41/T=130 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-14 14:42:14,501 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-14 14:42:14,545 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 14248.161122286, actual kinetic energy generated: 14248.161757905007 2023-02-14 14:42:14,958 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-14 14:42:16,339 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 130 -24654 14248 -38902 -38902 -0.00051431 0.00087624 -0.00045717 8.5719e-05 2023-02-14 14:42:16,339 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-14 14:42:18,406 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020329 Performance: 422.335 ns/day 0.057 hours/ns 48.881 steps/s 2023-02-14 14:42:18,818 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 10 128.38 -14790 14071 -28861 -28861 -0.0010667 0.0007048 -0.0010858 81.321 2023-02-14 14:42:21,217 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.020339 Performance: 356.064 ns/day 0.067 hours/ns 41.211 steps/s 2023-02-14 14:42:22,329 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 20 130.93 -14904 14350 -29254 -29254 -0.00026668 0.0020192 -0.0006667 85.174 2023-02-14 14:42:24,380 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.020310 Performance: 323.426 ns/day 0.074 hours/ns 37.434 steps/s 2023-02-14 14:42:25,957 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 30 130.4 -14848 14293 -29140 -29140 0.0014858 0.0012382 -6.667e-05 123.13 2023-02-14 14:42:28,332 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020272 Performance: 288.903 ns/day 0.083 hours/ns 33.438 steps/s 2023-02-14 14:42:29,448 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 40 128.53 -14986 14087 -29073 -29073 0.0025906 0.0016858 -0.00055241 188.12 2023-02-14 14:42:32,005 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.020122 Performance: 276.316 ns/day 0.087 hours/ns 31.981 steps/s 2023-02-14 14:42:32,520 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 50 128.9 -15500 14127 -29627 -29627 0.0039526 0.0010096 -0.00016191 193.34 2023-02-14 14:42:34,773 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.020347 Performance: 281.696 ns/day 0.085 hours/ns 32.604 steps/s 2023-02-14 14:42:35,625 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 60 129.22 -15447 14163 -29610 -29610 0.0033335 0.001362 0.00076195 227.49 2023-02-14 14:42:37,652 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.020570 Performance: 284.178 ns/day 0.084 hours/ns 32.891 steps/s 2023-02-14 14:42:38,334 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 70 130.17 -15280 14267 -29547 -29547 0.0034669 0.0019239 -0.00019049 249.99 2023-02-14 14:42:40,367 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020294 Performance: 288.026 ns/day 0.083 hours/ns 33.336 steps/s 2023-02-14 14:42:40,704 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 80 130.28 -15552 14279 -29831 -29831 0.0031621 0.0039621 -0.00057146 284.99 2023-02-14 14:42:42,995 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.020383 Performance: 292.044 ns/day 0.082 hours/ns 33.801 steps/s 2023-02-14 14:42:43,649 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 90 131.49 -15981 14412 -30393 -30393 0.002543 0.0045336 -0.00034288 312.06 2023-02-14 14:42:45,674 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020360 Performance: 294.826 ns/day 0.081 hours/ns 34.123 steps/s 2023-02-14 14:42:46,250 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 100 129.25 -16354 14166 -30521 -30521 0.0022858 0.005067 0.00080957 342.98 2023-02-14 14:42:48,292 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020370 Performance: 297.710 ns/day 0.081 hours/ns 34.457 steps/s 2023-02-14 14:42:48,983 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 110 130.85 -16056 14341 -30397 -30397 0.0037716 0.0050098 0 377.98 2023-02-14 14:42:51,002 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020315 Performance: 299.363 ns/day 0.080 hours/ns 34.648 steps/s 2023-02-14 14:42:51,375 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 120 130.31 -16090 14283 -30372 -30372 0.0035526 0.0046669 0.00048098 376.63 2023-02-14 14:42:53,701 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020395 Performance: 300.865 ns/day 0.080 hours/ns 34.822 steps/s 2023-02-14 14:42:54,288 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 130 131.35 -15953 14396 -30348 -30348 0.0057622 0.0041145 0.00040955 428.49 2023-02-14 14:42:56,311 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.020324 Performance: 302.835 ns/day 0.079 hours/ns 35.050 steps/s 2023-02-14 14:42:56,744 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 140 129.47 -16296 14191 -30487 -30487 0.0068004 0.0059337 0.0014477 424.17 2023-02-14 14:42:58,883 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020542 Performance: 304.834 ns/day 0.079 hours/ns 35.282 steps/s 2023-02-14 14:42:59,426 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 150 132.1 -15831 14479 -30310 -30310 0.0075814 0.0075814 0.0014096 484.97 2023-02-14 14:43:01,489 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020462 Performance: 306.377 ns/day 0.078 hours/ns 35.460 steps/s 2023-02-14 14:43:02,045 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 160 129.81 -16058 14227 -30285 -30285 0.00761 0.0098101 0.00057146 506.19 2023-02-14 14:43:04,098 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020450 Performance: 307.729 ns/day 0.078 hours/ns 35.617 steps/s 2023-02-14 14:43:04,818 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 170 128.97 -16160 14135 -30295 -30295 0.0084957 0.011058 0.00019049 528.97 2023-02-14 14:43:06,856 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020390 Performance: 308.030 ns/day 0.078 hours/ns 35.652 steps/s 2023-02-14 14:43:07,307 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 180 129.6 -16200 14205 -30405 -30405 0.010496 0.011353 -0.00087624 553.93 2023-02-14 14:43:09,559 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020366 Performance: 308.620 ns/day 0.078 hours/ns 35.720 steps/s 2023-02-14 14:43:10,150 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 190 129.72 -16136 14218 -30353 -30353 0.010667 0.012496 -0.00083814 618.27 2023-02-14 14:43:12,177 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.020415 Performance: 309.622 ns/day 0.078 hours/ns 35.836 steps/s 2023-02-14 14:43:12,795 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 200 128.86 -16253 14123 -30377 -30377 0.011867 0.012572 -0.0014858 620.6 2023-02-14 14:43:14,960 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020304 Performance: 309.662 ns/day 0.078 hours/ns 35.841 steps/s 2023-02-14 14:43:15,551 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 210 132.29 -15673 14499 -30172 -30172 0.011772 0.013534 -0.0018858 669.18 2023-02-14 14:43:17,699 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020357 Performance: 309.921 ns/day 0.077 hours/ns 35.870 steps/s 2023-02-14 14:43:18,274 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 220 131.69 -15582 14433 -30015 -30015 0.011115 0.01602 -0.0033049 696.77 2023-02-14 14:43:20,305 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.020336 Performance: 310.802 ns/day 0.077 hours/ns 35.972 steps/s 2023-02-14 14:43:20,898 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 230 131.45 -15702 14407 -30109 -30109 0.011172 0.015734 -0.0049812 711.22 2023-02-14 14:43:22,944 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.020445 Performance: 311.459 ns/day 0.077 hours/ns 36.049 steps/s 2023-02-14 14:43:23,390 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 240 128.61 -16163 14096 -30259 -30259 0.011886 0.016877 -0.0048384 750.06 2023-02-14 14:43:25,591 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020558 Performance: 312.031 ns/day 0.077 hours/ns 36.115 steps/s 2023-02-14 14:43:26,207 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 250 130.1 -16026 14259 -30284 -30284 0.01282 0.017039 -0.0048193 788.99 2023-02-14 14:43:28,232 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020291 Performance: 312.585 ns/day 0.077 hours/ns 36.179 steps/s 2023-02-14 14:43:28,673 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 260 128.75 -16267 14111 -30378 -30378 0.013239 0.016706 -0.0055622 833.37 2023-02-14 14:43:30,853 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.020355 Performance: 313.187 ns/day 0.077 hours/ns 36.249 steps/s 2023-02-14 14:43:31,368 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 270 130.32 -15776 14284 -30060 -30060 0.014858 0.01822 -0.0059813 847.6 2023-02-14 14:43:33,562 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.021777 Performance: 313.390 ns/day 0.077 hours/ns 36.272 steps/s 2023-02-14 14:43:34,163 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 280 130.85 -15815 14342 -30157 -30157 0.01661 0.019687 -0.0070671 878.08 2023-02-14 14:43:36,193 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020436 Performance: 313.882 ns/day 0.076 hours/ns 36.329 steps/s 2023-02-14 14:43:36,645 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 290 129.48 -15990 14191 -30182 -30182 0.017411 0.019392 -0.0071242 911.51 2023-02-14 14:43:38,801 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.020572 Performance: 314.435 ns/day 0.076 hours/ns 36.393 steps/s 2023-02-14 14:43:39,109 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 300 131.02 -16066 14360 -30426 -30426 0.018525 0.020039 -0.0064004 901.96 2023-02-14 14:43:41,401 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020521 Performance: 314.981 ns/day 0.076 hours/ns 36.456 steps/s 2023-02-14 14:43:41,927 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 310 129.89 -15905 14236 -30141 -30141 0.019125 0.020268 -0.0068004 951.01 2023-02-14 14:43:44,040 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.020488 Performance: 315.353 ns/day 0.076 hours/ns 36.499 steps/s 2023-02-14 14:43:44,392 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 320 128.78 -16137 14115 -30251 -30251 0.019782 0.020601 -0.0058289 976.08 2023-02-14 14:43:46,686 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020439 Performance: 315.682 ns/day 0.076 hours/ns 36.537 steps/s 2023-02-14 14:43:47,114 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 330 130.3 -15966 14281 -30246 -30246 0.019125 0.021982 -0.0066289 981.41 2023-02-14 14:43:49,309 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.020413 Performance: 316.069 ns/day 0.076 hours/ns 36.582 steps/s 2023-02-14 14:43:49,939 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 340 129.31 -16141 14172 -30313 -30313 0.02122 0.022211 -0.0071623 1017.4 2023-02-14 14:43:51,968 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.020430 Performance: 316.315 ns/day 0.076 hours/ns 36.611 steps/s 2023-02-14 14:43:52,292 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 350 131.69 -15814 14434 -30247 -30247 0.021825 0.023297 -0.0091434 1063 2023-02-14 14:43:54,589 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020416 Performance: 316.670 ns/day 0.076 hours/ns 36.652 steps/s 2023-02-14 14:43:55,193 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 360 131.44 -15942 14406 -30348 -30348 0.022973 0.024439 -0.010991 1070.7 2023-02-14 14:43:57,237 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020394 Performance: 316.921 ns/day 0.076 hours/ns 36.681 steps/s 2023-02-14 14:43:57,925 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 370 129.8 -16062 14226 -30288 -30288 0.024268 0.024097 -0.01021 1112.9 2023-02-14 14:43:59,947 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.020353 Performance: 316.972 ns/day 0.076 hours/ns 36.687 steps/s 2023-02-14 14:44:00,489 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 380 131.18 -16115 14378 -30493 -30493 0.024192 0.02362 -0.0096196 1163.9 2023-02-14 14:44:02,515 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.020546 Performance: 317.443 ns/day 0.076 hours/ns 36.741 steps/s 2023-02-14 14:44:02,923 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 390 129.85 -16172 14232 -30403 -30403 0.025944 0.024916 -0.011182 1191.6 2023-02-14 14:44:05,273 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020347 Performance: 317.338 ns/day 0.076 hours/ns 36.729 steps/s 2023-02-14 14:44:05,768 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 400 129.56 -16039 14200 -30239 -30239 0.027097 0.025506 -0.010839 1244.4 2023-02-14 14:44:07,984 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.020473 Performance: 317.370 ns/day 0.076 hours/ns 36.733 steps/s 2023-02-14 14:44:08,452 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 410 129.7 -16224 14215 -30439 -30439 0.028202 0.025106 -0.010424 1299.4 2023-02-14 14:44:10,678 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020543 Performance: 317.449 ns/day 0.076 hours/ns 36.742 steps/s 2023-02-14 14:44:11,269 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 420 129.47 -16266 14190 -30455 -30455 0.028649 0.025735 -0.0094101 1330.7 2023-02-14 14:44:13,298 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020487 Performance: 317.725 ns/day 0.076 hours/ns 36.774 steps/s 2023-02-14 14:44:13,725 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 430 129.07 -16338 14146 -30485 -30485 0.029792 0.026078 -0.0083624 1357.9 2023-02-14 14:44:15,912 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020364 Performance: 318.004 ns/day 0.075 hours/ns 36.806 steps/s 2023-02-14 14:44:16,455 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 440 128.83 -16292 14120 -30413 -30413 0.02964 0.02663 -0.0080766 1370.9 2023-02-14 14:44:18,524 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020414 Performance: 318.278 ns/day 0.075 hours/ns 36.838 steps/s 2023-02-14 14:44:19,093 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 450 131.59 -15985 14423 -30408 -30408 0.030992 0.028011 -0.0067051 1400.7 2023-02-14 14:44:21,151 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020451 Performance: 318.502 ns/day 0.075 hours/ns 36.864 steps/s 2023-02-14 14:44:21,780 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 460 128.43 -16312 14076 -30388 -30388 0.032497 0.029716 -0.0071004 1446.7 2023-02-14 14:44:23,836 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020433 Performance: 318.571 ns/day 0.075 hours/ns 36.872 steps/s 2023-02-14 14:44:24,390 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 470 129.93 -16044 14241 -30285 -30285 0.033011 0.03124 -0.0085719 1454.7 2023-02-14 14:44:26,478 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.020465 Performance: 318.742 ns/day 0.075 hours/ns 36.891 steps/s 2023-02-14 14:44:27,082 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 480 128.89 -15904 14126 -30030 -30030 0.033983 0.032345 -0.0084386 1506 2023-02-14 14:44:29,122 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020512 Performance: 318.903 ns/day 0.075 hours/ns 36.910 steps/s 2023-02-14 14:44:29,639 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 490 129.87 -16028 14234 -30262 -30262 0.034169 0.032897 -0.0077338 1536.7 2023-02-14 14:44:31,736 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.020535 Performance: 319.126 ns/day 0.075 hours/ns 36.936 steps/s 2023-02-14 14:44:32,373 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 500 131.66 -15962 14430 -30392 -30392 0.03505 0.032992 -0.0078862 1555.9 2023-02-14 14:44:34,434 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020483 Performance: 319.148 ns/day 0.075 hours/ns 36.938 steps/s 2023-02-14 14:44:34,988 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 510 128.71 -16479 14106 -30585 -30585 0.036173 0.034116 -0.0073623 1569.7 2023-02-14 14:44:37,066 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020405 Performance: 319.320 ns/day 0.075 hours/ns 36.958 steps/s 2023-02-14 14:44:37,675 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 520 129.88 -16433 14235 -30668 -30668 0.037583 0.035373 -0.0068004 1588.2 2023-02-14 14:44:39,705 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020316 Performance: 319.467 ns/day 0.075 hours/ns 36.975 steps/s 2023-02-14 14:44:40,262 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 530 130.59 -16076 14313 -30388 -30388 0.039955 0.036326 -0.0079338 1630.7 2023-02-14 14:44:42,307 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020532 Performance: 319.693 ns/day 0.075 hours/ns 37.001 steps/s 2023-02-14 14:44:42,990 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 540 129.66 -16387 14211 -30598 -30598 0.040745 0.035907 -0.0073909 1648.1 2023-02-14 14:44:45,066 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020416 Performance: 319.571 ns/day 0.075 hours/ns 36.987 steps/s 2023-02-14 14:44:45,640 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 550 131.17 -15920 14376 -30296 -30296 0.041417 0.035735 -0.0084005 1714 2023-02-14 14:44:47,788 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020451 Performance: 319.532 ns/day 0.075 hours/ns 36.983 steps/s 2023-02-14 14:44:48,409 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 560 130.24 -16209 14275 -30484 -30484 0.04244 0.034754 -0.0087624 1738.5 2023-02-14 14:44:50,433 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.020286 Performance: 319.654 ns/day 0.075 hours/ns 36.997 steps/s 2023-02-14 14:44:50,822 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 570 130.01 -16357 14250 -30606 -30606 0.043888 0.034707 -0.0090862 1735.6 2023-02-14 14:44:53,107 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020273 Performance: 319.713 ns/day 0.075 hours/ns 37.004 steps/s 2023-02-14 14:44:53,715 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 580 131.06 -16287 14364 -30651 -30651 0.044993 0.035164 -0.010886 1785.7 2023-02-14 14:44:55,762 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.020283 Performance: 319.809 ns/day 0.075 hours/ns 37.015 steps/s 2023-02-14 14:44:56,438 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 590 130.27 -16272 14278 -30550 -30550 0.046365 0.03535 -0.010286 1809.1 2023-02-14 14:44:58,462 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.020419 Performance: 319.811 ns/day 0.075 hours/ns 37.015 steps/s 2023-02-14 14:44:58,826 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 600 129.06 -16234 14146 -30379 -30379 0.047688 0.036716 -0.011315 1858.7 2023-02-14 14:45:01,116 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020482 Performance: 319.903 ns/day 0.075 hours/ns 37.026 steps/s 2023-02-14 14:45:01,537 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 610 131.88 -15962 14454 -30416 -30416 0.048841 0.03825 -0.013182 1882.5 2023-02-14 14:45:03,800 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020480 Performance: 319.937 ns/day 0.075 hours/ns 37.030 steps/s 2023-02-14 14:45:04,363 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 620 131.04 -16306 14363 -30668 -30668 0.049003 0.038402 -0.013144 1906.2 2023-02-14 14:45:06,411 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020316 Performance: 320.105 ns/day 0.075 hours/ns 37.049 steps/s 2023-02-14 14:45:07,003 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 630 132.92 -16069 14568 -30637 -30637 0.049869 0.038745 -0.012644 1943.7 2023-02-14 14:45:09,070 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.020445 Performance: 320.180 ns/day 0.075 hours/ns 37.058 steps/s 2023-02-14 14:45:09,598 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 640 129.55 -16252 14199 -30451 -30451 0.050269 0.038459 -0.012725 1972.1 2023-02-14 14:45:11,679 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.020524 Performance: 320.343 ns/day 0.075 hours/ns 37.077 steps/s 2023-02-14 14:45:12,122 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 650 129.93 -16211 14241 -30451 -30451 0.050974 0.039878 -0.012572 1982.6 2023-02-14 14:45:14,360 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.020494 Performance: 320.371 ns/day 0.075 hours/ns 37.080 steps/s 2023-02-14 14:45:14,933 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 660 130.03 -16271 14251 -30522 -30522 0.052832 0.040307 -0.01322 2031.2 2023-02-14 14:45:16,981 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020305 Performance: 320.506 ns/day 0.075 hours/ns 37.096 steps/s 2023-02-14 14:45:17,536 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 670 131.03 -16150 14361 -30511 -30511 0.053903 0.039926 -0.012458 2027.7 2023-02-14 14:45:19,577 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.020333 Performance: 320.680 ns/day 0.075 hours/ns 37.116 steps/s 2023-02-14 14:45:20,190 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 680 130.26 -16275 14277 -30552 -30552 0.054384 0.040821 -0.012629 2089.8 2023-02-14 14:45:22,217 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.020483 Performance: 320.774 ns/day 0.075 hours/ns 37.127 steps/s 2023-02-14 14:45:22,667 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 690 129.19 -16461 14159 -30620 -30620 0.055927 0.04204 -0.01261 2100 2023-02-14 14:45:24,883 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020487 Performance: 320.821 ns/day 0.075 hours/ns 37.132 steps/s 2023-02-14 14:45:25,331 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 700 129.16 -16262 14156 -30418 -30418 0.057565 0.042326 -0.01202 2141.4 2023-02-14 14:45:27,548 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020464 Performance: 320.868 ns/day 0.075 hours/ns 37.138 steps/s 2023-02-14 14:45:28,137 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 710 129.58 -16073 14202 -30275 -30275 0.059765 0.042345 -0.012267 2171.7 2023-02-14 14:45:30,208 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020263 Performance: 320.922 ns/day 0.075 hours/ns 37.144 steps/s 2023-02-14 14:45:30,671 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 720 128.97 -16102 14135 -30237 -30237 0.06008 0.043545 -0.013067 2219.2 2023-02-14 14:45:32,852 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.020612 Performance: 321.001 ns/day 0.075 hours/ns 37.153 steps/s 2023-02-14 14:45:33,311 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 730 129.44 -16182 14187 -30369 -30369 0.061451 0.044612 -0.013182 2242.6 2023-02-14 14:45:35,556 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020405 Performance: 320.980 ns/day 0.075 hours/ns 37.151 steps/s 2023-02-14 14:45:36,175 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 740 130.22 -16414 14273 -30686 -30686 0.06248 0.044707 -0.014058 2266.3 2023-02-14 14:45:38,216 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020443 Performance: 321.031 ns/day 0.075 hours/ns 37.156 steps/s 2023-02-14 14:45:38,831 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 750 127.33 -16738 13955 -30693 -30693 0.064366 0.046336 -0.013867 2292.9 2023-02-14 14:45:40,852 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020552 Performance: 321.118 ns/day 0.075 hours/ns 37.166 steps/s 2023-02-14 14:45:41,487 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 760 130.56 -16305 14309 -30614 -30614 0.065432 0.046926 -0.012744 2319 2023-02-14 14:45:43,533 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.021816 Performance: 321.133 ns/day 0.075 hours/ns 37.168 steps/s 2023-02-14 14:45:44,168 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 770 130.65 -16021 14319 -30340 -30340 0.067099 0.047888 -0.013239 2332 2023-02-14 14:45:46,196 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.020490 Performance: 321.175 ns/day 0.075 hours/ns 37.173 steps/s 2023-02-14 14:45:46,884 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 780 130.03 -16017 14252 -30268 -30268 0.068251 0.049146 -0.01422 2395.8 2023-02-14 14:45:48,929 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020441 Performance: 321.111 ns/day 0.075 hours/ns 37.166 steps/s 2023-02-14 14:45:49,611 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 790 131.15 -15872 14374 -30246 -30246 0.06888 0.050765 -0.014591 2410.1 2023-02-14 14:45:51,651 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.020538 Performance: 321.064 ns/day 0.075 hours/ns 37.160 steps/s 2023-02-14 14:45:52,171 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 800 130.45 -16313 14298 -30611 -30611 0.072004 0.050141 -0.014877 2418.8 2023-02-14 14:45:54,402 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020330 Performance: 320.975 ns/day 0.075 hours/ns 37.150 steps/s 2023-02-14 14:45:55,155 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 810 131.43 -16242 14405 -30647 -30647 0.071852 0.051565 -0.015087 2458.4 2023-02-14 14:45:57,211 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.020274 Performance: 320.805 ns/day 0.075 hours/ns 37.130 steps/s 2023-02-14 14:45:57,987 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 820 131.64 -16423 14428 -30851 -30851 0.074004 0.052727 -0.016687 2497.6 2023-02-14 14:46:00,190 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020513 Performance: 320.396 ns/day 0.075 hours/ns 37.083 steps/s 2023-02-14 14:46:02,405 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 830 130.97 -16412 14355 -30767 -30767 0.07589 0.053927 -0.018068 2535.9 2023-02-14 14:46:04,719 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020369 Performance: 317.824 ns/day 0.076 hours/ns 36.785 steps/s 2023-02-14 14:46:05,569 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 840 132.2 -16188 14490 -30678 -30678 0.077528 0.053184 -0.018325 2575.1 2023-02-14 14:46:07,607 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.020363 Performance: 317.592 ns/day 0.076 hours/ns 36.758 steps/s 2023-02-14 14:46:07,959 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 850 129.89 -16275 14236 -30511 -30511 0.078252 0.052898 -0.016649 2597 2023-02-14 14:46:10,347 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020351 Performance: 317.565 ns/day 0.076 hours/ns 36.755 steps/s 2023-02-14 14:46:11,041 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 860 128.47 -16570 14080 -30650 -30650 0.079033 0.053641 -0.017715 2622.7 2023-02-14 14:46:13,071 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.020526 Performance: 317.560 ns/day 0.076 hours/ns 36.755 steps/s 2023-02-14 14:46:13,758 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 870 130.07 -16293 14256 -30549 -30549 0.079452 0.055127 -0.017525 2666.2 2023-02-14 14:46:15,933 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020511 Performance: 317.373 ns/day 0.076 hours/ns 36.733 steps/s 2023-02-14 14:46:16,357 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 880 129.81 -16490 14227 -30717 -30717 0.0801 0.055108 -0.016296 2692.6 2023-02-14 14:46:18,561 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.020609 Performance: 317.497 ns/day 0.076 hours/ns 36.747 steps/s 2023-02-14 14:46:18,989 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 890 131.79 -16274 14445 -30719 -30719 0.080785 0.055956 -0.016039 2720.9 2023-02-14 14:46:21,294 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.020422 Performance: 317.482 ns/day 0.076 hours/ns 36.746 steps/s 2023-02-14 14:46:22,328 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 900 128.64 -16268 14099 -30367 -30367 0.083576 0.056898 -0.015353 2739.4 2023-02-14 14:46:24,383 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020526 Performance: 317.012 ns/day 0.076 hours/ns 36.691 steps/s 2023-02-14 14:46:25,135 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 910 128.39 -16212 14072 -30284 -30284 0.083986 0.057718 -0.015582 2788.5 2023-02-14 14:46:27,415 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020404 Performance: 316.624 ns/day 0.076 hours/ns 36.646 steps/s 2023-02-14 14:46:28,258 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 920 130.36 -16106 14287 -30394 -30394 0.085205 0.057737 -0.016096 2818.3 2023-02-14 14:46:30,286 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020679 Performance: 316.447 ns/day 0.076 hours/ns 36.626 steps/s 2023-02-14 14:46:34,742 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 930 131.07 -16122 14366 -30488 -30488 0.084976 0.058137 -0.015318 2804.6 2023-02-14 14:46:36,776 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020419 Performance: 311.879 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 14:46:37,263 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 940 131.54 -16087 14417 -30504 -30504 0.086414 0.060099 -0.01501 2860.3 2023-02-14 14:46:39,424 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020393 Performance: 312.024 ns/day 0.077 hours/ns 36.114 steps/s 2023-02-14 14:46:39,867 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 950 131.76 -16020 14441 -30461 -30461 0.086862 0.060689 -0.01422 2870.8 2023-02-14 14:46:42,054 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020458 Performance: 312.187 ns/day 0.077 hours/ns 36.133 steps/s 2023-02-14 14:46:42,461 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 960 129.98 -16031 14246 -30278 -30278 0.087614 0.061184 -0.013448 2920.7 2023-02-14 14:46:44,669 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020539 Performance: 312.365 ns/day 0.077 hours/ns 36.153 steps/s 2023-02-14 14:46:45,246 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 970 129.74 -16243 14219 -30462 -30462 0.087605 0.061222 -0.013772 2948.3 2023-02-14 14:46:47,278 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020389 Performance: 312.545 ns/day 0.077 hours/ns 36.174 steps/s 2023-02-14 14:46:47,843 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 980 130.92 -15951 14349 -30300 -30300 0.087557 0.062556 -0.01322 2990 2023-02-14 14:46:49,916 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020441 Performance: 312.690 ns/day 0.077 hours/ns 36.191 steps/s 2023-02-14 14:46:50,242 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 990 130.8 -15925 14336 -30261 -30261 0.08831 0.063756 -0.013848 3020.4 2023-02-14 14:46:52,461 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.020410 Performance: 312.937 ns/day 0.077 hours/ns 36.220 steps/s 2023-02-14 14:46:53,036 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 1000 128.15 -16378 14046 -30424 -30424 0.088476 0.064099 -0.013277 3048 2023-02-14 14:46:55,124 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.020453 Performance: 313.047 ns/day 0.077 hours/ns 36.232 steps/s 2023-02-14 14:46:55,708 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10100 1010 131.98 -15882 14465 -30347 -30347 0.088853 0.065451 -0.012677 3055.2 2023-02-14 14:46:57,729 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020356 Performance: 313.219 ns/day 0.077 hours/ns 36.252 steps/s 2023-02-14 14:46:58,338 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10200 1020 131.5 -16073 14413 -30486 -30486 0.088938 0.065661 -0.012001 3064.5 2023-02-14 14:47:00,385 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.020502 Performance: 313.332 ns/day 0.077 hours/ns 36.265 steps/s 2023-02-14 14:47:00,955 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10300 1030 128.01 -16229 14030 -30259 -30259 0.091358 0.067318 -0.012115 3109.8 2023-02-14 14:47:03,086 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020452 Performance: 313.394 ns/day 0.077 hours/ns 36.272 steps/s 2023-02-14 14:47:03,685 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10400 1040 132.18 -16082 14487 -30569 -30569 0.0917 0.067223 -0.012124 3133.4 2023-02-14 14:47:05,731 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020510 Performance: 313.516 ns/day 0.077 hours/ns 36.287 steps/s 2023-02-14 14:47:06,081 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 1050 131.11 -16428 14369 -30797 -30797 0.092829 0.06808 -0.013791 3176.6 2023-02-14 14:47:08,389 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020347 Performance: 313.620 ns/day 0.077 hours/ns 36.299 steps/s 2023-02-14 14:47:09,098 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10600 1060 127.68 -16879 13993 -30873 -30873 0.094234 0.067661 -0.012705 3207 2023-02-14 14:47:11,126 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020483 Performance: 313.639 ns/day 0.077 hours/ns 36.301 steps/s 2023-02-14 14:47:11,833 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10700 1070 128.34 -16522 14066 -30587 -30587 0.095091 0.068271 -0.011467 3230 2023-02-14 14:47:13,882 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020399 Performance: 313.638 ns/day 0.077 hours/ns 36.301 steps/s 2023-02-14 14:47:14,414 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10800 1080 130.94 -16157 14351 -30508 -30508 0.096996 0.069375 -0.01112 3294.1 2023-02-14 14:47:16,678 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020256 Performance: 313.595 ns/day 0.077 hours/ns 36.296 steps/s 2023-02-14 14:47:17,154 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10900 1090 131.3 -16302 14390 -30692 -30692 0.097825 0.069985 -0.010867 3300.8 2023-02-14 14:47:19,356 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020437 Performance: 313.675 ns/day 0.077 hours/ns 36.305 steps/s 2023-02-14 14:47:23,377 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 1100 131.28 -16227 14389 -30616 -30616 0.099729 0.070709 -0.010172 3336.1 2023-02-14 14:47:25,420 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020536 Performance: 310.316 ns/day 0.077 hours/ns 35.916 steps/s 2023-02-14 14:47:26,113 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11100 1110 131.31 -16002 14391 -30393 -30393 0.10186 0.071471 -0.011315 3379.3 2023-02-14 14:47:28,175 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020393 Performance: 310.345 ns/day 0.077 hours/ns 35.920 steps/s 2023-02-14 14:47:28,762 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 1120 131.21 -16006 14381 -30387 -30387 0.10347 0.072118 -0.011477 3408.3 2023-02-14 14:47:30,816 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020420 Performance: 310.487 ns/day 0.077 hours/ns 35.936 steps/s 2023-02-14 14:47:31,377 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11300 1130 127.43 -16490 13967 -30457 -30457 0.10362 0.07309 -0.010877 3418.8 2023-02-14 14:47:33,417 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.021970 Performance: 310.665 ns/day 0.077 hours/ns 35.957 steps/s 2023-02-14 14:47:33,885 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11400 1140 129.98 -16280 14246 -30527 -30527 0.10481 0.073823 -0.010667 3448 2023-02-14 14:47:36,048 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.020214 Performance: 310.810 ns/day 0.077 hours/ns 35.973 steps/s 2023-02-14 14:47:36,628 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 1150 128.87 -16401 14125 -30525 -30525 0.10519 0.075128 -0.010134 3500.6 2023-02-14 14:47:38,661 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020482 Performance: 310.971 ns/day 0.077 hours/ns 35.992 steps/s 2023-02-14 14:47:39,273 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11600 1160 130.14 -16268 14264 -30531 -30531 0.10534 0.075376 -0.011048 3528.3 2023-02-14 14:47:41,310 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.020567 Performance: 311.095 ns/day 0.077 hours/ns 36.006 steps/s 2023-02-14 14:47:41,870 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11700 1170 128.55 -16480 14089 -30570 -30570 0.10681 0.075833 -0.011639 3589.9 2023-02-14 14:47:43,935 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020437 Performance: 311.240 ns/day 0.077 hours/ns 36.023 steps/s 2023-02-14 14:47:44,564 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11800 1180 131.48 -15982 14411 -30392 -30392 0.10743 0.07709 -0.011877 3601.8 2023-02-14 14:47:46,646 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.020468 Performance: 311.300 ns/day 0.077 hours/ns 36.030 steps/s 2023-02-14 14:47:47,440 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11900 1190 129.97 -16242 14245 -30487 -30487 0.10854 0.077871 -0.013334 3647.1 2023-02-14 14:47:49,467 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020442 Performance: 311.258 ns/day 0.077 hours/ns 36.025 steps/s 2023-02-14 14:47:50,057 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 1200 129.69 -16270 14214 -30484 -30484 0.10964 0.077933 -0.01461 3665.5 2023-02-14 14:47:52,096 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020386 Performance: 311.394 ns/day 0.077 hours/ns 36.041 steps/s 2023-02-14 14:47:52,657 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12100 1210 128.85 -16423 14122 -30545 -30545 0.11023 0.0777 -0.014115 3677.5 2023-02-14 14:47:54,759 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020422 Performance: 311.497 ns/day 0.077 hours/ns 36.053 steps/s 2023-02-14 14:47:55,114 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12200 1220 129.01 -16400 14139 -30539 -30539 0.11098 0.079271 -0.013067 3715.1 2023-02-14 14:47:57,386 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020544 Performance: 311.631 ns/day 0.077 hours/ns 36.068 steps/s 2023-02-14 14:47:57,922 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12300 1230 132.55 -15964 14528 -30492 -30492 0.11269 0.079509 -0.012305 3745.4 2023-02-14 14:48:00,091 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020506 Performance: 311.693 ns/day 0.077 hours/ns 36.076 steps/s 2023-02-14 14:48:00,508 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12400 1240 129.17 -16091 14157 -30248 -30248 0.11352 0.080138 -0.012105 3791.9 2023-02-14 14:48:02,765 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020313 Performance: 311.781 ns/day 0.077 hours/ns 36.086 steps/s 2023-02-14 14:48:03,493 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 1250 129.54 -16547 14197 -30745 -30745 0.11349 0.081871 -0.013153 3796.4 2023-02-14 14:48:05,532 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.020301 Performance: 311.784 ns/day 0.077 hours/ns 36.086 steps/s 2023-02-14 14:48:06,137 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12600 1260 129 -16723 14138 -30861 -30861 0.11345 0.083052 -0.013086 3849.7 2023-02-14 14:48:08,168 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020528 Performance: 311.904 ns/day 0.077 hours/ns 36.100 steps/s 2023-02-14 14:48:08,649 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12700 1270 130.5 -16499 14303 -30802 -30802 0.11473 0.083967 -0.013429 3855.3 2023-02-14 14:48:10,755 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020250 Performance: 312.065 ns/day 0.077 hours/ns 36.119 steps/s 2023-02-14 14:48:11,560 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12800 1280 130.53 -16461 14306 -30767 -30767 0.1146 0.0841 -0.014058 3901.8 2023-02-14 14:48:13,607 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.021428 Performance: 311.992 ns/day 0.077 hours/ns 36.110 steps/s 2023-02-14 14:48:14,186 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12900 1290 130.17 -16230 14267 -30497 -30497 0.11628 0.084043 -0.014744 3936.3 2023-02-14 14:48:16,214 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020536 Performance: 312.133 ns/day 0.077 hours/ns 36.127 steps/s 2023-02-14 14:48:16,845 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 1300 130.98 -16005 14356 -30361 -30361 0.11694 0.083643 -0.014429 3937.9 2023-02-14 14:48:18,982 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020298 Performance: 312.133 ns/day 0.077 hours/ns 36.127 steps/s 2023-02-14 14:48:19,371 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13100 1310 130.48 -16159 14301 -30460 -30460 0.11821 0.082862 -0.014487 3967.4 2023-02-14 14:48:21,653 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.020362 Performance: 312.216 ns/day 0.077 hours/ns 36.136 steps/s 2023-02-14 14:48:22,234 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13200 1320 130 -16154 14248 -30402 -30402 0.11824 0.084424 -0.014934 3999.1 2023-02-14 14:48:24,287 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.020500 Performance: 312.329 ns/day 0.077 hours/ns 36.149 steps/s 2023-02-14 14:48:25,016 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13300 1330 128.8 -16122 14117 -30239 -30239 0.11879 0.085224 -0.015991 4053.5 2023-02-14 14:48:27,071 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.020540 Performance: 312.314 ns/day 0.077 hours/ns 36.147 steps/s 2023-02-14 14:48:27,815 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 1340 132.38 -15858 14509 -30366 -30366 0.11928 0.08571 -0.015906 4057.4 2023-02-14 14:48:29,861 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.020396 Performance: 312.295 ns/day 0.077 hours/ns 36.145 steps/s 2023-02-14 14:48:30,455 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 1350 130.8 -16107 14336 -30443 -30443 0.12065 0.085529 -0.017572 4105.5 2023-02-14 14:48:32,514 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020456 Performance: 312.389 ns/day 0.077 hours/ns 36.156 steps/s 2023-02-14 14:48:33,005 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13600 1360 129.32 -16327 14173 -30500 -30500 0.12214 0.086767 -0.017434 4123.7 2023-02-14 14:48:35,710 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020578 Performance: 312.035 ns/day 0.077 hours/ns 36.115 steps/s 2023-02-14 14:48:36,352 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13700 1370 130.85 -16218 14342 -30559 -30559 0.12366 0.087681 -0.017068 4154 2023-02-14 14:48:38,532 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.020466 Performance: 311.991 ns/day 0.077 hours/ns 36.110 steps/s 2023-02-14 14:48:39,058 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13800 1380 129.13 -16562 14153 -30715 -30715 0.1242 0.0877 -0.018144 4180.6 2023-02-14 14:48:41,270 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020473 Performance: 312.016 ns/day 0.077 hours/ns 36.113 steps/s 2023-02-14 14:48:44,214 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13900 1390 132.63 -15997 14537 -30534 -30534 0.12403 0.087193 -0.018592 4222.9 2023-02-14 14:48:46,250 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020428 Performance: 310.248 ns/day 0.077 hours/ns 35.908 steps/s 2023-02-14 14:48:46,936 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 1400 130.54 -16163 14307 -30469 -30469 0.12325 0.088938 -0.019011 4240.2 2023-02-14 14:48:48,965 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.020387 Performance: 310.302 ns/day 0.077 hours/ns 35.915 steps/s 2023-02-14 14:48:50,638 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14100 1410 131.1 -16055 14369 -30424 -30424 0.12347 0.089929 -0.018258 4301.1 2023-02-14 14:48:52,891 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020469 Performance: 309.409 ns/day 0.078 hours/ns 35.811 steps/s 2023-02-14 14:48:54,439 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 1420 130.64 -16511 14318 -30829 -30829 0.12388 0.089967 -0.018125 4314.1 2023-02-14 14:48:56,489 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020540 Performance: 308.787 ns/day 0.078 hours/ns 35.739 steps/s 2023-02-14 14:48:57,328 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 1430 129.86 -16458 14233 -30691 -30691 0.12542 0.091119 -0.018896 4365.6 2023-02-14 14:48:59,604 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.020404 Performance: 308.543 ns/day 0.078 hours/ns 35.711 steps/s 2023-02-14 14:49:02,231 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14400 1440 129.98 -16271 14246 -30517 -30517 0.12622 0.091529 -0.018277 4399.6 2023-02-14 14:49:04,284 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020430 Performance: 307.121 ns/day 0.078 hours/ns 35.546 steps/s 2023-02-14 14:49:04,924 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 1450 130.43 -16138 14295 -30433 -30433 0.12692 0.0917 -0.018096 4415.1 2023-02-14 14:49:06,967 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.020502 Performance: 307.219 ns/day 0.078 hours/ns 35.558 steps/s 2023-02-14 14:49:07,574 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14600 1460 131.13 -16156 14372 -30528 -30528 0.12904 0.091719 -0.017425 4422.1 2023-02-14 14:49:09,696 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020474 Performance: 307.281 ns/day 0.078 hours/ns 35.565 steps/s 2023-02-14 14:49:10,232 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14700 1470 130.66 -16288 14320 -30608 -30608 0.12938 0.093129 -0.018442 4454.9 2023-02-14 14:49:12,379 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020431 Performance: 307.376 ns/day 0.078 hours/ns 35.576 steps/s 2023-02-14 14:49:12,757 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14800 1480 130.72 -16389 14327 -30716 -30716 0.12877 0.094977 -0.019773 4508.8 2023-02-14 14:49:15,080 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020407 Performance: 307.457 ns/day 0.078 hours/ns 35.585 steps/s 2023-02-14 14:49:15,519 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14900 1490 128.56 -16617 14090 -30706 -30706 0.12997 0.095243 -0.018806 4510.8 2023-02-14 14:49:17,695 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.020547 Performance: 307.599 ns/day 0.078 hours/ns 35.602 steps/s 2023-02-14 14:49:18,284 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 1500 129.16 -16527 14156 -30683 -30683 0.13064 0.096844 -0.019677 4538.2 2023-02-14 14:49:20,311 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020318 Performance: 307.739 ns/day 0.078 hours/ns 35.618 steps/s 2023-02-14 14:49:20,905 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15100 1510 131.46 -16066 14408 -30474 -30474 0.12995 0.098634 -0.020239 4581.5 2023-02-14 14:49:22,931 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.020454 Performance: 307.874 ns/day 0.078 hours/ns 35.634 steps/s 2023-02-14 14:49:23,467 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15200 1520 129.39 -16492 14181 -30673 -30673 0.13018 0.10077 -0.021344 4610.9 2023-02-14 14:49:25,600 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.020487 Performance: 307.973 ns/day 0.078 hours/ns 35.645 steps/s 2023-02-14 14:49:26,221 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15300 1530 131.19 -16236 14379 -30615 -30615 0.13144 0.10263 -0.021485 4621.9 2023-02-14 14:49:28,268 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020355 Performance: 308.071 ns/day 0.078 hours/ns 35.656 steps/s 2023-02-14 14:49:28,708 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15400 1540 131.75 -16313 14440 -30753 -30753 0.13266 0.10378 -0.02042 4641.6 2023-02-14 14:49:30,897 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020605 Performance: 308.196 ns/day 0.078 hours/ns 35.671 steps/s 2023-02-14 14:49:31,503 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 1550 130.51 -16094 14305 -30398 -30398 0.13323 0.10454 -0.021525 4671.9 2023-02-14 14:49:33,550 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.022186 Performance: 308.301 ns/day 0.078 hours/ns 35.683 steps/s 2023-02-14 14:49:34,237 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15600 1560 129.51 -16183 14195 -30378 -30378 0.13372 0.10523 -0.022487 4690.3 2023-02-14 14:49:36,270 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020496 Performance: 308.360 ns/day 0.078 hours/ns 35.690 steps/s 2023-02-14 14:49:36,881 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15700 1570 126.42 -16665 13855 -30520 -30520 0.13517 0.10532 -0.020344 4725.4 2023-02-14 14:49:38,978 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020441 Performance: 308.425 ns/day 0.078 hours/ns 35.697 steps/s 2023-02-14 14:49:39,731 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15800 1580 130 -16286 14248 -30534 -30534 0.13625 0.10609 -0.019439 4758.1 2023-02-14 14:49:41,829 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.020481 Performance: 308.391 ns/day 0.078 hours/ns 35.693 steps/s 2023-02-14 14:49:42,400 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15900 1590 131.85 -16194 14451 -30645 -30645 0.13667 0.10631 -0.019773 4795.3 2023-02-14 14:49:44,471 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.020475 Performance: 308.500 ns/day 0.078 hours/ns 35.706 steps/s 2023-02-14 14:49:45,166 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 1600 129.61 -16182 14205 -30387 -30387 0.13751 0.106 -0.019849 4819.2 2023-02-14 14:49:47,443 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020496 Performance: 308.383 ns/day 0.078 hours/ns 35.692 steps/s 2023-02-14 14:49:48,083 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16100 1610 128.83 -16351 14120 -30471 -30471 0.13898 0.10618 -0.019163 4861.5 2023-02-14 14:49:50,154 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020472 Performance: 308.445 ns/day 0.078 hours/ns 35.700 steps/s 2023-02-14 14:49:50,629 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16200 1620 129.82 -16347 14228 -30575 -30575 0.1393 0.10655 -0.017963 4922.5 2023-02-14 14:49:52,802 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.020325 Performance: 308.548 ns/day 0.078 hours/ns 35.712 steps/s 2023-02-14 14:49:53,378 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16300 1630 129.04 -16545 14143 -30687 -30687 0.13968 0.10734 -0.018039 4932.8 2023-02-14 14:49:55,512 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020389 Performance: 308.608 ns/day 0.078 hours/ns 35.719 steps/s 2023-02-14 14:49:56,184 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16400 1640 129.44 -16722 14187 -30909 -30909 0.14096 0.10642 -0.01822 4944.7 2023-02-14 14:49:58,214 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020389 Performance: 308.674 ns/day 0.078 hours/ns 35.726 steps/s 2023-02-14 14:49:58,861 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 1650 131 -16400 14358 -30758 -30758 0.14227 0.10862 -0.017506 4959.2 2023-02-14 14:50:00,887 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020363 Performance: 308.758 ns/day 0.078 hours/ns 35.736 steps/s 2023-02-14 14:50:01,458 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16600 1660 130.7 -16239 14325 -30564 -30564 0.14241 0.10953 -0.016572 4995.3 2023-02-14 14:50:03,541 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.021881 Performance: 308.853 ns/day 0.078 hours/ns 35.747 steps/s 2023-02-14 14:50:04,140 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16700 1670 130.15 -16294 14264 -30558 -30558 0.14321 0.11094 -0.01641 5039.7 2023-02-14 14:50:06,166 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.020407 Performance: 308.966 ns/day 0.078 hours/ns 35.760 steps/s 2023-02-14 14:50:06,741 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16800 1680 130.35 -16386 14287 -30673 -30673 0.14557 0.11123 -0.01621 5063.3 2023-02-14 14:50:08,804 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020552 Performance: 309.070 ns/day 0.078 hours/ns 35.772 steps/s 2023-02-14 14:50:09,410 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16900 1690 127.33 -16863 13956 -30819 -30819 0.14544 0.11376 -0.017411 5107.3 2023-02-14 14:50:11,441 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.020407 Performance: 309.173 ns/day 0.078 hours/ns 35.784 steps/s 2023-02-14 14:50:12,071 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 1700 128.62 -16620 14097 -30717 -30717 0.14658 0.11544 -0.017144 5149.1 2023-02-14 14:50:14,141 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.020388 Performance: 309.234 ns/day 0.078 hours/ns 35.791 steps/s 2023-02-14 14:50:14,526 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17100 1710 131.01 -16343 14359 -30702 -30702 0.14608 0.1171 -0.015277 5161.6 2023-02-14 14:50:16,794 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020336 Performance: 309.325 ns/day 0.078 hours/ns 35.802 steps/s 2023-02-14 14:50:17,419 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 1720 131.48 -16061 14411 -30471 -30471 0.14692 0.11761 -0.01581 5184.6 2023-02-14 14:50:19,487 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.020483 Performance: 309.389 ns/day 0.078 hours/ns 35.809 steps/s 2023-02-14 14:50:19,984 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 1730 130.29 -16269 14280 -30549 -30549 0.14888 0.11928 -0.015258 5206.8 2023-02-14 14:50:22,125 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.020477 Performance: 309.488 ns/day 0.078 hours/ns 35.820 steps/s 2023-02-14 14:50:22,714 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17400 1740 131.88 -15936 14454 -30390 -30390 0.14887 0.12096 -0.015106 5254.3 2023-02-14 14:50:24,812 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.020301 Performance: 309.554 ns/day 0.078 hours/ns 35.828 steps/s 2023-02-14 14:50:25,312 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 1750 130.67 -16334 14322 -30656 -30656 0.14888 0.12328 -0.015087 5266.7 2023-02-14 14:50:27,526 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020460 Performance: 309.603 ns/day 0.078 hours/ns 35.834 steps/s 2023-02-14 14:50:28,157 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17600 1760 128.48 -16467 14082 -30548 -30548 0.14877 0.12355 -0.014667 5315.5 2023-02-14 14:50:30,317 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020322 Performance: 309.603 ns/day 0.078 hours/ns 35.834 steps/s 2023-02-14 14:50:30,897 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17700 1770 128.79 -16518 14116 -30634 -30634 0.14818 0.12511 -0.014034 5359.2 2023-02-14 14:50:33,054 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020327 Performance: 309.636 ns/day 0.078 hours/ns 35.837 steps/s 2023-02-14 14:50:33,851 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17800 1780 131.29 -16279 14390 -30669 -30669 0.14877 0.12582 -0.013715 5366.5 2023-02-14 14:50:35,887 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.020458 Performance: 309.609 ns/day 0.078 hours/ns 35.834 steps/s 2023-02-14 14:50:36,506 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 1790 128.74 -16358 14110 -30469 -30469 0.14892 0.12679 -0.013125 5410.5 2023-02-14 14:50:38,558 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.020578 Performance: 309.683 ns/day 0.077 hours/ns 35.843 steps/s 2023-02-14 14:50:39,149 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 1800 127.9 -16347 14018 -30365 -30365 0.14978 0.12885 -0.013296 5429.7 2023-02-14 14:50:41,320 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.020514 Performance: 309.701 ns/day 0.077 hours/ns 35.845 steps/s 2023-02-14 14:50:42,055 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18100 1810 129.69 -16111 14214 -30325 -30325 0.14963 0.12907 -0.013058 5474.9 2023-02-14 14:50:44,109 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.020493 Performance: 309.701 ns/day 0.077 hours/ns 35.845 steps/s 2023-02-14 14:50:44,954 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18200 1820 128.7 -16170 14106 -30276 -30276 0.15132 0.12982 -0.013153 5491 2023-02-14 14:50:46,983 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020704 Performance: 309.650 ns/day 0.078 hours/ns 35.839 steps/s 2023-02-14 14:50:47,727 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18300 1830 131.29 -16192 14389 -30582 -30582 0.15205 0.12968 -0.012744 5524.2 2023-02-14 14:50:49,780 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.020419 Performance: 309.646 ns/day 0.078 hours/ns 35.839 steps/s 2023-02-14 14:50:50,477 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18400 1840 129.98 -16297 14246 -30543 -30543 0.15287 0.13092 -0.013486 5551.8 2023-02-14 14:50:52,518 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020549 Performance: 309.677 ns/day 0.078 hours/ns 35.842 steps/s 2023-02-14 14:50:53,136 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 1850 130.89 -15969 14346 -30315 -30315 0.15327 0.13166 -0.013534 5581.9 2023-02-14 14:50:55,429 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.020453 Performance: 309.605 ns/day 0.078 hours/ns 35.834 steps/s 2023-02-14 14:50:56,144 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18600 1860 130.07 -15941 14256 -30197 -30197 0.15389 0.13208 -0.014877 5624.8 2023-02-14 14:50:58,288 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.020579 Performance: 309.564 ns/day 0.078 hours/ns 35.829 steps/s 2023-02-14 14:50:59,038 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18700 1870 128.99 -16077 14137 -30214 -30214 0.15363 0.13266 -0.014439 5640.7 2023-02-14 14:51:01,067 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.020458 Performance: 309.572 ns/day 0.078 hours/ns 35.830 steps/s 2023-02-14 14:51:01,747 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18800 1880 131.09 -16199 14368 -30566 -30566 0.15508 0.13479 -0.013258 5706.2 2023-02-14 14:51:03,934 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.020350 Performance: 309.527 ns/day 0.078 hours/ns 35.825 steps/s 2023-02-14 14:51:04,753 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18900 1890 129.32 -16446 14174 -30620 -30620 0.15628 0.13542 -0.014858 5709.3 2023-02-14 14:51:06,794 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.020429 Performance: 309.487 ns/day 0.078 hours/ns 35.820 steps/s 2023-02-14 14:51:07,566 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 1900 130.11 -16271 14260 -30531 -30531 0.15704 0.13671 -0.014172 5725 2023-02-14 14:51:09,653 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.020341 Performance: 309.448 ns/day 0.078 hours/ns 35.816 steps/s 2023-02-14 14:51:10,334 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19100 1910 127.54 -16483 13978 -30461 -30461 0.15841 0.13715 -0.015444 5767.6 2023-02-14 14:51:12,484 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.020571 Performance: 309.425 ns/day 0.078 hours/ns 35.813 steps/s 2023-02-14 14:51:13,219 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19200 1920 129.9 -16269 14238 -30507 -30507 0.15938 0.1382 -0.013944 5787.1 2023-02-14 14:51:15,292 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.020543 Performance: 309.416 ns/day 0.078 hours/ns 35.812 steps/s 2023-02-14 14:51:15,867 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19300 1930 130.23 -16173 14273 -30446 -30446 0.16125 0.13955 -0.01341 5816.2 2023-02-14 14:51:18,022 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020488 Performance: 309.452 ns/day 0.078 hours/ns 35.816 steps/s 2023-02-14 14:51:18,689 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19400 1940 129.37 -16066 14179 -30245 -30245 0.16289 0.13943 -0.012801 5851.9 2023-02-14 14:51:20,776 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.020693 Performance: 309.473 ns/day 0.078 hours/ns 35.819 steps/s 2023-02-14 14:51:21,559 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 1950 133.55 -15952 14637 -30589 -30589 0.16279 0.13801 -0.013467 5859 2023-02-14 14:51:23,915 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.020420 Performance: 309.277 ns/day 0.078 hours/ns 35.796 steps/s 2023-02-14 14:51:25,046 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19600 1960 129.33 -16202 14175 -30377 -30377 0.16349 0.13877 -0.012915 5890.1 2023-02-14 14:51:27,071 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.020228 Performance: 309.074 ns/day 0.078 hours/ns 35.772 steps/s 2023-02-14 14:51:27,493 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19700 1970 131.98 -16207 14465 -30672 -30672 0.16345 0.13885 -0.013753 5939.4 2023-02-14 14:51:29,779 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.020363 Performance: 309.123 ns/day 0.078 hours/ns 35.778 steps/s 2023-02-14 14:51:30,443 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19800 1980 130.93 -16464 14350 -30814 -30814 0.16586 0.13925 -0.01381 5923.5 2023-02-14 14:51:32,465 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.020269 Performance: 309.183 ns/day 0.078 hours/ns 35.785 steps/s 2023-02-14 14:51:32,892 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19900 1990 129.75 -16254 14221 -30475 -30475 0.16687 0.14087 -0.014325 5985.2 2023-02-14 14:51:35,370 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.020535 Performance: 309.122 ns/day 0.078 hours/ns 35.778 steps/s 2023-02-14 14:51:36,329 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 2000 128.53 -16458 14087 -30545 -30545 0.16835 0.14071 -0.013753 6013.9 2023-02-14 14:51:38,412 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.020452 Performance: 308.986 ns/day 0.078 hours/ns 35.762 steps/s 2023-02-14 14:51:39,043 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20100 2010 129.14 -16279 14153 -30433 -30433 0.1698 0.1418 -0.013563 6035.1 2023-02-14 14:51:41,131 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.020407 Performance: 309.028 ns/day 0.078 hours/ns 35.767 steps/s 2023-02-14 14:51:41,804 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20200 2020 129.91 -16258 14238 -30496 -30496 0.1699 0.14524 -0.01242 6064.7 2023-02-14 14:51:43,856 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.020485 Performance: 309.067 ns/day 0.078 hours/ns 35.772 steps/s 2023-02-14 14:51:44,487 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20300 2030 131.16 -16164 14376 -30540 -30540 0.17018 0.14664 -0.01341 6093 2023-02-14 14:51:46,515 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.020566 Performance: 309.141 ns/day 0.078 hours/ns 35.780 steps/s 2023-02-14 14:51:46,894 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20400 2040 130.21 -16217 14272 -30489 -30489 0.16982 0.1457 -0.013253 6124.5 2023-02-14 14:51:49,212 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.020466 Performance: 309.194 ns/day 0.078 hours/ns 35.786 steps/s 2023-02-14 14:51:49,941 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 2050 129.48 -16433 14191 -30624 -30624 0.17109 0.14709 -0.012858 6172.1 2023-02-14 14:51:51,966 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.020488 Performance: 309.215 ns/day 0.078 hours/ns 35.789 steps/s 2023-02-14 14:51:52,351 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20600 2060 132.13 -16024 14482 -30506 -30506 0.17231 0.14818 -0.014972 6186.6 2023-02-14 14:51:54,660 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.020388 Performance: 309.269 ns/day 0.078 hours/ns 35.795 steps/s 2023-02-14 14:51:55,305 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20700 2070 130.19 -15973 14269 -30243 -30243 0.1721 0.14816 -0.013465 6220 2023-02-14 14:51:57,336 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.020428 Performance: 309.332 ns/day 0.078 hours/ns 35.802 steps/s 2023-02-14 14:51:58,008 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20800 2080 131.55 -15965 14418 -30384 -30384 0.17207 0.14803 -0.013848 6259.6 2023-02-14 14:52:00,043 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.020364 Performance: 309.377 ns/day 0.078 hours/ns 35.808 steps/s 2023-02-14 14:52:00,435 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 2090 129.12 -16388 14151 -30539 -30539 0.17281 0.14846 -0.013886 6294.5 2023-02-14 14:52:02,716 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.020536 Performance: 309.441 ns/day 0.078 hours/ns 35.815 steps/s 2023-02-14 14:52:03,341 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 2100 130.91 -16274 14348 -30622 -30622 0.17496 0.1494 -0.013296 6326 2023-02-14 14:52:05,588 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.020154 Performance: 309.399 ns/day 0.078 hours/ns 35.810 steps/s 2023-02-14 14:52:06,155 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21100 2110 130.01 -16216 14249 -30466 -30466 0.1759 0.14961 -0.012115 6373.1 2023-02-14 14:52:08,336 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.020495 Performance: 309.422 ns/day 0.078 hours/ns 35.813 steps/s 2023-02-14 14:52:09,189 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21200 2120 129.18 -16415 14158 -30573 -30573 0.17673 0.15143 -0.011944 6384 2023-02-14 14:52:11,259 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.020347 Performance: 309.354 ns/day 0.078 hours/ns 35.805 steps/s 2023-02-14 14:52:11,817 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21300 2130 130.1 -16110 14260 -30369 -30369 0.17715 0.15195 -0.012382 6428.8 2023-02-14 14:52:14,191 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.020401 Performance: 309.282 ns/day 0.078 hours/ns 35.797 steps/s 2023-02-14 14:52:16,147 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21400 2140 131.3 -16135 14390 -30525 -30525 0.17733 0.15328 -0.012344 6473 2023-02-14 14:52:18,538 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.022202 Performance: 308.484 ns/day 0.078 hours/ns 35.704 steps/s 2023-02-14 14:52:20,043 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 2150 128.34 -16413 14066 -30480 -30480 0.17906 0.15412 -0.012458 6481 2023-02-14 14:52:22,301 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.022482 Performance: 307.994 ns/day 0.078 hours/ns 35.647 steps/s 2023-02-14 14:52:22,705 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21600 2160 130.01 -16189 14249 -30437 -30437 0.17963 0.1558 -0.013182 6534.3 2023-02-14 14:52:25,452 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.022395 Performance: 307.820 ns/day 0.078 hours/ns 35.627 steps/s 2023-02-14 14:52:25,873 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21700 2170 131.23 -15952 14383 -30335 -30335 0.18003 0.15744 -0.014287 6568.9 2023-02-14 14:52:28,092 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.022414 Performance: 307.903 ns/day 0.078 hours/ns 35.637 steps/s 2023-02-14 14:52:28,502 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21800 2180 129.18 -16540 14158 -30698 -30698 0.17997 0.15717 -0.015544 6565.1 2023-02-14 14:52:30,973 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.022265 Performance: 307.866 ns/day 0.078 hours/ns 35.633 steps/s 2023-02-14 14:52:31,603 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21900 2190 130.18 -16394 14268 -30662 -30662 0.18067 0.1582 -0.014229 6598.3 2023-02-14 14:52:33,965 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.022402 Performance: 307.774 ns/day 0.078 hours/ns 35.622 steps/s 2023-02-14 14:52:34,390 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 2200 129.5 -16275 14193 -30467 -30467 0.1831 0.15925 -0.013867 6630.7 2023-02-14 14:52:36,869 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.022453 Performance: 307.725 ns/day 0.078 hours/ns 35.616 steps/s 2023-02-14 14:52:37,431 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22100 2210 130.1 -16162 14259 -30421 -30421 0.18249 0.16014 -0.01341 6644.9 2023-02-14 14:52:39,738 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.022310 Performance: 307.695 ns/day 0.078 hours/ns 35.613 steps/s 2023-02-14 14:52:40,109 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22200 2220 129.64 -16316 14209 -30525 -30525 0.18246 0.16214 -0.014058 6673.1 2023-02-14 14:52:42,568 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.022385 Performance: 307.684 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 14:52:43,115 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22300 2230 129.54 -16577 14198 -30774 -30774 0.18449 0.16287 -0.014363 6665.2 2023-02-14 14:52:45,438 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.022466 Performance: 307.654 ns/day 0.078 hours/ns 35.608 steps/s 2023-02-14 14:52:46,063 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22400 2240 131.55 -16374 14418 -30793 -30793 0.18595 0.16431 -0.016115 6707 2023-02-14 14:52:48,216 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.021327 Performance: 307.669 ns/day 0.078 hours/ns 35.610 steps/s 2023-02-14 14:52:48,938 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 2250 129.56 -16561 14200 -30761 -30761 0.18768 0.16668 -0.015306 6733.3 2023-02-14 14:52:50,964 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020549 Performance: 307.698 ns/day 0.078 hours/ns 35.613 steps/s 2023-02-14 14:52:51,388 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22600 2260 131.2 -16058 14380 -30437 -30437 0.18824 0.16811 -0.017411 6755.5 2023-02-14 14:52:53,728 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.020525 Performance: 307.719 ns/day 0.078 hours/ns 35.616 steps/s 2023-02-14 14:52:54,405 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22700 2270 130 -16046 14248 -30294 -30294 0.18946 0.16943 -0.019163 6816 2023-02-14 14:52:56,433 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.020466 Performance: 307.768 ns/day 0.078 hours/ns 35.621 steps/s 2023-02-14 14:52:56,822 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22800 2280 129.39 -16091 14181 -30272 -30272 0.18972 0.17037 -0.01922 6840.1 2023-02-14 14:52:59,182 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.020365 Performance: 307.796 ns/day 0.078 hours/ns 35.625 steps/s 2023-02-14 14:52:59,779 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22900 2290 129.64 -16438 14209 -30647 -30647 0.19068 0.17241 -0.019239 6857.2 2023-02-14 14:53:01,980 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020413 Performance: 307.801 ns/day 0.078 hours/ns 35.625 steps/s 2023-02-14 14:53:02,585 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 2300 130.85 -16137 14341 -30478 -30478 0.1902 0.17433 -0.01863 6894.4 2023-02-14 14:53:04,718 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.020480 Performance: 307.833 ns/day 0.078 hours/ns 35.629 steps/s 2023-02-14 14:53:05,112 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23100 2310 128.5 -16465 14084 -30549 -30549 0.19253 0.17536 -0.019468 6923.4 2023-02-14 14:53:07,399 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020573 Performance: 307.893 ns/day 0.078 hours/ns 35.636 steps/s 2023-02-14 14:53:08,096 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23200 2320 130.59 -16288 14313 -30601 -30601 0.19462 0.17567 -0.019153 6964.8 2023-02-14 14:53:10,211 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020522 Performance: 307.890 ns/day 0.078 hours/ns 35.635 steps/s 2023-02-14 14:53:10,868 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23300 2330 131.71 -16323 14436 -30758 -30758 0.19574 0.17571 -0.018572 6976.2 2023-02-14 14:53:12,900 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020544 Performance: 307.945 ns/day 0.078 hours/ns 35.642 steps/s 2023-02-14 14:53:13,600 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23400 2340 131.02 -16418 14360 -30778 -30778 0.19562 0.17635 -0.019201 7002.3 2023-02-14 14:53:15,628 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020653 Performance: 307.982 ns/day 0.078 hours/ns 35.646 steps/s 2023-02-14 14:53:16,234 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 2350 129.33 -16274 14174 -30448 -30448 0.1959 0.17734 -0.01822 7039 2023-02-14 14:53:18,291 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.020482 Performance: 308.048 ns/day 0.078 hours/ns 35.654 steps/s 2023-02-14 14:53:18,902 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23600 2360 130.59 -16119 14313 -30432 -30432 0.19694 0.17719 -0.017791 7082.9 2023-02-14 14:53:20,982 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020492 Performance: 308.100 ns/day 0.078 hours/ns 35.660 steps/s 2023-02-14 14:53:21,685 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23700 2370 130.84 -16373 14340 -30713 -30713 0.19753 0.17786 -0.018153 7093.5 2023-02-14 14:53:23,741 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.020554 Performance: 308.121 ns/day 0.078 hours/ns 35.662 steps/s 2023-02-14 14:53:24,396 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23800 2380 130.47 -16309 14300 -30608 -30608 0.19881 0.17866 -0.017715 7137 2023-02-14 14:53:26,588 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020426 Performance: 308.102 ns/day 0.078 hours/ns 35.660 steps/s 2023-02-14 14:53:27,219 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23900 2390 129.55 -16313 14199 -30512 -30512 0.1994 0.1803 -0.018763 7178.6 2023-02-14 14:53:29,348 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020405 Performance: 308.122 ns/day 0.078 hours/ns 35.662 steps/s 2023-02-14 14:53:29,946 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 2400 130.71 -16249 14326 -30574 -30574 0.20062 0.18136 -0.018934 7219.5 2023-02-14 14:53:32,070 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020590 Performance: 308.159 ns/day 0.078 hours/ns 35.667 steps/s 2023-02-14 14:53:32,575 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24100 2410 128.45 -16769 14079 -30848 -30848 0.20152 0.18184 -0.018401 7235.5 2023-02-14 14:53:34,885 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020467 Performance: 308.154 ns/day 0.078 hours/ns 35.666 steps/s 2023-02-14 14:53:35,513 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 2420 129.7 -16795 14215 -31011 -31011 0.20146 0.18188 -0.019011 7275.9 2023-02-14 14:53:37,710 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.020482 Performance: 308.145 ns/day 0.078 hours/ns 35.665 steps/s 2023-02-14 14:53:38,349 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24300 2430 130.67 -16313 14321 -30635 -30635 0.20325 0.18194 -0.019868 7304.1 2023-02-14 14:53:40,380 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020327 Performance: 308.205 ns/day 0.078 hours/ns 35.672 steps/s 2023-02-14 14:53:41,111 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24400 2440 130.51 -16174 14304 -30478 -30478 0.20413 0.18321 -0.019925 7349.4 2023-02-14 14:53:43,164 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020585 Performance: 308.214 ns/day 0.078 hours/ns 35.673 steps/s 2023-02-14 14:53:43,999 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 2450 130.23 -16389 14274 -30663 -30663 0.20325 0.1841 -0.019811 7374.3 2023-02-14 14:53:46,046 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020497 Performance: 308.178 ns/day 0.078 hours/ns 35.669 steps/s 2023-02-14 14:53:46,758 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24600 2460 131.76 -15910 14441 -30351 -30351 0.20411 0.18557 -0.020115 7425.5 2023-02-14 14:53:48,820 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.020641 Performance: 308.192 ns/day 0.078 hours/ns 35.670 steps/s 2023-02-14 14:53:49,406 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24700 2470 132.49 -15819 14521 -30339 -30339 0.20594 0.18599 -0.020801 7459.1 2023-02-14 14:53:51,544 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020397 Performance: 308.227 ns/day 0.078 hours/ns 35.674 steps/s 2023-02-14 14:53:52,046 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24800 2480 131.69 -16047 14434 -30481 -30481 0.20618 0.18679 -0.020763 7454 2023-02-14 14:53:54,410 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020493 Performance: 308.199 ns/day 0.078 hours/ns 35.671 steps/s 2023-02-14 14:53:55,138 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24900 2490 129.49 -16340 14193 -30532 -30532 0.20632 0.18772 -0.021968 7489.5 2023-02-14 14:53:57,196 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.020361 Performance: 308.207 ns/day 0.078 hours/ns 35.672 steps/s 2023-02-14 14:53:57,648 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 2500 131.58 -16162 14421 -30583 -30583 0.20648 0.18801 -0.021954 7535 2023-02-14 14:53:59,842 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020495 Performance: 308.276 ns/day 0.078 hours/ns 35.680 steps/s 2023-02-14 14:54:00,770 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25100 2510 132.39 -16323 14511 -30833 -30833 0.20824 0.18854 -0.023525 7566.1 2023-02-14 14:54:02,811 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.020447 Performance: 308.203 ns/day 0.078 hours/ns 35.672 steps/s 2023-02-14 14:54:03,317 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25200 2520 129.81 -16573 14227 -30800 -30800 0.20923 0.19037 -0.024649 7602.6 2023-02-14 14:54:05,499 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020454 Performance: 308.253 ns/day 0.078 hours/ns 35.677 steps/s 2023-02-14 14:54:06,019 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25300 2530 131.46 -16288 14408 -30696 -30696 0.21192 0.1911 -0.024382 7607.2 2023-02-14 14:54:08,192 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020401 Performance: 308.301 ns/day 0.078 hours/ns 35.683 steps/s 2023-02-14 14:54:08,784 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25400 2540 129.49 -16335 14193 -30527 -30527 0.21361 0.19185 -0.02462 7672 2023-02-14 14:54:10,924 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.020416 Performance: 308.331 ns/day 0.078 hours/ns 35.686 steps/s 2023-02-14 14:54:11,420 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 2550 131.38 -16120 14400 -30520 -30520 0.21449 0.19365 -0.024687 7701.6 2023-02-14 14:54:13,609 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.020640 Performance: 308.381 ns/day 0.078 hours/ns 35.692 steps/s 2023-02-14 14:54:13,985 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25600 2560 129.66 -16257 14211 -30468 -30468 0.21594 0.19506 -0.025373 7732.9 2023-02-14 14:54:16,319 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.020339 Performance: 308.421 ns/day 0.078 hours/ns 35.697 steps/s 2023-02-14 14:54:16,850 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25700 2570 130.32 -16352 14283 -30635 -30635 0.21586 0.19564 -0.025697 7762.2 2023-02-14 14:54:18,996 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020477 Performance: 308.474 ns/day 0.078 hours/ns 35.703 steps/s 2023-02-14 14:54:19,620 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 2580 129.68 -15974 14213 -30186 -30186 0.21721 0.19679 -0.025201 7790.8 2023-02-14 14:54:21,687 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.020495 Performance: 308.521 ns/day 0.078 hours/ns 35.708 steps/s 2023-02-14 14:54:22,365 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25900 2590 130.55 -16033 14308 -30341 -30341 0.2188 0.19775 -0.026211 7806.1 2023-02-14 14:54:25,714 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020609 Performance: 308.002 ns/day 0.078 hours/ns 35.648 steps/s 2023-02-14 14:54:26,403 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 2600 131.09 -16009 14368 -30377 -30377 0.21956 0.19799 -0.026802 7816.1 2023-02-14 14:54:28,437 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020657 Performance: 308.036 ns/day 0.078 hours/ns 35.652 steps/s 2023-02-14 14:54:28,971 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26100 2610 129.86 -16171 14233 -30404 -30404 0.221 0.1999 -0.026173 7855.1 2023-02-14 14:54:31,110 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.020595 Performance: 308.092 ns/day 0.078 hours/ns 35.659 steps/s 2023-02-14 14:54:31,763 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26200 2620 128.01 -16236 14030 -30266 -30266 0.22184 0.201 -0.026135 7904.4 2023-02-14 14:54:33,822 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020438 Performance: 308.130 ns/day 0.078 hours/ns 35.663 steps/s 2023-02-14 14:54:34,499 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26300 2630 128.66 -16157 14101 -30258 -30258 0.22319 0.20197 -0.027373 7917.6 2023-02-14 14:54:36,612 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020574 Performance: 308.136 ns/day 0.078 hours/ns 35.664 steps/s 2023-02-14 14:54:37,147 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26400 2640 127.55 -16354 13979 -30333 -30333 0.22294 0.20218 -0.026668 7956.8 2023-02-14 14:54:39,289 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.020463 Performance: 308.189 ns/day 0.078 hours/ns 35.670 steps/s 2023-02-14 14:54:39,761 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 2650 127.47 -16533 13971 -30505 -30505 0.22436 0.20344 -0.027354 7987.7 2023-02-14 14:54:41,955 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.020386 Performance: 308.245 ns/day 0.078 hours/ns 35.677 steps/s 2023-02-14 14:54:42,459 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26600 2660 131.31 -16225 14392 -30617 -30617 0.22537 0.20361 -0.027487 8016.7 2023-02-14 14:54:44,802 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020414 Performance: 308.227 ns/day 0.078 hours/ns 35.674 steps/s 2023-02-14 14:54:45,321 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 2670 129.78 -16218 14225 -30442 -30442 0.22643 0.20461 -0.027706 8069 2023-02-14 14:54:47,528 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.020529 Performance: 308.259 ns/day 0.078 hours/ns 35.678 steps/s 2023-02-14 14:54:48,000 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 2680 130.78 -16360 14334 -30695 -30695 0.22807 0.20464 -0.026725 8089.9 2023-02-14 14:54:50,308 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.020444 Performance: 308.268 ns/day 0.078 hours/ns 35.679 steps/s 2023-02-14 14:54:50,933 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26900 2690 131.08 -16249 14367 -30616 -30616 0.23034 0.20531 -0.02537 8122.1 2023-02-14 14:54:52,963 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.020388 Performance: 308.329 ns/day 0.078 hours/ns 35.686 steps/s 2023-02-14 14:54:53,751 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 2700 132.22 -16184 14492 -30676 -30676 0.23055 0.20561 -0.02663 8158.8 2023-02-14 14:54:55,832 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.020485 Performance: 308.301 ns/day 0.078 hours/ns 35.683 steps/s 2023-02-14 14:54:56,385 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27100 2710 128.46 -16639 14079 -30718 -30718 0.23186 0.2066 -0.025654 8191.3 2023-02-14 14:54:58,776 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020556 Performance: 308.244 ns/day 0.078 hours/ns 35.676 steps/s 2023-02-14 14:54:59,718 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27200 2720 130.6 -16092 14314 -30405 -30405 0.23192 0.20801 -0.025906 8225.5 2023-02-14 14:55:01,762 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020394 Performance: 308.171 ns/day 0.078 hours/ns 35.668 steps/s 2023-02-14 14:55:02,791 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27300 2730 130.6 -15942 14314 -30255 -30255 0.23321 0.21053 -0.025159 8276.2 2023-02-14 14:55:04,851 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020399 Performance: 308.056 ns/day 0.078 hours/ns 35.655 steps/s 2023-02-14 14:55:05,387 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27400 2740 129.83 -16236 14230 -30466 -30466 0.23415 0.21098 -0.025563 8302.4 2023-02-14 14:55:07,588 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.020468 Performance: 308.083 ns/day 0.078 hours/ns 35.658 steps/s 2023-02-14 14:55:08,342 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 2750 128.99 -16453 14138 -30591 -30591 0.23641 0.21155 -0.027163 8312.8 2023-02-14 14:55:10,373 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.020478 Performance: 308.091 ns/day 0.078 hours/ns 35.659 steps/s 2023-02-14 14:55:10,937 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27600 2760 129.14 -16545 14154 -30698 -30698 0.23786 0.21169 -0.02683 8335.3 2023-02-14 14:55:13,128 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.020382 Performance: 308.110 ns/day 0.078 hours/ns 35.661 steps/s 2023-02-14 14:55:14,039 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27700 2770 128.63 -16730 14098 -30828 -30828 0.23853 0.21067 -0.027449 8376.2 2023-02-14 14:55:16,287 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020550 Performance: 307.970 ns/day 0.078 hours/ns 35.645 steps/s 2023-02-14 14:55:16,806 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27800 2780 128.77 -16615 14113 -30728 -30728 0.24017 0.21216 -0.025944 8410.5 2023-02-14 14:55:18,843 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020328 Performance: 308.068 ns/day 0.078 hours/ns 35.656 steps/s 2023-02-14 14:55:19,472 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27900 2790 129.42 -16373 14185 -30558 -30558 0.24171 0.21315 -0.025906 8436.2 2023-02-14 14:55:21,536 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.020546 Performance: 308.112 ns/day 0.078 hours/ns 35.661 steps/s 2023-02-14 14:55:22,079 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 2800 129.83 -16405 14229 -30635 -30635 0.24295 0.21314 -0.026616 8469.8 2023-02-14 14:55:24,297 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.020529 Performance: 308.129 ns/day 0.078 hours/ns 35.663 steps/s 2023-02-14 14:55:26,067 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28100 2810 129.78 -16556 14224 -30779 -30779 0.24359 0.21404 -0.027373 8490.6 2023-02-14 14:55:28,293 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020471 Performance: 307.666 ns/day 0.078 hours/ns 35.609 steps/s 2023-02-14 14:55:29,019 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28200 2820 127.55 -16740 13980 -30720 -30720 0.24493 0.21472 -0.027306 8527.1 2023-02-14 14:55:31,054 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020588 Performance: 307.683 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 14:55:31,857 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28300 2830 130.94 -16299 14351 -30650 -30650 0.24695 0.21492 -0.027659 8597.3 2023-02-14 14:55:33,973 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.020452 Performance: 307.641 ns/day 0.078 hours/ns 35.607 steps/s 2023-02-14 14:55:34,749 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28400 2840 131.67 -16094 14431 -30524 -30524 0.24672 0.21662 -0.026935 8597.3 2023-02-14 14:55:36,780 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020282 Performance: 307.641 ns/day 0.078 hours/ns 35.607 steps/s 2023-02-14 14:55:37,516 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 2850 128.89 -16205 14127 -30331 -30331 0.24811 0.21639 -0.02663 8625.8 2023-02-14 14:55:39,547 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.020476 Performance: 307.657 ns/day 0.078 hours/ns 35.608 steps/s 2023-02-14 14:55:40,193 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28600 2860 129.67 -16105 14212 -30317 -30317 0.24874 0.2175 -0.027011 8651.6 2023-02-14 14:55:42,234 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020529 Performance: 307.704 ns/day 0.078 hours/ns 35.614 steps/s 2023-02-14 14:55:42,892 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28700 2870 131.26 -16097 14387 -30483 -30483 0.24961 0.21864 -0.028097 8675.5 2023-02-14 14:55:44,964 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.020491 Performance: 307.733 ns/day 0.078 hours/ns 35.617 steps/s 2023-02-14 14:55:45,465 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28800 2880 128.96 -16486 14134 -30620 -30620 0.25216 0.21936 -0.027849 8698.7 2023-02-14 14:55:47,658 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.020457 Performance: 307.776 ns/day 0.078 hours/ns 35.622 steps/s 2023-02-14 14:55:48,023 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28900 2890 128.61 -16369 14096 -30465 -30465 0.25337 0.22093 -0.027287 8745.6 2023-02-14 14:55:50,307 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020495 Performance: 307.836 ns/day 0.078 hours/ns 35.629 steps/s 2023-02-14 14:55:51,323 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 2900 129.83 -16344 14229 -30574 -30574 0.25533 0.22157 -0.026782 8777.8 2023-02-14 14:55:53,361 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.021943 Performance: 307.743 ns/day 0.078 hours/ns 35.618 steps/s 2023-02-14 14:55:54,014 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29100 2910 129.76 -16228 14221 -30450 -30450 0.25592 0.22357 -0.027125 8812.7 2023-02-14 14:55:56,037 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.020399 Performance: 307.792 ns/day 0.078 hours/ns 35.624 steps/s 2023-02-14 14:55:56,617 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 2920 129.65 -16169 14209 -30378 -30378 0.25631 0.22378 -0.026478 8850.5 2023-02-14 14:55:58,759 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.020349 Performance: 307.824 ns/day 0.078 hours/ns 35.628 steps/s 2023-02-14 14:55:59,237 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 2930 130.85 -16362 14341 -30703 -30703 0.25742 0.22336 -0.026173 8866.5 2023-02-14 14:56:01,533 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020424 Performance: 307.837 ns/day 0.078 hours/ns 35.629 steps/s 2023-02-14 14:56:02,052 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29400 2940 131.95 -16054 14462 -30516 -30516 0.2575 0.22466 -0.02724 8895.8 2023-02-14 14:56:04,913 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020516 Performance: 307.625 ns/day 0.078 hours/ns 35.605 steps/s 2023-02-14 14:56:05,578 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 2950 129.72 -16439 14217 -30656 -30656 0.25876 0.22604 -0.027125 8926.3 2023-02-14 14:56:07,762 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.020467 Performance: 307.608 ns/day 0.078 hours/ns 35.603 steps/s 2023-02-14 14:56:08,205 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29600 2960 129.72 -16326 14218 -30544 -30544 0.25925 0.22666 -0.028725 8979.4 2023-02-14 14:56:10,381 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020391 Performance: 307.679 ns/day 0.078 hours/ns 35.611 steps/s 2023-02-14 14:56:10,853 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29700 2970 130.27 -15990 14278 -30268 -30268 0.26052 0.22729 -0.028421 9009.5 2023-02-14 14:56:13,066 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020551 Performance: 307.724 ns/day 0.078 hours/ns 35.616 steps/s 2023-02-14 14:56:13,707 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29800 2980 131.75 -16169 14440 -30610 -30610 0.26128 0.22943 -0.029164 9019.5 2023-02-14 14:56:15,884 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020465 Performance: 307.720 ns/day 0.078 hours/ns 35.616 steps/s 2023-02-14 14:56:16,396 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29900 2990 127.55 -16619 13979 -30598 -30598 0.26177 0.2303 -0.030535 9055.8 2023-02-14 14:56:18,541 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020396 Performance: 307.775 ns/day 0.078 hours/ns 35.622 steps/s 2023-02-14 14:56:19,142 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 3000 130.02 -16359 14250 -30609 -30609 0.26241 0.23068 -0.030802 9068.9 2023-02-14 14:56:21,169 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020473 Performance: 307.841 ns/day 0.078 hours/ns 35.630 steps/s 2023-02-14 14:56:21,755 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30100 3010 132.39 -15832 14510 -30342 -30342 0.26396 0.23044 -0.030597 9134.4 2023-02-14 14:56:23,888 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.020574 Performance: 307.872 ns/day 0.078 hours/ns 35.633 steps/s 2023-02-14 14:56:24,509 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30200 3020 130.35 -16162 14287 -30448 -30448 0.26438 0.23106 -0.030478 9118.9 2023-02-14 14:56:26,540 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.020370 Performance: 307.928 ns/day 0.078 hours/ns 35.640 steps/s 2023-02-14 14:56:27,375 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30300 3030 130.53 -16121 14307 -30428 -30428 0.26443 0.23155 -0.030154 9152.5 2023-02-14 14:56:29,552 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.020399 Performance: 307.854 ns/day 0.078 hours/ns 35.631 steps/s 2023-02-14 14:56:30,094 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30400 3040 130.99 -16052 14357 -30409 -30409 0.26437 0.23197 -0.030059 9190.8 2023-02-14 14:56:32,280 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020689 Performance: 307.882 ns/day 0.078 hours/ns 35.634 steps/s 2023-02-14 14:56:32,777 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 3050 128.75 -16501 14111 -30612 -30612 0.26512 0.23217 -0.029335 9239.5 2023-02-14 14:56:34,971 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.020397 Performance: 307.923 ns/day 0.078 hours/ns 35.639 steps/s 2023-02-14 14:56:35,544 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30600 3060 131.17 -16029 14376 -30405 -30405 0.26481 0.23346 -0.030554 9264.4 2023-02-14 14:56:37,653 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020498 Performance: 307.968 ns/day 0.078 hours/ns 35.644 steps/s 2023-02-14 14:56:38,317 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30700 3070 129.92 -16327 14240 -30567 -30567 0.26653 0.23384 -0.032802 9316.6 2023-02-14 14:56:40,365 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020504 Performance: 308.001 ns/day 0.078 hours/ns 35.648 steps/s 2023-02-14 14:56:41,017 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30800 3080 128.63 -16488 14098 -30586 -30586 0.26786 0.23495 -0.03405 9323.8 2023-02-14 14:56:43,045 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020437 Performance: 308.045 ns/day 0.078 hours/ns 35.653 steps/s 2023-02-14 14:56:43,883 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30900 3090 131.27 -16318 14388 -30705 -30705 0.26851 0.23641 -0.036231 9330.8 2023-02-14 14:56:45,961 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.020450 Performance: 308.006 ns/day 0.078 hours/ns 35.649 steps/s 2023-02-14 14:56:46,500 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 3100 130.28 -16462 14279 -30741 -30741 0.27099 0.23697 -0.037755 9373.1 2023-02-14 14:56:48,652 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.020423 Performance: 308.046 ns/day 0.078 hours/ns 35.654 steps/s 2023-02-14 14:56:49,291 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31100 3110 131.75 -16249 14440 -30689 -30689 0.27189 0.23872 -0.036916 9400.2 2023-02-14 14:56:51,317 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020487 Performance: 308.095 ns/day 0.078 hours/ns 35.659 steps/s 2023-02-14 14:56:51,735 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31200 3120 131.1 -16091 14368 -30459 -30459 0.27186 0.23948 -0.036945 9434.1 2023-02-14 14:56:54,033 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020527 Performance: 308.127 ns/day 0.078 hours/ns 35.663 steps/s 2023-02-14 14:56:54,747 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31300 3130 130.29 -16308 14280 -30588 -30588 0.27265 0.24137 -0.038402 9444.5 2023-02-14 14:56:56,786 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.020484 Performance: 308.144 ns/day 0.078 hours/ns 35.665 steps/s 2023-02-14 14:56:57,442 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31400 3140 129.46 -16473 14189 -30662 -30662 0.27243 0.24175 -0.039155 9494.2 2023-02-14 14:56:59,470 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020450 Performance: 308.186 ns/day 0.078 hours/ns 35.670 steps/s 2023-02-14 14:57:00,010 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 3150 129.11 -16610 14151 -30760 -30760 0.27309 0.24186 -0.041336 9510.5 2023-02-14 14:57:02,142 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020420 Performance: 308.232 ns/day 0.078 hours/ns 35.675 steps/s 2023-02-14 14:57:02,780 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31600 3160 127.78 -16603 14005 -30608 -30608 0.27369 0.24268 -0.041021 9549 2023-02-14 14:57:04,900 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020556 Performance: 308.248 ns/day 0.078 hours/ns 35.677 steps/s 2023-02-14 14:57:05,365 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 3170 129.3 -16047 14171 -30218 -30218 0.27561 0.24279 -0.042117 9611.4 2023-02-14 14:57:07,541 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020459 Performance: 308.304 ns/day 0.078 hours/ns 35.683 steps/s 2023-02-14 14:57:08,221 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31800 3180 130.79 -16287 14335 -30622 -30622 0.27675 0.24363 -0.040955 9629.1 2023-02-14 14:57:10,256 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020404 Performance: 308.334 ns/day 0.078 hours/ns 35.687 steps/s 2023-02-14 14:57:10,962 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31900 3190 130.75 -16171 14330 -30501 -30501 0.27714 0.24611 -0.041421 9670.1 2023-02-14 14:57:12,995 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020544 Performance: 308.356 ns/day 0.078 hours/ns 35.689 steps/s 2023-02-14 14:57:13,396 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 3200 129.45 -16445 14188 -30633 -30633 0.27582 0.2465 -0.039507 9683.8 2023-02-14 14:57:15,711 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.021245 Performance: 308.385 ns/day 0.078 hours/ns 35.693 steps/s 2023-02-14 14:57:16,368 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32100 3210 131.79 -16338 14445 -30783 -30783 0.2775 0.24653 -0.040478 9718 2023-02-14 14:57:18,397 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020320 Performance: 308.425 ns/day 0.078 hours/ns 35.697 steps/s 2023-02-14 14:57:18,840 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32200 3220 128.79 -16579 14116 -30695 -30695 0.2783 0.24801 -0.039878 9754.6 2023-02-14 14:57:21,106 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020364 Performance: 308.456 ns/day 0.078 hours/ns 35.701 steps/s 2023-02-14 14:57:21,700 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32300 3230 130.97 -16394 14355 -30749 -30749 0.27995 0.24969 -0.040374 9797.8 2023-02-14 14:57:23,761 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020404 Performance: 308.505 ns/day 0.078 hours/ns 35.707 steps/s 2023-02-14 14:57:24,170 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32400 3240 129.65 -16280 14210 -30490 -30490 0.28101 0.2504 -0.040193 9821.3 2023-02-14 14:57:26,443 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.020431 Performance: 308.546 ns/day 0.078 hours/ns 35.711 steps/s 2023-02-14 14:57:26,945 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 3250 129.71 -16314 14216 -30531 -30531 0.28259 0.25308 -0.040574 9866 2023-02-14 14:57:29,124 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.021067 Performance: 308.586 ns/day 0.078 hours/ns 35.716 steps/s 2023-02-14 14:57:29,631 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32600 3260 130.73 -16283 14328 -30611 -30611 0.28374 0.25322 -0.041755 9878.3 2023-02-14 14:57:31,788 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020340 Performance: 308.632 ns/day 0.078 hours/ns 35.721 steps/s 2023-02-14 14:57:32,293 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32700 3270 131.72 -16382 14437 -30819 -30819 0.28348 0.25525 -0.041526 9906.4 2023-02-14 14:57:34,405 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020447 Performance: 308.693 ns/day 0.078 hours/ns 35.728 steps/s 2023-02-14 14:57:35,131 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32800 3280 129.77 -16527 14223 -30751 -30751 0.28497 0.25529 -0.042336 9944 2023-02-14 14:57:37,169 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.020451 Performance: 308.705 ns/day 0.078 hours/ns 35.730 steps/s 2023-02-14 14:57:37,778 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32900 3290 131.17 -16257 14376 -30633 -30633 0.28579 0.25592 -0.042869 10003 2023-02-14 14:57:39,802 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020382 Performance: 308.760 ns/day 0.078 hours/ns 35.736 steps/s 2023-02-14 14:57:40,280 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 3300 128.28 -16424 14060 -30484 -30484 0.28697 0.25738 -0.041945 10039 2023-02-14 14:57:42,478 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020437 Performance: 308.801 ns/day 0.078 hours/ns 35.741 steps/s 2023-02-14 14:57:43,031 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33100 3310 131.5 -16296 14412 -30709 -30709 0.28629 0.25784 -0.042517 10038 2023-02-14 14:57:45,224 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020418 Performance: 308.818 ns/day 0.078 hours/ns 35.743 steps/s 2023-02-14 14:57:45,620 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33200 3320 129.67 -16275 14211 -30486 -30486 0.28681 0.25906 -0.041498 10106 2023-02-14 14:57:47,898 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020214 Performance: 308.859 ns/day 0.078 hours/ns 35.748 steps/s 2023-02-14 14:57:48,403 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33300 3330 130.1 -16323 14259 -30581 -30581 0.28805 0.26047 -0.041259 10116 2023-02-14 14:57:50,586 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.020516 Performance: 308.896 ns/day 0.078 hours/ns 35.752 steps/s 2023-02-14 14:57:51,266 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33400 3340 131.31 -16324 14392 -30716 -30716 0.28821 0.26196 -0.04266 10136 2023-02-14 14:57:53,292 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020555 Performance: 308.926 ns/day 0.078 hours/ns 35.755 steps/s 2023-02-14 14:57:53,917 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 3350 129.65 -16514 14209 -30723 -30723 0.28855 0.26302 -0.04266 10167 2023-02-14 14:57:55,951 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020514 Performance: 308.971 ns/day 0.078 hours/ns 35.761 steps/s 2023-02-14 14:57:56,547 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33600 3360 131.43 -16302 14405 -30707 -30707 0.28957 0.2643 -0.04246 10192 2023-02-14 14:57:58,576 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020275 Performance: 309.027 ns/day 0.078 hours/ns 35.767 steps/s 2023-02-14 14:57:58,967 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 3370 127.21 -16608 13942 -30551 -30551 0.2896 0.26556 -0.042917 10237 2023-02-14 14:58:01,234 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.020535 Performance: 309.072 ns/day 0.078 hours/ns 35.772 steps/s 2023-02-14 14:58:01,896 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33800 3380 131.66 -16128 14430 -30557 -30557 0.29162 0.26763 -0.043602 10292 2023-02-14 14:58:03,990 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020536 Performance: 309.085 ns/day 0.078 hours/ns 35.774 steps/s 2023-02-14 14:58:04,476 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33900 3390 131.54 -16264 14417 -30680 -30680 0.29392 0.26821 -0.044593 10328 2023-02-14 14:58:06,672 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020446 Performance: 309.122 ns/day 0.078 hours/ns 35.778 steps/s 2023-02-14 14:58:07,468 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 3400 127.66 -16455 13992 -30447 -30447 0.29529 0.26876 -0.044326 10335 2023-02-14 14:58:09,497 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020452 Performance: 309.112 ns/day 0.078 hours/ns 35.777 steps/s 2023-02-14 14:58:10,090 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34100 3410 129.98 -16251 14246 -30498 -30498 0.29693 0.27108 -0.045203 10367 2023-02-14 14:58:12,172 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020677 Performance: 309.151 ns/day 0.078 hours/ns 35.781 steps/s 2023-02-14 14:58:12,657 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34200 3420 129.6 -16424 14204 -30628 -30628 0.29788 0.27124 -0.044422 10388 2023-02-14 14:58:14,947 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.020535 Performance: 309.158 ns/day 0.078 hours/ns 35.782 steps/s 2023-02-14 14:58:15,497 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34300 3430 133.37 -15883 14617 -30500 -30500 0.30005 0.27221 -0.043888 10420 2023-02-14 14:58:17,635 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020566 Performance: 309.192 ns/day 0.078 hours/ns 35.786 steps/s 2023-02-14 14:58:18,229 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34400 3440 132.3 -16014 14501 -30514 -30514 0.29948 0.27285 -0.043517 10451 2023-02-14 14:58:20,294 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.020499 Performance: 309.235 ns/day 0.078 hours/ns 35.791 steps/s 2023-02-14 14:58:20,932 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 3450 131.29 -16267 14390 -30656 -30656 0.29971 0.27498 -0.043412 10453 2023-02-14 14:58:22,984 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020614 Performance: 309.268 ns/day 0.078 hours/ns 35.795 steps/s 2023-02-14 14:58:23,418 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34600 3460 130.47 -16114 14300 -30414 -30414 0.30055 0.27483 -0.042507 10516 2023-02-14 14:58:25,730 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.022796 Performance: 309.284 ns/day 0.078 hours/ns 35.797 steps/s 2023-02-14 14:58:26,406 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34700 3470 130.36 -16443 14288 -30731 -30731 0.30234 0.27552 -0.042212 10537 2023-02-14 14:58:28,432 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.020380 Performance: 309.313 ns/day 0.078 hours/ns 35.800 steps/s 2023-02-14 14:58:28,794 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34800 3480 130.03 -16507 14251 -30758 -30758 0.3043 0.27701 -0.042212 10593 2023-02-14 14:58:31,068 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.020508 Performance: 309.363 ns/day 0.078 hours/ns 35.806 steps/s 2023-02-14 14:58:31,518 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34900 3490 127.83 -16524 14010 -30534 -30534 0.3056 0.27954 -0.042745 10618 2023-02-14 14:58:33,721 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.020544 Performance: 309.407 ns/day 0.078 hours/ns 35.811 steps/s 2023-02-14 14:58:34,360 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 3500 129.85 -16411 14232 -30643 -30643 0.30728 0.28176 -0.043317 10624 2023-02-14 14:58:36,398 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.020294 Performance: 309.443 ns/day 0.078 hours/ns 35.815 steps/s 2023-02-14 14:58:36,878 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35100 3510 132.16 -16464 14485 -30949 -30949 0.30857 0.2823 -0.042107 10656 2023-02-14 14:58:39,063 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.020276 Performance: 309.483 ns/day 0.078 hours/ns 35.820 steps/s 2023-02-14 14:58:39,696 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 3520 129.61 -16713 14206 -30919 -30919 0.30901 0.28323 -0.042402 10701 2023-02-14 14:58:41,759 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.020315 Performance: 309.513 ns/day 0.078 hours/ns 35.823 steps/s 2023-02-14 14:58:42,430 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35300 3530 130.63 -16177 14318 -30494 -30494 0.31023 0.28436 -0.042783 10729 2023-02-14 14:58:44,482 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.020420 Performance: 309.535 ns/day 0.078 hours/ns 35.826 steps/s 2023-02-14 14:58:45,212 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35400 3540 132.21 -15958 14490 -30448 -30448 0.31217 0.28506 -0.041907 10776 2023-02-14 14:58:47,238 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020953 Performance: 309.546 ns/day 0.078 hours/ns 35.827 steps/s 2023-02-14 14:58:47,942 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 3550 131.65 -16148 14429 -30577 -30577 0.31206 0.28607 -0.042288 10799 2023-02-14 14:58:49,967 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020344 Performance: 309.565 ns/day 0.078 hours/ns 35.829 steps/s 2023-02-14 14:58:50,600 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35600 3560 129.86 -16421 14233 -30654 -30654 0.31343 0.28554 -0.043393 10835 2023-02-14 14:58:52,641 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.020351 Performance: 309.602 ns/day 0.078 hours/ns 35.834 steps/s 2023-02-14 14:58:53,144 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35700 3570 128.5 -16246 14084 -30330 -30330 0.31339 0.28584 -0.043221 10877 2023-02-14 14:58:55,343 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.020350 Performance: 309.629 ns/day 0.078 hours/ns 35.837 steps/s 2023-02-14 14:58:56,036 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35800 3580 130.12 -16125 14262 -30387 -30387 0.31471 0.28756 -0.043622 10900 2023-02-14 14:58:58,068 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.020242 Performance: 309.649 ns/day 0.078 hours/ns 35.839 steps/s 2023-02-14 14:58:58,587 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35900 3590 132.04 -16146 14472 -30618 -30618 0.31478 0.28924 -0.044041 10927 2023-02-14 14:59:00,787 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020354 Performance: 309.671 ns/day 0.078 hours/ns 35.842 steps/s 2023-02-14 14:59:01,191 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 3600 129.24 -16347 14165 -30512 -30512 0.31569 0.28904 -0.044269 10927 2023-02-14 14:59:03,522 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.021947 Performance: 309.688 ns/day 0.077 hours/ns 35.844 steps/s 2023-02-14 14:59:04,199 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36100 3610 129.79 -16371 14225 -30596 -30596 0.31697 0.29073 -0.043355 10968 2023-02-14 14:59:06,315 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020382 Performance: 309.688 ns/day 0.077 hours/ns 35.843 steps/s 2023-02-14 14:59:06,995 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36200 3620 129.05 -16124 14144 -30268 -30268 0.31647 0.29118 -0.043622 11025 2023-02-14 14:59:09,018 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020441 Performance: 309.714 ns/day 0.077 hours/ns 35.847 steps/s 2023-02-14 14:59:09,614 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36300 3630 130.11 -16013 14261 -30273 -30273 0.31627 0.29205 -0.044155 11048 2023-02-14 14:59:11,694 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020391 Performance: 309.749 ns/day 0.077 hours/ns 35.851 steps/s 2023-02-14 14:59:12,460 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36400 3640 129.27 -16289 14168 -30457 -30457 0.31784 0.29327 -0.044898 11073 2023-02-14 14:59:14,511 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020365 Performance: 309.740 ns/day 0.077 hours/ns 35.850 steps/s 2023-02-14 14:59:15,344 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 3650 129.31 -16236 14173 -30409 -30409 0.31979 0.29449 -0.044069 11077 2023-02-14 14:59:17,380 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.020450 Performance: 309.716 ns/day 0.077 hours/ns 35.847 steps/s 2023-02-14 14:59:18,088 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36600 3660 128.92 -16548 14129 -30678 -30678 0.32059 0.29552 -0.044002 11126 2023-02-14 14:59:20,110 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.020460 Performance: 309.734 ns/day 0.077 hours/ns 35.849 steps/s 2023-02-14 14:59:20,719 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36700 3670 128.29 -16657 14061 -30718 -30718 0.32173 0.29755 -0.044117 11153 2023-02-14 14:59:22,749 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.020466 Performance: 309.780 ns/day 0.077 hours/ns 35.854 steps/s 2023-02-14 14:59:23,357 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36800 3680 130.31 -16341 14282 -30623 -30623 0.32208 0.2983 -0.044269 11187 2023-02-14 14:59:25,431 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.020338 Performance: 309.812 ns/day 0.077 hours/ns 35.858 steps/s 2023-02-14 14:59:25,962 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36900 3690 132.65 -16028 14539 -30567 -30567 0.32329 0.30011 -0.045069 11236 2023-02-14 14:59:28,128 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020430 Performance: 309.839 ns/day 0.077 hours/ns 35.861 steps/s 2023-02-14 14:59:28,734 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 3700 132.27 -16006 14497 -30502 -30502 0.32444 0.29925 -0.04486 11252 2023-02-14 14:59:30,925 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020516 Performance: 309.837 ns/day 0.077 hours/ns 35.861 steps/s 2023-02-14 14:59:31,511 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37100 3710 131 -16375 14358 -30733 -30733 0.32501 0.30101 -0.044764 11252 2023-02-14 14:59:33,582 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.021874 Performance: 309.876 ns/day 0.077 hours/ns 35.865 steps/s 2023-02-14 14:59:34,101 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37200 3720 128.56 -16637 14091 -30727 -30727 0.32593 0.30118 -0.045041 11280 2023-02-14 14:59:36,308 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020536 Performance: 309.895 ns/day 0.077 hours/ns 35.867 steps/s 2023-02-14 14:59:36,924 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37300 3730 129.05 -16675 14144 -30819 -30819 0.32689 0.30369 -0.044783 11317 2023-02-14 14:59:38,954 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.020432 Performance: 309.937 ns/day 0.077 hours/ns 35.872 steps/s 2023-02-14 14:59:39,331 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37400 3740 128.81 -16376 14117 -30493 -30493 0.32789 0.30399 -0.045107 11363 2023-02-14 14:59:41,602 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.020503 Performance: 309.978 ns/day 0.077 hours/ns 35.877 steps/s 2023-02-14 14:59:42,780 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 3750 132.11 -15838 14479 -30317 -30317 0.32851 0.3044 -0.045703 11404 2023-02-14 14:59:44,997 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020464 Performance: 309.799 ns/day 0.077 hours/ns 35.856 steps/s 2023-02-14 14:59:45,350 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37600 3760 129.83 -16066 14229 -30296 -30296 0.32926 0.30611 -0.045717 11429 2023-02-14 14:59:47,656 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020654 Performance: 309.837 ns/day 0.077 hours/ns 35.861 steps/s 2023-02-14 14:59:48,322 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37700 3770 131.67 -16102 14431 -30533 -30533 0.32823 0.30735 -0.045903 11474 2023-02-14 14:59:50,359 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020363 Performance: 309.862 ns/day 0.077 hours/ns 35.864 steps/s 2023-02-14 14:59:51,094 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37800 3780 130.84 -16332 14341 -30673 -30673 0.32885 0.30851 -0.046888 11516 2023-02-14 14:59:53,118 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.020456 Performance: 309.871 ns/day 0.077 hours/ns 35.865 steps/s 2023-02-14 14:59:53,505 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37900 3790 131.02 -16281 14360 -30641 -30641 0.32931 0.31013 -0.04805 11536 2023-02-14 14:59:56,034 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.020436 Performance: 309.833 ns/day 0.077 hours/ns 35.860 steps/s 2023-02-14 14:59:57,021 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 3800 130.59 -16265 14313 -30578 -30578 0.33246 0.3119 -0.048441 11588 2023-02-14 14:59:59,051 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.020505 Performance: 309.767 ns/day 0.077 hours/ns 35.853 steps/s 2023-02-14 14:59:59,692 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38100 3810 129.04 -16451 14143 -30594 -30594 0.33313 0.31324 -0.048146 11605 2023-02-14 15:00:01,722 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020319 Performance: 309.801 ns/day 0.077 hours/ns 35.857 steps/s 2023-02-14 15:00:02,618 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38200 3820 131.01 -16606 14358 -30965 -30965 0.33482 0.31354 -0.047698 11607 2023-02-14 15:00:04,669 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020553 Performance: 309.755 ns/day 0.077 hours/ns 35.851 steps/s 2023-02-14 15:00:05,481 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38300 3830 131.56 -16245 14419 -30665 -30665 0.33546 0.31375 -0.048612 11639 2023-02-14 15:00:07,609 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.020610 Performance: 309.712 ns/day 0.077 hours/ns 35.846 steps/s 2023-02-14 15:00:08,583 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38400 3840 130.84 -16087 14340 -30427 -30427 0.33651 0.31373 -0.047088 11680 2023-02-14 15:00:10,649 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020281 Performance: 309.639 ns/day 0.078 hours/ns 35.838 steps/s 2023-02-14 15:00:12,480 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 3850 130.82 -16088 14338 -30426 -30426 0.33625 0.31411 -0.047288 11707 2023-02-14 15:00:14,594 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020365 Performance: 309.308 ns/day 0.078 hours/ns 35.800 steps/s 2023-02-14 15:00:15,607 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38600 3860 129.98 -16327 14245 -30572 -30572 0.33653 0.31461 -0.047965 11764 2023-02-14 15:00:17,704 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020397 Performance: 309.217 ns/day 0.078 hours/ns 35.789 steps/s 2023-02-14 15:00:18,251 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38700 3870 129.36 -16514 14178 -30692 -30692 0.33853 0.31638 -0.04745 11775 2023-02-14 15:00:20,464 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.020395 Performance: 309.227 ns/day 0.078 hours/ns 35.790 steps/s 2023-02-14 15:00:21,177 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38800 3880 128.43 -16274 14076 -30350 -30350 0.33952 0.31724 -0.046631 11811 2023-02-14 15:00:23,334 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.021796 Performance: 309.206 ns/day 0.078 hours/ns 35.788 steps/s 2023-02-14 15:00:23,959 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38900 3890 127.98 -16493 14027 -30520 -30520 0.3396 0.31816 -0.046993 11832 2023-02-14 15:00:26,013 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020358 Performance: 309.238 ns/day 0.078 hours/ns 35.791 steps/s 2023-02-14 15:00:26,668 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 3900 130.23 -16309 14274 -30582 -30582 0.33898 0.31907 -0.048269 11872 2023-02-14 15:00:28,698 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020404 Performance: 309.269 ns/day 0.078 hours/ns 35.795 steps/s 2023-02-14 15:00:29,180 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39100 3910 129.04 -16336 14143 -30478 -30478 0.34092 0.31941 -0.047755 11899 2023-02-14 15:00:31,337 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020472 Performance: 309.313 ns/day 0.078 hours/ns 35.800 steps/s 2023-02-14 15:00:32,252 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39200 3920 130.77 -16013 14333 -30345 -30345 0.34215 0.31939 -0.048803 11955 2023-02-14 15:00:34,329 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.020488 Performance: 309.257 ns/day 0.078 hours/ns 35.794 steps/s 2023-02-14 15:00:35,015 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39300 3930 128.54 -16311 14088 -30399 -30399 0.34289 0.32002 -0.049869 11968 2023-02-14 15:00:37,048 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020475 Performance: 309.278 ns/day 0.078 hours/ns 35.796 steps/s 2023-02-14 15:00:37,493 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39400 3940 133.1 -15932 14588 -30520 -30520 0.34398 0.32027 -0.049889 11984 2023-02-14 15:00:39,758 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020499 Performance: 309.301 ns/day 0.078 hours/ns 35.799 steps/s 2023-02-14 15:00:40,321 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 3950 130.35 -16490 14286 -30776 -30776 0.34589 0.32028 -0.052022 12004 2023-02-14 15:00:42,417 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.020407 Performance: 309.339 ns/day 0.078 hours/ns 35.803 steps/s 2023-02-14 15:00:42,796 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39600 3960 129.4 -16270 14182 -30453 -30453 0.34752 0.32112 -0.053641 12030 2023-02-14 15:00:45,087 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020323 Performance: 309.373 ns/day 0.078 hours/ns 35.807 steps/s 2023-02-14 15:00:45,676 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39700 3970 129.04 -16242 14143 -30386 -30386 0.34752 0.32408 -0.054289 12069 2023-02-14 15:00:47,777 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.020458 Performance: 309.402 ns/day 0.078 hours/ns 35.810 steps/s 2023-02-14 15:00:48,405 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39800 3980 130.28 -16343 14279 -30623 -30623 0.34886 0.32545 -0.055679 12096 2023-02-14 15:00:50,441 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020406 Performance: 309.437 ns/day 0.078 hours/ns 35.815 steps/s 2023-02-14 15:00:50,965 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39900 3990 133.09 -16235 14587 -30822 -30822 0.34996 0.32687 -0.056079 12102 2023-02-14 15:00:53,098 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020453 Performance: 309.475 ns/day 0.078 hours/ns 35.819 steps/s 2023-02-14 15:00:53,817 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 4000 131.35 -16384 14396 -30780 -30780 0.35107 0.32893 -0.056689 12157 2023-02-14 15:00:55,928 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020449 Performance: 309.464 ns/day 0.078 hours/ns 35.818 steps/s 2023-02-14 15:00:56,501 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40100 4010 130.67 -16199 14322 -30521 -30521 0.35354 0.33036 -0.057108 12184 2023-02-14 15:00:58,579 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.020362 Performance: 309.503 ns/day 0.078 hours/ns 35.822 steps/s 2023-02-14 15:00:58,976 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40200 4020 130.53 -16102 14306 -30409 -30409 0.35419 0.33133 -0.056832 12233 2023-02-14 15:01:01,260 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020554 Performance: 309.534 ns/day 0.078 hours/ns 35.826 steps/s 2023-02-14 15:01:01,805 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40300 4030 130.15 -16366 14264 -30630 -30630 0.35594 0.33103 -0.05566 12245 2023-02-14 15:01:04,004 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020446 Performance: 309.547 ns/day 0.078 hours/ns 35.827 steps/s 2023-02-14 15:01:04,770 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40400 4040 128.95 -16406 14133 -30539 -30539 0.3553 0.33122 -0.053508 12274 2023-02-14 15:01:07,021 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020362 Performance: 309.485 ns/day 0.078 hours/ns 35.820 steps/s 2023-02-14 15:01:08,067 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 4050 132.71 -16248 14545 -30793 -30793 0.35612 0.33282 -0.053336 12293 2023-02-14 15:01:10,118 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020483 Performance: 309.402 ns/day 0.078 hours/ns 35.810 steps/s 2023-02-14 15:01:12,244 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40600 4060 130.32 -16234 14284 -30518 -30518 0.35462 0.33381 -0.05326 12360 2023-02-14 15:01:14,340 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.020477 Performance: 309.013 ns/day 0.078 hours/ns 35.765 steps/s 2023-02-14 15:01:15,219 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40700 4070 128.79 -16540 14116 -30656 -30656 0.35523 0.33648 -0.052641 12386 2023-02-14 15:01:17,243 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.020453 Performance: 308.984 ns/day 0.078 hours/ns 35.762 steps/s 2023-02-14 15:01:18,545 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40800 4080 130.55 -15988 14309 -30297 -30297 0.35568 0.33666 -0.053327 12401 2023-02-14 15:01:20,684 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020401 Performance: 308.810 ns/day 0.078 hours/ns 35.742 steps/s 2023-02-14 15:01:21,381 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40900 4090 130.97 -15949 14355 -30304 -30304 0.35655 0.33603 -0.053565 12437 2023-02-14 15:01:23,610 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020382 Performance: 308.775 ns/day 0.078 hours/ns 35.738 steps/s 2023-02-14 15:01:25,537 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 4100 131.35 -15992 14396 -30388 -30388 0.35722 0.33688 -0.05426 12476 2023-02-14 15:01:27,570 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020450 Performance: 308.464 ns/day 0.078 hours/ns 35.702 steps/s 2023-02-14 15:01:28,663 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41100 4110 130.55 -16206 14309 -30514 -30514 0.35831 0.33838 -0.053927 12495 2023-02-14 15:01:30,731 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020386 Performance: 308.367 ns/day 0.078 hours/ns 35.691 steps/s 2023-02-14 15:01:32,819 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41200 4120 130.39 -16361 14291 -30651 -30651 0.35912 0.33924 -0.053717 12542 2023-02-14 15:01:34,878 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020344 Performance: 308.009 ns/day 0.078 hours/ns 35.649 steps/s 2023-02-14 15:01:36,139 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41300 4130 131.21 -16335 14381 -30716 -30716 0.36027 0.34118 -0.055022 12583 2023-02-14 15:01:38,157 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.020229 Performance: 307.884 ns/day 0.078 hours/ns 35.635 steps/s 2023-02-14 15:01:41,109 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41400 4140 129.62 -16379 14207 -30585 -30585 0.36143 0.34224 -0.055465 12597 2023-02-14 15:01:43,357 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.021809 Performance: 307.252 ns/day 0.078 hours/ns 35.562 steps/s 2023-02-14 15:01:44,626 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 4150 131.3 -15855 14390 -30245 -30245 0.36307 0.34266 -0.054289 12653 2023-02-14 15:01:47,581 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020363 Performance: 306.882 ns/day 0.078 hours/ns 35.519 steps/s 2023-02-14 15:01:49,892 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41600 4160 129.58 -16290 14202 -30492 -30492 0.36303 0.34374 -0.054689 12659 2023-02-14 15:01:52,114 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.020340 Performance: 306.433 ns/day 0.078 hours/ns 35.467 steps/s 2023-02-14 15:01:52,714 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41700 4170 130.18 -16237 14267 -30505 -30505 0.36469 0.34371 -0.054498 12689 2023-02-14 15:01:55,346 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.020294 Performance: 306.326 ns/day 0.078 hours/ns 35.454 steps/s 2023-02-14 15:01:55,542 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41800 4180 128.65 -16717 14100 -30816 -30816 0.36528 0.34423 -0.054241 12690 2023-02-14 15:01:58,115 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.020459 Performance: 306.340 ns/day 0.078 hours/ns 35.456 steps/s 2023-02-14 15:02:04,417 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41900 4190 128.15 -16663 14046 -30709 -30709 0.36663 0.34547 -0.053813 12742 2023-02-14 15:02:06,510 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020454 Performance: 304.905 ns/day 0.079 hours/ns 35.290 steps/s 2023-02-14 15:02:07,387 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 4200 130.83 -16137 14339 -30475 -30475 0.36764 0.34622 -0.053146 12750 2023-02-14 15:02:09,550 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020478 Performance: 304.852 ns/day 0.079 hours/ns 35.284 steps/s 2023-02-14 15:02:11,147 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42100 4210 130.19 -16084 14269 -30353 -30353 0.36867 0.34703 -0.053241 12786 2023-02-14 15:02:14,079 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020455 Performance: 304.421 ns/day 0.079 hours/ns 35.234 steps/s 2023-02-14 15:02:16,152 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42200 4220 131.29 -16010 14390 -30400 -30400 0.36983 0.34821 -0.053813 12805 2023-02-14 15:02:18,183 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020432 Performance: 304.100 ns/day 0.079 hours/ns 35.197 steps/s 2023-02-14 15:02:19,052 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42300 4230 129.89 -16415 14236 -30651 -30651 0.37084 0.34939 -0.054308 12849 2023-02-14 15:02:21,162 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020599 Performance: 304.065 ns/day 0.079 hours/ns 35.193 steps/s 2023-02-14 15:02:22,041 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42400 4240 130.81 -16226 14337 -30563 -30563 0.3716 0.35158 -0.053946 12886 2023-02-14 15:02:24,458 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.020289 Performance: 303.951 ns/day 0.079 hours/ns 35.179 steps/s 2023-02-14 15:02:25,775 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 4250 130.64 -16230 14318 -30548 -30548 0.3728 0.35187 -0.054089 12908 2023-02-14 15:02:28,015 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.020375 Performance: 303.772 ns/day 0.079 hours/ns 35.159 steps/s 2023-02-14 15:02:29,269 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42600 4260 129.68 -16223 14213 -30436 -30436 0.37491 0.35292 -0.054832 12955 2023-02-14 15:02:31,717 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020189 Performance: 303.557 ns/day 0.079 hours/ns 35.134 steps/s 2023-02-14 15:02:32,394 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42700 4270 131.76 -16056 14441 -30497 -30497 0.37584 0.35396 -0.054289 12985 2023-02-14 15:02:34,437 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020489 Performance: 303.589 ns/day 0.079 hours/ns 35.138 steps/s 2023-02-14 15:02:35,079 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42800 4280 130.78 -16084 14334 -30418 -30418 0.3769 0.35613 -0.054289 13016 2023-02-14 15:02:37,388 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020349 Performance: 303.563 ns/day 0.079 hours/ns 35.135 steps/s 2023-02-14 15:02:38,015 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42900 4290 128.58 -16329 14093 -30422 -30422 0.37804 0.35773 -0.054236 13053 2023-02-14 15:02:40,053 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020309 Performance: 303.608 ns/day 0.079 hours/ns 35.140 steps/s 2023-02-14 15:02:40,458 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 4300 130.36 -16443 14288 -30731 -30731 0.37953 0.3585 -0.053708 13090 2023-02-14 15:02:42,737 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.020420 Performance: 303.648 ns/day 0.079 hours/ns 35.144 steps/s 2023-02-14 15:02:43,375 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43100 4310 130.92 -16262 14349 -30611 -30611 0.38101 0.35998 -0.053413 13110 2023-02-14 15:02:45,412 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020398 Performance: 303.690 ns/day 0.079 hours/ns 35.149 steps/s 2023-02-14 15:02:45,787 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43200 4320 130.03 -16109 14251 -30360 -30360 0.38101 0.36292 -0.053622 13161 2023-02-14 15:02:48,104 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020672 Performance: 303.728 ns/day 0.079 hours/ns 35.154 steps/s 2023-02-14 15:02:48,739 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43300 4330 130.65 -15985 14319 -30304 -30304 0.38282 0.36495 -0.053051 13166 2023-02-14 15:02:50,774 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020453 Performance: 303.770 ns/day 0.079 hours/ns 35.159 steps/s 2023-02-14 15:02:51,441 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43400 4340 129.77 -16015 14223 -30238 -30238 0.38264 0.36682 -0.052555 13214 2023-02-14 15:02:53,476 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.021860 Performance: 303.805 ns/day 0.079 hours/ns 35.163 steps/s 2023-02-14 15:02:54,102 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 4350 130.48 -15970 14301 -30271 -30271 0.38345 0.3683 -0.052727 13233 2023-02-14 15:02:56,129 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020481 Performance: 303.852 ns/day 0.079 hours/ns 35.168 steps/s 2023-02-14 15:02:56,628 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43600 4360 129.52 -16386 14195 -30581 -30581 0.3844 0.36922 -0.052584 13246 2023-02-14 15:02:58,786 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020304 Performance: 303.898 ns/day 0.079 hours/ns 35.173 steps/s 2023-02-14 15:02:59,180 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43700 4370 130.27 -16370 14278 -30648 -30648 0.38576 0.37072 -0.052889 13285 2023-02-14 15:03:01,485 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020550 Performance: 303.933 ns/day 0.079 hours/ns 35.177 steps/s 2023-02-14 15:03:02,217 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43800 4380 131.51 -16579 14414 -30992 -30992 0.38711 0.37012 -0.05387 13301 2023-02-14 15:03:04,254 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.020271 Performance: 303.951 ns/day 0.079 hours/ns 35.179 steps/s 2023-02-14 15:03:04,923 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43900 4390 131.37 -16123 14398 -30521 -30521 0.38737 0.37026 -0.054441 13336 2023-02-14 15:03:06,996 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.020308 Performance: 303.975 ns/day 0.079 hours/ns 35.182 steps/s 2023-02-14 15:03:07,549 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 4400 131.24 -15942 14384 -30325 -30325 0.38781 0.37111 -0.053641 13367 2023-02-14 15:03:09,691 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020458 Performance: 304.011 ns/day 0.079 hours/ns 35.186 steps/s 2023-02-14 15:03:10,240 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44100 4410 130.2 -16262 14270 -30532 -30532 0.38924 0.37069 -0.05307 13383 2023-02-14 15:03:12,396 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020410 Performance: 304.044 ns/day 0.079 hours/ns 35.190 steps/s 2023-02-14 15:03:12,860 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44200 4420 130.98 -16052 14356 -30408 -30408 0.38964 0.3708 -0.053755 13427 2023-02-14 15:03:15,056 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.020506 Performance: 304.088 ns/day 0.079 hours/ns 35.195 steps/s 2023-02-14 15:03:15,445 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44300 4430 130.09 -16417 14259 -30675 -30675 0.38911 0.37385 -0.055089 13432 2023-02-14 15:03:17,743 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.020461 Performance: 304.125 ns/day 0.079 hours/ns 35.200 steps/s 2023-02-14 15:03:18,419 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44400 4440 130.29 -16217 14280 -30497 -30497 0.38996 0.37434 -0.056079 13494 2023-02-14 15:03:20,445 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.020309 Performance: 304.159 ns/day 0.079 hours/ns 35.204 steps/s 2023-02-14 15:03:21,130 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 4450 130.51 -16165 14304 -30470 -30470 0.39004 0.37434 -0.057146 13520 2023-02-14 15:03:23,157 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.020365 Performance: 304.190 ns/day 0.079 hours/ns 35.207 steps/s 2023-02-14 15:03:23,771 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44600 4460 129.07 -16502 14146 -30648 -30648 0.39288 0.37467 -0.057718 13555 2023-02-14 15:03:25,815 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020531 Performance: 304.233 ns/day 0.079 hours/ns 35.212 steps/s 2023-02-14 15:03:26,515 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44700 4470 129.22 -16280 14163 -30443 -30443 0.39297 0.37545 -0.058651 13590 2023-02-14 15:03:28,538 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020423 Performance: 304.261 ns/day 0.079 hours/ns 35.215 steps/s 2023-02-14 15:03:29,231 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44800 4480 129.54 -16419 14198 -30617 -30617 0.39292 0.37598 -0.059403 13611 2023-02-14 15:03:31,281 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.020285 Performance: 304.284 ns/day 0.079 hours/ns 35.218 steps/s 2023-02-14 15:03:31,774 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44900 4490 131.87 -16014 14453 -30466 -30466 0.39477 0.37655 -0.058308 13633 2023-02-14 15:03:33,992 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.020357 Performance: 304.315 ns/day 0.079 hours/ns 35.222 steps/s 2023-02-14 15:03:34,634 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 4500 130.52 -16331 14305 -30636 -30636 0.39477 0.37888 -0.057698 13671 2023-02-14 15:03:36,797 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020400 Performance: 304.323 ns/day 0.079 hours/ns 35.223 steps/s 2023-02-14 15:03:37,675 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45100 4510 132.4 -16101 14511 -30612 -30612 0.39492 0.3785 -0.057984 13705 2023-02-14 15:03:39,712 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.020424 Performance: 304.305 ns/day 0.079 hours/ns 35.220 steps/s 2023-02-14 15:03:40,543 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45200 4520 131.05 -16143 14363 -30506 -30506 0.39579 0.38054 -0.058232 13722 2023-02-14 15:03:42,567 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.020434 Performance: 304.301 ns/day 0.079 hours/ns 35.220 steps/s 2023-02-14 15:03:43,255 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45300 4530 131.36 -16096 14397 -30493 -30493 0.39867 0.38063 -0.057765 13755 2023-02-14 15:03:45,297 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.020422 Performance: 304.327 ns/day 0.079 hours/ns 35.223 steps/s 2023-02-14 15:03:45,733 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45400 4540 130.8 -16389 14336 -30724 -30724 0.40075 0.38158 -0.05886 13781 2023-02-14 15:03:48,015 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.020340 Performance: 304.356 ns/day 0.079 hours/ns 35.226 steps/s 2023-02-14 15:03:48,652 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 4550 130.46 -16426 14298 -30724 -30724 0.40113 0.38195 -0.05806 13812 2023-02-14 15:03:50,673 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.020403 Performance: 304.398 ns/day 0.079 hours/ns 35.231 steps/s 2023-02-14 15:03:51,343 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45600 4560 129.81 -16171 14228 -30399 -30399 0.40145 0.38177 -0.059318 13846 2023-02-14 15:03:53,374 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.021798 Performance: 304.430 ns/day 0.079 hours/ns 35.235 steps/s 2023-02-14 15:03:54,049 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45700 4570 130.54 -16141 14307 -30448 -30448 0.40222 0.38223 -0.057565 13885 2023-02-14 15:03:56,088 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020471 Performance: 304.460 ns/day 0.079 hours/ns 35.238 steps/s 2023-02-14 15:03:56,685 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45800 4580 130.58 -15836 14312 -30148 -30148 0.40332 0.38396 -0.057984 13905 2023-02-14 15:03:58,772 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020388 Performance: 304.495 ns/day 0.079 hours/ns 35.243 steps/s 2023-02-14 15:03:59,293 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45900 4590 128.2 -16539 14051 -30590 -30590 0.40182 0.38532 -0.058594 13926 2023-02-14 15:04:01,504 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020575 Performance: 304.520 ns/day 0.079 hours/ns 35.245 steps/s 2023-02-14 15:04:02,212 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 4600 131.52 -16152 14414 -30566 -30566 0.40386 0.38646 -0.058641 13967 2023-02-14 15:04:04,263 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020423 Performance: 304.538 ns/day 0.079 hours/ns 35.247 steps/s 2023-02-14 15:04:04,910 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46100 4610 132.03 -16097 14471 -30568 -30568 0.40425 0.38715 -0.058279 13969 2023-02-14 15:04:06,991 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020357 Performance: 304.563 ns/day 0.079 hours/ns 35.250 steps/s 2023-02-14 15:04:07,711 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46200 4620 130.12 -16169 14261 -30431 -30431 0.40509 0.38713 -0.058708 14015 2023-02-14 15:04:09,784 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020424 Performance: 304.574 ns/day 0.079 hours/ns 35.252 steps/s 2023-02-14 15:04:10,437 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46300 4630 129.61 -16393 14206 -30599 -30599 0.40645 0.38943 -0.059584 14041 2023-02-14 15:04:12,458 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020453 Performance: 304.611 ns/day 0.079 hours/ns 35.256 steps/s 2023-02-14 15:04:12,954 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46400 4640 130.7 -16064 14325 -30389 -30389 0.4076 0.39082 -0.061337 14098 2023-02-14 15:04:15,401 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.020463 Performance: 304.587 ns/day 0.079 hours/ns 35.253 steps/s 2023-02-14 15:04:16,013 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 4650 129.63 -16283 14207 -30490 -30490 0.4097 0.39191 -0.061375 14126 2023-02-14 15:04:18,052 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020470 Performance: 304.630 ns/day 0.079 hours/ns 35.258 steps/s 2023-02-14 15:04:18,553 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46600 4660 129.39 -16384 14181 -30565 -30565 0.41054 0.3926 -0.06287 14145 2023-02-14 15:04:20,734 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020598 Performance: 304.665 ns/day 0.079 hours/ns 35.262 steps/s 2023-02-14 15:04:21,377 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46700 4670 130.16 -16128 14265 -30393 -30393 0.41127 0.3928 -0.063165 14159 2023-02-14 15:04:23,416 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.021823 Performance: 304.700 ns/day 0.079 hours/ns 35.266 steps/s 2023-02-14 15:04:23,994 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46800 4680 128.1 -16726 14039 -30765 -30765 0.41279 0.39349 -0.063356 14195 2023-02-14 15:04:26,128 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.020506 Performance: 304.729 ns/day 0.079 hours/ns 35.270 steps/s 2023-02-14 15:04:26,785 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 4690 129.7 -16444 14215 -30659 -30659 0.41272 0.39557 -0.062051 14208 2023-02-14 15:04:28,816 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.020459 Performance: 304.762 ns/day 0.079 hours/ns 35.273 steps/s 2023-02-14 15:04:29,321 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 4700 130.87 -16260 14344 -30604 -30604 0.41275 0.39518 -0.061108 14243 2023-02-14 15:04:31,508 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.020508 Performance: 304.795 ns/day 0.079 hours/ns 35.277 steps/s 2023-02-14 15:04:32,096 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47100 4710 129.36 -16531 14178 -30709 -30709 0.41298 0.39488 -0.06008 14270 2023-02-14 15:04:34,186 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020423 Performance: 304.831 ns/day 0.079 hours/ns 35.281 steps/s 2023-02-14 15:04:34,861 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 4720 131.26 -16181 14386 -30567 -30567 0.4136 0.39557 -0.060118 14320 2023-02-14 15:04:36,884 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020374 Performance: 304.862 ns/day 0.079 hours/ns 35.285 steps/s 2023-02-14 15:04:37,415 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 4730 129.54 -16488 14197 -30686 -30686 0.41598 0.39734 -0.060346 14365 2023-02-14 15:04:39,706 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020243 Performance: 304.864 ns/day 0.079 hours/ns 35.285 steps/s 2023-02-14 15:04:40,190 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47400 4740 129.31 -16246 14173 -30419 -30419 0.41707 0.39915 -0.061337 14396 2023-02-14 15:04:42,399 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020247 Performance: 304.896 ns/day 0.079 hours/ns 35.289 steps/s 2023-02-14 15:04:43,055 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 4750 129.57 -16208 14201 -30409 -30409 0.41905 0.40017 -0.061565 14420 2023-02-14 15:04:45,136 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.020400 Performance: 304.918 ns/day 0.079 hours/ns 35.291 steps/s 2023-02-14 15:04:45,687 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47600 4760 128.04 -16522 14034 -30556 -30556 0.4196 0.40103 -0.060575 14453 2023-02-14 15:04:47,877 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020340 Performance: 304.939 ns/day 0.079 hours/ns 35.294 steps/s 2023-02-14 15:04:48,442 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47700 4770 128.6 -16567 14095 -30661 -30661 0.41974 0.40136 -0.060784 14463 2023-02-14 15:04:50,628 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020541 Performance: 304.958 ns/day 0.079 hours/ns 35.296 steps/s 2023-02-14 15:04:51,240 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47800 4780 132.03 -16184 14471 -30655 -30655 0.42162 0.40217 -0.061051 14495 2023-02-14 15:04:53,284 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.020439 Performance: 304.997 ns/day 0.079 hours/ns 35.301 steps/s 2023-02-14 15:04:53,933 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47900 4790 130.93 -16235 14350 -30585 -30585 0.42216 0.40342 -0.062194 14547 2023-02-14 15:04:55,973 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020540 Performance: 305.030 ns/day 0.079 hours/ns 35.304 steps/s 2023-02-14 15:04:56,662 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 4800 129.66 -16374 14211 -30585 -30585 0.4234 0.40471 -0.06267 14590 2023-02-14 15:04:58,814 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020381 Performance: 305.028 ns/day 0.079 hours/ns 35.304 steps/s 2023-02-14 15:05:00,918 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48100 4810 128.44 -16458 14077 -30535 -30535 0.42471 0.40578 -0.062708 14619 2023-02-14 15:05:03,280 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.020485 Performance: 304.663 ns/day 0.079 hours/ns 35.262 steps/s 2023-02-14 15:05:03,781 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48200 4820 128.97 -16063 14136 -30198 -30198 0.42686 0.40555 -0.063775 14658 2023-02-14 15:05:06,005 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020442 Performance: 304.688 ns/day 0.079 hours/ns 35.265 steps/s 2023-02-14 15:05:06,777 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48300 4830 130.68 -16157 14322 -30479 -30479 0.42873 0.4057 -0.064289 14678 2023-02-14 15:05:08,805 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.020396 Performance: 304.696 ns/day 0.079 hours/ns 35.266 steps/s 2023-02-14 15:05:09,252 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48400 4840 128.58 -16202 14092 -30294 -30294 0.43012 0.40612 -0.063756 14707 2023-02-14 15:05:11,584 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020432 Performance: 304.709 ns/day 0.079 hours/ns 35.267 steps/s 2023-02-14 15:05:12,402 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 4850 130.71 -16106 14326 -30433 -30433 0.43126 0.40873 -0.063089 14739 2023-02-14 15:05:14,447 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020413 Performance: 304.702 ns/day 0.079 hours/ns 35.266 steps/s 2023-02-14 15:05:15,216 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48600 4860 128.01 -16584 14030 -30614 -30614 0.4318 0.40915 -0.064242 14758 2023-02-14 15:05:17,270 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.020329 Performance: 304.705 ns/day 0.079 hours/ns 35.267 steps/s 2023-02-14 15:05:17,962 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48700 4870 129.56 -16218 14200 -30418 -30418 0.43214 0.41195 -0.06367 14824 2023-02-14 15:05:19,983 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.020343 Performance: 304.732 ns/day 0.079 hours/ns 35.270 steps/s 2023-02-14 15:05:20,380 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48800 4880 129.93 -16178 14240 -30419 -30419 0.43403 0.41328 -0.064823 14860 2023-02-14 15:05:22,712 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020379 Performance: 304.756 ns/day 0.079 hours/ns 35.273 steps/s 2023-02-14 15:05:23,401 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48900 4890 129.2 -16331 14160 -30492 -30492 0.43562 0.41532 -0.065604 14890 2023-02-14 15:05:25,430 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020481 Performance: 304.781 ns/day 0.079 hours/ns 35.276 steps/s 2023-02-14 15:05:26,407 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 4900 127.45 -16689 13968 -30657 -30657 0.43684 0.41667 -0.06547 14928 2023-02-14 15:05:28,473 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020443 Performance: 304.736 ns/day 0.079 hours/ns 35.270 steps/s 2023-02-14 15:05:29,134 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49100 4910 130.79 -16282 14335 -30616 -30616 0.43857 0.41799 -0.064832 14977 2023-02-14 15:05:31,163 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.020527 Performance: 304.767 ns/day 0.079 hours/ns 35.274 steps/s 2023-02-14 15:05:31,878 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49200 4920 132.16 -15951 14485 -30436 -30436 0.43949 0.41836 -0.064842 15008 2023-02-14 15:05:34,054 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.020424 Performance: 304.755 ns/day 0.079 hours/ns 35.273 steps/s 2023-02-14 15:05:34,843 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49300 4930 130.58 -16193 14312 -30505 -30505 0.44069 0.41922 -0.064194 15017 2023-02-14 15:05:36,873 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020508 Performance: 304.759 ns/day 0.079 hours/ns 35.273 steps/s 2023-02-14 15:05:37,944 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49400 4940 130.2 -16196 14270 -30466 -30466 0.44218 0.42048 -0.064251 15057 2023-02-14 15:05:40,005 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.020421 Performance: 304.694 ns/day 0.079 hours/ns 35.266 steps/s 2023-02-14 15:05:41,319 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 4950 130.32 -16324 14283 -30607 -30607 0.44478 0.42155 -0.064156 15082 2023-02-14 15:05:43,484 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.021907 Performance: 304.555 ns/day 0.079 hours/ns 35.249 steps/s 2023-02-14 15:05:44,135 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49600 4960 128.74 -16557 14110 -30668 -30668 0.44592 0.42239 -0.062861 15119 2023-02-14 15:05:46,221 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.020448 Performance: 304.576 ns/day 0.079 hours/ns 35.252 steps/s 2023-02-14 15:05:46,856 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49700 4970 129.12 -16618 14152 -30769 -30769 0.44783 0.42387 -0.062299 15158 2023-02-14 15:05:48,887 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020480 Performance: 304.613 ns/day 0.079 hours/ns 35.256 steps/s 2023-02-14 15:05:49,584 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49800 4980 131.08 -15939 14367 -30306 -30306 0.44816 0.4233 -0.062337 15209 2023-02-14 15:05:51,610 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020417 Performance: 304.638 ns/day 0.079 hours/ns 35.259 steps/s 2023-02-14 15:05:52,335 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49900 4990 131.77 -16143 14442 -30586 -30586 0.44921 0.42332 -0.062861 15228 2023-02-14 15:05:54,552 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.020417 Performance: 304.615 ns/day 0.079 hours/ns 35.256 steps/s 2023-02-14 15:05:55,181 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 5000 130.3 -16500 14281 -30782 -30782 0.44936 0.42476 -0.062232 15238 2023-02-14 15:05:57,318 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.020586 Performance: 304.630 ns/day 0.079 hours/ns 35.258 steps/s 2023-02-14 15:05:58,010 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50100 5010 129 -16730 14138 -30868 -30868 0.44974 0.42509 -0.06187 15260 2023-02-14 15:06:00,072 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.020423 Performance: 304.648 ns/day 0.079 hours/ns 35.260 steps/s 2023-02-14 15:06:00,705 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50200 5020 133.53 -16070 14635 -30705 -30705 0.4505 0.42715 -0.062384 15298 2023-02-14 15:06:02,730 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020379 Performance: 304.686 ns/day 0.079 hours/ns 35.265 steps/s 2023-02-14 15:06:03,357 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50300 5030 131.56 -16173 14419 -30592 -30592 0.45077 0.42841 -0.062232 15348 2023-02-14 15:06:05,395 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020554 Performance: 304.722 ns/day 0.079 hours/ns 35.269 steps/s 2023-02-14 15:06:05,877 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50400 5040 130.78 -16108 14333 -30441 -30441 0.4517 0.4279 -0.061527 15362 2023-02-14 15:06:08,196 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020448 Performance: 304.729 ns/day 0.079 hours/ns 35.270 steps/s 2023-02-14 15:06:08,856 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 5050 128.65 -16461 14100 -30561 -30561 0.45212 0.42768 -0.061794 15409 2023-02-14 15:06:10,921 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.020442 Performance: 304.753 ns/day 0.079 hours/ns 35.272 steps/s 2023-02-14 15:06:11,558 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50600 5060 132.29 -16199 14499 -30698 -30698 0.45345 0.42841 -0.062099 15445 2023-02-14 15:06:13,635 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020433 Performance: 304.778 ns/day 0.079 hours/ns 35.275 steps/s 2023-02-14 15:06:14,300 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50700 5070 130.42 -16224 14294 -30518 -30518 0.45464 0.4301 -0.062327 15495 2023-02-14 15:06:16,341 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020419 Performance: 304.806 ns/day 0.079 hours/ns 35.278 steps/s 2023-02-14 15:06:17,037 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50800 5080 130.57 -16130 14311 -30441 -30441 0.45523 0.42985 -0.062137 15517 2023-02-14 15:06:19,061 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.020283 Performance: 304.830 ns/day 0.079 hours/ns 35.281 steps/s 2023-02-14 15:06:19,940 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50900 5090 129.56 -16374 14200 -30574 -30574 0.45634 0.43001 -0.062499 15547 2023-02-14 15:06:22,069 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.020479 Performance: 304.793 ns/day 0.079 hours/ns 35.277 steps/s 2023-02-14 15:06:22,583 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 5100 131.9 -15810 14456 -30266 -30266 0.4583 0.43012 -0.061318 15581 2023-02-14 15:06:24,781 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.020401 Performance: 304.819 ns/day 0.079 hours/ns 35.280 steps/s 2023-02-14 15:06:25,291 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51100 5110 128.86 -16328 14123 -30451 -30451 0.45825 0.42943 -0.06107 15604 2023-02-14 15:06:27,481 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020529 Performance: 304.847 ns/day 0.079 hours/ns 35.283 steps/s 2023-02-14 15:06:28,446 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51200 5120 127.85 -16462 14012 -30474 -30474 0.45968 0.4301 -0.060537 15651 2023-02-14 15:06:30,471 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.020466 Performance: 304.815 ns/day 0.079 hours/ns 35.279 steps/s 2023-02-14 15:06:31,048 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51300 5130 131.25 -16072 14386 -30457 -30457 0.46056 0.43134 -0.062099 15669 2023-02-14 15:06:33,214 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020466 Performance: 304.834 ns/day 0.079 hours/ns 35.282 steps/s 2023-02-14 15:06:34,815 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51400 5140 131.25 -16115 14385 -30500 -30500 0.46128 0.43042 -0.060194 15684 2023-02-14 15:06:36,881 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020397 Performance: 304.660 ns/day 0.079 hours/ns 35.262 steps/s 2023-02-14 15:06:37,455 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 5150 131.29 -16189 14389 -30578 -30578 0.46105 0.43088 -0.059051 15708 2023-02-14 15:06:39,601 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.020448 Performance: 304.684 ns/day 0.079 hours/ns 35.264 steps/s 2023-02-14 15:06:40,672 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51600 5160 129.62 -16269 14206 -30475 -30475 0.46079 0.43231 -0.05956 15741 2023-02-14 15:06:42,871 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.020504 Performance: 304.594 ns/day 0.079 hours/ns 35.254 steps/s 2023-02-14 15:06:43,832 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51700 5170 129.46 -16240 14189 -30429 -30429 0.46222 0.43351 -0.060384 15779 2023-02-14 15:06:46,225 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020428 Performance: 304.487 ns/day 0.079 hours/ns 35.242 steps/s 2023-02-14 15:06:47,297 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51800 5180 129.55 -16337 14199 -30536 -30536 0.46266 0.43502 -0.060499 15781 2023-02-14 15:06:49,825 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020451 Performance: 304.329 ns/day 0.079 hours/ns 35.223 steps/s 2023-02-14 15:06:50,388 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51900 5190 127.65 -16766 13990 -30756 -30756 0.46342 0.43652 -0.061032 15839 2023-02-14 15:06:52,555 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.020350 Performance: 304.352 ns/day 0.079 hours/ns 35.226 steps/s 2023-02-14 15:06:53,288 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 5200 129.35 -16405 14177 -30582 -30582 0.46433 0.43855 -0.061377 15864 2023-02-14 15:06:55,352 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020352 Performance: 304.360 ns/day 0.079 hours/ns 35.227 steps/s 2023-02-14 15:06:56,045 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52100 5210 131.09 -16202 14368 -30570 -30570 0.46551 0.44021 -0.060956 15893 2023-02-14 15:06:58,171 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020424 Performance: 304.364 ns/day 0.079 hours/ns 35.227 steps/s 2023-02-14 15:06:58,818 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52200 5220 131.09 -15991 14367 -30358 -30358 0.46441 0.44166 -0.061127 15950 2023-02-14 15:07:01,007 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020312 Performance: 304.365 ns/day 0.079 hours/ns 35.227 steps/s 2023-02-14 15:07:01,557 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52300 5230 129.69 -16258 14214 -30472 -30472 0.46707 0.44262 -0.06037 15956 2023-02-14 15:07:03,760 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020639 Performance: 304.382 ns/day 0.079 hours/ns 35.229 steps/s 2023-02-14 15:07:04,421 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52400 5240 128.49 -16448 14082 -30530 -30530 0.46702 0.44465 -0.061127 15994 2023-02-14 15:07:06,636 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020485 Performance: 304.375 ns/day 0.079 hours/ns 35.229 steps/s 2023-02-14 15:07:07,427 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 5250 129.75 -16615 14220 -30835 -30835 0.46809 0.4458 -0.060599 16043 2023-02-14 15:07:09,453 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.020433 Performance: 304.379 ns/day 0.079 hours/ns 35.229 steps/s 2023-02-14 15:07:10,127 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52600 5260 129.92 -16291 14239 -30530 -30530 0.46966 0.44757 -0.060208 16067 2023-02-14 15:07:12,178 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020376 Performance: 304.402 ns/day 0.079 hours/ns 35.232 steps/s 2023-02-14 15:07:12,850 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52700 5270 128.4 -16459 14073 -30532 -30532 0.47119 0.44804 -0.05957 16103 2023-02-14 15:07:14,907 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.020590 Performance: 304.424 ns/day 0.079 hours/ns 35.234 steps/s 2023-02-14 15:07:15,349 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52800 5280 129.88 -16261 14235 -30497 -30497 0.47146 0.44853 -0.060041 16153 2023-02-14 15:07:17,631 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.020222 Performance: 304.448 ns/day 0.079 hours/ns 35.237 steps/s 2023-02-14 15:07:18,335 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52900 5290 130.75 -16343 14330 -30673 -30673 0.47231 0.45009 -0.059489 16181 2023-02-14 15:07:20,360 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.020472 Performance: 304.470 ns/day 0.079 hours/ns 35.240 steps/s 2023-02-14 15:07:20,944 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 5300 128.97 -16054 14135 -30189 -30189 0.47252 0.45054 -0.059222 16213 2023-02-14 15:07:23,425 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.021667 Performance: 304.424 ns/day 0.079 hours/ns 35.234 steps/s 2023-02-14 15:07:29,902 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53100 5310 131.09 -16344 14368 -30712 -30712 0.47229 0.45134 -0.059156 16233 2023-02-14 15:07:32,124 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020473 Performance: 303.247 ns/day 0.079 hours/ns 35.098 steps/s 2023-02-14 15:07:33,057 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53200 5320 128.81 -16556 14118 -30674 -30674 0.4717 0.45253 -0.059794 16263 2023-02-14 15:07:35,114 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020520 Performance: 303.219 ns/day 0.079 hours/ns 35.095 steps/s 2023-02-14 15:07:36,093 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 5330 130.9 -16319 14347 -30666 -30666 0.47264 0.45477 -0.059825 16288 2023-02-14 15:07:38,120 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020372 Performance: 303.187 ns/day 0.079 hours/ns 35.091 steps/s 2023-02-14 15:07:39,013 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53400 5340 130.34 -16145 14285 -30431 -30431 0.47435 0.45625 -0.059441 16311 2023-02-14 15:07:41,037 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.020618 Performance: 303.174 ns/day 0.079 hours/ns 35.090 steps/s 2023-02-14 15:07:41,697 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 5350 127.78 -16284 14005 -30289 -30289 0.47626 0.45751 -0.059046 16349 2023-02-14 15:07:43,735 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020559 Performance: 303.204 ns/day 0.079 hours/ns 35.093 steps/s 2023-02-14 15:07:44,491 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53600 5360 130.78 -16038 14334 -30372 -30372 0.47747 0.46006 -0.05887 16375 2023-02-14 15:07:46,514 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020345 Performance: 303.218 ns/day 0.079 hours/ns 35.095 steps/s 2023-02-14 15:07:46,949 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53700 5370 128.72 -16226 14108 -30334 -30334 0.47831 0.46109 -0.06027 16408 2023-02-14 15:07:49,277 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020460 Performance: 303.235 ns/day 0.079 hours/ns 35.097 steps/s 2023-02-14 15:07:50,820 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53800 5380 131.24 -16169 14384 -30554 -30554 0.47924 0.46182 -0.060784 16409 2023-02-14 15:07:53,049 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.020538 Performance: 303.053 ns/day 0.079 hours/ns 35.076 steps/s 2023-02-14 15:07:53,926 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53900 5390 131.85 -16167 14451 -30618 -30618 0.48003 0.46338 -0.060422 16446 2023-02-14 15:07:56,052 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.020313 Performance: 303.023 ns/day 0.079 hours/ns 35.072 steps/s 2023-02-14 15:07:56,812 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 5400 130.5 -16180 14303 -30483 -30483 0.48092 0.46547 -0.060461 16493 2023-02-14 15:07:58,848 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020352 Performance: 303.034 ns/day 0.079 hours/ns 35.073 steps/s 2023-02-14 15:07:59,611 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54100 5410 128.38 -16602 14071 -30672 -30672 0.48176 0.46552 -0.060013 16506 2023-02-14 15:08:01,630 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020243 Performance: 303.048 ns/day 0.079 hours/ns 35.075 steps/s 2023-02-14 15:08:02,043 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54200 5420 129.31 -16491 14172 -30664 -30664 0.48378 0.46715 -0.060118 16543 2023-02-14 15:08:04,349 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020308 Performance: 303.073 ns/day 0.079 hours/ns 35.078 steps/s 2023-02-14 15:08:05,086 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54300 5430 129.72 -16363 14218 -30581 -30581 0.48463 0.4681 -0.060765 16568 2023-02-14 15:08:07,131 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.020440 Performance: 303.087 ns/day 0.079 hours/ns 35.080 steps/s 2023-02-14 15:08:07,791 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54400 5440 130.42 -16088 14295 -30382 -30382 0.4854 0.46986 -0.060556 16611 2023-02-14 15:08:09,848 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.020458 Performance: 303.113 ns/day 0.079 hours/ns 35.083 steps/s 2023-02-14 15:08:10,542 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 5450 128.4 -16355 14073 -30428 -30428 0.48648 0.46948 -0.06187 16639 2023-02-14 15:08:12,566 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020438 Performance: 303.139 ns/day 0.079 hours/ns 35.086 steps/s 2023-02-14 15:08:13,232 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54600 5460 128.06 -16573 14036 -30609 -30609 0.48647 0.47031 -0.061794 16661 2023-02-14 15:08:15,322 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020288 Performance: 303.157 ns/day 0.079 hours/ns 35.088 steps/s 2023-02-14 15:08:15,861 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54700 5470 130.74 -16201 14329 -30530 -30530 0.48725 0.47173 -0.062651 16683 2023-02-14 15:08:18,020 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.020572 Performance: 303.187 ns/day 0.079 hours/ns 35.091 steps/s 2023-02-14 15:08:19,048 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54800 5480 127.58 -16663 13983 -30646 -30646 0.48738 0.47178 -0.061965 16709 2023-02-14 15:08:21,070 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.020359 Performance: 303.148 ns/day 0.079 hours/ns 35.087 steps/s 2023-02-14 15:08:21,716 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54900 5490 130.1 -16393 14259 -30653 -30653 0.48683 0.47347 -0.061375 16748 2023-02-14 15:08:23,822 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020567 Performance: 303.167 ns/day 0.079 hours/ns 35.089 steps/s 2023-02-14 15:08:24,538 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 5500 128.18 -16475 14049 -30524 -30524 0.48738 0.47469 -0.062232 16780 2023-02-14 15:08:26,593 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.020304 Performance: 303.182 ns/day 0.079 hours/ns 35.091 steps/s 2023-02-14 15:08:27,151 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55100 5510 129.92 -16412 14239 -30651 -30651 0.48729 0.47529 -0.06088 16799 2023-02-14 15:08:29,340 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.020199 Performance: 303.202 ns/day 0.079 hours/ns 35.093 steps/s 2023-02-14 15:08:29,920 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55200 5520 131.08 -15801 14367 -30168 -30168 0.48968 0.47565 -0.060575 16862 2023-02-14 15:08:32,065 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020310 Performance: 303.226 ns/day 0.079 hours/ns 35.096 steps/s 2023-02-14 15:08:32,600 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55300 5530 130.7 -16290 14325 -30615 -30615 0.49096 0.47622 -0.060994 16869 2023-02-14 15:08:34,768 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020487 Performance: 303.254 ns/day 0.079 hours/ns 35.099 steps/s 2023-02-14 15:08:35,292 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55400 5540 131.16 -16164 14376 -30539 -30539 0.49268 0.47592 -0.060661 16890 2023-02-14 15:08:37,547 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020346 Performance: 303.267 ns/day 0.079 hours/ns 35.100 steps/s 2023-02-14 15:08:38,180 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 5550 131.44 -16071 14406 -30477 -30477 0.49306 0.47808 -0.060727 16909 2023-02-14 15:08:40,319 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020424 Performance: 303.282 ns/day 0.079 hours/ns 35.102 steps/s 2023-02-14 15:08:40,891 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55600 5560 129.62 -16071 14207 -30277 -30277 0.49414 0.47953 -0.060899 16961 2023-02-14 15:08:43,033 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020413 Performance: 303.308 ns/day 0.079 hours/ns 35.105 steps/s 2023-02-14 15:08:43,501 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55700 5570 130.88 -16265 14344 -30610 -30610 0.49511 0.48087 -0.06187 16986 2023-02-14 15:08:45,836 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.020758 Performance: 303.317 ns/day 0.079 hours/ns 35.106 steps/s 2023-02-14 15:08:46,527 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55800 5580 128.07 -16568 14036 -30604 -30604 0.49549 0.48106 -0.062251 17020 2023-02-14 15:08:48,581 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020470 Performance: 303.336 ns/day 0.079 hours/ns 35.108 steps/s 2023-02-14 15:08:49,290 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55900 5590 131.74 -15958 14438 -30397 -30397 0.49647 0.48168 -0.060727 17059 2023-02-14 15:08:51,318 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020478 Performance: 303.358 ns/day 0.079 hours/ns 35.111 steps/s 2023-02-14 15:08:51,971 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 5600 129 -16472 14138 -30610 -30610 0.49673 0.48101 -0.06107 17044 2023-02-14 15:08:54,027 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020447 Performance: 303.384 ns/day 0.079 hours/ns 35.114 steps/s 2023-02-14 15:08:54,792 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56100 5610 130.95 -16025 14352 -30377 -30377 0.49753 0.4814 -0.061137 17115 2023-02-14 15:08:56,823 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020308 Performance: 303.394 ns/day 0.079 hours/ns 35.115 steps/s 2023-02-14 15:08:57,356 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56200 5620 130.47 -16356 14300 -30655 -30655 0.4969 0.48097 -0.060994 17131 2023-02-14 15:08:59,528 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020374 Performance: 303.421 ns/day 0.079 hours/ns 35.118 steps/s 2023-02-14 15:08:59,982 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56300 5630 131.32 -16132 14393 -30525 -30525 0.49816 0.48181 -0.060727 17161 2023-02-14 15:09:02,297 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020466 Performance: 303.436 ns/day 0.079 hours/ns 35.120 steps/s 2023-02-14 15:09:03,004 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56400 5640 129.77 -16298 14223 -30521 -30521 0.49942 0.48231 -0.062099 17182 2023-02-14 15:09:05,045 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020407 Performance: 303.454 ns/day 0.079 hours/ns 35.122 steps/s 2023-02-14 15:09:05,545 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 5650 131.39 -16070 14401 -30471 -30471 0.49944 0.48338 -0.061584 17246 2023-02-14 15:09:07,774 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.020354 Performance: 303.477 ns/day 0.079 hours/ns 35.125 steps/s 2023-02-14 15:09:08,432 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56600 5660 130.42 -16140 14294 -30435 -30435 0.50071 0.48384 -0.063623 17267 2023-02-14 15:09:10,474 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.020449 Performance: 303.504 ns/day 0.079 hours/ns 35.128 steps/s 2023-02-14 15:09:11,164 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56700 5670 130.98 -16140 14355 -30495 -30495 0.50113 0.48483 -0.062837 17289 2023-02-14 15:09:13,184 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020327 Performance: 303.530 ns/day 0.079 hours/ns 35.131 steps/s 2023-02-14 15:09:13,854 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56800 5680 130.61 -16282 14315 -30598 -30598 0.50251 0.48734 -0.064004 17330 2023-02-14 15:09:15,881 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020351 Performance: 303.558 ns/day 0.079 hours/ns 35.134 steps/s 2023-02-14 15:09:16,508 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56900 5690 131.59 -16144 14422 -30566 -30566 0.505 0.48843 -0.064499 17353 2023-02-14 15:09:18,554 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020324 Performance: 303.590 ns/day 0.079 hours/ns 35.138 steps/s 2023-02-14 15:09:19,145 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 5700 130.45 -16298 14298 -30595 -30595 0.50643 0.48902 -0.065032 17372 2023-02-14 15:09:21,189 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.020318 Performance: 303.630 ns/day 0.079 hours/ns 35.142 steps/s 2023-02-14 15:09:21,601 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57100 5710 128.6 -16671 14095 -30766 -30766 0.50824 0.49005 -0.064651 17426 2023-02-14 15:09:23,928 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020479 Performance: 303.650 ns/day 0.079 hours/ns 35.145 steps/s 2023-02-14 15:09:24,424 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57200 5720 130.69 -16258 14324 -30581 -30581 0.50851 0.49013 -0.06507 17450 2023-02-14 15:09:26,604 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020320 Performance: 303.681 ns/day 0.079 hours/ns 35.148 steps/s 2023-02-14 15:09:27,235 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57300 5730 129.28 -16200 14169 -30370 -30370 0.51109 0.49001 -0.064042 17498 2023-02-14 15:09:29,269 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020966 Performance: 303.715 ns/day 0.079 hours/ns 35.152 steps/s 2023-02-14 15:09:29,948 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57400 5740 131 -16054 14358 -30411 -30411 0.51264 0.49062 -0.064308 17538 2023-02-14 15:09:31,970 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.020375 Performance: 303.741 ns/day 0.079 hours/ns 35.155 steps/s 2023-02-14 15:09:32,602 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 5750 128.88 -16471 14126 -30596 -30596 0.51468 0.49244 -0.064956 17562 2023-02-14 15:09:34,646 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.020399 Performance: 303.773 ns/day 0.079 hours/ns 35.159 steps/s 2023-02-14 15:09:35,269 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57600 5760 130.42 -16306 14294 -30600 -30600 0.51603 0.49313 -0.065889 17585 2023-02-14 15:09:37,425 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020444 Performance: 303.785 ns/day 0.079 hours/ns 35.160 steps/s 2023-02-14 15:09:38,039 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57700 5770 130.42 -16463 14294 -30757 -30757 0.51534 0.49408 -0.065623 17628 2023-02-14 15:09:40,077 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020427 Performance: 303.820 ns/day 0.079 hours/ns 35.164 steps/s 2023-02-14 15:09:40,620 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57800 5780 129.39 -16683 14181 -30864 -30864 0.51571 0.49405 -0.066099 17636 2023-02-14 15:09:42,754 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020347 Performance: 303.851 ns/day 0.079 hours/ns 35.168 steps/s 2023-02-14 15:09:43,417 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57900 5790 130.06 -16490 14254 -30745 -30745 0.51591 0.49591 -0.065556 17683 2023-02-14 15:09:45,450 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020539 Performance: 303.878 ns/day 0.079 hours/ns 35.171 steps/s 2023-02-14 15:09:45,922 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 5800 129.62 -16229 14207 -30436 -30436 0.51658 0.49687 -0.065451 17741 2023-02-14 15:09:48,104 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.020378 Performance: 303.913 ns/day 0.079 hours/ns 35.175 steps/s 2023-02-14 15:09:48,702 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 5810 129.7 -16318 14216 -30534 -30534 0.5188 0.49789 -0.066432 17763 2023-02-14 15:09:50,746 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020550 Performance: 303.950 ns/day 0.079 hours/ns 35.179 steps/s 2023-02-14 15:09:51,205 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58200 5820 131.23 -16159 14382 -30541 -30541 0.51961 0.49915 -0.067013 17802 2023-02-14 15:09:53,414 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.021899 Performance: 303.982 ns/day 0.079 hours/ns 35.183 steps/s 2023-02-14 15:09:54,024 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58300 5830 131.22 -16302 14382 -30684 -30684 0.52092 0.49911 -0.066632 17833 2023-02-14 15:09:56,064 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.020375 Performance: 304.017 ns/day 0.079 hours/ns 35.187 steps/s 2023-02-14 15:09:56,449 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58400 5840 130.9 -16245 14347 -30592 -30592 0.52247 0.49978 -0.066632 17840 2023-02-14 15:09:58,723 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.020467 Performance: 304.051 ns/day 0.079 hours/ns 35.191 steps/s 2023-02-14 15:09:59,314 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 5850 129.62 -16130 14206 -30337 -30337 0.52353 0.50023 -0.066347 17876 2023-02-14 15:10:01,342 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.020354 Performance: 304.091 ns/day 0.079 hours/ns 35.196 steps/s 2023-02-14 15:10:02,034 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58600 5860 128.05 -16333 14035 -30367 -30367 0.52449 0.50052 -0.066118 17892 2023-02-14 15:10:04,079 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020336 Performance: 304.110 ns/day 0.079 hours/ns 35.198 steps/s 2023-02-14 15:10:04,726 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58700 5870 134.06 -15719 14693 -30413 -30413 0.52405 0.50165 -0.066328 17931 2023-02-14 15:10:06,751 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020342 Performance: 304.141 ns/day 0.079 hours/ns 35.202 steps/s 2023-02-14 15:10:07,650 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58800 5880 128.45 -16449 14079 -30527 -30527 0.52456 0.50235 -0.065147 17970 2023-02-14 15:10:09,674 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020379 Performance: 304.126 ns/day 0.079 hours/ns 35.200 steps/s 2023-02-14 15:10:10,154 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58900 5890 131.79 -16193 14444 -30638 -30638 0.52597 0.50395 -0.065051 17996 2023-02-14 15:10:12,326 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020417 Performance: 304.160 ns/day 0.079 hours/ns 35.204 steps/s 2023-02-14 15:10:12,900 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 5900 130.74 -16272 14330 -30602 -30602 0.52544 0.50588 -0.065185 18030 2023-02-14 15:10:15,028 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020425 Performance: 304.186 ns/day 0.079 hours/ns 35.207 steps/s 2023-02-14 15:10:15,628 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59100 5910 128.82 -16362 14119 -30480 -30480 0.52685 0.50708 -0.066709 18079 2023-02-14 15:10:17,838 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.020474 Performance: 304.191 ns/day 0.079 hours/ns 35.207 steps/s 2023-02-14 15:10:18,427 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59200 5920 128.55 -16492 14090 -30581 -30581 0.52826 0.50881 -0.067013 18112 2023-02-14 15:10:20,458 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020528 Performance: 304.231 ns/day 0.079 hours/ns 35.212 steps/s 2023-02-14 15:10:21,159 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59300 5930 129.5 -16237 14193 -30430 -30430 0.52944 0.51031 -0.067813 18155 2023-02-14 15:10:23,186 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020328 Performance: 304.251 ns/day 0.079 hours/ns 35.214 steps/s 2023-02-14 15:10:23,732 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59400 5940 130.76 -16171 14331 -30502 -30502 0.52891 0.51035 -0.06787 18197 2023-02-14 15:10:25,889 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020321 Performance: 304.276 ns/day 0.079 hours/ns 35.217 steps/s 2023-02-14 15:10:26,239 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 5950 130.4 -16426 14292 -30718 -30718 0.53009 0.51183 -0.068309 18211 2023-02-14 15:10:28,513 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020297 Performance: 304.314 ns/day 0.079 hours/ns 35.222 steps/s 2023-02-14 15:10:29,160 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 5960 129.39 -16292 14182 -30474 -30474 0.53009 0.51279 -0.068104 18217 2023-02-14 15:10:31,203 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020578 Performance: 304.341 ns/day 0.079 hours/ns 35.225 steps/s 2023-02-14 15:10:31,821 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59700 5970 129.5 -16087 14193 -30280 -30280 0.53032 0.51397 -0.068537 18291 2023-02-14 15:10:33,875 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020284 Performance: 304.371 ns/day 0.079 hours/ns 35.228 steps/s 2023-02-14 15:10:34,347 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59800 5980 129.97 -16063 14244 -30308 -30308 0.53169 0.51311 -0.068975 18292 2023-02-14 15:10:36,561 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020282 Performance: 304.398 ns/day 0.079 hours/ns 35.231 steps/s 2023-02-14 15:10:37,234 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59900 5990 130.72 -15955 14327 -30282 -30282 0.53338 0.51496 -0.06888 18322 2023-02-14 15:10:39,280 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.022540 Performance: 304.420 ns/day 0.079 hours/ns 35.234 steps/s 2023-02-14 15:10:39,932 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 6000 129.94 -16049 14242 -30291 -30291 0.53432 0.51482 -0.07008 18365 2023-02-14 15:10:42,072 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020295 Performance: 304.428 ns/day 0.079 hours/ns 35.235 steps/s 2023-02-14 15:10:42,747 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60100 6010 129.62 -16469 14207 -30676 -30676 0.53516 0.51546 -0.070728 18393 2023-02-14 15:10:44,798 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.020479 Performance: 304.448 ns/day 0.079 hours/ns 35.237 steps/s 2023-02-14 15:10:45,501 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60200 6020 130.02 -16195 14250 -30445 -30445 0.5358 0.51614 -0.07009 18425 2023-02-14 15:10:47,623 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020349 Performance: 304.450 ns/day 0.079 hours/ns 35.237 steps/s 2023-02-14 15:10:48,389 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 6030 129.64 -16278 14208 -30486 -30486 0.53672 0.51639 -0.071014 18434 2023-02-14 15:10:50,463 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.020344 Performance: 304.450 ns/day 0.079 hours/ns 35.237 steps/s 2023-02-14 15:10:51,156 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60400 6040 129.98 -16371 14246 -30617 -30617 0.53793 0.5175 -0.070861 18464 2023-02-14 15:10:53,249 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020458 Performance: 304.459 ns/day 0.079 hours/ns 35.238 steps/s 2023-02-14 15:10:53,806 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 6050 130.55 -16264 14308 -30572 -30572 0.53794 0.51852 -0.070537 18480 2023-02-14 15:10:55,962 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020509 Performance: 304.481 ns/day 0.079 hours/ns 35.241 steps/s 2023-02-14 15:10:56,690 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60600 6060 131.38 -16361 14399 -30760 -30760 0.53886 0.51864 -0.070471 18498 2023-02-14 15:10:58,735 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020514 Performance: 304.493 ns/day 0.079 hours/ns 35.242 steps/s 2023-02-14 15:10:59,474 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60700 6070 128.84 -16615 14121 -30736 -30736 0.54133 0.5187 -0.069966 18521 2023-02-14 15:11:02,032 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020319 Performance: 304.412 ns/day 0.079 hours/ns 35.233 steps/s 2023-02-14 15:11:02,569 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60800 6080 129.74 -16521 14220 -30741 -30741 0.54197 0.51915 -0.07029 18559 2023-02-14 15:11:05,018 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020560 Performance: 304.385 ns/day 0.079 hours/ns 35.230 steps/s 2023-02-14 15:11:05,788 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60900 6090 130.95 -16391 14352 -30743 -30743 0.54318 0.52066 -0.069452 18595 2023-02-14 15:11:08,805 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.020418 Performance: 304.219 ns/day 0.079 hours/ns 35.211 steps/s 2023-02-14 15:11:09,317 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 6100 129.91 -16616 14239 -30855 -30855 0.54597 0.52201 -0.070118 18620 2023-02-14 15:11:11,453 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.020432 Performance: 304.253 ns/day 0.079 hours/ns 35.214 steps/s 2023-02-14 15:11:12,013 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61100 6110 129.63 -16402 14207 -30609 -30609 0.54648 0.52335 -0.070023 18636 2023-02-14 15:11:14,267 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.020350 Performance: 304.257 ns/day 0.079 hours/ns 35.215 steps/s 2023-02-14 15:11:15,129 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61200 6120 129.24 -16427 14165 -30591 -30591 0.54776 0.52361 -0.070023 18672 2023-02-14 15:11:17,150 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020471 Performance: 304.249 ns/day 0.079 hours/ns 35.214 steps/s 2023-02-14 15:11:17,792 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61300 6130 131.45 -16145 14407 -30553 -30553 0.54887 0.52496 -0.070561 18708 2023-02-14 15:11:19,844 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020404 Performance: 304.275 ns/day 0.079 hours/ns 35.217 steps/s 2023-02-14 15:11:20,651 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61400 6140 129.28 -16473 14169 -30642 -30642 0.54866 0.52696 -0.07048 18718 2023-02-14 15:11:22,670 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.020385 Performance: 304.277 ns/day 0.079 hours/ns 35.217 steps/s 2023-02-14 15:11:23,345 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 6150 128.17 -16699 14048 -30747 -30747 0.55066 0.52783 -0.071604 18741 2023-02-14 15:11:25,417 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.020495 Performance: 304.293 ns/day 0.079 hours/ns 35.219 steps/s 2023-02-14 15:11:26,139 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61600 6160 129.99 -16153 14247 -30401 -30401 0.55104 0.52872 -0.073109 18788 2023-02-14 15:11:28,195 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020246 Performance: 304.304 ns/day 0.079 hours/ns 35.220 steps/s 2023-02-14 15:11:28,850 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61700 6170 129.84 -16239 14230 -30469 -30469 0.55243 0.53017 -0.073985 18810 2023-02-14 15:11:30,889 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020366 Performance: 304.329 ns/day 0.079 hours/ns 35.223 steps/s 2023-02-14 15:11:31,496 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61800 6180 128.7 -16261 14106 -30367 -30367 0.55319 0.53123 -0.075204 18853 2023-02-14 15:11:33,568 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.021971 Performance: 304.357 ns/day 0.079 hours/ns 35.226 steps/s 2023-02-14 15:11:34,051 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61900 6190 130.07 -16406 14256 -30663 -30663 0.55354 0.53153 -0.074423 18889 2023-02-14 15:11:36,244 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020201 Performance: 304.385 ns/day 0.079 hours/ns 35.230 steps/s 2023-02-14 15:11:36,842 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 6200 131.84 -16167 14450 -30617 -30617 0.555 0.53258 -0.074154 18911 2023-02-14 15:11:39,020 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.020306 Performance: 304.396 ns/day 0.079 hours/ns 35.231 steps/s 2023-02-14 15:11:39,778 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62100 6210 130.53 -16624 14307 -30931 -30931 0.55496 0.53233 -0.073471 18918 2023-02-14 15:11:41,817 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020375 Performance: 304.403 ns/day 0.079 hours/ns 35.232 steps/s 2023-02-14 15:11:42,490 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62200 6220 128.98 -16478 14136 -30615 -30615 0.55653 0.53353 -0.074423 18992 2023-02-14 15:11:44,545 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020401 Performance: 304.422 ns/day 0.079 hours/ns 35.234 steps/s 2023-02-14 15:11:45,218 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62300 6230 129.5 -16416 14193 -30609 -30609 0.55723 0.5355 -0.074309 19037 2023-02-14 15:11:47,246 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.020340 Performance: 304.446 ns/day 0.079 hours/ns 35.237 steps/s 2023-02-14 15:11:47,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62400 6240 131.31 -16224 14392 -30616 -30616 0.55912 0.53618 -0.073547 19078 2023-02-14 15:11:50,011 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.020351 Performance: 304.458 ns/day 0.079 hours/ns 35.238 steps/s 2023-02-14 15:11:50,634 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 6250 129.55 -16326 14199 -30526 -30526 0.55933 0.53769 -0.073652 19082 2023-02-14 15:11:52,690 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.020397 Performance: 304.485 ns/day 0.079 hours/ns 35.241 steps/s 2023-02-14 15:11:53,210 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62600 6260 129.49 -16251 14192 -30443 -30443 0.56228 0.53947 -0.07469 19131 2023-02-14 15:11:55,423 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.020343 Performance: 304.503 ns/day 0.079 hours/ns 35.243 steps/s 2023-02-14 15:11:55,923 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62700 6270 129.35 -16215 14177 -30392 -30392 0.56069 0.54075 -0.07488 19159 2023-02-14 15:11:58,158 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020501 Performance: 304.521 ns/day 0.079 hours/ns 35.245 steps/s 2023-02-14 15:11:58,870 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62800 6280 131.82 -16018 14447 -30465 -30465 0.5626 0.54283 -0.074328 19191 2023-02-14 15:12:00,963 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020535 Performance: 304.526 ns/day 0.079 hours/ns 35.246 steps/s 2023-02-14 15:12:01,658 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62900 6290 129.79 -16042 14225 -30267 -30267 0.56298 0.54309 -0.074542 19225 2023-02-14 15:12:03,717 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020251 Performance: 304.540 ns/day 0.079 hours/ns 35.248 steps/s 2023-02-14 15:12:04,395 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 6300 128.66 -16441 14101 -30542 -30542 0.56436 0.54382 -0.074204 19241 2023-02-14 15:12:06,476 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020386 Performance: 304.554 ns/day 0.079 hours/ns 35.249 steps/s 2023-02-14 15:12:07,193 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63100 6310 130.99 -16265 14357 -30622 -30622 0.56537 0.54349 -0.076347 19290 2023-02-14 15:12:09,265 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.020455 Performance: 304.562 ns/day 0.079 hours/ns 35.250 steps/s 2023-02-14 15:12:09,685 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63200 6320 130.89 -16034 14346 -30380 -30380 0.56563 0.54578 -0.075376 19312 2023-02-14 15:12:12,117 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.020290 Performance: 304.559 ns/day 0.079 hours/ns 35.250 steps/s 2023-02-14 15:12:12,834 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63300 6330 127.62 -16504 13987 -30491 -30491 0.56556 0.54602 -0.076042 19339 2023-02-14 15:12:14,892 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.020446 Performance: 304.570 ns/day 0.079 hours/ns 35.251 steps/s 2023-02-14 15:12:15,592 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63400 6340 130.88 -16241 14345 -30586 -30586 0.56575 0.54538 -0.07549 19349 2023-02-14 15:12:17,652 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020399 Performance: 304.583 ns/day 0.079 hours/ns 35.253 steps/s 2023-02-14 15:12:22,623 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 6350 127.84 -16744 14012 -30756 -30756 0.5674 0.5454 -0.075719 19389 2023-02-14 15:12:24,789 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020390 Performance: 303.858 ns/day 0.079 hours/ns 35.169 steps/s 2023-02-14 15:12:25,697 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63600 6360 129.28 -16686 14170 -30856 -30856 0.56794 0.54569 -0.075814 19393 2023-02-14 15:12:27,771 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.024144 Performance: 303.835 ns/day 0.079 hours/ns 35.166 steps/s 2023-02-14 15:12:28,415 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63700 6370 128.82 -16963 14119 -31082 -31082 0.56826 0.54626 -0.075509 19435 2023-02-14 15:12:30,633 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020358 Performance: 303.832 ns/day 0.079 hours/ns 35.166 steps/s 2023-02-14 15:12:31,274 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63800 6380 129.17 -16397 14157 -30553 -30553 0.56963 0.54677 -0.075661 19485 2023-02-14 15:12:33,347 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.021730 Performance: 303.854 ns/day 0.079 hours/ns 35.168 steps/s 2023-02-14 15:12:34,037 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63900 6390 130.66 -16235 14321 -30556 -30556 0.57032 0.54672 -0.074957 19526 2023-02-14 15:12:36,104 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020274 Performance: 303.868 ns/day 0.079 hours/ns 35.170 steps/s 2023-02-14 15:12:36,937 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 6400 131.56 -16140 14420 -30559 -30559 0.57148 0.54733 -0.07389 19554 2023-02-14 15:12:38,971 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020393 Performance: 303.864 ns/day 0.079 hours/ns 35.169 steps/s 2023-02-14 15:12:39,913 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64100 6410 127.89 -16470 14017 -30487 -30487 0.57198 0.54742 -0.07349 19575 2023-02-14 15:12:41,949 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020460 Performance: 303.842 ns/day 0.079 hours/ns 35.167 steps/s 2023-02-14 15:12:42,726 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64200 6420 129.31 -16373 14172 -30546 -30546 0.57331 0.54853 -0.072861 19586 2023-02-14 15:12:44,776 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020397 Performance: 303.845 ns/day 0.079 hours/ns 35.167 steps/s 2023-02-14 15:12:45,225 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64300 6430 130.79 -16326 14335 -30661 -30661 0.57473 0.55105 -0.072385 19618 2023-02-14 15:12:47,673 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.020510 Performance: 303.836 ns/day 0.079 hours/ns 35.166 steps/s 2023-02-14 15:12:48,437 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64400 6440 130.96 -16214 14353 -30567 -30567 0.57565 0.55277 -0.072423 19649 2023-02-14 15:12:50,524 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020382 Performance: 303.835 ns/day 0.079 hours/ns 35.166 steps/s 2023-02-14 15:12:51,530 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 6450 129.63 -16447 14207 -30655 -30655 0.57673 0.55336 -0.073433 19686 2023-02-14 15:12:53,582 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.020461 Performance: 303.799 ns/day 0.079 hours/ns 35.162 steps/s 2023-02-14 15:12:54,330 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64600 6460 130.84 -16586 14340 -30926 -30926 0.57756 0.55439 -0.073204 19730 2023-02-14 15:12:56,495 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020359 Performance: 303.788 ns/day 0.079 hours/ns 35.161 steps/s 2023-02-14 15:12:57,237 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64700 6470 130.08 -16587 14257 -30845 -30845 0.57855 0.55456 -0.07349 19733 2023-02-14 15:12:59,277 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020521 Performance: 303.798 ns/day 0.079 hours/ns 35.162 steps/s 2023-02-14 15:13:00,049 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64800 6480 128.93 -16500 14131 -30631 -30631 0.57963 0.55626 -0.073985 19777 2023-02-14 15:13:02,092 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020217 Performance: 303.803 ns/day 0.079 hours/ns 35.162 steps/s 2023-02-14 15:13:02,767 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64900 6490 131.15 -16102 14374 -30477 -30477 0.58045 0.55744 -0.074452 19798 2023-02-14 15:13:04,823 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020276 Performance: 303.821 ns/day 0.079 hours/ns 35.164 steps/s 2023-02-14 15:13:05,453 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 6500 128.99 -16370 14138 -30507 -30507 0.58031 0.55704 -0.075833 19847 2023-02-14 15:13:07,574 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.020411 Performance: 303.837 ns/day 0.079 hours/ns 35.166 steps/s 2023-02-14 15:13:08,265 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65100 6510 129.28 -16375 14169 -30545 -30545 0.58147 0.55771 -0.076461 19860 2023-02-14 15:13:10,309 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020446 Performance: 303.854 ns/day 0.079 hours/ns 35.168 steps/s 2023-02-14 15:13:10,992 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 6520 131.52 -16184 14415 -30599 -30599 0.5822 0.55839 -0.077814 19863 2023-02-14 15:13:13,021 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.020362 Performance: 303.876 ns/day 0.079 hours/ns 35.171 steps/s 2023-02-14 15:13:13,700 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65300 6530 130.96 -16236 14353 -30590 -30590 0.58182 0.55946 -0.078709 19910 2023-02-14 15:13:15,722 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.020344 Performance: 303.899 ns/day 0.079 hours/ns 35.174 steps/s 2023-02-14 15:13:16,412 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 6540 131.45 -15885 14407 -30291 -30291 0.58264 0.56001 -0.078738 19943 2023-02-14 15:13:18,436 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.021253 Performance: 303.920 ns/day 0.079 hours/ns 35.176 steps/s 2023-02-14 15:13:19,515 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 6550 129.53 -15952 14197 -30149 -30149 0.58205 0.56182 -0.079276 19960 2023-02-14 15:13:21,551 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020361 Performance: 303.876 ns/day 0.079 hours/ns 35.171 steps/s 2023-02-14 15:13:22,076 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65600 6560 127.98 -16310 14026 -30336 -30336 0.58245 0.56304 -0.080576 19998 2023-02-14 15:13:24,295 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020302 Performance: 303.892 ns/day 0.079 hours/ns 35.173 steps/s 2023-02-14 15:13:24,995 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65700 6570 130.57 -16056 14311 -30367 -30367 0.58228 0.56369 -0.079471 19995 2023-02-14 15:13:27,021 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020316 Performance: 303.911 ns/day 0.079 hours/ns 35.175 steps/s 2023-02-14 15:13:27,754 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65800 6580 133.63 -15562 14646 -30208 -30208 0.58379 0.56544 -0.078738 20037 2023-02-14 15:13:29,778 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020354 Performance: 303.925 ns/day 0.079 hours/ns 35.176 steps/s 2023-02-14 15:13:30,452 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65900 6590 132.55 -16015 14528 -30543 -30543 0.58426 0.56609 -0.078652 20046 2023-02-14 15:13:32,564 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020225 Performance: 303.934 ns/day 0.079 hours/ns 35.178 steps/s 2023-02-14 15:13:33,252 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 6600 130.92 -16364 14349 -30713 -30713 0.58316 0.56638 -0.079776 20094 2023-02-14 15:13:35,300 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020275 Performance: 303.951 ns/day 0.079 hours/ns 35.180 steps/s 2023-02-14 15:13:35,948 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66100 6610 130.18 -16553 14268 -30821 -30821 0.58361 0.56716 -0.077528 20108 2023-02-14 15:13:38,156 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.020511 Performance: 303.949 ns/day 0.079 hours/ns 35.179 steps/s 2023-02-14 15:13:38,891 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66200 6620 129.35 -16547 14176 -30724 -30724 0.58457 0.56751 -0.077776 20136 2023-02-14 15:13:40,912 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020300 Performance: 303.963 ns/day 0.079 hours/ns 35.181 steps/s 2023-02-14 15:13:41,659 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66300 6630 129.65 -16293 14210 -30503 -30503 0.58537 0.56721 -0.07669 20159 2023-02-14 15:13:43,705 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.020308 Performance: 303.971 ns/day 0.079 hours/ns 35.182 steps/s 2023-02-14 15:13:44,289 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66400 6640 129.62 -16253 14206 -30459 -30459 0.58748 0.56773 -0.0773 20200 2023-02-14 15:13:46,492 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020256 Performance: 303.980 ns/day 0.079 hours/ns 35.183 steps/s 2023-02-14 15:13:47,379 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 6650 130.17 -16389 14267 -30656 -30656 0.58853 0.56862 -0.077357 20231 2023-02-14 15:13:49,531 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020340 Performance: 303.948 ns/day 0.079 hours/ns 35.179 steps/s 2023-02-14 15:13:50,264 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66600 6660 131.04 -16192 14363 -30555 -30555 0.58862 0.57092 -0.077576 20256 2023-02-14 15:13:52,305 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.020465 Performance: 303.959 ns/day 0.079 hours/ns 35.180 steps/s 2023-02-14 15:13:52,960 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66700 6670 130.35 -16438 14287 -30724 -30724 0.5902 0.57271 -0.079385 20283 2023-02-14 15:13:55,015 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020368 Performance: 303.981 ns/day 0.079 hours/ns 35.183 steps/s 2023-02-14 15:13:55,581 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66800 6680 130.08 -16459 14257 -30716 -30716 0.59097 0.57327 -0.080081 20320 2023-02-14 15:13:57,696 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.020389 Performance: 304.006 ns/day 0.079 hours/ns 35.186 steps/s 2023-02-14 15:13:58,335 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66900 6690 132 -16067 14467 -30534 -30534 0.5924 0.57405 -0.080538 20322 2023-02-14 15:14:00,390 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020368 Performance: 304.030 ns/day 0.079 hours/ns 35.189 steps/s 2023-02-14 15:14:00,909 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 6700 130.74 -16365 14329 -30694 -30694 0.59382 0.5745 -0.079385 20352 2023-02-14 15:14:03,065 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020211 Performance: 304.057 ns/day 0.079 hours/ns 35.192 steps/s 2023-02-14 15:14:03,831 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67100 6710 128.03 -16669 14032 -30701 -30701 0.59577 0.57527 -0.079547 20393 2023-02-14 15:14:05,866 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.020383 Performance: 304.063 ns/day 0.079 hours/ns 35.193 steps/s 2023-02-14 15:14:06,464 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67200 6720 129.53 -16471 14197 -30667 -30667 0.59632 0.57687 -0.079928 20414 2023-02-14 15:14:08,589 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.020305 Performance: 304.082 ns/day 0.079 hours/ns 35.195 steps/s 2023-02-14 15:14:09,194 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67300 6730 130.21 -16237 14271 -30507 -30507 0.59681 0.57875 -0.081014 20429 2023-02-14 15:14:11,276 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.020385 Performance: 304.106 ns/day 0.079 hours/ns 35.198 steps/s 2023-02-14 15:14:11,798 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67400 6740 129.68 -16263 14213 -30476 -30476 0.59881 0.58015 -0.080824 20473 2023-02-14 15:14:14,034 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.020503 Performance: 304.120 ns/day 0.079 hours/ns 35.199 steps/s 2023-02-14 15:14:14,693 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 6750 129.23 -16279 14164 -30444 -30444 0.59916 0.58057 -0.081605 20489 2023-02-14 15:14:16,836 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020435 Performance: 304.126 ns/day 0.079 hours/ns 35.200 steps/s 2023-02-14 15:14:17,578 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 6760 131.29 -16153 14390 -30543 -30543 0.60232 0.58154 -0.083243 20528 2023-02-14 15:14:19,604 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020335 Performance: 304.137 ns/day 0.079 hours/ns 35.201 steps/s 2023-02-14 15:14:20,327 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67700 6770 131.17 -16021 14376 -30397 -30397 0.60358 0.58329 -0.084576 20563 2023-02-14 15:14:22,345 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020432 Performance: 304.153 ns/day 0.079 hours/ns 35.203 steps/s 2023-02-14 15:14:22,898 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 6780 129.92 -15969 14239 -30208 -30208 0.60422 0.58319 -0.08471 20614 2023-02-14 15:14:25,058 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020165 Performance: 304.173 ns/day 0.079 hours/ns 35.205 steps/s 2023-02-14 15:14:25,733 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67900 6790 129.44 -16224 14187 -30411 -30411 0.60396 0.58441 -0.085243 20634 2023-02-14 15:14:27,755 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.020377 Performance: 304.196 ns/day 0.079 hours/ns 35.208 steps/s 2023-02-14 15:14:28,462 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 6800 130.66 -15958 14320 -30278 -30278 0.60613 0.58497 -0.086481 20695 2023-02-14 15:14:30,505 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020474 Performance: 304.210 ns/day 0.079 hours/ns 35.209 steps/s 2023-02-14 15:14:31,083 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68100 6810 130.53 -16402 14306 -30708 -30708 0.60718 0.58674 -0.085567 20687 2023-02-14 15:14:33,185 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.020266 Performance: 304.235 ns/day 0.079 hours/ns 35.212 steps/s 2023-02-14 15:14:33,856 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68200 6820 129.83 -16521 14229 -30751 -30751 0.60845 0.58906 -0.084862 20733 2023-02-14 15:14:35,878 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.020404 Performance: 304.258 ns/day 0.079 hours/ns 35.215 steps/s 2023-02-14 15:14:36,509 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68300 6830 129.3 -16330 14172 -30502 -30502 0.60967 0.59005 -0.083957 20747 2023-02-14 15:14:38,533 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.020381 Performance: 304.287 ns/day 0.079 hours/ns 35.218 steps/s 2023-02-14 15:14:39,215 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68400 6840 130.08 -16392 14257 -30648 -30648 0.61065 0.59062 -0.083986 20772 2023-02-14 15:14:41,310 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.020357 Performance: 304.297 ns/day 0.079 hours/ns 35.220 steps/s 2023-02-14 15:14:41,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 6850 125.86 -16726 13794 -30521 -30521 0.61178 0.59108 -0.083852 20812 2023-02-14 15:14:44,040 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020428 Performance: 304.314 ns/day 0.079 hours/ns 35.222 steps/s 2023-02-14 15:14:44,585 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68600 6860 130.24 -16153 14274 -30428 -30428 0.61226 0.59104 -0.084271 20865 2023-02-14 15:14:46,787 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020270 Performance: 304.328 ns/day 0.079 hours/ns 35.223 steps/s 2023-02-14 15:14:47,794 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68700 6870 130.46 -15814 14298 -30112 -30112 0.61272 0.59127 -0.08409 20871 2023-02-14 15:14:49,816 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.020237 Performance: 304.299 ns/day 0.079 hours/ns 35.220 steps/s 2023-02-14 15:14:50,460 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68800 6880 129.62 -16262 14207 -30468 -30468 0.6137 0.59184 -0.084243 20878 2023-02-14 15:14:52,717 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.020270 Performance: 304.289 ns/day 0.079 hours/ns 35.219 steps/s 2023-02-14 15:14:53,179 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 6890 130.08 -16507 14257 -30764 -30764 0.61531 0.59287 -0.083471 20896 2023-02-14 15:14:55,539 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020377 Performance: 304.292 ns/day 0.079 hours/ns 35.219 steps/s 2023-02-14 15:14:56,040 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 6900 131.45 -16338 14407 -30744 -30744 0.61706 0.59262 -0.084814 20944 2023-02-14 15:14:58,213 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020444 Performance: 304.318 ns/day 0.079 hours/ns 35.222 steps/s 2023-02-14 15:14:58,911 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 6910 127.8 -16878 14007 -30885 -30885 0.61744 0.59352 -0.083776 20960 2023-02-14 15:15:00,954 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.020195 Performance: 304.333 ns/day 0.079 hours/ns 35.224 steps/s 2023-02-14 15:15:01,436 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69200 6920 131.04 -16445 14362 -30807 -30807 0.61876 0.59455 -0.085452 20999 2023-02-14 15:15:03,617 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020296 Performance: 304.360 ns/day 0.079 hours/ns 35.227 steps/s 2023-02-14 15:15:04,292 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69300 6930 128.6 -16377 14095 -30472 -30472 0.61867 0.59521 -0.086005 21038 2023-02-14 15:15:06,327 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.020558 Performance: 304.380 ns/day 0.079 hours/ns 35.229 steps/s 2023-02-14 15:15:07,077 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69400 6940 128.78 -16311 14115 -30426 -30426 0.61962 0.59546 -0.086252 21087 2023-02-14 15:15:09,240 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020341 Performance: 304.368 ns/day 0.079 hours/ns 35.228 steps/s 2023-02-14 15:15:11,068 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 6950 130.39 -16165 14291 -30457 -30457 0.62112 0.59647 -0.085414 21120 2023-02-14 15:15:13,326 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.023672 Performance: 304.176 ns/day 0.079 hours/ns 35.206 steps/s 2023-02-14 15:15:13,991 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69600 6960 128.48 -16610 14081 -30691 -30691 0.62255 0.59638 -0.086176 21150 2023-02-14 15:15:16,346 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.023780 Performance: 304.149 ns/day 0.079 hours/ns 35.202 steps/s 2023-02-14 15:15:16,879 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69700 6970 128.69 -16693 14105 -30798 -30798 0.62194 0.59666 -0.085872 21191 2023-02-14 15:15:19,182 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020259 Performance: 304.150 ns/day 0.079 hours/ns 35.202 steps/s 2023-02-14 15:15:20,082 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69800 6980 130.74 -16386 14330 -30715 -30715 0.62244 0.59638 -0.087026 21229 2023-02-14 15:15:22,120 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.020317 Performance: 304.135 ns/day 0.079 hours/ns 35.201 steps/s 2023-02-14 15:15:23,014 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69900 6990 129.97 -16420 14245 -30665 -30665 0.62284 0.59641 -0.087091 21237 2023-02-14 15:15:25,107 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020307 Performance: 304.112 ns/day 0.079 hours/ns 35.198 steps/s 2023-02-14 15:15:25,921 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 7000 130.15 -16276 14264 -30540 -30540 0.62369 0.59676 -0.086024 21257 2023-02-14 15:15:27,964 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020396 Performance: 304.110 ns/day 0.079 hours/ns 35.198 steps/s 2023-02-14 15:15:28,940 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 7010 130.73 -16261 14328 -30589 -30589 0.62527 0.59638 -0.086486 21300 2023-02-14 15:15:30,976 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020372 Performance: 304.084 ns/day 0.079 hours/ns 35.195 steps/s 2023-02-14 15:15:33,470 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70200 7020 129.04 -16345 14143 -30488 -30488 0.62541 0.59741 -0.08551 21350 2023-02-14 15:15:35,726 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.020516 Performance: 303.794 ns/day 0.079 hours/ns 35.161 steps/s 2023-02-14 15:15:36,479 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70300 7030 131.01 -16172 14359 -30531 -30531 0.62564 0.59805 -0.085872 21380 2023-02-14 15:15:38,502 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020347 Performance: 303.804 ns/day 0.079 hours/ns 35.162 steps/s 2023-02-14 15:15:40,791 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70400 7040 130.27 -16235 14278 -30514 -30514 0.62634 0.59889 -0.085872 21404 2023-02-14 15:15:42,811 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020446 Performance: 303.582 ns/day 0.079 hours/ns 35.137 steps/s 2023-02-14 15:15:43,313 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 7050 129.57 -16540 14201 -30741 -30741 0.62761 0.59945 -0.086043 21410 2023-02-14 15:15:45,491 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020388 Performance: 303.607 ns/day 0.079 hours/ns 35.140 steps/s 2023-02-14 15:15:46,164 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 7060 128.54 -16527 14088 -30615 -30615 0.62804 0.60053 -0.085262 21448 2023-02-14 15:15:48,179 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020264 Performance: 303.631 ns/day 0.079 hours/ns 35.142 steps/s 2023-02-14 15:15:48,851 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70700 7070 129.34 -16358 14175 -30533 -30533 0.63047 0.60158 -0.085491 21480 2023-02-14 15:15:50,874 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.020387 Performance: 303.654 ns/day 0.079 hours/ns 35.145 steps/s 2023-02-14 15:15:51,576 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70800 7080 130.91 -15968 14347 -30315 -30315 0.63196 0.60152 -0.085719 21538 2023-02-14 15:15:53,615 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020581 Performance: 303.669 ns/day 0.079 hours/ns 35.147 steps/s 2023-02-14 15:15:53,976 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70900 7090 128.36 -16286 14068 -30354 -30354 0.63192 0.60127 -0.086214 21550 2023-02-14 15:15:56,301 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.020353 Performance: 303.693 ns/day 0.079 hours/ns 35.150 steps/s 2023-02-14 15:15:56,942 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 7100 131.51 -15983 14414 -30396 -30396 0.63318 0.60095 -0.085605 21569 2023-02-14 15:15:58,966 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.020344 Performance: 303.720 ns/day 0.079 hours/ns 35.153 steps/s 2023-02-14 15:15:59,363 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71100 7110 129.76 -16242 14222 -30464 -30464 0.63402 0.60137 -0.085033 21614 2023-02-14 15:16:01,658 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020468 Performance: 303.743 ns/day 0.079 hours/ns 35.155 steps/s 2023-02-14 15:16:02,399 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71200 7120 129.5 -16192 14194 -30386 -30386 0.63463 0.60318 -0.086262 21640 2023-02-14 15:16:04,435 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020340 Performance: 303.753 ns/day 0.079 hours/ns 35.157 steps/s 2023-02-14 15:16:05,068 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71300 7130 130.17 -15984 14267 -30251 -30251 0.63333 0.60333 -0.086386 21671 2023-02-14 15:16:07,095 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020382 Performance: 303.781 ns/day 0.079 hours/ns 35.160 steps/s 2023-02-14 15:16:07,763 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71400 7140 130.12 -16153 14261 -30414 -30414 0.6349 0.60431 -0.087738 21698 2023-02-14 15:16:09,803 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020389 Performance: 303.801 ns/day 0.079 hours/ns 35.162 steps/s 2023-02-14 15:16:10,412 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 7150 129.8 -16416 14226 -30642 -30642 0.63573 0.60361 -0.0885 21720 2023-02-14 15:16:12,464 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020336 Performance: 303.829 ns/day 0.079 hours/ns 35.165 steps/s 2023-02-14 15:16:13,211 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71600 7160 131.09 -16179 14367 -30546 -30546 0.63738 0.60556 -0.088957 21766 2023-02-14 15:16:15,248 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020284 Performance: 303.837 ns/day 0.079 hours/ns 35.166 steps/s 2023-02-14 15:16:15,864 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71700 7170 129.75 -16641 14221 -30862 -30862 0.63632 0.60547 -0.088881 21763 2023-02-14 15:16:17,889 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020418 Performance: 303.868 ns/day 0.079 hours/ns 35.170 steps/s 2023-02-14 15:16:18,865 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71800 7180 130.03 -16319 14251 -30570 -30570 0.63796 0.60602 -0.088081 21809 2023-02-14 15:16:20,884 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020468 Performance: 303.845 ns/day 0.079 hours/ns 35.167 steps/s 2023-02-14 15:16:21,536 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71900 7190 130.77 -16023 14333 -30356 -30356 0.639 0.60621 -0.087929 21852 2023-02-14 15:16:23,568 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.021651 Performance: 303.869 ns/day 0.079 hours/ns 35.170 steps/s 2023-02-14 15:16:24,145 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 7200 131.46 -15906 14408 -30314 -30314 0.64019 0.60691 -0.087203 21867 2023-02-14 15:16:26,277 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.020354 Performance: 303.889 ns/day 0.079 hours/ns 35.172 steps/s 2023-02-14 15:16:26,784 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72100 7210 131.14 -16013 14374 -30387 -30387 0.64114 0.60826 -0.087148 21899 2023-02-14 15:16:28,921 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.020206 Performance: 303.918 ns/day 0.079 hours/ns 35.176 steps/s 2023-02-14 15:16:29,557 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72200 7220 130.79 -15989 14334 -30323 -30323 0.64266 0.6092 -0.087624 21925 2023-02-14 15:16:31,588 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020288 Performance: 303.944 ns/day 0.079 hours/ns 35.179 steps/s 2023-02-14 15:16:32,241 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72300 7230 130.49 -16112 14302 -30414 -30414 0.64343 0.61121 -0.086786 21972 2023-02-14 15:16:34,277 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020437 Performance: 303.967 ns/day 0.079 hours/ns 35.181 steps/s 2023-02-14 15:16:34,948 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72400 7240 129.38 -16185 14180 -30365 -30365 0.64289 0.61196 -0.086957 22000 2023-02-14 15:16:36,978 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020352 Performance: 303.988 ns/day 0.079 hours/ns 35.184 steps/s 2023-02-14 15:16:37,690 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 7250 130.52 -16238 14305 -30543 -30543 0.64385 0.61192 -0.088767 22031 2023-02-14 15:16:39,723 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.020420 Performance: 304.002 ns/day 0.079 hours/ns 35.185 steps/s 2023-02-14 15:16:40,390 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72600 7260 130.71 -16256 14326 -30582 -30582 0.64522 0.61286 -0.0871 22055 2023-02-14 15:16:42,406 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020349 Performance: 304.025 ns/day 0.079 hours/ns 35.188 steps/s 2023-02-14 15:16:42,801 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72700 7270 131.01 -16187 14359 -30546 -30546 0.64766 0.61273 -0.087243 22087 2023-02-14 15:16:45,151 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020364 Performance: 304.040 ns/day 0.079 hours/ns 35.190 steps/s 2023-02-14 15:16:45,802 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72800 7280 133.03 -15891 14580 -30471 -30471 0.64994 0.61409 -0.087757 22111 2023-02-14 15:16:47,843 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020230 Performance: 304.062 ns/day 0.079 hours/ns 35.192 steps/s 2023-02-14 15:16:48,552 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72900 7290 129.28 -16422 14170 -30591 -30591 0.65135 0.61352 -0.088986 22142 2023-02-14 15:16:50,579 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020551 Performance: 304.077 ns/day 0.079 hours/ns 35.194 steps/s 2023-02-14 15:16:51,224 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 7300 129.14 -16417 14154 -30570 -30570 0.65265 0.61354 -0.088615 22180 2023-02-14 15:16:53,289 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.020422 Performance: 304.096 ns/day 0.079 hours/ns 35.196 steps/s 2023-02-14 15:16:53,934 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73100 7310 129.32 -16462 14174 -30635 -30635 0.65384 0.61402 -0.089948 22212 2023-02-14 15:16:55,981 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020431 Performance: 304.118 ns/day 0.079 hours/ns 35.199 steps/s 2023-02-14 15:16:56,486 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73200 7320 128.48 -16460 14081 -30541 -30541 0.65361 0.61478 -0.089796 22232 2023-02-14 15:16:58,617 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020513 Performance: 304.148 ns/day 0.079 hours/ns 35.202 steps/s 2023-02-14 15:16:59,116 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73300 7330 130.24 -16266 14275 -30541 -30541 0.65523 0.61512 -0.089919 22273 2023-02-14 15:17:01,287 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.020579 Performance: 304.173 ns/day 0.079 hours/ns 35.205 steps/s 2023-02-14 15:17:01,841 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73400 7340 130.63 -16187 14317 -30505 -30505 0.65577 0.61584 -0.089557 22320 2023-02-14 15:17:04,022 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020520 Performance: 304.188 ns/day 0.079 hours/ns 35.207 steps/s 2023-02-14 15:17:04,574 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 7350 130.52 -16229 14305 -30534 -30534 0.65771 0.61535 -0.089738 22334 2023-02-14 15:17:06,701 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020387 Performance: 304.212 ns/day 0.079 hours/ns 35.210 steps/s 2023-02-14 15:17:07,214 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73600 7360 130.88 -16064 14344 -30408 -30408 0.6584 0.61504 -0.08971 22366 2023-02-14 15:17:09,415 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.020202 Performance: 304.230 ns/day 0.079 hours/ns 35.212 steps/s 2023-02-14 15:17:09,828 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73700 7370 129.58 -16259 14202 -30462 -30462 0.65952 0.6171 -0.0891 22385 2023-02-14 15:17:12,111 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.020548 Performance: 304.251 ns/day 0.079 hours/ns 35.214 steps/s 2023-02-14 15:17:12,647 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73800 7380 129.54 -16274 14197 -30471 -30471 0.65945 0.61779 -0.089396 22403 2023-02-14 15:17:14,797 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.020421 Performance: 304.273 ns/day 0.079 hours/ns 35.217 steps/s 2023-02-14 15:17:15,653 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73900 7390 129.3 -16371 14172 -30543 -30543 0.66034 0.62026 -0.0892 22429 2023-02-14 15:17:17,680 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.020340 Performance: 304.267 ns/day 0.079 hours/ns 35.216 steps/s 2023-02-14 15:17:18,419 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 7400 131.42 -16256 14404 -30660 -30660 0.66137 0.62036 -0.089148 22433 2023-02-14 15:17:20,440 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020415 Performance: 304.279 ns/day 0.079 hours/ns 35.217 steps/s 2023-02-14 15:17:21,102 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74100 7410 131.25 -16525 14385 -30909 -30909 0.66198 0.62177 -0.089472 22473 2023-02-14 15:17:23,121 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020446 Performance: 304.301 ns/day 0.079 hours/ns 35.220 steps/s 2023-02-14 15:17:23,798 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74200 7420 130.09 -16203 14258 -30461 -30461 0.66013 0.62228 -0.088481 22522 2023-02-14 15:17:25,816 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.020344 Performance: 304.322 ns/day 0.079 hours/ns 35.222 steps/s 2023-02-14 15:17:26,439 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74300 7430 130.56 -16023 14310 -30333 -30333 0.66103 0.62211 -0.089148 22556 2023-02-14 15:17:28,541 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.020501 Performance: 304.339 ns/day 0.079 hours/ns 35.224 steps/s 2023-02-14 15:17:29,430 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74400 7440 130.67 -16088 14322 -30410 -30410 0.66208 0.62379 -0.089491 22603 2023-02-14 15:17:31,676 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020462 Performance: 304.296 ns/day 0.079 hours/ns 35.219 steps/s 2023-02-14 15:17:32,482 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 7450 131.45 -16161 14407 -30568 -30568 0.66206 0.62377 -0.091872 22619 2023-02-14 15:17:34,642 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020487 Performance: 304.278 ns/day 0.079 hours/ns 35.217 steps/s 2023-02-14 15:17:35,319 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74600 7460 131.69 -16104 14434 -30537 -30537 0.66249 0.62452 -0.092367 22683 2023-02-14 15:17:37,337 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020406 Performance: 304.299 ns/day 0.079 hours/ns 35.220 steps/s 2023-02-14 15:17:37,941 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74700 7470 131.16 -15873 14376 -30249 -30249 0.6633 0.62432 -0.091881 22694 2023-02-14 15:17:39,981 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.020276 Performance: 304.327 ns/day 0.079 hours/ns 35.223 steps/s 2023-02-14 15:17:40,486 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74800 7480 130.56 -16099 14309 -30408 -30408 0.66533 0.624 -0.090643 22733 2023-02-14 15:17:42,679 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.020417 Performance: 304.347 ns/day 0.079 hours/ns 35.225 steps/s 2023-02-14 15:17:43,294 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74900 7490 130.67 -16154 14322 -30475 -30475 0.66552 0.62572 -0.091548 22735 2023-02-14 15:17:45,507 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020323 Performance: 304.348 ns/day 0.079 hours/ns 35.226 steps/s 2023-02-14 15:17:46,101 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 7500 128.94 -16408 14132 -30539 -30539 0.66621 0.62704 -0.09311 22785 2023-02-14 15:17:48,220 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020382 Performance: 304.366 ns/day 0.079 hours/ns 35.228 steps/s 2023-02-14 15:17:49,033 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75100 7510 130.31 -16083 14282 -30365 -30365 0.66586 0.6272 -0.093148 22796 2023-02-14 15:17:51,052 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020348 Performance: 304.367 ns/day 0.079 hours/ns 35.228 steps/s 2023-02-14 15:17:51,504 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75200 7520 128.12 -16442 14042 -30484 -30484 0.66717 0.62952 -0.094415 22841 2023-02-14 15:17:53,707 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.020369 Performance: 304.393 ns/day 0.079 hours/ns 35.231 steps/s 2023-02-14 15:17:54,205 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75300 7530 129.21 -16283 14162 -30445 -30445 0.66866 0.63059 -0.093872 22858 2023-02-14 15:17:56,389 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.020263 Performance: 304.416 ns/day 0.079 hours/ns 35.233 steps/s 2023-02-14 15:17:57,179 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75400 7540 130.5 -16263 14303 -30566 -30566 0.66989 0.63195 -0.09391 22885 2023-02-14 15:17:59,197 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.020471 Performance: 304.420 ns/day 0.079 hours/ns 35.234 steps/s 2023-02-14 15:17:59,592 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 7550 131.66 -16186 14430 -30616 -30616 0.67166 0.63248 -0.094367 22906 2023-02-14 15:18:01,850 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.020377 Performance: 304.446 ns/day 0.079 hours/ns 35.237 steps/s 2023-02-14 15:18:02,538 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75600 7560 129.87 -16319 14234 -30553 -30553 0.67162 0.63253 -0.09362 22922 2023-02-14 15:18:04,581 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.020480 Performance: 304.461 ns/day 0.079 hours/ns 35.239 steps/s 2023-02-14 15:18:05,078 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75700 7570 130.15 -16457 14265 -30722 -30722 0.67192 0.63379 -0.094024 22949 2023-02-14 15:18:07,271 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020473 Performance: 304.482 ns/day 0.079 hours/ns 35.241 steps/s 2023-02-14 15:18:07,909 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75800 7580 129.15 -16289 14155 -30445 -30445 0.67236 0.63377 -0.094634 22963 2023-02-14 15:18:09,949 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020352 Performance: 304.505 ns/day 0.079 hours/ns 35.244 steps/s 2023-02-14 15:18:10,483 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75900 7590 130.65 -16374 14320 -30694 -30694 0.67234 0.6364 -0.095224 22996 2023-02-14 15:18:12,624 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.020426 Performance: 304.528 ns/day 0.079 hours/ns 35.246 steps/s 2023-02-14 15:18:13,270 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 7600 132.09 -16464 14477 -30942 -30942 0.6727 0.63772 -0.095129 23024 2023-02-14 15:18:15,304 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020316 Performance: 304.550 ns/day 0.079 hours/ns 35.249 steps/s 2023-02-14 15:18:15,987 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76100 7610 130.62 -16313 14316 -30629 -30629 0.67401 0.63944 -0.096177 23067 2023-02-14 15:18:18,025 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.020406 Performance: 304.566 ns/day 0.079 hours/ns 35.251 steps/s 2023-02-14 15:18:18,692 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76200 7620 128.72 -16430 14108 -30538 -30538 0.67341 0.64194 -0.09692 23100 2023-02-14 15:18:20,710 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020432 Performance: 304.588 ns/day 0.079 hours/ns 35.253 steps/s 2023-02-14 15:18:21,325 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76300 7630 128.51 -16435 14085 -30520 -30520 0.67478 0.64339 -0.097939 23117 2023-02-14 15:18:23,356 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.021722 Performance: 304.615 ns/day 0.079 hours/ns 35.256 steps/s 2023-02-14 15:18:23,999 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76400 7640 129.86 -16256 14233 -30489 -30489 0.6752 0.64556 -0.098653 23129 2023-02-14 15:18:26,047 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.020469 Performance: 304.635 ns/day 0.079 hours/ns 35.259 steps/s 2023-02-14 15:18:26,702 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 7650 130.22 -16470 14272 -30742 -30742 0.67653 0.64636 -0.099434 23166 2023-02-14 15:18:28,721 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020406 Performance: 304.658 ns/day 0.079 hours/ns 35.261 steps/s 2023-02-14 15:18:29,272 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76600 7660 128.56 -16695 14091 -30785 -30785 0.67712 0.64833 -0.10012 23194 2023-02-14 15:18:31,431 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.020321 Performance: 304.675 ns/day 0.079 hours/ns 35.263 steps/s 2023-02-14 15:18:32,125 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76700 7670 129.24 -16393 14165 -30558 -30558 0.67875 0.64769 -0.10054 23245 2023-02-14 15:18:34,178 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020513 Performance: 304.688 ns/day 0.079 hours/ns 35.265 steps/s 2023-02-14 15:18:34,705 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76800 7680 130.27 -16429 14277 -30706 -30706 0.67952 0.64821 -0.099691 23249 2023-02-14 15:18:36,846 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020493 Performance: 304.711 ns/day 0.079 hours/ns 35.268 steps/s 2023-02-14 15:18:37,489 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76900 7690 131.85 -16137 14451 -30588 -30588 0.6809 0.64897 -0.099187 23292 2023-02-14 15:18:39,511 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.020501 Performance: 304.735 ns/day 0.079 hours/ns 35.270 steps/s 2023-02-14 15:18:40,169 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 7700 129.76 -16338 14221 -30559 -30559 0.68287 0.64878 -0.098596 23304 2023-02-14 15:18:42,210 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020319 Performance: 304.754 ns/day 0.079 hours/ns 35.272 steps/s 2023-02-14 15:18:42,698 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77100 7710 129.87 -16223 14234 -30457 -30457 0.68431 0.64832 -0.099053 23363 2023-02-14 15:18:44,895 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020480 Performance: 304.775 ns/day 0.079 hours/ns 35.275 steps/s 2023-02-14 15:18:45,659 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77200 7720 129.05 -16329 14144 -30473 -30473 0.68584 0.64773 -0.098615 23413 2023-02-14 15:18:47,681 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.020343 Performance: 304.782 ns/day 0.079 hours/ns 35.276 steps/s 2023-02-14 15:18:48,267 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77300 7730 129.35 -16540 14177 -30717 -30717 0.68659 0.64881 -0.099529 23425 2023-02-14 15:18:50,345 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.020398 Performance: 304.805 ns/day 0.079 hours/ns 35.278 steps/s 2023-02-14 15:18:51,255 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77400 7740 127.95 -16463 14024 -30487 -30487 0.6878 0.64984 -0.099853 23494 2023-02-14 15:18:53,291 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.020359 Performance: 304.790 ns/day 0.079 hours/ns 35.277 steps/s 2023-02-14 15:18:53,951 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 7750 130.46 -16102 14298 -30400 -30400 0.68967 0.65082 -0.099548 23515 2023-02-14 15:18:55,971 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.020282 Performance: 304.811 ns/day 0.079 hours/ns 35.279 steps/s 2023-02-14 15:18:56,707 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77600 7760 129.79 -16149 14225 -30374 -30374 0.6913 0.65217 -0.1005 23552 2023-02-14 15:18:58,726 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020439 Performance: 304.822 ns/day 0.079 hours/ns 35.280 steps/s 2023-02-14 15:18:59,117 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77700 7770 128.11 -16156 14041 -30197 -30197 0.69326 0.65284 -0.099758 23567 2023-02-14 15:19:01,412 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020341 Performance: 304.843 ns/day 0.079 hours/ns 35.283 steps/s 2023-02-14 15:19:02,195 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77800 7780 129.94 -16290 14241 -30531 -30531 0.69437 0.65407 -0.10025 23585 2023-02-14 15:19:04,230 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.020515 Performance: 304.845 ns/day 0.079 hours/ns 35.283 steps/s 2023-02-14 15:19:04,818 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77900 7790 129.78 -16386 14224 -30610 -30610 0.69532 0.65554 -0.10075 23590 2023-02-14 15:19:07,083 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020398 Performance: 304.843 ns/day 0.079 hours/ns 35.283 steps/s 2023-02-14 15:19:07,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 7800 129.55 -16269 14198 -30467 -30467 0.69661 0.65713 -0.10073 23602 2023-02-14 15:19:10,000 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020288 Performance: 304.831 ns/day 0.079 hours/ns 35.281 steps/s 2023-02-14 15:19:10,531 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78100 7810 129.41 -16482 14183 -30665 -30665 0.69794 0.65886 -0.10039 23635 2023-02-14 15:19:12,713 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.020484 Performance: 304.848 ns/day 0.079 hours/ns 35.283 steps/s 2023-02-14 15:19:13,189 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78200 7820 131.63 -15976 14427 -30403 -30403 0.69943 0.65897 -0.10058 23669 2023-02-14 15:19:15,333 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020643 Performance: 304.877 ns/day 0.079 hours/ns 35.287 steps/s 2023-02-14 15:19:16,049 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 7830 127.98 -16483 14027 -30510 -30510 0.70107 0.66065 -0.10056 23701 2023-02-14 15:19:18,069 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020372 Performance: 304.891 ns/day 0.079 hours/ns 35.288 steps/s 2023-02-14 15:19:18,956 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78400 7840 133.04 -15538 14581 -30119 -30119 0.70219 0.66255 -0.10237 23713 2023-02-14 15:19:21,193 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020297 Performance: 304.851 ns/day 0.079 hours/ns 35.284 steps/s 2023-02-14 15:19:21,599 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 7850 127.85 -16460 14013 -30472 -30472 0.70293 0.66318 -0.10197 23732 2023-02-14 15:19:23,879 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020312 Performance: 304.871 ns/day 0.079 hours/ns 35.286 steps/s 2023-02-14 15:19:24,396 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78600 7860 128.63 -16615 14098 -30713 -30713 0.7057 0.66415 -0.10423 23751 2023-02-14 15:19:26,587 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020321 Performance: 304.888 ns/day 0.079 hours/ns 35.288 steps/s 2023-02-14 15:19:27,237 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78700 7870 129.33 -16671 14174 -30845 -30845 0.70716 0.6648 -0.10484 23786 2023-02-14 15:19:29,269 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.020367 Performance: 304.909 ns/day 0.079 hours/ns 35.290 steps/s 2023-02-14 15:19:29,930 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78800 7880 130.53 -16468 14306 -30774 -30774 0.70852 0.66567 -0.10583 23829 2023-02-14 15:19:31,963 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.020364 Performance: 304.928 ns/day 0.079 hours/ns 35.293 steps/s 2023-02-14 15:19:32,465 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 7890 129.29 -16343 14171 -30514 -30514 0.70903 0.66796 -0.10641 23886 2023-02-14 15:19:34,658 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020356 Performance: 304.947 ns/day 0.079 hours/ns 35.295 steps/s 2023-02-14 15:19:35,121 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 7900 128.32 -16536 14064 -30600 -30600 0.7109 0.66909 -0.10689 23912 2023-02-14 15:19:37,327 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.020292 Performance: 304.969 ns/day 0.079 hours/ns 35.297 steps/s 2023-02-14 15:19:37,772 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79100 7910 130.31 -16232 14282 -30514 -30514 0.71164 0.67049 -0.10757 23944 2023-02-14 15:19:39,967 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020546 Performance: 304.996 ns/day 0.079 hours/ns 35.300 steps/s 2023-02-14 15:19:40,484 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79200 7920 131.91 -16065 14458 -30523 -30523 0.71394 0.6721 -0.1061 23983 2023-02-14 15:19:42,656 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.020352 Performance: 305.015 ns/day 0.079 hours/ns 35.303 steps/s 2023-02-14 15:19:43,239 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79300 7930 129.57 -16474 14201 -30675 -30675 0.71501 0.67301 -0.10574 23994 2023-02-14 15:19:45,336 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020307 Performance: 305.036 ns/day 0.079 hours/ns 35.305 steps/s 2023-02-14 15:19:45,967 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79400 7940 130.25 -16317 14276 -30593 -30593 0.71463 0.67453 -0.10536 24036 2023-02-14 15:19:47,990 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020212 Performance: 305.060 ns/day 0.079 hours/ns 35.308 steps/s 2023-02-14 15:19:48,698 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 7950 128.19 -16562 14050 -30612 -30612 0.71659 0.67493 -0.10603 24088 2023-02-14 15:19:50,720 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.020389 Performance: 305.074 ns/day 0.079 hours/ns 35.309 steps/s 2023-02-14 15:19:51,232 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79600 7960 129.31 -16409 14173 -30582 -30582 0.71676 0.67596 -0.10599 24100 2023-02-14 15:19:53,420 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.021773 Performance: 305.092 ns/day 0.079 hours/ns 35.312 steps/s 2023-02-14 15:19:54,041 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79700 7970 130.48 -16128 14301 -30430 -30430 0.71817 0.67647 -0.10685 24116 2023-02-14 15:19:56,084 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020344 Performance: 305.114 ns/day 0.079 hours/ns 35.314 steps/s 2023-02-14 15:19:56,562 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79800 7980 130.56 -16451 14309 -30761 -30761 0.71989 0.67793 -0.10627 24139 2023-02-14 15:19:58,794 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020401 Performance: 305.131 ns/day 0.079 hours/ns 35.316 steps/s 2023-02-14 15:19:59,202 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79900 7990 128.52 -16475 14085 -30561 -30561 0.7221 0.67743 -0.10707 24181 2023-02-14 15:20:01,523 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020454 Performance: 305.145 ns/day 0.079 hours/ns 35.318 steps/s 2023-02-14 15:20:02,084 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 8000 130.21 -16525 14271 -30796 -30796 0.72343 0.67763 -0.10742 24176 2023-02-14 15:20:04,247 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020424 Performance: 305.159 ns/day 0.079 hours/ns 35.319 steps/s 2023-02-14 15:20:05,062 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80100 8010 128.68 -16499 14103 -30602 -30602 0.7248 0.67785 -0.10721 24223 2023-02-14 15:20:07,083 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.020312 Performance: 305.159 ns/day 0.079 hours/ns 35.319 steps/s 2023-02-14 15:20:07,804 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80200 8020 128.71 -16679 14107 -30786 -30786 0.72496 0.67924 -0.10822 24237 2023-02-14 15:20:09,857 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020399 Performance: 305.166 ns/day 0.079 hours/ns 35.320 steps/s 2023-02-14 15:20:10,547 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80300 8030 131.08 -16400 14367 -30767 -30767 0.72638 0.68232 -0.10716 24270 2023-02-14 15:20:12,571 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.020582 Performance: 305.182 ns/day 0.079 hours/ns 35.322 steps/s 2023-02-14 15:20:13,095 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80400 8040 128.73 -16431 14109 -30540 -30540 0.728 0.68257 -0.10776 24302 2023-02-14 15:20:15,271 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020243 Performance: 305.199 ns/day 0.079 hours/ns 35.324 steps/s 2023-02-14 15:20:15,797 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 8050 130.09 -16378 14259 -30636 -30636 0.72835 0.68271 -0.10782 24342 2023-02-14 15:20:17,933 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020478 Performance: 305.222 ns/day 0.079 hours/ns 35.327 steps/s 2023-02-14 15:20:18,635 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80600 8060 128.32 -16571 14064 -30635 -30635 0.72987 0.68591 -0.10935 24357 2023-02-14 15:20:20,736 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.020400 Performance: 305.226 ns/day 0.079 hours/ns 35.327 steps/s 2023-02-14 15:20:21,217 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80700 8070 129.55 -16479 14198 -30678 -30678 0.73033 0.68831 -0.10974 24387 2023-02-14 15:20:23,437 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.021767 Performance: 305.243 ns/day 0.079 hours/ns 35.329 steps/s 2023-02-14 15:20:24,218 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80800 8080 128.59 -16283 14094 -30377 -30377 0.73115 0.68884 -0.11029 24410 2023-02-14 15:20:26,240 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020383 Performance: 305.247 ns/day 0.079 hours/ns 35.329 steps/s 2023-02-14 15:20:27,031 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80900 8090 130.1 -16133 14259 -30392 -30392 0.73033 0.69042 -0.11109 24453 2023-02-14 15:20:29,055 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020390 Performance: 305.249 ns/day 0.079 hours/ns 35.330 steps/s 2023-02-14 15:20:30,050 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 8100 129.64 -16283 14209 -30492 -30492 0.73146 0.6913 -0.11043 24485 2023-02-14 15:20:32,086 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020508 Performance: 305.222 ns/day 0.079 hours/ns 35.327 steps/s 2023-02-14 15:20:32,781 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81100 8110 130.32 -16186 14284 -30470 -30470 0.73395 0.69242 -0.11073 24504 2023-02-14 15:20:34,832 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.020382 Performance: 305.233 ns/day 0.079 hours/ns 35.328 steps/s 2023-02-14 15:20:35,406 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81200 8120 129.85 -16129 14232 -30361 -30361 0.73623 0.6916 -0.11079 24545 2023-02-14 15:20:37,538 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020419 Performance: 305.250 ns/day 0.079 hours/ns 35.330 steps/s 2023-02-14 15:20:37,958 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81300 8130 129.51 -15988 14194 -30182 -30182 0.73745 0.69194 -0.11159 24577 2023-02-14 15:20:40,257 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020342 Performance: 305.265 ns/day 0.079 hours/ns 35.332 steps/s 2023-02-14 15:20:40,889 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81400 8140 129.93 -15987 14241 -30228 -30228 0.73875 0.69379 -0.11098 24612 2023-02-14 15:20:42,909 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020374 Performance: 305.288 ns/day 0.079 hours/ns 35.334 steps/s 2023-02-14 15:20:43,611 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 8150 129.36 -16260 14178 -30438 -30438 0.74061 0.69625 -0.11233 24613 2023-02-14 15:20:45,632 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020392 Performance: 305.302 ns/day 0.079 hours/ns 35.336 steps/s 2023-02-14 15:20:46,156 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81600 8160 129.58 -16190 14202 -30392 -30392 0.74131 0.69829 -0.11398 24649 2023-02-14 15:20:48,325 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020441 Performance: 305.320 ns/day 0.079 hours/ns 35.338 steps/s 2023-02-14 15:20:48,951 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81700 8170 131.15 -16216 14374 -30591 -30591 0.74263 0.69893 -0.11414 24663 2023-02-14 15:20:50,978 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020210 Performance: 305.344 ns/day 0.079 hours/ns 35.341 steps/s 2023-02-14 15:20:51,650 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81800 8180 129.13 -16200 14153 -30352 -30352 0.7433 0.69958 -0.1153 24709 2023-02-14 15:20:53,693 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020489 Performance: 305.359 ns/day 0.079 hours/ns 35.342 steps/s 2023-02-14 15:20:54,360 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81900 8190 129.86 -16434 14233 -30667 -30667 0.74297 0.70097 -0.1153 24718 2023-02-14 15:20:56,390 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.020326 Performance: 305.376 ns/day 0.079 hours/ns 35.344 steps/s 2023-02-14 15:20:57,036 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 8200 131.4 -16058 14402 -30460 -30460 0.74364 0.70172 -0.11553 24757 2023-02-14 15:20:59,181 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.020416 Performance: 305.381 ns/day 0.079 hours/ns 35.345 steps/s 2023-02-14 15:20:59,845 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82100 8210 129.18 -16290 14158 -30448 -30448 0.74406 0.70124 -0.11492 24783 2023-02-14 15:21:01,867 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.020348 Performance: 305.400 ns/day 0.079 hours/ns 35.347 steps/s 2023-02-14 15:21:02,574 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82200 8220 128.39 -16372 14071 -30444 -30444 0.74505 0.70149 -0.115 24811 2023-02-14 15:21:04,609 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020203 Performance: 305.412 ns/day 0.079 hours/ns 35.349 steps/s 2023-02-14 15:21:05,174 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82300 8230 130.22 -16492 14273 -30765 -30765 0.7472 0.70297 -0.11538 24848 2023-02-14 15:21:07,306 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.020461 Performance: 305.429 ns/day 0.079 hours/ns 35.351 steps/s 2023-02-14 15:21:08,044 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82400 8240 128.52 -16372 14086 -30458 -30458 0.74919 0.70438 -0.1161 24865 2023-02-14 15:21:10,078 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.020647 Performance: 305.436 ns/day 0.079 hours/ns 35.351 steps/s 2023-02-14 15:21:10,841 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 8250 128.38 -16369 14071 -30440 -30440 0.75075 0.70446 -0.11681 24915 2023-02-14 15:21:12,860 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020215 Performance: 305.443 ns/day 0.079 hours/ns 35.352 steps/s 2023-02-14 15:21:13,594 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82600 8260 129.82 -16192 14228 -30421 -30421 0.75199 0.70581 -0.11812 24948 2023-02-14 15:21:15,780 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020544 Performance: 305.431 ns/day 0.079 hours/ns 35.351 steps/s 2023-02-14 15:21:16,354 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82700 8270 132.13 -15884 14481 -30365 -30365 0.75326 0.70755 -0.11928 24996 2023-02-14 15:21:18,380 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020350 Performance: 305.460 ns/day 0.079 hours/ns 35.354 steps/s 2023-02-14 15:21:18,806 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82800 8280 131.03 -15972 14361 -30333 -30333 0.75525 0.7077 -0.11938 25008 2023-02-14 15:21:21,470 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020408 Performance: 305.426 ns/day 0.079 hours/ns 35.350 steps/s 2023-02-14 15:21:22,116 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82900 8290 128.91 -16454 14129 -30583 -30583 0.75526 0.70723 -0.11955 25043 2023-02-14 15:21:24,192 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020537 Performance: 305.440 ns/day 0.079 hours/ns 35.352 steps/s 2023-02-14 15:21:24,789 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 8300 128.94 -16444 14132 -30576 -30576 0.75631 0.70743 -0.12014 25054 2023-02-14 15:21:26,817 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020377 Performance: 305.467 ns/day 0.079 hours/ns 35.355 steps/s 2023-02-14 15:21:27,506 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83100 8310 130.45 -16238 14298 -30536 -30536 0.75614 0.70827 -0.12136 25104 2023-02-14 15:21:29,574 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.020356 Performance: 305.476 ns/day 0.079 hours/ns 35.356 steps/s 2023-02-14 15:21:30,124 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83200 8320 132.1 -16106 14478 -30584 -30584 0.75778 0.70902 -0.12058 25129 2023-02-14 15:21:32,327 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020273 Performance: 305.486 ns/day 0.079 hours/ns 35.357 steps/s 2023-02-14 15:21:32,727 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83300 8330 129.29 -16309 14170 -30478 -30478 0.75866 0.70892 -0.12102 25156 2023-02-14 15:21:35,021 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.020355 Performance: 305.503 ns/day 0.079 hours/ns 35.359 steps/s 2023-02-14 15:21:35,897 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83400 8340 129.72 -16265 14218 -30482 -30482 0.76017 0.71025 -0.12117 25170 2023-02-14 15:21:37,927 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020335 Performance: 305.493 ns/day 0.079 hours/ns 35.358 steps/s 2023-02-14 15:21:38,350 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 8350 127.94 -16440 14023 -30463 -30463 0.76042 0.71161 -0.12203 25195 2023-02-14 15:21:40,629 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.020405 Performance: 305.509 ns/day 0.079 hours/ns 35.360 steps/s 2023-02-14 15:21:41,300 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83600 8360 128.76 -16400 14112 -30512 -30512 0.76236 0.71288 -0.12317 25213 2023-02-14 15:21:43,344 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.021807 Performance: 305.524 ns/day 0.079 hours/ns 35.362 steps/s 2023-02-14 15:21:43,850 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83700 8370 129.97 -16123 14245 -30368 -30368 0.76435 0.71438 -0.12366 25258 2023-02-14 15:21:46,026 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020277 Performance: 305.543 ns/day 0.079 hours/ns 35.364 steps/s 2023-02-14 15:21:46,710 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83800 8380 129.62 -16336 14207 -30543 -30543 0.76406 0.71537 -0.1239 25299 2023-02-14 15:21:48,913 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.020226 Performance: 305.535 ns/day 0.079 hours/ns 35.363 steps/s 2023-02-14 15:21:50,069 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83900 8390 130.35 -16191 14286 -30477 -30477 0.76429 0.71612 -0.12473 25297 2023-02-14 15:21:52,523 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020325 Performance: 305.435 ns/day 0.079 hours/ns 35.351 steps/s 2023-02-14 15:21:53,431 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 8400 130.13 -16158 14262 -30420 -30420 0.76505 0.71699 -0.12462 25329 2023-02-14 15:21:55,489 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020409 Performance: 305.417 ns/day 0.079 hours/ns 35.349 steps/s 2023-02-14 15:21:56,262 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84100 8410 129.73 -16136 14219 -30354 -30354 0.76553 0.71964 -0.12443 25388 2023-02-14 15:21:58,348 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.020253 Performance: 305.413 ns/day 0.079 hours/ns 35.349 steps/s 2023-02-14 15:21:59,183 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84200 8420 128.97 -16193 14135 -30329 -30329 0.76581 0.72164 -0.12378 25398 2023-02-14 15:22:01,340 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.020309 Performance: 305.392 ns/day 0.079 hours/ns 35.346 steps/s 2023-02-14 15:22:02,063 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84300 8430 131.61 -15805 14424 -30229 -30229 0.76687 0.7229 -0.12414 25426 2023-02-14 15:22:04,687 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020571 Performance: 305.326 ns/day 0.079 hours/ns 35.339 steps/s 2023-02-14 15:22:05,669 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 8440 128.4 -16095 14073 -30168 -30168 0.76823 0.72492 -0.12398 25446 2023-02-14 15:22:07,689 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020436 Performance: 305.304 ns/day 0.079 hours/ns 35.336 steps/s 2023-02-14 15:22:08,500 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 8450 128.51 -16338 14085 -30422 -30422 0.76835 0.72541 -0.12408 25471 2023-02-14 15:22:10,596 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020369 Performance: 305.294 ns/day 0.079 hours/ns 35.335 steps/s 2023-02-14 15:22:15,752 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84600 8460 132.27 -16052 14497 -30549 -30549 0.77042 0.72627 -0.12483 25515 2023-02-14 15:22:18,106 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.020489 Performance: 304.699 ns/day 0.079 hours/ns 35.266 steps/s 2023-02-14 15:22:19,594 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84700 8470 130.31 -16397 14282 -30679 -30679 0.77135 0.7263 -0.12523 25550 2023-02-14 15:22:21,605 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.020329 Performance: 304.615 ns/day 0.079 hours/ns 35.256 steps/s 2023-02-14 15:22:22,160 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84800 8480 129.74 -16649 14220 -30869 -30869 0.77235 0.72772 -0.12673 25546 2023-02-14 15:22:24,342 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020266 Performance: 304.628 ns/day 0.079 hours/ns 35.258 steps/s 2023-02-14 15:22:24,733 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84900 8490 130.72 -16423 14327 -30750 -30750 0.77229 0.72941 -0.12673 25558 2023-02-14 15:22:27,033 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.020470 Performance: 304.646 ns/day 0.079 hours/ns 35.260 steps/s 2023-02-14 15:22:27,781 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 8500 129.19 -16358 14159 -30517 -30517 0.77246 0.73014 -0.12679 25581 2023-02-14 15:22:29,795 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020274 Performance: 304.656 ns/day 0.079 hours/ns 35.261 steps/s 2023-02-14 15:22:30,386 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85100 8510 131.92 -16114 14458 -30572 -30572 0.77212 0.73195 -0.12686 25616 2023-02-14 15:22:32,462 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.020371 Performance: 304.677 ns/day 0.079 hours/ns 35.264 steps/s 2023-02-14 15:22:32,958 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 8520 129.92 -16092 14239 -30331 -30331 0.77303 0.73343 -0.12593 25662 2023-02-14 15:22:35,172 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020468 Performance: 304.693 ns/day 0.079 hours/ns 35.265 steps/s 2023-02-14 15:22:35,713 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85300 8530 130.11 -16259 14260 -30519 -30519 0.77457 0.73288 -0.1253 25686 2023-02-14 15:22:37,901 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020350 Performance: 304.706 ns/day 0.079 hours/ns 35.267 steps/s 2023-02-14 15:22:38,372 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85400 8540 128.74 -16475 14110 -30585 -30585 0.77693 0.73372 -0.12595 25732 2023-02-14 15:22:40,564 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020407 Performance: 304.728 ns/day 0.079 hours/ns 35.269 steps/s 2023-02-14 15:22:41,240 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 8550 128.37 -16294 14070 -30364 -30364 0.77913 0.7365 -0.12711 25756 2023-02-14 15:22:43,263 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020409 Performance: 304.745 ns/day 0.079 hours/ns 35.271 steps/s 2023-02-14 15:22:43,984 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85600 8560 132.46 -16055 14518 -30573 -30573 0.77947 0.73631 -0.12846 25795 2023-02-14 15:22:46,010 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020482 Performance: 304.756 ns/day 0.079 hours/ns 35.273 steps/s 2023-02-14 15:22:46,378 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85700 8570 130.18 -16468 14268 -30736 -30736 0.77894 0.73734 -0.12936 25817 2023-02-14 15:22:48,649 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.020331 Performance: 304.781 ns/day 0.079 hours/ns 35.276 steps/s 2023-02-14 15:22:49,347 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85800 8580 129.21 -16464 14162 -30625 -30625 0.77942 0.73897 -0.12815 25860 2023-02-14 15:22:51,366 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020405 Performance: 304.795 ns/day 0.079 hours/ns 35.277 steps/s 2023-02-14 15:22:51,925 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85900 8590 129.48 -16456 14191 -30648 -30648 0.78052 0.74054 -0.12843 25875 2023-02-14 15:22:54,032 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020261 Performance: 304.816 ns/day 0.079 hours/ns 35.280 steps/s 2023-02-14 15:22:54,688 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 8600 129.94 -16520 14241 -30762 -30762 0.78062 0.7398 -0.12865 25894 2023-02-14 15:22:56,713 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.020472 Performance: 304.836 ns/day 0.079 hours/ns 35.282 steps/s 2023-02-14 15:22:57,335 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86100 8610 128.83 -16428 14120 -30548 -30548 0.78155 0.73958 -0.12928 25949 2023-02-14 15:22:59,369 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020360 Performance: 304.858 ns/day 0.079 hours/ns 35.284 steps/s 2023-02-14 15:22:59,869 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86200 8620 128.57 -16444 14092 -30536 -30536 0.78142 0.74125 -0.12984 25955 2023-02-14 15:23:02,037 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020263 Performance: 304.879 ns/day 0.079 hours/ns 35.287 steps/s 2023-02-14 15:23:02,560 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 8630 129.42 -16363 14185 -30548 -30548 0.78159 0.74128 -0.12938 26003 2023-02-14 15:23:04,748 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020495 Performance: 304.894 ns/day 0.079 hours/ns 35.289 steps/s 2023-02-14 15:23:05,464 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86400 8640 129.63 -16265 14208 -30473 -30473 0.7825 0.74289 -0.1292 26013 2023-02-14 15:23:07,486 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020271 Performance: 304.906 ns/day 0.079 hours/ns 35.290 steps/s 2023-02-14 15:23:07,894 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 8650 130.43 -16190 14295 -30485 -30485 0.78336 0.74591 -0.12995 26039 2023-02-14 15:23:10,155 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020448 Performance: 304.926 ns/day 0.079 hours/ns 35.292 steps/s 2023-02-14 15:23:10,670 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86600 8660 129.48 -16421 14192 -30613 -30613 0.78425 0.7459 -0.12942 26050 2023-02-14 15:23:12,795 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.020418 Performance: 304.950 ns/day 0.079 hours/ns 35.295 steps/s 2023-02-14 15:23:13,440 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86700 8670 128.89 -16762 14126 -30888 -30888 0.78581 0.74686 -0.12995 26108 2023-02-14 15:23:15,467 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020276 Performance: 304.970 ns/day 0.079 hours/ns 35.297 steps/s 2023-02-14 15:23:16,011 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 8680 132.15 -16297 14484 -30781 -30781 0.78531 0.74751 -0.13003 26142 2023-02-14 15:23:18,188 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.020425 Performance: 304.984 ns/day 0.079 hours/ns 35.299 steps/s 2023-02-14 15:23:18,892 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86900 8690 132.44 -15947 14515 -30463 -30463 0.78696 0.7485 -0.13028 26179 2023-02-14 15:23:20,912 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020254 Performance: 304.998 ns/day 0.079 hours/ns 35.301 steps/s 2023-02-14 15:23:21,440 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 8700 128.88 -16307 14125 -30432 -30432 0.78764 0.74935 -0.12889 26197 2023-02-14 15:23:23,671 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020247 Performance: 305.007 ns/day 0.079 hours/ns 35.302 steps/s 2023-02-14 15:23:24,315 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87100 8710 129.01 -16348 14140 -30488 -30488 0.78804 0.74866 -0.129 26221 2023-02-14 15:23:26,337 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020468 Performance: 305.027 ns/day 0.079 hours/ns 35.304 steps/s 2023-02-14 15:23:26,768 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87200 8720 132.08 -15999 14476 -30474 -30474 0.7893 0.75023 -0.12737 26236 2023-02-14 15:23:29,082 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020403 Performance: 305.038 ns/day 0.079 hours/ns 35.305 steps/s 2023-02-14 15:23:29,774 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87300 8730 131.36 -16163 14397 -30560 -30560 0.78987 0.75128 -0.12751 26251 2023-02-14 15:23:31,802 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.020409 Performance: 305.052 ns/day 0.079 hours/ns 35.307 steps/s 2023-02-14 15:23:32,450 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87400 8740 130.48 -16411 14301 -30712 -30712 0.7906 0.75292 -0.12645 26291 2023-02-14 15:23:34,518 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.020283 Performance: 305.066 ns/day 0.079 hours/ns 35.309 steps/s 2023-02-14 15:23:35,151 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 8750 129.52 -16216 14196 -30412 -30412 0.79067 0.75332 -0.126 26327 2023-02-14 15:23:37,359 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020202 Performance: 305.065 ns/day 0.079 hours/ns 35.308 steps/s 2023-02-14 15:23:38,058 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87600 8760 128.8 -16374 14117 -30491 -30491 0.78988 0.75528 -0.12664 26348 2023-02-14 15:23:40,161 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020358 Performance: 305.069 ns/day 0.079 hours/ns 35.309 steps/s 2023-02-14 15:23:40,890 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87700 8770 127.68 -16611 13994 -30605 -30605 0.78992 0.75619 -0.12698 26410 2023-02-14 15:23:42,912 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020441 Performance: 305.079 ns/day 0.079 hours/ns 35.310 steps/s 2023-02-14 15:23:43,623 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87800 8780 130.74 -16029 14330 -30359 -30359 0.78968 0.7557 -0.12696 26433 2023-02-14 15:23:45,641 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020463 Performance: 305.092 ns/day 0.079 hours/ns 35.312 steps/s 2023-02-14 15:23:46,315 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87900 8790 132.39 -15998 14510 -30509 -30509 0.78955 0.75605 -0.12678 26458 2023-02-14 15:23:48,638 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020293 Performance: 305.071 ns/day 0.079 hours/ns 35.309 steps/s 2023-02-14 15:23:49,339 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 8800 128.92 -16333 14130 -30463 -30463 0.78961 0.75639 -0.12723 26487 2023-02-14 15:23:51,358 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020427 Performance: 305.085 ns/day 0.079 hours/ns 35.311 steps/s 2023-02-14 15:23:52,063 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88100 8810 131.58 -16118 14421 -30539 -30539 0.79098 0.75711 -0.12818 26524 2023-02-14 15:23:54,151 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020396 Performance: 305.090 ns/day 0.079 hours/ns 35.311 steps/s 2023-02-14 15:23:54,999 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88200 8820 130.46 -16415 14299 -30714 -30714 0.79075 0.7576 -0.12808 26516 2023-02-14 15:23:57,386 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020299 Performance: 305.041 ns/day 0.079 hours/ns 35.306 steps/s 2023-02-14 15:23:58,003 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88300 8830 130.29 -16310 14280 -30590 -30590 0.79029 0.75791 -0.12792 26573 2023-02-14 15:24:00,305 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.020394 Performance: 305.030 ns/day 0.079 hours/ns 35.304 steps/s 2023-02-14 15:24:01,269 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88400 8840 128.95 -16144 14133 -30277 -30277 0.7901 0.75976 -0.12797 26622 2023-02-14 15:24:03,300 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.020371 Performance: 305.010 ns/day 0.079 hours/ns 35.302 steps/s 2023-02-14 15:24:03,848 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 8850 128.99 -16118 14137 -30255 -30255 0.78884 0.7612 -0.12781 26658 2023-02-14 15:24:06,146 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020370 Performance: 305.009 ns/day 0.079 hours/ns 35.302 steps/s 2023-02-14 15:24:06,604 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88600 8860 128.88 -16249 14125 -30374 -30374 0.78961 0.76126 -0.12904 26679 2023-02-14 15:24:08,965 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.020353 Performance: 305.010 ns/day 0.079 hours/ns 35.302 steps/s 2023-02-14 15:24:09,741 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88700 8870 129.99 -16358 14247 -30605 -30605 0.79003 0.76143 -0.12707 26722 2023-02-14 15:24:11,761 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.020357 Performance: 305.015 ns/day 0.079 hours/ns 35.303 steps/s 2023-02-14 15:24:12,371 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88800 8880 128.47 -16403 14081 -30483 -30483 0.79083 0.7626 -0.12721 26754 2023-02-14 15:24:14,635 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.020299 Performance: 305.010 ns/day 0.079 hours/ns 35.302 steps/s 2023-02-14 15:24:15,077 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 8890 130.79 -16131 14335 -30467 -30467 0.79047 0.76313 -0.12702 26784 2023-02-14 15:24:17,368 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.020415 Performance: 305.022 ns/day 0.079 hours/ns 35.303 steps/s 2023-02-14 15:24:18,251 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 8900 130.66 -16239 14320 -30559 -30559 0.79077 0.7642 -0.12599 26803 2023-02-14 15:24:20,268 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020343 Performance: 305.014 ns/day 0.079 hours/ns 35.303 steps/s 2023-02-14 15:24:20,801 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89100 8910 129.82 -16210 14229 -30438 -30438 0.79283 0.76534 -0.12652 26846 2023-02-14 15:24:23,124 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.020324 Performance: 305.011 ns/day 0.079 hours/ns 35.302 steps/s 2023-02-14 15:24:23,909 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89200 8920 130.86 -16383 14342 -30725 -30725 0.79471 0.76681 -0.12614 26861 2023-02-14 15:24:25,932 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.020402 Performance: 305.014 ns/day 0.079 hours/ns 35.303 steps/s 2023-02-14 15:24:27,087 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89300 8930 129.36 -16279 14178 -30456 -30456 0.79639 0.76837 -0.12606 26903 2023-02-14 15:24:29,151 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020377 Performance: 304.967 ns/day 0.079 hours/ns 35.297 steps/s 2023-02-14 15:24:29,713 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89400 8940 128.85 -16114 14122 -30235 -30235 0.79692 0.76837 -0.12664 26908 2023-02-14 15:24:31,870 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.020458 Performance: 304.981 ns/day 0.079 hours/ns 35.299 steps/s 2023-02-14 15:24:32,550 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 8950 131.12 -15971 14371 -30342 -30342 0.79789 0.77018 -0.12654 26973 2023-02-14 15:24:34,588 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020413 Performance: 304.995 ns/day 0.079 hours/ns 35.300 steps/s 2023-02-14 15:24:35,268 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89600 8960 129.31 -16199 14172 -30371 -30371 0.79864 0.77174 -0.12702 27009 2023-02-14 15:24:37,355 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020365 Performance: 305.003 ns/day 0.079 hours/ns 35.301 steps/s 2023-02-14 15:24:37,893 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89700 8970 129.01 -16250 14139 -30389 -30389 0.80029 0.77315 -0.12846 27030 2023-02-14 15:24:40,055 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020557 Performance: 305.019 ns/day 0.079 hours/ns 35.303 steps/s 2023-02-14 15:24:40,752 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 8980 128.71 -16471 14107 -30578 -30578 0.80035 0.77484 -0.12753 27049 2023-02-14 15:24:42,774 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020407 Performance: 305.032 ns/day 0.079 hours/ns 35.305 steps/s 2023-02-14 15:24:43,457 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89900 8990 130.51 -16250 14304 -30553 -30553 0.80067 0.77695 -0.12808 27072 2023-02-14 15:24:45,479 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020304 Performance: 305.047 ns/day 0.079 hours/ns 35.306 steps/s 2023-02-14 15:24:46,067 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 9000 131.62 -16294 14426 -30720 -30720 0.80176 0.7779 -0.12858 27099 2023-02-14 15:24:48,249 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020388 Performance: 305.055 ns/day 0.079 hours/ns 35.307 steps/s 2023-02-14 15:24:48,738 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 9010 131.38 -16080 14400 -30479 -30479 0.80235 0.77909 -0.12859 27117 2023-02-14 15:24:51,054 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.020385 Performance: 305.058 ns/day 0.079 hours/ns 35.308 steps/s 2023-02-14 15:24:52,011 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90200 9020 131.16 -16118 14375 -30492 -30492 0.80372 0.7789 -0.12902 27162 2023-02-14 15:24:54,074 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020505 Performance: 305.036 ns/day 0.079 hours/ns 35.305 steps/s 2023-02-14 15:24:54,808 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90300 9030 132.04 -16024 14472 -30496 -30496 0.80279 0.77936 -0.12904 27188 2023-02-14 15:24:56,836 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020358 Performance: 305.044 ns/day 0.079 hours/ns 35.306 steps/s 2023-02-14 15:24:57,384 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90400 9040 130.19 -16046 14269 -30314 -30314 0.80327 0.78042 -0.12946 27229 2023-02-14 15:24:59,571 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.020391 Performance: 305.056 ns/day 0.079 hours/ns 35.307 steps/s 2023-02-14 15:24:59,971 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 9050 131.36 -15734 14397 -30130 -30130 0.80435 0.78216 -0.12917 27272 2023-02-14 15:25:02,236 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.020322 Performance: 305.076 ns/day 0.079 hours/ns 35.310 steps/s 2023-02-14 15:25:02,903 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90600 9060 132.72 -15840 14546 -30385 -30385 0.80408 0.78317 -0.12925 27305 2023-02-14 15:25:04,957 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.020392 Performance: 305.089 ns/day 0.079 hours/ns 35.311 steps/s 2023-02-14 15:25:05,682 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90700 9070 131.39 -16079 14401 -30480 -30480 0.80554 0.78303 -0.12961 27300 2023-02-14 15:25:07,708 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020370 Performance: 305.098 ns/day 0.079 hours/ns 35.312 steps/s 2023-02-14 15:25:08,266 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90800 9080 130.63 -16261 14317 -30578 -30578 0.80587 0.7818 -0.1302 27329 2023-02-14 15:25:10,399 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020337 Performance: 305.115 ns/day 0.079 hours/ns 35.314 steps/s 2023-02-14 15:25:10,991 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90900 9090 130.24 -16289 14275 -30563 -30563 0.80667 0.78178 -0.13044 27351 2023-02-14 15:25:13,054 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.020398 Performance: 305.136 ns/day 0.079 hours/ns 35.317 steps/s 2023-02-14 15:25:13,558 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 9100 129.66 -16172 14211 -30383 -30383 0.80603 0.7818 -0.12953 27394 2023-02-14 15:25:15,868 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020264 Performance: 305.138 ns/day 0.079 hours/ns 35.317 steps/s 2023-02-14 15:25:16,537 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91100 9110 130.63 -16243 14317 -30560 -30560 0.80676 0.78176 -0.12995 27419 2023-02-14 15:25:18,682 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020388 Performance: 305.140 ns/day 0.079 hours/ns 35.317 steps/s 2023-02-14 15:25:19,568 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91200 9120 127.8 -16246 14007 -30253 -30253 0.80816 0.78157 -0.12987 27456 2023-02-14 15:25:21,635 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020435 Performance: 305.126 ns/day 0.079 hours/ns 35.315 steps/s 2023-02-14 15:25:22,107 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91300 9130 131.35 -16164 14396 -30560 -30560 0.80859 0.78119 -0.13092 27495 2023-02-14 15:25:24,262 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020376 Performance: 305.150 ns/day 0.079 hours/ns 35.318 steps/s 2023-02-14 15:25:24,950 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91400 9140 130.52 -16380 14305 -30685 -30685 0.80944 0.78242 -0.13163 27536 2023-02-14 15:25:26,980 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020372 Performance: 305.163 ns/day 0.079 hours/ns 35.320 steps/s 2023-02-14 15:25:29,660 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 9150 130.04 -16445 14253 -30698 -30698 0.81081 0.78341 -0.13178 27555 2023-02-14 15:25:31,858 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.020398 Performance: 304.923 ns/day 0.079 hours/ns 35.292 steps/s 2023-02-14 15:25:32,377 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91600 9160 129.46 -16429 14189 -30619 -30619 0.81144 0.78404 -0.13191 27602 2023-02-14 15:25:34,666 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.020278 Performance: 304.926 ns/day 0.079 hours/ns 35.292 steps/s 2023-02-14 15:25:35,360 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91700 9170 130.93 -16539 14350 -30889 -30889 0.81178 0.78656 -0.1322 27624 2023-02-14 15:25:37,383 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020420 Performance: 304.939 ns/day 0.079 hours/ns 35.294 steps/s 2023-02-14 15:25:38,061 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91800 9180 130.57 -16540 14311 -30851 -30851 0.81426 0.78751 -0.13285 27650 2023-02-14 15:25:40,082 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020463 Performance: 304.955 ns/day 0.079 hours/ns 35.296 steps/s 2023-02-14 15:25:41,043 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91900 9190 128.51 -16631 14085 -30716 -30716 0.81471 0.78837 -0.13416 27710 2023-02-14 15:25:43,061 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.020280 Performance: 304.938 ns/day 0.079 hours/ns 35.294 steps/s 2023-02-14 15:25:43,757 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 9200 130.88 -16141 14345 -30485 -30485 0.81466 0.79077 -0.13418 27735 2023-02-14 15:25:46,003 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020366 Performance: 304.925 ns/day 0.079 hours/ns 35.292 steps/s 2023-02-14 15:25:48,302 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92100 9210 129.25 -16474 14166 -30640 -30640 0.81565 0.79136 -0.135 27787 2023-02-14 15:25:50,474 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020330 Performance: 304.734 ns/day 0.079 hours/ns 35.270 steps/s 2023-02-14 15:25:51,005 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92200 9220 130.39 -16400 14291 -30691 -30691 0.817 0.79121 -0.1349 27799 2023-02-14 15:25:53,166 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020396 Performance: 304.751 ns/day 0.079 hours/ns 35.272 steps/s 2023-02-14 15:25:53,758 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92300 9230 129.18 -16375 14158 -30533 -30533 0.81787 0.79197 -0.13441 27856 2023-02-14 15:25:55,944 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020380 Performance: 304.758 ns/day 0.079 hours/ns 35.273 steps/s 2023-02-14 15:25:56,596 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92400 9240 130.71 -16345 14326 -30671 -30671 0.81791 0.79182 -0.1354 27860 2023-02-14 15:25:58,641 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.039459 Performance: 304.774 ns/day 0.079 hours/ns 35.275 steps/s 2023-02-14 15:25:59,273 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 9250 126.91 -16557 13910 -30467 -30467 0.81864 0.79201 -0.13627 27902 2023-02-14 15:26:01,293 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.020562 Performance: 304.795 ns/day 0.079 hours/ns 35.277 steps/s 2023-02-14 15:26:02,048 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92600 9260 129.26 -16209 14167 -30376 -30376 0.81883 0.79304 -0.13538 27958 2023-02-14 15:26:04,137 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.020487 Performance: 304.794 ns/day 0.079 hours/ns 35.277 steps/s 2023-02-14 15:26:05,327 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92700 9270 129.11 -16261 14151 -30412 -30412 0.82005 0.79484 -0.1365 27958 2023-02-14 15:26:07,616 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.020451 Performance: 304.719 ns/day 0.079 hours/ns 35.268 steps/s 2023-02-14 15:26:08,239 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92800 9280 129.09 -15976 14149 -30125 -30125 0.8209 0.79669 -0.137 28015 2023-02-14 15:26:10,298 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020428 Performance: 304.737 ns/day 0.079 hours/ns 35.270 steps/s 2023-02-14 15:26:11,234 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92900 9290 129.24 -16014 14165 -30179 -30179 0.82187 0.79959 -0.13766 28073 2023-02-14 15:26:13,279 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020323 Performance: 304.720 ns/day 0.079 hours/ns 35.269 steps/s 2023-02-14 15:26:13,931 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 9300 131.08 -15980 14367 -30347 -30347 0.82199 0.80054 -0.13791 28081 2023-02-14 15:26:16,133 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020367 Performance: 304.718 ns/day 0.079 hours/ns 35.268 steps/s 2023-02-14 15:26:16,667 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93100 9310 128.39 -16175 14071 -30246 -30246 0.8234 0.80169 -0.13761 28137 2023-02-14 15:26:18,969 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.020277 Performance: 304.718 ns/day 0.079 hours/ns 35.268 steps/s 2023-02-14 15:26:19,874 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93200 9320 130 -16537 14248 -30784 -30784 0.8233 0.80232 -0.13803 28143 2023-02-14 15:26:21,895 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020438 Performance: 304.708 ns/day 0.079 hours/ns 35.267 steps/s 2023-02-14 15:26:23,324 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93300 9330 129.43 -16338 14186 -30523 -30523 0.82264 0.80183 -0.13875 28177 2023-02-14 15:26:25,368 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020349 Performance: 304.634 ns/day 0.079 hours/ns 35.259 steps/s 2023-02-14 15:26:26,116 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93400 9340 131.27 -16090 14388 -30478 -30478 0.82294 0.80136 -0.13921 28212 2023-02-14 15:26:28,166 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020226 Performance: 304.639 ns/day 0.079 hours/ns 35.259 steps/s 2023-02-14 15:26:28,745 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 9350 130.96 -16273 14353 -30626 -30626 0.82361 0.80187 -0.14058 28223 2023-02-14 15:26:30,805 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.020650 Performance: 304.661 ns/day 0.079 hours/ns 35.262 steps/s 2023-02-14 15:26:31,417 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93600 9360 127.9 -16368 14018 -30386 -30386 0.8246 0.8025 -0.14098 28284 2023-02-14 15:26:33,570 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.021060 Performance: 304.669 ns/day 0.079 hours/ns 35.263 steps/s 2023-02-14 15:26:34,188 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93700 9370 130.26 -16301 14277 -30578 -30578 0.82725 0.80187 -0.14127 28289 2023-02-14 15:26:36,424 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020384 Performance: 304.667 ns/day 0.079 hours/ns 35.262 steps/s 2023-02-14 15:26:37,072 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93800 9380 130.01 -16371 14250 -30621 -30621 0.82711 0.80325 -0.14026 28341 2023-02-14 15:26:39,174 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.020340 Performance: 304.677 ns/day 0.079 hours/ns 35.264 steps/s 2023-02-14 15:26:39,791 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 9390 130.51 -16377 14304 -30681 -30681 0.82866 0.80328 -0.14062 28394 2023-02-14 15:26:41,919 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.020422 Performance: 304.688 ns/day 0.079 hours/ns 35.265 steps/s 2023-02-14 15:26:42,563 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 9400 131.06 -16300 14365 -30665 -30665 0.82972 0.80363 -0.14012 28440 2023-02-14 15:26:44,606 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020319 Performance: 304.704 ns/day 0.079 hours/ns 35.267 steps/s 2023-02-14 15:26:45,237 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 9410 130.27 -16443 14277 -30720 -30720 0.82982 0.80473 -0.14013 28468 2023-02-14 15:26:47,295 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020402 Performance: 304.721 ns/day 0.079 hours/ns 35.269 steps/s 2023-02-14 15:26:48,025 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94200 9420 130.22 -16293 14272 -30565 -30565 0.83018 0.80534 -0.13951 28491 2023-02-14 15:26:50,069 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020325 Performance: 304.728 ns/day 0.079 hours/ns 35.269 steps/s 2023-02-14 15:26:50,815 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94300 9430 129.38 -16478 14180 -30659 -30659 0.83018 0.80553 -0.13837 28518 2023-02-14 15:26:52,837 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.020538 Performance: 304.736 ns/day 0.079 hours/ns 35.270 steps/s 2023-02-14 15:26:53,238 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94400 9440 127.71 -16540 13998 -30537 -30537 0.83005 0.80709 -0.13746 28544 2023-02-14 15:26:55,521 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020276 Performance: 304.753 ns/day 0.079 hours/ns 35.272 steps/s 2023-02-14 15:26:56,083 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 9450 130.02 -16356 14250 -30606 -30606 0.829 0.8082 -0.13803 28576 2023-02-14 15:26:58,217 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.020253 Performance: 304.769 ns/day 0.079 hours/ns 35.274 steps/s 2023-02-14 15:26:58,734 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94600 9460 130.61 -15999 14315 -30314 -30314 0.82965 0.80885 -0.13761 28623 2023-02-14 15:27:00,952 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020524 Performance: 304.780 ns/day 0.079 hours/ns 35.275 steps/s 2023-02-14 15:27:01,524 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94700 9470 130.41 -16004 14293 -30297 -30297 0.83148 0.80919 -0.13686 28643 2023-02-14 15:27:03,665 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.020306 Performance: 304.794 ns/day 0.079 hours/ns 35.277 steps/s 2023-02-14 15:27:04,390 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94800 9480 130.62 -16370 14316 -30687 -30687 0.83102 0.81034 -0.13673 28683 2023-02-14 15:27:06,408 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.020323 Performance: 304.804 ns/day 0.079 hours/ns 35.278 steps/s 2023-02-14 15:27:07,122 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94900 9490 130.15 -16549 14264 -30813 -30813 0.83281 0.81029 -0.137 28704 2023-02-14 15:27:09,136 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020431 Performance: 304.816 ns/day 0.079 hours/ns 35.280 steps/s 2023-02-14 15:27:09,568 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 9500 129.47 -16763 14190 -30953 -30953 0.83293 0.81205 -0.13789 28751 2023-02-14 15:27:11,848 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.020438 Performance: 304.830 ns/day 0.079 hours/ns 35.281 steps/s 2023-02-14 15:27:12,350 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95100 9510 128.16 -16843 14046 -30889 -30889 0.83422 0.81324 -0.13848 28800 2023-02-14 15:27:14,559 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020389 Performance: 304.844 ns/day 0.079 hours/ns 35.283 steps/s 2023-02-14 15:27:15,099 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95200 9520 129.9 -16243 14237 -30480 -30480 0.83464 0.81365 -0.13952 28837 2023-02-14 15:27:17,338 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.020304 Performance: 304.850 ns/day 0.079 hours/ns 35.284 steps/s 2023-02-14 15:27:17,898 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95300 9530 130.84 -16322 14341 -30663 -30663 0.83549 0.8146 -0.13829 28865 2023-02-14 15:27:20,046 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020453 Performance: 304.865 ns/day 0.079 hours/ns 35.285 steps/s 2023-02-14 15:27:20,977 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95400 9540 129.04 -16557 14143 -30699 -30699 0.83485 0.81544 -0.13928 28903 2023-02-14 15:27:23,053 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020259 Performance: 304.845 ns/day 0.079 hours/ns 35.283 steps/s 2023-02-14 15:27:24,131 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 9550 129.38 -16386 14180 -30566 -30566 0.83551 0.81692 -0.14025 28921 2023-02-14 15:27:26,179 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020434 Performance: 304.812 ns/day 0.079 hours/ns 35.279 steps/s 2023-02-14 15:27:26,785 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95600 9560 130.56 -16054 14310 -30364 -30364 0.83649 0.81791 -0.13921 28984 2023-02-14 15:27:29,078 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020333 Performance: 304.805 ns/day 0.079 hours/ns 35.278 steps/s 2023-02-14 15:27:29,909 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95700 9570 129.38 -16226 14180 -30406 -30406 0.83692 0.82003 -0.1402 28989 2023-02-14 15:27:32,069 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020340 Performance: 304.788 ns/day 0.079 hours/ns 35.276 steps/s 2023-02-14 15:27:32,849 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95800 9580 129.71 -16398 14217 -30615 -30615 0.83822 0.8214 -0.14107 29012 2023-02-14 15:27:34,910 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020360 Performance: 304.787 ns/day 0.079 hours/ns 35.276 steps/s 2023-02-14 15:27:35,358 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95900 9590 130.17 -16219 14267 -30485 -30485 0.83924 0.82264 -0.14226 29032 2023-02-14 15:27:37,629 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020356 Performance: 304.800 ns/day 0.079 hours/ns 35.278 steps/s 2023-02-14 15:27:38,163 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 9600 129.84 -16163 14230 -30394 -30394 0.84123 0.82362 -0.14174 29065 2023-02-14 15:27:40,353 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.020567 Performance: 304.812 ns/day 0.079 hours/ns 35.279 steps/s 2023-02-14 15:27:41,100 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96100 9610 129.69 -16244 14214 -30458 -30458 0.84157 0.82454 -0.1411 29078 2023-02-14 15:27:43,123 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020379 Performance: 304.819 ns/day 0.079 hours/ns 35.280 steps/s 2023-02-14 15:27:43,789 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96200 9620 130.53 -16405 14306 -30711 -30711 0.84249 0.82565 -0.14091 29105 2023-02-14 15:27:45,825 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.020416 Performance: 304.834 ns/day 0.079 hours/ns 35.282 steps/s 2023-02-14 15:27:46,457 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96300 9630 132.04 -16254 14471 -30726 -30726 0.84317 0.82688 -0.14149 29123 2023-02-14 15:27:48,502 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020347 Performance: 304.852 ns/day 0.079 hours/ns 35.284 steps/s 2023-02-14 15:27:49,193 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96400 9640 129.78 -16467 14225 -30692 -30692 0.84408 0.82667 -0.14121 29165 2023-02-14 15:27:51,220 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020328 Performance: 304.865 ns/day 0.079 hours/ns 35.285 steps/s 2023-02-14 15:27:51,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 9650 130.11 -16408 14260 -30668 -30668 0.84496 0.82695 -0.14134 29216 2023-02-14 15:27:54,025 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020277 Performance: 304.868 ns/day 0.079 hours/ns 35.286 steps/s 2023-02-14 15:27:54,432 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96600 9660 130.53 -16254 14306 -30559 -30559 0.84462 0.8281 -0.1405 29222 2023-02-14 15:27:56,733 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020382 Performance: 304.882 ns/day 0.079 hours/ns 35.287 steps/s 2023-02-14 15:27:57,477 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96700 9670 129.79 -16220 14225 -30445 -30445 0.84378 0.83 -0.14052 29279 2023-02-14 15:27:59,497 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.020315 Performance: 304.890 ns/day 0.079 hours/ns 35.288 steps/s 2023-02-14 15:27:59,968 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96800 9680 129.96 -16223 14244 -30466 -30466 0.84507 0.83008 -0.14003 29288 2023-02-14 15:28:02,266 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020413 Performance: 304.897 ns/day 0.079 hours/ns 35.289 steps/s 2023-02-14 15:28:02,989 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96900 9690 129.89 -16486 14236 -30722 -30722 0.84622 0.82999 -0.14136 29345 2023-02-14 15:28:05,033 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020324 Performance: 304.904 ns/day 0.079 hours/ns 35.290 steps/s 2023-02-14 15:28:05,627 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 9700 127.82 -16507 14009 -30516 -30516 0.84475 0.83144 -0.1409 29365 2023-02-14 15:28:07,779 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.023733 Performance: 304.914 ns/day 0.079 hours/ns 35.291 steps/s 2023-02-14 15:28:08,280 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 9710 130.97 -16216 14354 -30570 -30570 0.84456 0.83309 -0.14119 29388 2023-02-14 15:28:10,493 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020407 Performance: 304.927 ns/day 0.079 hours/ns 35.293 steps/s 2023-02-14 15:28:11,653 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97200 9720 127.66 -16395 13992 -30387 -30387 0.84519 0.83285 -0.141 29450 2023-02-14 15:28:13,710 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020552 Performance: 304.885 ns/day 0.079 hours/ns 35.288 steps/s 2023-02-14 15:28:14,302 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97300 9730 128.25 -16559 14056 -30615 -30615 0.84557 0.83336 -0.14157 29470 2023-02-14 15:28:16,450 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.020457 Performance: 304.895 ns/day 0.079 hours/ns 35.289 steps/s 2023-02-14 15:28:17,270 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97400 9740 128.39 -16608 14072 -30680 -30680 0.84795 0.8337 -0.14159 29481 2023-02-14 15:28:19,562 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020345 Performance: 304.865 ns/day 0.079 hours/ns 35.285 steps/s 2023-02-14 15:28:20,383 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 9750 128.84 -16543 14121 -30663 -30663 0.8482 0.83357 -0.14328 29493 2023-02-14 15:28:22,402 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020556 Performance: 304.864 ns/day 0.079 hours/ns 35.285 steps/s 2023-02-14 15:28:23,058 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97600 9760 129.2 -16685 14160 -30845 -30845 0.84944 0.8341 -0.14248 29528 2023-02-14 15:28:25,198 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020362 Performance: 304.868 ns/day 0.079 hours/ns 35.286 steps/s 2023-02-14 15:28:25,869 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97700 9770 129.52 -16741 14195 -30936 -30936 0.8487 0.83529 -0.14266 29577 2023-02-14 15:28:27,894 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020452 Performance: 304.883 ns/day 0.079 hours/ns 35.287 steps/s 2023-02-14 15:28:28,592 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97800 9780 130.65 -16496 14320 -30816 -30816 0.84927 0.83775 -0.14236 29587 2023-02-14 15:28:30,610 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.020404 Performance: 304.896 ns/day 0.079 hours/ns 35.289 steps/s 2023-02-14 15:28:31,281 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97900 9790 129.52 -16398 14195 -30594 -30594 0.84866 0.83914 -0.14259 29616 2023-02-14 15:28:33,305 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020380 Performance: 304.912 ns/day 0.079 hours/ns 35.291 steps/s 2023-02-14 15:28:33,917 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 9800 130.05 -16495 14254 -30749 -30749 0.84965 0.83997 -0.14142 29655 2023-02-14 15:28:36,116 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.020508 Performance: 304.914 ns/day 0.079 hours/ns 35.291 steps/s 2023-02-14 15:28:36,691 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98100 9810 131.42 -16420 14404 -30824 -30824 0.85045 0.83909 -0.14171 29674 2023-02-14 15:28:38,814 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020295 Performance: 304.929 ns/day 0.079 hours/ns 35.293 steps/s 2023-02-14 15:28:39,395 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98200 9820 131.48 -16135 14411 -30546 -30546 0.85042 0.83967 -0.14197 29712 2023-02-14 15:28:41,566 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020388 Performance: 304.938 ns/day 0.079 hours/ns 35.294 steps/s 2023-02-14 15:28:42,052 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98300 9830 130.52 -16574 14305 -30879 -30879 0.85077 0.83982 -0.14298 29744 2023-02-14 15:28:44,250 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.020339 Performance: 304.954 ns/day 0.079 hours/ns 35.296 steps/s 2023-02-14 15:28:44,921 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98400 9840 130.16 -16586 14266 -30851 -30851 0.85001 0.84107 -0.14404 29798 2023-02-14 15:28:46,946 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.020369 Performance: 304.969 ns/day 0.079 hours/ns 35.297 steps/s 2023-02-14 15:28:48,525 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 9850 129.81 -16544 14228 -30772 -30772 0.85101 0.84146 -0.14441 29812 2023-02-14 15:28:50,542 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.020400 Performance: 304.886 ns/day 0.079 hours/ns 35.288 steps/s 2023-02-14 15:28:51,261 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98600 9860 129.93 -16221 14240 -30462 -30462 0.85202 0.84264 -0.14351 29849 2023-02-14 15:28:53,549 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.021971 Performance: 304.867 ns/day 0.079 hours/ns 35.286 steps/s 2023-02-14 15:28:54,227 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98700 9870 130.67 -16092 14322 -30414 -30414 0.85224 0.84298 -0.14416 29884 2023-02-14 15:28:56,250 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.020402 Performance: 304.881 ns/day 0.079 hours/ns 35.287 steps/s 2023-02-14 15:28:57,055 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98800 9880 130.73 -16222 14328 -30549 -30549 0.85222 0.84473 -0.14378 29917 2023-02-14 15:28:59,075 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.020358 Performance: 304.882 ns/day 0.079 hours/ns 35.287 steps/s 2023-02-14 15:28:59,962 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98900 9890 129.27 -16282 14168 -30449 -30449 0.85275 0.8453 -0.14483 29932 2023-02-14 15:29:01,997 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.020333 Performance: 304.873 ns/day 0.079 hours/ns 35.286 steps/s 2023-02-14 15:29:02,658 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 9900 129.21 -16322 14162 -30483 -30483 0.85367 0.84668 -0.14556 29975 2023-02-14 15:29:04,704 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.020456 Performance: 304.887 ns/day 0.079 hours/ns 35.288 steps/s 2023-02-14 15:29:05,329 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 9910 128.56 -16331 14090 -30422 -30422 0.85491 0.84784 -0.14458 30001 2023-02-14 15:29:07,349 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.020304 Performance: 304.907 ns/day 0.079 hours/ns 35.290 steps/s 2023-02-14 15:29:07,934 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99200 9920 130.98 -16011 14355 -30366 -30366 0.85542 0.84866 -0.14496 30029 2023-02-14 15:29:10,069 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.020293 Performance: 304.919 ns/day 0.079 hours/ns 35.292 steps/s 2023-02-14 15:29:10,716 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99300 9930 130.11 -16306 14260 -30566 -30566 0.85531 0.84904 -0.14629 30059 2023-02-14 15:29:12,762 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.020320 Performance: 304.935 ns/day 0.079 hours/ns 35.293 steps/s 2023-02-14 15:29:13,464 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99400 9940 130.86 -15823 14342 -30165 -30165 0.85698 0.84946 -0.14667 30099 2023-02-14 15:29:15,484 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.020350 Performance: 304.947 ns/day 0.079 hours/ns 35.295 steps/s 2023-02-14 15:29:16,044 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 9950 130.07 -16123 14256 -30379 -30379 0.85889 0.85012 -0.14671 30114 2023-02-14 15:29:18,196 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.020473 Performance: 304.960 ns/day 0.079 hours/ns 35.296 steps/s 2023-02-14 15:29:19,075 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99600 9960 131.05 -16045 14363 -30409 -30409 0.85936 0.85096 -0.14718 30161 2023-02-14 15:29:21,201 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.020455 Performance: 304.941 ns/day 0.079 hours/ns 35.294 steps/s 2023-02-14 15:29:21,890 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99700 9970 129.19 -16211 14159 -30370 -30370 0.86049 0.85226 -0.14875 30170 2023-02-14 15:29:23,950 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.020295 Performance: 304.950 ns/day 0.079 hours/ns 35.295 steps/s 2023-02-14 15:29:24,661 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99800 9980 129.65 -16219 14210 -30429 -30429 0.86182 0.85302 -0.14732 30201 2023-02-14 15:29:26,797 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.020413 Performance: 304.949 ns/day 0.079 hours/ns 35.295 steps/s 2023-02-14 15:29:27,384 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99900 9990 131.31 -16091 14392 -30482 -30482 0.86068 0.85525 -0.14738 30233 2023-02-14 15:29:29,459 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.020317 Performance: 304.967 ns/day 0.079 hours/ns 35.297 steps/s 2023-02-14 15:29:29,954 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 10000 130.02 -16452 14251 -30702 -30702 0.8591 0.85576 -0.14742 30260 2023-02-14 15:29:29,955 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:47:15.722177 Setup time: 00:00:02.106891 MD loop time: 00:47:13.615286