2023-02-14 13:54:07,243 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 13:54:07,245 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.41/T=160/config.tomli as .toml 2023-02-14 13:54:07,263 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.41/T=160/config.tomli as .toml file 2023-02-14 13:54:07,264 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/559024/out_tempseries_test/a=6.41/T=160/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: 160 target_temperature: 160 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=160/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=160/config.tomli out_tempseries_test/a=6.41/T=160/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.41/T=160 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-14 13:54:07,437 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-14 13:54:07,457 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 17536.198304351998, actual kinetic energy generated: 17536.19869761944 2023-02-14 13:54:07,941 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-14 13:54:09,560 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 160 -21366 17536 -38902 -38902 0.00095243 -0.00016191 0.00081909 -0.00017144 2023-02-14 13:54:09,560 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-14 13:54:11,639 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020402 Performance: 419.837 ns/day 0.057 hours/ns 48.592 steps/s 2023-02-14 13:54:11,999 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 10 158.01 -9980.3 17318 -27298 -27298 7.6195e-05 -0.0017144 0.0028764 89.39 2023-02-14 13:54:14,355 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.020429 Performance: 362.220 ns/day 0.066 hours/ns 41.924 steps/s 2023-02-14 13:54:14,803 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 20 161.15 -9737.8 17662 -27400 -27400 0.0012191 -0.00060956 0.0032573 129.43 2023-02-14 13:54:17,081 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.020536 Performance: 345.815 ns/day 0.069 hours/ns 40.025 steps/s 2023-02-14 13:54:17,923 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 30 160.5 -9597.6 17591 -27188 -27188 0.0011048 -3.8097e-05 0.0032764 164.85 2023-02-14 13:54:20,015 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020194 Performance: 331.393 ns/day 0.072 hours/ns 38.356 steps/s 2023-02-14 13:54:20,826 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 40 158.19 -9839.7 17338 -27178 -27178 0.0015477 -7.6195e-05 0.0029478 195.33 2023-02-14 13:54:22,845 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.020255 Performance: 325.837 ns/day 0.074 hours/ns 37.713 steps/s 2023-02-14 13:54:23,383 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 50 158.64 -9933 17387 -27320 -27320 0.002743 7.6195e-05 0.0027811 229.93 2023-02-14 13:54:25,594 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.020368 Performance: 323.862 ns/day 0.074 hours/ns 37.484 steps/s 2023-02-14 13:54:26,173 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 60 159.04 -9848.3 17431 -27279 -27279 0.0019811 0.001743 0.0020954 252.25 2023-02-14 13:54:28,326 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.020528 Performance: 322.747 ns/day 0.074 hours/ns 37.355 steps/s 2023-02-14 13:54:28,883 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 70 160.21 -9529 17559 -27088 -27088 0.0024382 0.004305 0.0017906 283.68 2023-02-14 13:54:30,904 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020280 Performance: 324.249 ns/day 0.074 hours/ns 37.529 steps/s 2023-02-14 13:54:31,332 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 80 160.35 -9366.1 17574 -26940 -26940 0.003524 0.0049527 0.0032573 315.26 2023-02-14 13:54:33,488 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.020347 Performance: 325.347 ns/day 0.074 hours/ns 37.656 steps/s 2023-02-14 13:54:34,019 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 90 161.84 -9643.2 17738 -27381 -27381 0.0042288 0.0056765 0.0038859 337.99 2023-02-14 13:54:36,045 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020330 Performance: 326.558 ns/day 0.073 hours/ns 37.796 steps/s 2023-02-14 13:54:36,718 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 100 159.08 -9598.2 17436 -27034 -27034 0.005486 0.0067242 0.0028573 398.58 2023-02-14 13:54:38,763 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020429 Performance: 325.749 ns/day 0.074 hours/ns 37.702 steps/s 2023-02-14 13:54:39,310 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 110 161.04 -9644.3 17651 -27295 -27295 0.0048765 0.0066861 0.0033145 417.96 2023-02-14 13:54:41,351 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020259 Performance: 326.403 ns/day 0.074 hours/ns 37.778 steps/s 2023-02-14 13:54:41,678 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 120 160.39 -9687.7 17579 -27266 -27266 0.004224 0.0094482 0.0020192 425.25 2023-02-14 13:54:43,921 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020388 Performance: 327.138 ns/day 0.073 hours/ns 37.863 steps/s 2023-02-14 13:54:44,298 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 130 161.66 -9641.6 17718 -27359 -27359 0.0053717 0.0095148 0.00080005 455.66 2023-02-14 13:54:46,459 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.020562 Performance: 328.050 ns/day 0.073 hours/ns 37.969 steps/s 2023-02-14 13:54:46,959 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 140 159.35 -9862.1 17465 -27327 -27327 0.0074123 0.0096529 0.00049527 478.05 2023-02-14 13:54:49,026 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020420 Performance: 328.607 ns/day 0.073 hours/ns 38.033 steps/s 2023-02-14 13:54:49,328 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 150 162.59 -9448.2 17820 -27268 -27268 0.0079052 0.0094672 3.8097e-05 514.75 2023-02-14 13:54:51,585 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020511 Performance: 329.154 ns/day 0.073 hours/ns 38.097 steps/s 2023-02-14 13:54:52,137 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 160 159.77 -9812.5 17511 -27323 -27323 0.010172 0.008229 -0.00068575 556.71 2023-02-14 13:54:54,159 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020295 Performance: 329.529 ns/day 0.073 hours/ns 38.140 steps/s 2023-02-14 13:54:54,673 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 170 158.73 -9766 17397 -27163 -27163 0.010324 0.0091815 -0.00049527 606.47 2023-02-14 13:54:56,696 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020308 Performance: 330.127 ns/day 0.073 hours/ns 38.209 steps/s 2023-02-14 13:54:57,001 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 180 159.51 -9742 17483 -27225 -27225 0.01181 0.0099863 -0.00060956 614.56 2023-02-14 13:54:59,262 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020437 Performance: 330.465 ns/day 0.073 hours/ns 38.248 steps/s 2023-02-14 13:54:59,778 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 190 159.66 -9644 17499 -27143 -27143 0.010972 0.010401 -0.00045717 638.02 2023-02-14 13:55:01,879 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.020220 Performance: 330.447 ns/day 0.073 hours/ns 38.246 steps/s 2023-02-14 13:55:02,401 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 200 158.6 -9776.3 17383 -27159 -27159 0.010934 0.012325 0.00019049 642.73 2023-02-14 13:55:04,516 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020436 Performance: 330.316 ns/day 0.073 hours/ns 38.231 steps/s 2023-02-14 13:55:05,009 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 210 162.81 -9386 17845 -27231 -27231 0.011696 0.013144 0.0012191 672.98 2023-02-14 13:55:07,120 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020510 Performance: 330.380 ns/day 0.073 hours/ns 38.238 steps/s 2023-02-14 13:55:07,737 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 220 162.08 -9394.6 17764 -27159 -27159 0.014401 0.012477 0.0017525 720.34 2023-02-14 13:55:09,786 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.020488 Performance: 330.104 ns/day 0.073 hours/ns 38.206 steps/s 2023-02-14 13:55:10,270 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 230 161.78 -9528 17732 -27260 -27260 0.014458 0.011991 0.0017811 726.26 2023-02-14 13:55:12,354 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.020424 Performance: 330.360 ns/day 0.073 hours/ns 38.236 steps/s 2023-02-14 13:55:12,913 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 240 158.29 -9897.3 17349 -27246 -27246 0.016306 0.011782 0.00068575 774.73 2023-02-14 13:55:14,966 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020558 Performance: 330.378 ns/day 0.073 hours/ns 38.238 steps/s 2023-02-14 13:55:15,351 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 250 160.12 -9644.4 17549 -27193 -27193 0.01661 0.012572 0.00072385 796.01 2023-02-14 13:55:17,563 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020367 Performance: 330.467 ns/day 0.073 hours/ns 38.248 steps/s 2023-02-14 13:55:18,116 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 260 158.46 -9643.5 17368 -27011 -27011 0.017525 0.013258 0.00053336 816.68 2023-02-14 13:55:20,140 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.020400 Performance: 330.644 ns/day 0.073 hours/ns 38.269 steps/s 2023-02-14 13:55:20,716 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 270 160.4 -9725.6 17580 -27306 -27306 0.020068 0.014172 0.0019811 839.62 2023-02-14 13:55:22,743 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.020488 Performance: 330.688 ns/day 0.073 hours/ns 38.274 steps/s 2023-02-14 13:55:23,340 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 280 161.05 -9429.4 17651 -27081 -27081 0.021239 0.01521 0.0020096 849.63 2023-02-14 13:55:25,369 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020570 Performance: 330.632 ns/day 0.073 hours/ns 38.268 steps/s 2023-02-14 13:55:25,819 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 290 159.36 -9790.1 17466 -27256 -27256 0.022611 0.014782 0.0021716 873.64 2023-02-14 13:55:27,967 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.020449 Performance: 330.694 ns/day 0.073 hours/ns 38.275 steps/s 2023-02-14 13:55:28,394 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 300 161.26 -9527.2 17674 -27201 -27201 0.021335 0.015468 0.001943 921.44 2023-02-14 13:55:30,553 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020582 Performance: 330.804 ns/day 0.073 hours/ns 38.288 steps/s 2023-02-14 13:55:31,021 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 310 159.87 -9660.1 17521 -27181 -27181 0.02202 0.015677 0.0020763 986.48 2023-02-14 13:55:33,164 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.020566 Performance: 330.806 ns/day 0.073 hours/ns 38.288 steps/s 2023-02-14 13:55:33,650 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 320 158.5 -9766.2 17372 -27138 -27138 0.023239 0.016572 0.0016668 1014.4 2023-02-14 13:55:35,758 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020326 Performance: 330.877 ns/day 0.073 hours/ns 38.296 steps/s 2023-02-14 13:55:36,186 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 330 160.37 -9668.3 17576 -27245 -27245 0.02422 0.015201 0.001181 1041.6 2023-02-14 13:55:38,352 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.020397 Performance: 330.941 ns/day 0.073 hours/ns 38.303 steps/s 2023-02-14 13:55:38,944 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 340 159.15 -9658.8 17443 -27101 -27101 0.026325 0.016991 0.00099053 1073.6 2023-02-14 13:55:40,969 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.020442 Performance: 330.916 ns/day 0.073 hours/ns 38.300 steps/s 2023-02-14 13:55:41,385 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 350 162.08 -9484.1 17764 -27249 -27249 0.026782 0.017144 0.0010001 1133 2023-02-14 13:55:43,566 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020385 Performance: 330.965 ns/day 0.073 hours/ns 38.306 steps/s 2023-02-14 13:55:44,265 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 360 161.78 -9517.9 17731 -27249 -27249 0.027292 0.016649 0.00049527 1135.3 2023-02-14 13:55:46,292 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020505 Performance: 330.569 ns/day 0.073 hours/ns 38.260 steps/s 2023-02-14 13:55:46,832 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 370 159.75 -9711.6 17509 -27220 -27220 0.029335 0.018344 0.0011429 1167.7 2023-02-14 13:55:49,114 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.020389 Performance: 329.880 ns/day 0.073 hours/ns 38.181 steps/s 2023-02-14 13:55:49,586 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 380 161.46 -9608.5 17696 -27304 -27304 0.030421 0.01903 0.0017525 1167.6 2023-02-14 13:55:51,784 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.020435 Performance: 329.716 ns/day 0.073 hours/ns 38.162 steps/s 2023-02-14 13:55:52,359 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 390 159.81 -9737.5 17516 -27253 -27253 0.029716 0.020973 0.00087624 1199 2023-02-14 13:55:54,384 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020252 Performance: 329.780 ns/day 0.073 hours/ns 38.169 steps/s 2023-02-14 13:55:54,839 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 400 159.45 -9773.4 17476 -27250 -27250 0.028954 0.021335 0.00080005 1220.8 2023-02-14 13:55:57,031 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.021267 Performance: 329.697 ns/day 0.073 hours/ns 38.159 steps/s 2023-02-14 13:55:57,602 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 410 159.63 -9657.2 17495 -27152 -27152 0.027983 0.021906 0.00049527 1233.7 2023-02-14 13:55:59,629 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020431 Performance: 329.765 ns/day 0.073 hours/ns 38.167 steps/s 2023-02-14 13:56:00,212 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 420 159.35 -9892.1 17465 -27357 -27357 0.028687 0.022544 -0.0003905 1261.8 2023-02-14 13:56:02,235 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020538 Performance: 329.805 ns/day 0.073 hours/ns 38.172 steps/s 2023-02-14 13:56:02,632 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 430 158.86 -9675.3 17411 -27086 -27086 0.027697 0.022858 -0.00094291 1277.7 2023-02-14 13:56:04,818 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020302 Performance: 329.910 ns/day 0.073 hours/ns 38.184 steps/s 2023-02-14 13:56:05,216 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 440 158.57 -9688.3 17379 -27067 -27067 0.029087 0.024006 -0.0012572 1320.5 2023-02-14 13:56:07,425 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020317 Performance: 329.943 ns/day 0.073 hours/ns 38.188 steps/s 2023-02-14 13:56:07,740 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 450 161.96 -9246.5 17751 -26998 -26998 0.031411 0.025868 -0.0010667 1340.5 2023-02-14 13:56:10,017 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020367 Performance: 330.017 ns/day 0.073 hours/ns 38.196 steps/s 2023-02-14 13:56:10,646 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 460 158.07 -9963.6 17325 -27288 -27288 0.031983 0.026573 -0.0022858 1389.1 2023-02-14 13:56:12,669 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020366 Performance: 329.926 ns/day 0.073 hours/ns 38.186 steps/s 2023-02-14 13:56:13,262 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 470 159.92 -9843.7 17527 -27371 -27371 0.032954 0.026725 -0.0018096 1386.1 2023-02-14 13:56:15,306 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.020476 Performance: 329.879 ns/day 0.073 hours/ns 38.180 steps/s 2023-02-14 13:56:15,785 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 480 158.63 -9903.5 17386 -27289 -27289 0.033964 0.027506 -0.0031049 1428.7 2023-02-14 13:56:17,944 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020478 Performance: 329.830 ns/day 0.073 hours/ns 38.175 steps/s 2023-02-14 13:56:18,498 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 490 159.85 -9689.4 17519 -27209 -27209 0.035926 0.027106 -0.0029335 1466.8 2023-02-14 13:56:20,526 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.020349 Performance: 329.925 ns/day 0.073 hours/ns 38.186 steps/s 2023-02-14 13:56:21,085 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 500 162.05 -9617.7 17760 -27378 -27378 0.036621 0.02863 -0.0029525 1471.3 2023-02-14 13:56:23,130 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020326 Performance: 329.960 ns/day 0.073 hours/ns 38.190 steps/s 2023-02-14 13:56:23,710 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 510 158.41 -9998 17362 -27360 -27360 0.036993 0.028497 -0.0021335 1498.2 2023-02-14 13:56:25,754 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020460 Performance: 329.948 ns/day 0.073 hours/ns 38.188 steps/s 2023-02-14 13:56:26,348 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 520 159.86 -9867.1 17520 -27388 -27388 0.037769 0.029497 -0.0028954 1518.1 2023-02-14 13:56:28,396 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020321 Performance: 329.891 ns/day 0.073 hours/ns 38.182 steps/s 2023-02-14 13:56:28,974 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 530 160.72 -9739.9 17615 -27355 -27355 0.038355 0.031202 -0.0031716 1550.1 2023-02-14 13:56:31,033 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020499 Performance: 329.851 ns/day 0.073 hours/ns 38.177 steps/s 2023-02-14 13:56:31,585 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 540 159.59 -9845.1 17491 -27336 -27336 0.039812 0.03183 -0.002924 1589.2 2023-02-14 13:56:33,622 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020500 Performance: 329.918 ns/day 0.073 hours/ns 38.185 steps/s 2023-02-14 13:56:34,131 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 550 161.44 -9577 17694 -27271 -27271 0.039736 0.031268 -0.003124 1637.7 2023-02-14 13:56:36,228 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020364 Performance: 329.948 ns/day 0.073 hours/ns 38.188 steps/s 2023-02-14 13:56:36,683 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 560 160.3 -9911.7 17569 -27481 -27481 0.039469 0.03263 -0.0022096 1637.6 2023-02-14 13:56:38,869 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.020368 Performance: 329.898 ns/day 0.073 hours/ns 38.183 steps/s 2023-02-14 13:56:39,476 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 570 160.02 -9696.7 17538 -27235 -27235 0.04065 0.032592 -0.0027049 1680.8 2023-02-14 13:56:41,532 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020365 Performance: 329.804 ns/day 0.073 hours/ns 38.172 steps/s 2023-02-14 13:56:42,345 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 580 161.3 -9550.7 17679 -27230 -27230 0.042288 0.032421 -0.0028954 1724.9 2023-02-14 13:56:44,433 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.020271 Performance: 329.205 ns/day 0.073 hours/ns 38.102 steps/s 2023-02-14 13:56:44,944 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 590 160.34 -9701.7 17573 -27275 -27275 0.042826 0.032992 -0.0018192 1760.1 2023-02-14 13:56:47,084 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.020501 Performance: 329.149 ns/day 0.073 hours/ns 38.096 steps/s 2023-02-14 13:56:47,845 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 600 158.85 -9998 17410 -27408 -27408 0.043945 0.033383 -0.0020001 1790.9 2023-02-14 13:56:49,874 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020511 Performance: 328.810 ns/day 0.073 hours/ns 38.057 steps/s 2023-02-14 13:56:50,535 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 610 162.31 -9251.4 17789 -27041 -27041 0.044345 0.033526 -0.0024382 1837.2 2023-02-14 13:56:52,554 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020633 Performance: 328.703 ns/day 0.073 hours/ns 38.044 steps/s 2023-02-14 13:56:53,281 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 620 161.29 -9521.1 17677 -27198 -27198 0.044345 0.033373 -0.0028811 1839.9 2023-02-14 13:56:55,302 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020309 Performance: 328.467 ns/day 0.073 hours/ns 38.017 steps/s 2023-02-14 13:56:55,901 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 630 163.59 -9120.8 17930 -27050 -27050 0.044402 0.032688 -0.0040621 1863.7 2023-02-14 13:56:57,989 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.020452 Performance: 328.357 ns/day 0.073 hours/ns 38.004 steps/s 2023-02-14 13:57:00,573 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 640 159.44 -9762.3 17475 -27238 -27238 0.044269 0.034745 -0.0034859 1898 2023-02-14 13:57:02,791 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.020362 Performance: 324.242 ns/day 0.074 hours/ns 37.528 steps/s 2023-02-14 13:57:04,095 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 650 159.92 -9775.9 17527 -27303 -27303 0.044498 0.034516 -0.0054003 1908.9 2023-02-14 13:57:06,130 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.020322 Performance: 323.003 ns/day 0.074 hours/ns 37.385 steps/s 2023-02-14 13:57:06,777 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 660 160.03 -9638 17540 -27178 -27178 0.043945 0.036007 -0.0044193 1977.3 2023-02-14 13:57:09,004 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020462 Performance: 322.645 ns/day 0.074 hours/ns 37.343 steps/s 2023-02-14 13:57:10,030 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 670 161.27 -9490.3 17675 -27165 -27165 0.04526 0.036916 -0.0046479 1993.4 2023-02-14 13:57:12,051 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.020346 Performance: 321.994 ns/day 0.075 hours/ns 37.268 steps/s 2023-02-14 13:57:12,919 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 680 160.32 -9654.8 17571 -27226 -27226 0.047965 0.038326 -0.0063242 2034.6 2023-02-14 13:57:14,941 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.020347 Performance: 321.634 ns/day 0.075 hours/ns 37.226 steps/s 2023-02-14 13:57:15,709 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 690 159 -9706.2 17426 -27133 -27133 0.048769 0.039802 -0.0062099 2053.2 2023-02-14 13:57:17,783 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020529 Performance: 321.367 ns/day 0.075 hours/ns 37.195 steps/s 2023-02-14 13:57:18,214 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 700 158.96 -9734 17422 -27157 -27157 0.048612 0.040002 -0.0061908 2068.4 2023-02-14 13:57:20,396 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020358 Performance: 321.496 ns/day 0.075 hours/ns 37.210 steps/s 2023-02-14 13:57:21,052 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 710 159.48 -9861.1 17479 -27340 -27340 0.047546 0.039717 -0.0064194 2089 2023-02-14 13:57:23,076 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020401 Performance: 321.507 ns/day 0.075 hours/ns 37.211 steps/s 2023-02-14 13:57:23,676 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 720 158.73 -9714 17397 -27111 -27111 0.048307 0.039088 -0.0053336 2110.9 2023-02-14 13:57:25,701 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.020448 Performance: 321.609 ns/day 0.075 hours/ns 37.223 steps/s 2023-02-14 13:57:26,208 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 730 159.31 -9795.2 17461 -27256 -27256 0.048874 0.039116 -0.0054098 2116.9 2023-02-14 13:57:28,448 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020424 Performance: 321.511 ns/day 0.075 hours/ns 37.212 steps/s 2023-02-14 13:57:28,956 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 740 160.28 -9543.9 17566 -27110 -27110 0.050289 0.039688 -0.0055003 2152.6 2023-02-14 13:57:31,161 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020276 Performance: 321.471 ns/day 0.075 hours/ns 37.207 steps/s 2023-02-14 13:57:32,434 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 750 156.71 -10009 17176 -27185 -27185 0.051536 0.040688 -0.0053432 2153.3 2023-02-14 13:57:34,455 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020425 Performance: 320.520 ns/day 0.075 hours/ns 37.097 steps/s 2023-02-14 13:57:35,597 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 760 160.69 -9612.6 17612 -27224 -27224 0.051241 0.041469 -0.0056765 2191.9 2023-02-14 13:57:37,895 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.020376 Performance: 319.374 ns/day 0.075 hours/ns 36.965 steps/s 2023-02-14 13:57:41,873 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 770 160.8 -9762.7 17624 -27387 -27387 0.050746 0.041888 -0.0052574 2213.6 2023-02-14 13:57:43,996 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.020367 Performance: 314.317 ns/day 0.076 hours/ns 36.379 steps/s 2023-02-14 13:57:45,002 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 780 160.04 -9873.4 17541 -27414 -27414 0.05107 0.042764 -0.0061146 2247.1 2023-02-14 13:57:47,048 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020354 Performance: 313.878 ns/day 0.076 hours/ns 36.328 steps/s 2023-02-14 13:57:48,003 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 790 161.42 -9725.8 17691 -27417 -27417 0.052946 0.042212 -0.0069623 2246.3 2023-02-14 13:57:50,075 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.020462 Performance: 313.488 ns/day 0.077 hours/ns 36.283 steps/s 2023-02-14 13:57:50,650 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 800 160.56 -9754.8 17597 -27352 -27352 0.054251 0.041736 -0.0064766 2255.5 2023-02-14 13:57:52,773 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020484 Performance: 313.569 ns/day 0.077 hours/ns 36.293 steps/s 2023-02-14 13:57:53,348 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 810 161.77 -9511.7 17730 -27241 -27241 0.055032 0.043498 -0.0081719 2286.3 2023-02-14 13:57:55,371 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.020414 Performance: 313.789 ns/day 0.076 hours/ns 36.318 steps/s 2023-02-14 13:57:55,947 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 820 162.02 -9554.5 17758 -27313 -27313 0.055251 0.044726 -0.0086195 2308.3 2023-02-14 13:57:58,026 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020426 Performance: 313.924 ns/day 0.076 hours/ns 36.334 steps/s 2023-02-14 13:57:58,648 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 830 161.2 -9340.7 17668 -27008 -27008 0.056994 0.046726 -0.0091624 2359.1 2023-02-14 13:58:00,671 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020394 Performance: 314.069 ns/day 0.076 hours/ns 36.351 steps/s 2023-02-14 13:58:01,583 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 840 162.71 -9475 17833 -27308 -27308 0.056727 0.047012 -0.0088386 2371.5 2023-02-14 13:58:03,606 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.020434 Performance: 313.822 ns/day 0.076 hours/ns 36.322 steps/s 2023-02-14 13:58:04,239 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 850 159.86 -9744.5 17521 -27266 -27266 0.056946 0.046669 -0.010058 2411.9 2023-02-14 13:58:06,266 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020422 Performance: 313.945 ns/day 0.076 hours/ns 36.336 steps/s 2023-02-14 13:58:06,723 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 860 158.11 -9996.1 17330 -27326 -27326 0.057032 0.048279 -0.010724 2424.1 2023-02-14 13:58:08,902 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.020399 Performance: 314.098 ns/day 0.076 hours/ns 36.354 steps/s 2023-02-14 13:58:09,453 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 870 160.08 -9558.6 17545 -27104 -27104 0.058175 0.050022 -0.011458 2486.2 2023-02-14 13:58:11,520 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020314 Performance: 314.271 ns/day 0.076 hours/ns 36.374 steps/s 2023-02-14 13:58:11,941 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 880 159.77 -9775.1 17511 -27286 -27286 0.056737 0.051136 -0.012001 2523.5 2023-02-14 13:58:14,233 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.020376 Performance: 314.317 ns/day 0.076 hours/ns 36.379 steps/s 2023-02-14 13:58:14,737 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 890 162.21 -9536.2 17778 -27314 -27314 0.058118 0.052117 -0.013182 2535.2 2023-02-14 13:58:16,833 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.021879 Performance: 314.506 ns/day 0.076 hours/ns 36.401 steps/s 2023-02-14 13:58:17,272 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 900 158.33 -9958.6 17353 -27312 -27312 0.05787 0.05246 -0.012839 2585 2023-02-14 13:58:19,418 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020475 Performance: 314.710 ns/day 0.076 hours/ns 36.425 steps/s 2023-02-14 13:58:19,885 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 910 158.02 -10092 17319 -27411 -27411 0.059051 0.053489 -0.011239 2597.3 2023-02-14 13:58:22,077 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020443 Performance: 314.817 ns/day 0.076 hours/ns 36.437 steps/s 2023-02-14 13:58:22,850 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 920 160.44 -9586.8 17584 -27171 -27171 0.05946 0.053955 -0.012153 2650.6 2023-02-14 13:58:24,922 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020395 Performance: 314.694 ns/day 0.076 hours/ns 36.423 steps/s 2023-02-14 13:58:25,544 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 930 161.32 -9458.2 17681 -27139 -27139 0.05947 0.054689 -0.010382 2675.6 2023-02-14 13:58:27,583 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020205 Performance: 314.796 ns/day 0.076 hours/ns 36.435 steps/s 2023-02-14 13:58:28,123 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 940 161.9 -9418.5 17744 -27163 -27163 0.059832 0.054508 -0.011182 2681.8 2023-02-14 13:58:30,310 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020388 Performance: 314.818 ns/day 0.076 hours/ns 36.437 steps/s 2023-02-14 13:58:30,917 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 950 162.16 -9547.6 17773 -27321 -27321 0.061651 0.055813 -0.010324 2719.5 2023-02-14 13:58:32,936 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020351 Performance: 314.959 ns/day 0.076 hours/ns 36.454 steps/s 2023-02-14 13:58:33,370 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 960 159.98 -9504.8 17534 -27039 -27039 0.062689 0.055927 -0.011796 2753 2023-02-14 13:58:35,552 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020435 Performance: 315.110 ns/day 0.076 hours/ns 36.471 steps/s 2023-02-14 13:58:35,986 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 970 159.68 -9664 17501 -27165 -27165 0.063813 0.058184 -0.012572 2763.3 2023-02-14 13:58:38,189 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020492 Performance: 315.234 ns/day 0.076 hours/ns 36.485 steps/s 2023-02-14 13:58:38,960 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 980 161.14 -9560.4 17661 -27221 -27221 0.063899 0.05928 -0.012363 2813.9 2023-02-14 13:58:40,998 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020318 Performance: 315.154 ns/day 0.076 hours/ns 36.476 steps/s 2023-02-14 13:58:41,472 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 990 160.98 -9522.6 17644 -27167 -27167 0.06347 0.060346 -0.012915 2824.2 2023-02-14 13:58:43,611 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.020578 Performance: 315.302 ns/day 0.076 hours/ns 36.493 steps/s 2023-02-14 13:58:44,490 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 157.73 -10079 17287 -27366 -27366 0.065099 0.060118 -0.013134 2859.6 2023-02-14 13:58:46,722 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.020379 Performance: 314.880 ns/day 0.076 hours/ns 36.444 steps/s 2023-02-14 13:58:47,115 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 162.43 -9461.1 17803 -27264 -27264 0.066175 0.061832 -0.01362 2892.6 2023-02-14 13:58:49,387 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020428 Performance: 314.969 ns/day 0.076 hours/ns 36.455 steps/s 2023-02-14 13:58:50,049 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 161.85 -9428.5 17739 -27167 -27167 0.066689 0.061727 -0.014401 2940.3 2023-02-14 13:58:52,081 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.020418 Performance: 315.023 ns/day 0.076 hours/ns 36.461 steps/s 2023-02-14 13:58:52,421 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 157.55 -9940.9 17268 -27209 -27209 0.066747 0.062708 -0.014858 2960.8 2023-02-14 13:58:54,748 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020324 Performance: 315.107 ns/day 0.076 hours/ns 36.471 steps/s 2023-02-14 13:58:55,495 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 162.68 -9571.3 17830 -27401 -27401 0.06789 0.062384 -0.015125 2975.1 2023-02-14 13:58:57,542 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020446 Performance: 315.050 ns/day 0.076 hours/ns 36.464 steps/s 2023-02-14 13:58:58,207 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 161.36 -9549.4 17685 -27235 -27235 0.067051 0.064001 -0.013563 3006.2 2023-02-14 13:59:00,378 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020348 Performance: 314.949 ns/day 0.076 hours/ns 36.452 steps/s 2023-02-14 13:59:01,166 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 157.14 -10106 17223 -27329 -27329 0.067318 0.065204 -0.013672 3038.6 2023-02-14 13:59:03,263 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020372 Performance: 314.797 ns/day 0.076 hours/ns 36.435 steps/s 2023-02-14 13:59:03,759 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 157.95 -10137 17312 -27449 -27449 0.067299 0.064956 -0.013458 3055.3 2023-02-14 13:59:05,889 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020351 Performance: 314.922 ns/day 0.076 hours/ns 36.449 steps/s 2023-02-14 13:59:06,413 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 161.15 -9682.7 17663 -27345 -27345 0.066156 0.065604 -0.015277 3085.4 2023-02-14 13:59:08,587 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020410 Performance: 314.971 ns/day 0.076 hours/ns 36.455 steps/s 2023-02-14 13:59:09,219 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 161.6 -9493 17711 -27204 -27204 0.067051 0.063889 -0.015334 3130.4 2023-02-14 13:59:11,281 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020468 Performance: 315.022 ns/day 0.076 hours/ns 36.461 steps/s 2023-02-14 13:59:11,749 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 161.58 -9439.4 17709 -27149 -27149 0.068499 0.06427 -0.01581 3158.9 2023-02-14 13:59:13,933 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020494 Performance: 315.116 ns/day 0.076 hours/ns 36.472 steps/s 2023-02-14 13:59:14,611 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 161.61 -9508.8 17713 -27221 -27221 0.069005 0.065185 -0.015068 3186.1 2023-02-14 13:59:16,639 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020314 Performance: 315.152 ns/day 0.076 hours/ns 36.476 steps/s 2023-02-14 13:59:17,120 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 161.49 -9715.6 17700 -27415 -27415 0.069604 0.066061 -0.015639 3222 2023-02-14 13:59:19,422 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020483 Performance: 315.111 ns/day 0.076 hours/ns 36.471 steps/s 2023-02-14 13:59:19,967 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 156.84 -10041 17190 -27231 -27231 0.069337 0.066337 -0.016115 3259.6 2023-02-14 13:59:22,019 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.020423 Performance: 315.257 ns/day 0.076 hours/ns 36.488 steps/s 2023-02-14 13:59:22,464 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 159.98 -9815.5 17534 -27350 -27350 0.07048 0.067928 -0.017658 3255.9 2023-02-14 13:59:24,655 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.020480 Performance: 315.361 ns/day 0.076 hours/ns 36.500 steps/s 2023-02-14 13:59:25,267 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 158.61 -9757.1 17384 -27141 -27141 0.071333 0.06968 -0.017849 3309.1 2023-02-14 13:59:27,348 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020421 Performance: 315.408 ns/day 0.076 hours/ns 36.506 steps/s 2023-02-14 13:59:27,823 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 160.17 -9706.1 17555 -27261 -27261 0.072271 0.071204 -0.01822 3344 2023-02-14 13:59:30,014 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.020353 Performance: 315.480 ns/day 0.076 hours/ns 36.514 steps/s 2023-02-14 13:59:30,579 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 158.22 -9694.8 17341 -27036 -27036 0.072633 0.07149 -0.018211 3371.4 2023-02-14 13:59:32,626 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020492 Performance: 315.604 ns/day 0.076 hours/ns 36.528 steps/s 2023-02-14 13:59:33,451 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 161.82 -9357.7 17736 -27094 -27094 0.073299 0.071737 -0.018592 3388 2023-02-14 13:59:35,511 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.020424 Performance: 315.460 ns/day 0.076 hours/ns 36.512 steps/s 2023-02-14 13:59:36,085 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 159.96 -9618.7 17532 -27151 -27151 0.073909 0.071623 -0.01903 3412.5 2023-02-14 13:59:38,150 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020370 Performance: 315.557 ns/day 0.076 hours/ns 36.523 steps/s 2023-02-14 13:59:38,738 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 159.61 -9718.3 17494 -27212 -27212 0.073814 0.073537 -0.018744 3413.1 2023-02-14 13:59:40,791 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020384 Performance: 315.649 ns/day 0.076 hours/ns 36.533 steps/s 2023-02-14 13:59:41,316 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 158.58 -10036 17381 -27417 -27417 0.075052 0.073528 -0.019296 3461.6 2023-02-14 13:59:43,421 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020475 Performance: 315.751 ns/day 0.076 hours/ns 36.545 steps/s 2023-02-14 13:59:43,978 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 158.78 -9931 17402 -27333 -27333 0.076004 0.073147 -0.019392 3483.5 2023-02-14 13:59:46,017 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020334 Performance: 315.882 ns/day 0.076 hours/ns 36.560 steps/s 2023-02-14 13:59:46,478 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 163.14 -9317 17881 -27198 -27198 0.077795 0.07469 -0.019373 3523.3 2023-02-14 13:59:48,679 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020366 Performance: 315.950 ns/day 0.076 hours/ns 36.568 steps/s 2023-02-14 13:59:49,346 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 158.97 -9694.4 17424 -27118 -27118 0.07869 0.075166 -0.019887 3555.7 2023-02-14 13:59:51,395 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020381 Performance: 315.967 ns/day 0.076 hours/ns 36.570 steps/s 2023-02-14 13:59:52,031 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 159.43 -9693.1 17474 -27167 -27167 0.08069 0.076252 -0.020649 3592.2 2023-02-14 13:59:54,059 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.020389 Performance: 316.032 ns/day 0.076 hours/ns 36.578 steps/s 2023-02-14 13:59:54,658 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 158.76 -9721.8 17401 -27122 -27122 0.082281 0.076842 -0.023239 3629.9 2023-02-14 13:59:56,682 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020458 Performance: 316.133 ns/day 0.076 hours/ns 36.589 steps/s 2023-02-14 13:59:57,179 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12700 1270 160.62 -9685.6 17604 -27290 -27290 0.083395 0.076785 -0.023954 3675.1 2023-02-14 13:59:59,288 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020521 Performance: 316.248 ns/day 0.076 hours/ns 36.603 steps/s 2023-02-14 14:00:00,292 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 160.65 -9669.7 17608 -27277 -27277 0.083814 0.077109 -0.024649 3702.7 2023-02-14 14:00:02,315 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.020375 Performance: 315.983 ns/day 0.076 hours/ns 36.572 steps/s 2023-02-14 14:00:02,746 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 160.21 -9639.8 17559 -27199 -27199 0.083405 0.077795 -0.025287 3718.6 2023-02-14 14:00:04,945 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020471 Performance: 316.076 ns/day 0.076 hours/ns 36.583 steps/s 2023-02-14 14:00:05,461 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 161.21 -9825.4 17669 -27494 -27494 0.0829 0.077871 -0.026582 3733.2 2023-02-14 14:00:07,665 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020482 Performance: 316.088 ns/day 0.076 hours/ns 36.584 steps/s 2023-02-14 14:00:08,206 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 160.59 -9865.9 17601 -27467 -27467 0.083224 0.078295 -0.02644 3774.6 2023-02-14 14:00:10,337 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.020488 Performance: 316.142 ns/day 0.076 hours/ns 36.591 steps/s 2023-02-14 14:00:10,685 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 160 -9503.9 17536 -27040 -27040 0.084633 0.079547 -0.026249 3831.2 2023-02-14 14:00:13,067 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.020427 Performance: 316.145 ns/day 0.076 hours/ns 36.591 steps/s 2023-02-14 14:00:13,881 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 158.52 -9754.9 17374 -27129 -27129 0.086062 0.080166 -0.027154 3842.1 2023-02-14 14:00:16,025 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.020410 Performance: 315.951 ns/day 0.076 hours/ns 36.568 steps/s 2023-02-14 14:00:16,534 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 162.92 -9469.9 17857 -27327 -27327 0.087376 0.079338 -0.028068 3893.2 2023-02-14 14:00:18,654 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.020400 Performance: 316.041 ns/day 0.076 hours/ns 36.579 steps/s 2023-02-14 14:00:19,508 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 160.98 -9644.5 17644 -27288 -27288 0.087776 0.080671 -0.028192 3901.2 2023-02-14 14:00:21,537 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020452 Performance: 315.914 ns/day 0.076 hours/ns 36.564 steps/s 2023-02-14 14:00:22,054 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 159.16 -9874.2 17444 -27318 -27318 0.089415 0.082976 -0.028135 3931 2023-02-14 14:00:24,223 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020455 Performance: 315.956 ns/day 0.076 hours/ns 36.569 steps/s 2023-02-14 14:00:24,577 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 161.05 -9574.1 17651 -27225 -27225 0.090234 0.084595 -0.028268 3966.6 2023-02-14 14:00:26,873 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.021828 Performance: 316.026 ns/day 0.076 hours/ns 36.577 steps/s 2023-02-14 14:00:27,495 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 158.93 -9790.3 17419 -27209 -27209 0.090177 0.085262 -0.028964 4013.9 2023-02-14 14:00:29,529 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020333 Performance: 316.091 ns/day 0.076 hours/ns 36.585 steps/s 2023-02-14 14:00:30,228 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 163.24 -9442 17891 -27333 -27333 0.090577 0.084348 -0.029144 4033 2023-02-14 14:00:32,265 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020508 Performance: 316.089 ns/day 0.076 hours/ns 36.584 steps/s 2023-02-14 14:00:32,649 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 160.66 -9450.3 17608 -27059 -27059 0.091472 0.085891 -0.028687 4046.5 2023-02-14 14:00:34,922 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.020456 Performance: 316.152 ns/day 0.076 hours/ns 36.592 steps/s 2023-02-14 14:00:35,546 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 161.35 -9535.9 17685 -27221 -27221 0.0917 0.086652 -0.029144 4094.3 2023-02-14 14:00:37,596 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020386 Performance: 316.200 ns/day 0.076 hours/ns 36.597 steps/s 2023-02-14 14:00:38,079 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 160.78 -9583 17622 -27205 -27205 0.092043 0.086367 -0.02983 4138 2023-02-14 14:00:40,294 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020366 Performance: 316.228 ns/day 0.076 hours/ns 36.600 steps/s 2023-02-14 14:00:40,893 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 1430 159.83 -9900.7 17518 -27419 -27419 0.093743 0.087338 -0.02983 4140.6 2023-02-14 14:00:42,937 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.020349 Performance: 316.299 ns/day 0.076 hours/ns 36.609 steps/s 2023-02-14 14:00:43,604 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 159.98 -9612.7 17534 -27146 -27146 0.095472 0.088653 -0.02993 4175.5 2023-02-14 14:00:45,628 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020325 Performance: 316.332 ns/day 0.076 hours/ns 36.612 steps/s 2023-02-14 14:00:46,258 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 160.53 -9470.9 17594 -27065 -27065 0.096044 0.090081 -0.030897 4214.9 2023-02-14 14:00:48,303 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.020358 Performance: 316.376 ns/day 0.076 hours/ns 36.618 steps/s 2023-02-14 14:00:48,859 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 161.39 -9643.1 17689 -27332 -27332 0.097834 0.091472 -0.030726 4246.5 2023-02-14 14:00:50,994 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020381 Performance: 316.408 ns/day 0.076 hours/ns 36.621 steps/s 2023-02-14 14:00:51,563 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 160.81 -9515.1 17625 -27140 -27140 0.099148 0.091929 -0.033488 4272.5 2023-02-14 14:00:53,668 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020460 Performance: 316.452 ns/day 0.076 hours/ns 36.626 steps/s 2023-02-14 14:00:54,328 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 160.88 -9699.6 17633 -27332 -27332 0.10126 0.091 -0.032992 4300 2023-02-14 14:00:56,401 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020529 Performance: 316.450 ns/day 0.076 hours/ns 36.626 steps/s 2023-02-14 14:00:57,121 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 158.22 -9964.4 17341 -27306 -27306 0.10187 0.093377 -0.031773 4308.3 2023-02-14 14:00:59,150 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.020478 Performance: 316.435 ns/day 0.076 hours/ns 36.624 steps/s 2023-02-14 14:00:59,911 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 158.96 -9824.8 17422 -27247 -27247 0.10202 0.094367 -0.033478 4338.1 2023-02-14 14:01:01,951 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020307 Performance: 316.382 ns/day 0.076 hours/ns 36.618 steps/s 2023-02-14 14:01:02,619 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 161.8 -9306.8 17733 -27040 -27040 0.10244 0.093634 -0.034909 4373.7 2023-02-14 14:01:04,654 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.020465 Performance: 316.402 ns/day 0.076 hours/ns 36.621 steps/s 2023-02-14 14:01:05,322 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 159.25 -9656.4 17454 -27110 -27110 0.10362 0.093708 -0.033921 4415.6 2023-02-14 14:01:07,383 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.020536 Performance: 316.404 ns/day 0.076 hours/ns 36.621 steps/s 2023-02-14 14:01:08,042 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 161.47 -9544.9 17697 -27242 -27242 0.10374 0.093586 -0.033297 4431.5 2023-02-14 14:01:10,070 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020449 Performance: 316.437 ns/day 0.076 hours/ns 36.625 steps/s 2023-02-14 14:01:10,708 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 162.15 -9607.1 17772 -27379 -27379 0.10416 0.094405 -0.032288 4465.2 2023-02-14 14:01:12,749 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020384 Performance: 316.475 ns/day 0.076 hours/ns 36.629 steps/s 2023-02-14 14:01:13,369 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 160.63 -9551.4 17606 -27157 -27157 0.10521 0.095701 -0.033373 4479.9 2023-02-14 14:01:15,407 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.020386 Performance: 316.529 ns/day 0.076 hours/ns 36.635 steps/s 2023-02-14 14:01:15,887 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 159.4 -9988.1 17471 -27459 -27459 0.10631 0.095624 -0.033983 4494 2023-02-14 14:01:18,100 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020290 Performance: 316.556 ns/day 0.076 hours/ns 36.638 steps/s 2023-02-14 14:01:18,631 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 155.59 -10160 17053 -27213 -27213 0.10673 0.095586 -0.032802 4528.2 2023-02-14 14:01:20,789 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020474 Performance: 316.585 ns/day 0.076 hours/ns 36.642 steps/s 2023-02-14 14:01:21,289 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 160 -9725.1 17536 -27261 -27261 0.10694 0.096044 -0.033335 4574.2 2023-02-14 14:01:23,506 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.020408 Performance: 316.594 ns/day 0.076 hours/ns 36.643 steps/s 2023-02-14 14:01:23,973 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 162.28 -9578.8 17786 -27364 -27364 0.10796 0.096005 -0.032126 4616.2 2023-02-14 14:01:26,186 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.020275 Performance: 316.630 ns/day 0.076 hours/ns 36.647 steps/s 2023-02-14 14:01:26,918 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 159.52 -9836.8 17483 -27320 -27320 0.1096 0.096482 -0.032497 4636.8 2023-02-14 14:01:28,969 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020335 Performance: 316.591 ns/day 0.076 hours/ns 36.642 steps/s 2023-02-14 14:01:29,590 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 158.56 -9699.6 17378 -27078 -27078 0.10961 0.096215 -0.031792 4668.9 2023-02-14 14:01:31,660 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020435 Performance: 316.618 ns/day 0.076 hours/ns 36.646 steps/s 2023-02-14 14:01:32,356 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 159.78 -9685.6 17512 -27198 -27198 0.11094 0.096415 -0.031659 4706.8 2023-02-14 14:01:34,383 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.020436 Performance: 316.622 ns/day 0.076 hours/ns 36.646 steps/s 2023-02-14 14:01:35,373 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 158.81 -9888.7 17406 -27295 -27295 0.11033 0.095586 -0.032249 4740.2 2023-02-14 14:01:37,419 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020335 Performance: 316.405 ns/day 0.076 hours/ns 36.621 steps/s 2023-02-14 14:01:38,060 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 159.32 -9539 17461 -27000 -27000 0.10995 0.097339 -0.03184 4784 2023-02-14 14:01:40,109 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020200 Performance: 316.433 ns/day 0.076 hours/ns 36.624 steps/s 2023-02-14 14:01:40,618 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 161.23 -9525.3 17671 -27196 -27196 0.11022 0.097472 -0.032745 4833 2023-02-14 14:01:42,807 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020283 Performance: 316.456 ns/day 0.076 hours/ns 36.627 steps/s 2023-02-14 14:01:43,431 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 160.86 -9423 17631 -27054 -27054 0.1117 0.09732 -0.032935 4854.3 2023-02-14 14:01:45,456 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.020341 Performance: 316.513 ns/day 0.076 hours/ns 36.633 steps/s 2023-02-14 14:01:45,892 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 160.18 -9766.1 17556 -27322 -27322 0.11155 0.099834 -0.034288 4889.1 2023-02-14 14:01:48,098 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.020370 Performance: 316.573 ns/day 0.076 hours/ns 36.640 steps/s 2023-02-14 14:01:48,589 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 160.43 -9700.2 17584 -27284 -27284 0.11207 0.10081 -0.035278 4905.4 2023-02-14 14:01:50,796 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020552 Performance: 316.594 ns/day 0.076 hours/ns 36.643 steps/s 2023-02-14 14:01:51,321 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 156.72 -10259 17176 -27435 -27435 0.11262 0.10097 -0.033792 4890.8 2023-02-14 14:01:53,474 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.020446 Performance: 316.629 ns/day 0.076 hours/ns 36.647 steps/s 2023-02-14 14:01:53,994 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 158.31 -9852.1 17351 -27203 -27203 0.1134 0.1026 -0.033602 4922.4 2023-02-14 14:01:56,124 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.020417 Performance: 316.683 ns/day 0.076 hours/ns 36.653 steps/s 2023-02-14 14:01:56,535 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 161.24 -9423.6 17672 -27096 -27096 0.11464 0.10161 -0.034135 4962.1 2023-02-14 14:01:58,832 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020383 Performance: 316.697 ns/day 0.076 hours/ns 36.655 steps/s 2023-02-14 14:01:59,479 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 161.82 -9274.7 17736 -27011 -27011 0.11574 0.10216 -0.034592 4995.4 2023-02-14 14:02:01,500 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.020480 Performance: 316.737 ns/day 0.076 hours/ns 36.659 steps/s 2023-02-14 14:02:02,099 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 160.36 -9600.9 17575 -27176 -27176 0.11631 0.10271 -0.034326 4999.5 2023-02-14 14:02:04,122 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.020328 Performance: 316.807 ns/day 0.076 hours/ns 36.668 steps/s 2023-02-14 14:02:04,803 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 162.31 -9534.4 17789 -27324 -27324 0.11699 0.10238 -0.034517 5005.8 2023-02-14 14:02:06,844 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.021771 Performance: 316.811 ns/day 0.076 hours/ns 36.668 steps/s 2023-02-14 14:02:07,333 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 160.83 -9695.5 17627 -27323 -27323 0.11787 0.10182 -0.034173 5034.1 2023-02-14 14:02:09,479 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020473 Performance: 316.872 ns/day 0.076 hours/ns 36.675 steps/s 2023-02-14 14:02:10,075 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 158.13 -9856.4 17331 -27188 -27188 0.11875 0.10324 -0.035145 5061 2023-02-14 14:02:12,175 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020380 Performance: 316.892 ns/day 0.076 hours/ns 36.677 steps/s 2023-02-14 14:02:12,726 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 158.52 -9947.6 17373 -27321 -27321 0.1189 0.10414 -0.035964 5087.8 2023-02-14 14:02:14,824 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020522 Performance: 316.943 ns/day 0.076 hours/ns 36.683 steps/s 2023-02-14 14:02:15,423 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 161.59 -9311.8 17711 -27022 -27022 0.11848 0.10349 -0.034516 5145.6 2023-02-14 14:02:17,580 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.020559 Performance: 316.923 ns/day 0.076 hours/ns 36.681 steps/s 2023-02-14 14:02:18,269 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 158.45 -9918.5 17367 -27285 -27285 0.11799 0.10256 -0.035402 5170.1 2023-02-14 14:02:20,293 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.020564 Performance: 316.932 ns/day 0.076 hours/ns 36.682 steps/s 2023-02-14 14:02:20,956 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 157.41 -9894.2 17252 -27147 -27147 0.1173 0.10143 -0.036726 5188.3 2023-02-14 14:02:22,982 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.020379 Performance: 316.956 ns/day 0.076 hours/ns 36.685 steps/s 2023-02-14 14:02:24,438 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 159.61 -9586.3 17494 -27080 -27080 0.11868 0.10298 -0.037088 5238.1 2023-02-14 14:02:26,623 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.021684 Performance: 316.372 ns/day 0.076 hours/ns 36.617 steps/s 2023-02-14 14:02:29,328 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 158.4 -9770.3 17361 -27131 -27131 0.11936 0.1057 -0.035964 5274.8 2023-02-14 14:02:31,351 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020376 Performance: 315.113 ns/day 0.076 hours/ns 36.471 steps/s 2023-02-14 14:02:34,322 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 161.58 -9470 17710 -27180 -27180 0.11879 0.10653 -0.035573 5279.7 2023-02-14 14:02:36,432 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.020519 Performance: 313.659 ns/day 0.077 hours/ns 36.303 steps/s 2023-02-14 14:02:37,081 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 159.98 -9806 17534 -27339 -27339 0.11985 0.107 -0.035545 5300.9 2023-02-14 14:02:39,118 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020582 Performance: 313.701 ns/day 0.077 hours/ns 36.308 steps/s 2023-02-14 14:02:39,599 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 161.1 -9416.1 17657 -27073 -27073 0.121 0.10877 -0.034631 5339.7 2023-02-14 14:02:41,782 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.020489 Performance: 313.756 ns/day 0.076 hours/ns 36.314 steps/s 2023-02-14 14:02:42,299 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 160.08 -9626.7 17545 -27172 -27172 0.12193 0.10957 -0.034631 5391.1 2023-02-14 14:02:44,434 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.020423 Performance: 313.818 ns/day 0.076 hours/ns 36.322 steps/s 2023-02-14 14:02:45,044 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 158.76 -9832.9 17400 -27233 -27233 0.12355 0.1114 -0.034459 5384.7 2023-02-14 14:02:47,102 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.020413 Performance: 313.870 ns/day 0.076 hours/ns 36.327 steps/s 2023-02-14 14:02:47,639 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 161.34 -9447.1 17683 -27130 -27130 0.1242 0.1122 -0.03444 5415.5 2023-02-14 14:02:49,787 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.020402 Performance: 313.911 ns/day 0.076 hours/ns 36.332 steps/s 2023-02-14 14:02:50,416 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 159.16 -9755 17445 -27200 -27200 0.12424 0.11208 -0.036516 5393.2 2023-02-14 14:02:52,438 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.020288 Performance: 313.971 ns/day 0.076 hours/ns 36.339 steps/s 2023-02-14 14:02:52,927 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 160.13 -9683.3 17551 -27234 -27234 0.12313 0.11364 -0.03764 5456.9 2023-02-14 14:02:55,108 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.020469 Performance: 314.021 ns/day 0.076 hours/ns 36.345 steps/s 2023-02-14 14:02:55,786 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 156.97 -9995.7 17204 -27200 -27200 0.12309 0.1149 -0.036935 5488.7 2023-02-14 14:02:57,831 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.020441 Performance: 314.037 ns/day 0.076 hours/ns 36.347 steps/s 2023-02-14 14:02:58,480 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 159.88 -9794.2 17523 -27317 -27317 0.1242 0.11418 -0.036726 5501.3 2023-02-14 14:03:00,530 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.020476 Performance: 314.068 ns/day 0.076 hours/ns 36.351 steps/s 2023-02-14 14:03:01,179 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 160.28 -9670.3 17567 -27237 -27237 0.1237 0.11555 -0.036269 5531.5 2023-02-14 14:03:03,209 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020332 Performance: 314.111 ns/day 0.076 hours/ns 36.355 steps/s 2023-02-14 14:03:03,922 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 159.22 -9711.9 17451 -27163 -27163 0.12397 0.11665 -0.036726 5562.1 2023-02-14 14:03:05,958 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.020486 Performance: 314.111 ns/day 0.076 hours/ns 36.355 steps/s 2023-02-14 14:03:06,620 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 164.37 -9220.3 18015 -27235 -27235 0.1245 0.11753 -0.037335 5578.2 2023-02-14 14:03:08,670 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.020584 Performance: 314.134 ns/day 0.076 hours/ns 36.358 steps/s 2023-02-14 14:03:09,196 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 159.18 -9859.9 17446 -27306 -27306 0.12439 0.11841 -0.037107 5607.3 2023-02-14 14:03:11,402 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.020567 Performance: 314.145 ns/day 0.076 hours/ns 36.359 steps/s 2023-02-14 14:03:12,032 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 162.43 -9325.4 17803 -27128 -27128 0.12542 0.11867 -0.036954 5609.8 2023-02-14 14:03:14,061 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.020503 Performance: 314.197 ns/day 0.076 hours/ns 36.365 steps/s 2023-02-14 14:03:14,726 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 161.14 -9523.2 17662 -27185 -27185 0.12651 0.11984 -0.037945 5645.2 2023-02-14 14:03:16,777 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.021734 Performance: 314.217 ns/day 0.076 hours/ns 36.368 steps/s 2023-02-14 14:03:17,446 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 159.69 -9730.5 17503 -27233 -27233 0.12743 0.12096 -0.037564 5652.5 2023-02-14 14:03:19,482 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.020476 Performance: 314.243 ns/day 0.076 hours/ns 36.371 steps/s 2023-02-14 14:03:19,968 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 158.19 -9819.4 17337 -27157 -27157 0.12858 0.12022 -0.038174 5692.9 2023-02-14 14:03:22,167 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.020268 Performance: 314.279 ns/day 0.076 hours/ns 36.375 steps/s 2023-02-14 14:03:22,777 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 158.94 -9719.7 17420 -27139 -27139 0.12837 0.11926 -0.038612 5724.5 2023-02-14 14:03:24,799 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.020350 Performance: 314.345 ns/day 0.076 hours/ns 36.383 steps/s 2023-02-14 14:03:25,409 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 159.89 -9802.7 17524 -27327 -27327 0.12799 0.12024 -0.038631 5741.4 2023-02-14 14:03:27,741 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.020525 Performance: 314.236 ns/day 0.076 hours/ns 36.370 steps/s 2023-02-14 14:03:28,583 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 161.43 -9672.7 17693 -27366 -27366 0.12831 0.12203 -0.038574 5747.3 2023-02-14 14:03:30,631 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.020314 Performance: 314.158 ns/day 0.076 hours/ns 36.361 steps/s 2023-02-14 14:03:31,367 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 160.26 -9864.5 17565 -27430 -27430 0.12871 0.12355 -0.038364 5781.8 2023-02-14 14:03:33,413 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.020459 Performance: 314.140 ns/day 0.076 hours/ns 36.359 steps/s 2023-02-14 14:03:34,133 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 159.36 -9720.3 17466 -27186 -27186 0.12862 0.12488 -0.038097 5828.8 2023-02-14 14:03:36,157 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.020421 Performance: 314.144 ns/day 0.076 hours/ns 36.359 steps/s 2023-02-14 14:03:36,801 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 162.63 -9368.5 17824 -27193 -27193 0.12949 0.12568 -0.037774 5843.9 2023-02-14 14:03:38,967 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.021482 Performance: 314.111 ns/day 0.076 hours/ns 36.355 steps/s 2023-02-14 14:03:39,697 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 160.24 -9695.4 17562 -27258 -27258 0.13117 0.12606 -0.036688 5862.9 2023-02-14 14:03:41,909 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.022335 Performance: 314.006 ns/day 0.076 hours/ns 36.343 steps/s 2023-02-14 14:03:42,671 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 161.91 -9495.2 17746 -27241 -27241 0.13125 0.12729 -0.036307 5902 2023-02-14 14:03:44,867 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.022148 Performance: 313.893 ns/day 0.076 hours/ns 36.330 steps/s 2023-02-14 14:03:45,501 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 2090 158.91 -9718.8 17417 -27136 -27136 0.13086 0.12811 -0.037412 5918.3 2023-02-14 14:03:47,729 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.023735 Performance: 313.834 ns/day 0.076 hours/ns 36.323 steps/s 2023-02-14 14:03:49,416 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 161.12 -9810.5 17659 -27469 -27469 0.12972 0.12829 -0.035964 5948.5 2023-02-14 14:03:51,633 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.022365 Performance: 313.213 ns/day 0.077 hours/ns 36.252 steps/s 2023-02-14 14:03:52,407 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 160.01 -9736.8 17538 -27275 -27275 0.1305 0.12806 -0.035888 6002.8 2023-02-14 14:03:54,750 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.022449 Performance: 313.021 ns/day 0.077 hours/ns 36.229 steps/s 2023-02-14 14:03:55,850 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 158.98 -9843.6 17425 -27269 -27269 0.13189 0.12763 -0.036497 6037.4 2023-02-14 14:03:58,108 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.022295 Performance: 312.703 ns/day 0.077 hours/ns 36.192 steps/s 2023-02-14 14:03:58,806 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 160.13 -9781.4 17550 -27332 -27332 0.1322 0.12919 -0.038536 6041.6 2023-02-14 14:04:01,019 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.022196 Performance: 312.625 ns/day 0.077 hours/ns 36.183 steps/s 2023-02-14 14:04:01,694 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 161.6 -9571.9 17711 -27283 -27283 0.13439 0.13128 -0.038174 6078.9 2023-02-14 14:04:04,009 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.022383 Performance: 312.506 ns/day 0.077 hours/ns 36.170 steps/s 2023-02-14 14:04:04,690 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 157.96 -9889.8 17312 -27202 -27202 0.13646 0.13182 -0.038478 6101.3 2023-02-14 14:04:06,919 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.023473 Performance: 312.430 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 14:04:07,608 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 160.01 -9729.9 17537 -27267 -27267 0.13782 0.13355 -0.037735 6103.9 2023-02-14 14:04:09,825 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.022175 Performance: 312.357 ns/day 0.077 hours/ns 36.152 steps/s 2023-02-14 14:04:10,590 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 161.51 -9663.9 17702 -27366 -27366 0.13837 0.13445 -0.036821 6149.1 2023-02-14 14:04:12,928 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.020454 Performance: 312.182 ns/day 0.077 hours/ns 36.132 steps/s 2023-02-14 14:04:14,199 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 158.99 -9927 17425 -27352 -27352 0.1386 0.1364 -0.03684 6190.6 2023-02-14 14:04:16,883 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.021650 Performance: 311.572 ns/day 0.077 hours/ns 36.062 steps/s 2023-02-14 14:04:17,431 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 160.23 -9744.3 17561 -27305 -27305 0.14054 0.13608 -0.038478 6206.1 2023-02-14 14:04:19,610 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.020364 Performance: 311.596 ns/day 0.077 hours/ns 36.064 steps/s 2023-02-14 14:04:20,210 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 159.38 -9632.4 17468 -27101 -27101 0.14104 0.13888 -0.038307 6246.2 2023-02-14 14:04:22,353 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.020491 Performance: 311.611 ns/day 0.077 hours/ns 36.066 steps/s 2023-02-14 14:04:23,020 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 160.12 -9611.2 17550 -27161 -27161 0.14115 0.14058 -0.039736 6255.7 2023-02-14 14:04:25,042 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.020530 Performance: 311.653 ns/day 0.077 hours/ns 36.071 steps/s 2023-02-14 14:04:25,379 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 159.56 -9675.2 17488 -27163 -27163 0.14252 0.14029 -0.038736 6276.5 2023-02-14 14:04:27,683 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.020557 Performance: 311.719 ns/day 0.077 hours/ns 36.079 steps/s 2023-02-14 14:04:28,284 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 159.44 -9793.5 17474 -27268 -27268 0.14361 0.14212 -0.036402 6292.8 2023-02-14 14:04:30,390 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.020314 Performance: 311.752 ns/day 0.077 hours/ns 36.082 steps/s 2023-02-14 14:04:30,974 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 161.91 -9462.8 17745 -27208 -27208 0.14614 0.14245 -0.034478 6327.4 2023-02-14 14:04:33,059 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.020452 Performance: 311.803 ns/day 0.077 hours/ns 36.088 steps/s 2023-02-14 14:04:33,730 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 159.46 -9835.8 17477 -27312 -27312 0.14736 0.14323 -0.032869 6357.6 2023-02-14 14:04:35,753 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020435 Performance: 311.841 ns/day 0.077 hours/ns 36.093 steps/s 2023-02-14 14:04:36,458 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 161.48 -9665.3 17698 -27363 -27363 0.14728 0.14467 -0.032669 6375.1 2023-02-14 14:04:38,554 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.020557 Performance: 311.826 ns/day 0.077 hours/ns 36.091 steps/s 2023-02-14 14:04:39,222 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 160 -9646.3 17537 -27183 -27183 0.14732 0.14538 -0.032611 6389 2023-02-14 14:04:41,271 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.020581 Performance: 311.853 ns/day 0.077 hours/ns 36.094 steps/s 2023-02-14 14:04:41,964 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 159.25 -9849.7 17454 -27303 -27303 0.14881 0.14622 -0.032669 6445.4 2023-02-14 14:04:43,990 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.020510 Performance: 311.878 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 14:04:44,490 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 159.56 -9786.9 17488 -27275 -27275 0.15031 0.14656 -0.034135 6462.2 2023-02-14 14:04:46,641 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020409 Performance: 311.936 ns/day 0.077 hours/ns 36.104 steps/s 2023-02-14 14:04:47,171 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 161.04 -9504.9 17650 -27155 -27155 0.15125 0.1485 -0.035145 6506.4 2023-02-14 14:04:49,381 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.020325 Performance: 311.951 ns/day 0.077 hours/ns 36.105 steps/s 2023-02-14 14:04:50,231 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 158.16 -9786.7 17334 -27121 -27121 0.15098 0.14808 -0.033545 6544.9 2023-02-14 14:04:52,252 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020492 Performance: 311.902 ns/day 0.077 hours/ns 36.100 steps/s 2023-02-14 14:04:52,744 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 160.73 -9544.5 17616 -27161 -27161 0.15148 0.15007 -0.033845 6553.9 2023-02-14 14:04:54,924 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020337 Performance: 311.949 ns/day 0.077 hours/ns 36.105 steps/s 2023-02-14 14:04:55,605 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 162.1 -9327.3 17767 -27094 -27094 0.1501 0.15132 -0.033069 6584.3 2023-02-14 14:04:57,648 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020480 Performance: 311.971 ns/day 0.077 hours/ns 36.108 steps/s 2023-02-14 14:04:58,259 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 161.26 -9490.7 17674 -27165 -27165 0.15134 0.15151 -0.033202 6606 2023-02-14 14:05:00,299 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020316 Performance: 312.028 ns/day 0.077 hours/ns 36.114 steps/s 2023-02-14 14:05:00,979 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 159.17 -9675.1 17445 -27121 -27121 0.15159 0.15144 -0.032854 6666.1 2023-02-14 14:05:03,025 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.020477 Performance: 312.049 ns/day 0.077 hours/ns 36.117 steps/s 2023-02-14 14:05:03,717 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 160.73 -9749.3 17616 -27365 -27365 0.15397 0.15159 -0.032535 6697.3 2023-02-14 14:05:05,739 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020350 Performance: 312.075 ns/day 0.077 hours/ns 36.120 steps/s 2023-02-14 14:05:06,153 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 161.03 -9612.3 17649 -27261 -27261 0.15443 0.15186 -0.032288 6731.2 2023-02-14 14:05:08,457 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.020313 Performance: 312.098 ns/day 0.077 hours/ns 36.122 steps/s 2023-02-14 14:05:09,154 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 160.58 -9766.3 17600 -27366 -27366 0.15481 0.15253 -0.03063 6743.8 2023-02-14 14:05:11,179 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020555 Performance: 312.120 ns/day 0.077 hours/ns 36.125 steps/s 2023-02-14 14:05:11,810 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 159.45 -9761.2 17475 -27237 -27237 0.15438 0.15277 -0.031002 6737.9 2023-02-14 14:05:13,835 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020350 Performance: 312.173 ns/day 0.077 hours/ns 36.131 steps/s 2023-02-14 14:05:14,483 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 160.87 -9666.2 17631 -27298 -27298 0.15426 0.1533 -0.031321 6771.5 2023-02-14 14:05:16,517 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020333 Performance: 312.213 ns/day 0.077 hours/ns 36.136 steps/s 2023-02-14 14:05:17,204 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 158.1 -9772.5 17327 -27100 -27100 0.1541 0.15429 -0.032821 6803.1 2023-02-14 14:05:19,270 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020406 Performance: 312.220 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 14:05:19,721 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 159.63 -9889.3 17496 -27385 -27385 0.15509 0.15574 -0.030726 6818.9 2023-02-14 14:05:22,003 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.020406 Performance: 312.236 ns/day 0.077 hours/ns 36.138 steps/s 2023-02-14 14:05:22,675 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 160.82 -9722.2 17626 -27348 -27348 0.15449 0.15713 -0.030821 6857.7 2023-02-14 14:05:24,700 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020453 Performance: 312.268 ns/day 0.077 hours/ns 36.142 steps/s 2023-02-14 14:05:25,226 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 160.62 -9331.6 17604 -26936 -26936 0.15496 0.15772 -0.031049 6882.2 2023-02-14 14:05:27,490 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020587 Performance: 312.258 ns/day 0.077 hours/ns 36.141 steps/s 2023-02-14 14:05:28,336 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 160.28 -9633.1 17567 -27201 -27201 0.15536 0.16005 -0.029868 6916.7 2023-02-14 14:05:30,534 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020491 Performance: 312.130 ns/day 0.077 hours/ns 36.126 steps/s 2023-02-14 14:05:31,570 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 162.17 -9529.7 17774 -27304 -27304 0.15685 0.16031 -0.028916 6934.3 2023-02-14 14:05:33,610 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.020568 Performance: 311.990 ns/day 0.077 hours/ns 36.110 steps/s 2023-02-14 14:05:34,201 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 163.06 -9344.7 17872 -27216 -27216 0.1578 0.16005 -0.029754 6965.8 2023-02-14 14:05:36,373 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020550 Performance: 311.993 ns/day 0.077 hours/ns 36.110 steps/s 2023-02-14 14:05:36,912 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 162.08 -9540.2 17765 -27305 -27305 0.15757 0.16066 -0.030211 6982.2 2023-02-14 14:05:39,087 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020610 Performance: 312.018 ns/day 0.077 hours/ns 36.113 steps/s 2023-02-14 14:05:39,626 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 159.38 -9801.2 17468 -27269 -27269 0.16001 0.1613 -0.030897 7030.4 2023-02-14 14:05:41,840 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.020380 Performance: 312.025 ns/day 0.077 hours/ns 36.114 steps/s 2023-02-14 14:05:42,356 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 161.94 -9427.4 17749 -27176 -27176 0.16041 0.1629 -0.030878 7075.5 2023-02-14 14:05:44,559 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020251 Performance: 312.048 ns/day 0.077 hours/ns 36.117 steps/s 2023-02-14 14:05:45,252 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 162.95 -9200.7 17859 -27060 -27060 0.16161 0.16268 -0.030345 7099.7 2023-02-14 14:05:47,312 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.020486 Performance: 312.055 ns/day 0.077 hours/ns 36.117 steps/s 2023-02-14 14:05:48,081 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 159.76 -9808.4 17510 -27319 -27319 0.16322 0.16246 -0.031083 7123.9 2023-02-14 14:05:50,119 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020473 Performance: 312.038 ns/day 0.077 hours/ns 36.115 steps/s 2023-02-14 14:05:51,602 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25300 2530 161.79 -9573.2 17733 -27306 -27306 0.16499 0.16309 -0.030145 7136.5 2023-02-14 14:05:53,645 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020539 Performance: 311.702 ns/day 0.077 hours/ns 36.077 steps/s 2023-02-14 14:05:54,149 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 159.38 -9630.8 17468 -27099 -27099 0.16428 0.1635 -0.030878 7187.7 2023-02-14 14:05:56,336 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.020397 Performance: 311.738 ns/day 0.077 hours/ns 36.081 steps/s 2023-02-14 14:05:56,821 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 161.7 -9419.5 17723 -27142 -27142 0.16607 0.16264 -0.031459 7208.4 2023-02-14 14:05:59,141 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.020415 Performance: 311.723 ns/day 0.077 hours/ns 36.079 steps/s 2023-02-14 14:05:59,939 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 159.58 -9641.5 17490 -27132 -27132 0.16466 0.16178 -0.030983 7238.1 2023-02-14 14:06:02,128 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.020482 Performance: 311.629 ns/day 0.077 hours/ns 36.068 steps/s 2023-02-14 14:06:02,613 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 160.39 -9649.5 17579 -27229 -27229 0.1657 0.16328 -0.03124 7259.4 2023-02-14 14:06:04,806 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020436 Performance: 311.670 ns/day 0.077 hours/ns 36.073 steps/s 2023-02-14 14:06:05,331 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 159.6 -9794.6 17493 -27287 -27287 0.16576 0.16402 -0.031049 7297.8 2023-02-14 14:06:07,516 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.020294 Performance: 311.697 ns/day 0.077 hours/ns 36.076 steps/s 2023-02-14 14:06:08,034 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 160.68 -9438.2 17610 -27049 -27049 0.16717 0.16481 -0.031849 7336.7 2023-02-14 14:06:10,200 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020419 Performance: 311.735 ns/day 0.077 hours/ns 36.080 steps/s 2023-02-14 14:06:10,765 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 161.35 -9719.3 17684 -27403 -27403 0.16805 0.16527 -0.032307 7359.1 2023-02-14 14:06:12,933 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020423 Performance: 311.752 ns/day 0.077 hours/ns 36.082 steps/s 2023-02-14 14:06:13,552 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 159.83 -9571.8 17518 -27090 -27090 0.16842 0.16681 -0.03284 7402.5 2023-02-14 14:06:15,585 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.020271 Performance: 311.803 ns/day 0.077 hours/ns 36.088 steps/s 2023-02-14 14:06:16,827 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 157.55 -10101 17268 -27369 -27369 0.1693 0.16652 -0.032992 7426.4 2023-02-14 14:06:18,864 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020346 Performance: 311.586 ns/day 0.077 hours/ns 36.063 steps/s 2023-02-14 14:06:19,505 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 158.35 -9971.5 17355 -27327 -27327 0.1693 0.16757 -0.031173 7474.5 2023-02-14 14:06:21,532 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020387 Performance: 311.631 ns/day 0.077 hours/ns 36.068 steps/s 2023-02-14 14:06:22,830 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 156.98 -9910.3 17206 -27116 -27116 0.16845 0.16858 -0.031402 7515.9 2023-02-14 14:06:25,130 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.020405 Performance: 311.281 ns/day 0.077 hours/ns 36.028 steps/s 2023-02-14 14:06:25,753 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 156.89 -10030 17195 -27225 -27225 0.16799 0.16847 -0.03164 7533.3 2023-02-14 14:06:28,094 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.020380 Performance: 311.201 ns/day 0.077 hours/ns 36.019 steps/s 2023-02-14 14:06:29,077 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 161.61 -9630.4 17713 -27343 -27343 0.16786 0.16963 -0.031164 7554.2 2023-02-14 14:06:31,101 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020525 Performance: 311.105 ns/day 0.077 hours/ns 36.007 steps/s 2023-02-14 14:06:31,957 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 159.73 -9720.1 17507 -27227 -27227 0.16854 0.16993 -0.030326 7582.8 2023-02-14 14:06:34,043 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.020470 Performance: 311.036 ns/day 0.077 hours/ns 35.999 steps/s 2023-02-14 14:06:35,103 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 160.96 -9745.8 17642 -27388 -27388 0.1693 0.1706 -0.030497 7589 2023-02-14 14:06:37,514 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.020423 Performance: 310.747 ns/day 0.077 hours/ns 35.966 steps/s 2023-02-14 14:06:38,141 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 161.33 -9519.4 17682 -27202 -27202 0.16959 0.17134 -0.03124 7667.3 2023-02-14 14:06:40,268 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.020491 Performance: 310.758 ns/day 0.077 hours/ns 35.967 steps/s 2023-02-14 14:06:42,866 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 162.74 -9491.9 17836 -27328 -27328 0.1711 0.1711 -0.030897 7666 2023-02-14 14:06:44,896 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.020366 Performance: 309.998 ns/day 0.077 hours/ns 35.879 steps/s 2023-02-14 14:06:45,339 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 158.1 -10155 17328 -27483 -27483 0.17121 0.17277 -0.030116 7706.9 2023-02-14 14:06:47,641 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020491 Performance: 310.016 ns/day 0.077 hours/ns 35.881 steps/s 2023-02-14 14:06:49,745 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 160.74 -9624.1 17617 -27241 -27241 0.1711 0.17334 -0.031468 7737.8 2023-02-14 14:06:52,082 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020525 Performance: 309.343 ns/day 0.078 hours/ns 35.804 steps/s 2023-02-14 14:06:52,971 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 160.74 -9660.5 17617 -27277 -27277 0.17281 0.17513 -0.031659 7762 2023-02-14 14:06:54,992 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020297 Performance: 309.296 ns/day 0.078 hours/ns 35.798 steps/s 2023-02-14 14:06:58,657 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 159.79 -9581.3 17513 -27095 -27095 0.17372 0.17542 -0.031487 7804.3 2023-02-14 14:07:00,831 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.028992 Performance: 308.074 ns/day 0.078 hours/ns 35.657 steps/s 2023-02-14 14:07:02,543 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 158.76 -9804.3 17400 -27204 -27204 0.17527 0.1759 -0.033259 7814.9 2023-02-14 14:07:04,578 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.020367 Performance: 307.700 ns/day 0.078 hours/ns 35.613 steps/s 2023-02-14 14:07:05,433 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 158.94 -9824 17420 -27244 -27244 0.17498 0.17748 -0.034078 7826.3 2023-02-14 14:07:07,498 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.020342 Performance: 307.655 ns/day 0.078 hours/ns 35.608 steps/s 2023-02-14 14:07:08,447 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 158.31 -9914.8 17351 -27266 -27266 0.17755 0.17698 -0.034211 7884.9 2023-02-14 14:07:10,478 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020457 Performance: 307.588 ns/day 0.078 hours/ns 35.600 steps/s 2023-02-14 14:07:18,835 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 158.48 -9714.9 17370 -27085 -27085 0.17685 0.17711 -0.03383 7896.3 2023-02-14 14:07:20,966 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020373 Performance: 304.603 ns/day 0.079 hours/ns 35.255 steps/s 2023-02-14 14:07:21,587 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 159.29 -9712.7 17458 -27171 -27171 0.17673 0.17633 -0.034707 7923.3 2023-02-14 14:07:23,646 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.020391 Performance: 304.663 ns/day 0.079 hours/ns 35.262 steps/s 2023-02-14 14:07:24,126 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 159.79 -9640.7 17513 -27154 -27154 0.17784 0.17856 -0.034935 7965.7 2023-02-14 14:07:26,337 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.020402 Performance: 304.718 ns/day 0.079 hours/ns 35.268 steps/s 2023-02-14 14:07:27,371 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 159.72 -9756.8 17506 -27263 -27263 0.17822 0.17895 -0.034764 7983.6 2023-02-14 14:07:29,399 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020353 Performance: 304.632 ns/day 0.079 hours/ns 35.258 steps/s 2023-02-14 14:07:29,980 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 156.99 -10035 17206 -27241 -27241 0.17896 0.17884 -0.033278 8018.4 2023-02-14 14:07:32,094 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020383 Performance: 304.686 ns/day 0.079 hours/ns 35.265 steps/s 2023-02-14 14:07:32,738 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 161.15 -9583.4 17663 -27246 -27246 0.18064 0.1807 -0.033402 8037.1 2023-02-14 14:07:34,795 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.020481 Performance: 304.737 ns/day 0.079 hours/ns 35.270 steps/s 2023-02-14 14:07:35,386 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 162.05 -9364.9 17761 -27126 -27126 0.18161 0.18142 -0.03353 8058.2 2023-02-14 14:07:37,578 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020370 Performance: 304.757 ns/day 0.079 hours/ns 35.273 steps/s 2023-02-14 14:07:38,191 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 158.64 -9871.2 17387 -27258 -27258 0.18241 0.18115 -0.032373 8077.8 2023-02-14 14:07:40,319 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.020494 Performance: 304.792 ns/day 0.079 hours/ns 35.277 steps/s 2023-02-14 14:07:41,007 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 159.59 -9804.2 17491 -27296 -27296 0.18276 0.18291 -0.032421 8068.8 2023-02-14 14:07:43,096 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020466 Performance: 304.813 ns/day 0.079 hours/ns 35.279 steps/s 2023-02-14 14:07:43,589 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 161.55 -9526.8 17706 -27233 -27233 0.18398 0.18329 -0.030935 8123.3 2023-02-14 14:07:45,779 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.020397 Performance: 304.870 ns/day 0.079 hours/ns 35.286 steps/s 2023-02-14 14:07:46,519 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 158.72 -9886.5 17396 -27283 -27283 0.18466 0.18344 -0.029687 8136.1 2023-02-14 14:07:48,566 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.020479 Performance: 304.888 ns/day 0.079 hours/ns 35.288 steps/s 2023-02-14 14:07:49,088 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 158.29 -9875.4 17349 -27225 -27225 0.18592 0.18458 -0.029697 8157.5 2023-02-14 14:07:51,210 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020443 Performance: 304.958 ns/day 0.079 hours/ns 35.296 steps/s 2023-02-14 14:07:51,659 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 159.79 -9638.7 17513 -27152 -27152 0.18552 0.18454 -0.029525 8187.5 2023-02-14 14:07:53,881 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.020561 Performance: 305.018 ns/day 0.079 hours/ns 35.303 steps/s 2023-02-14 14:07:54,449 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 159.7 -9695.4 17503 -27199 -27199 0.18572 0.18476 -0.029983 8192.3 2023-02-14 14:07:56,641 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.020486 Performance: 305.045 ns/day 0.079 hours/ns 35.306 steps/s 2023-02-14 14:07:57,148 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 159.57 -9744.9 17489 -27233 -27233 0.18512 0.18679 -0.029049 8216.3 2023-02-14 14:07:59,419 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.020514 Performance: 305.065 ns/day 0.079 hours/ns 35.308 steps/s 2023-02-14 14:07:59,849 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 161.04 -9593.9 17650 -27244 -27244 0.1858 0.18715 -0.028611 8239.6 2023-02-14 14:08:02,053 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020415 Performance: 305.137 ns/day 0.079 hours/ns 35.317 steps/s 2023-02-14 14:08:02,762 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 162.4 -9275.3 17799 -27074 -27074 0.18652 0.18592 -0.030021 8281.8 2023-02-14 14:08:04,795 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020517 Performance: 305.170 ns/day 0.079 hours/ns 35.321 steps/s 2023-02-14 14:08:05,379 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 159.65 -9712.5 17498 -27211 -27211 0.1863 0.18561 -0.030506 8292.7 2023-02-14 14:08:07,490 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.020357 Performance: 305.220 ns/day 0.079 hours/ns 35.326 steps/s 2023-02-14 14:08:08,244 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 159.66 -9700 17499 -27199 -27199 0.18668 0.18762 -0.032192 8339.6 2023-02-14 14:08:10,273 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020357 Performance: 305.237 ns/day 0.079 hours/ns 35.328 steps/s 2023-02-14 14:08:10,887 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 160.33 -9796.8 17573 -27369 -27369 0.18731 0.18796 -0.032992 8344.8 2023-02-14 14:08:12,937 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020496 Performance: 305.297 ns/day 0.079 hours/ns 35.335 steps/s 2023-02-14 14:08:13,785 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 162.16 -9365.7 17773 -27138 -27138 0.18896 0.18858 -0.033278 8392 2023-02-14 14:08:15,813 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020381 Performance: 305.281 ns/day 0.079 hours/ns 35.333 steps/s 2023-02-14 14:08:16,273 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 156.98 -10064 17205 -27269 -27269 0.18942 0.18772 -0.033383 8389.3 2023-02-14 14:08:18,503 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020450 Performance: 305.331 ns/day 0.079 hours/ns 35.339 steps/s 2023-02-14 14:08:19,134 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 160.02 -9758 17538 -27296 -27296 0.19016 0.19083 -0.033107 8408.2 2023-02-14 14:08:21,178 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020373 Performance: 305.387 ns/day 0.079 hours/ns 35.346 steps/s 2023-02-14 14:08:21,937 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 162.94 -9502.9 17858 -27361 -27361 0.19216 0.19081 -0.032459 8431 2023-02-14 14:08:23,963 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.020328 Performance: 305.402 ns/day 0.079 hours/ns 35.348 steps/s 2023-02-14 14:08:24,696 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 160.43 -9482.3 17584 -27066 -27066 0.19053 0.19106 -0.032973 8460.8 2023-02-14 14:08:26,725 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.020430 Performance: 305.426 ns/day 0.079 hours/ns 35.350 steps/s 2023-02-14 14:08:27,467 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 160.66 -9690 17608 -27298 -27298 0.19146 0.19232 -0.034516 8478.9 2023-02-14 14:08:29,504 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.020565 Performance: 305.444 ns/day 0.079 hours/ns 35.352 steps/s 2023-02-14 14:08:30,007 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 161.22 -9622.7 17670 -27293 -27293 0.19281 0.19315 -0.036259 8502.5 2023-02-14 14:08:32,189 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020431 Performance: 305.495 ns/day 0.079 hours/ns 35.358 steps/s 2023-02-14 14:08:32,886 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 158.46 -10024 17367 -27391 -27391 0.19178 0.19413 -0.035735 8553.1 2023-02-14 14:08:34,914 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.020420 Performance: 305.531 ns/day 0.079 hours/ns 35.362 steps/s 2023-02-14 14:08:35,687 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30600 3060 161.43 -9602.9 17693 -27296 -27296 0.19243 0.1946 -0.03644 8582.2 2023-02-14 14:08:37,873 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020460 Performance: 305.485 ns/day 0.079 hours/ns 35.357 steps/s 2023-02-14 14:08:38,400 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 159.91 -9634.8 17526 -27161 -27161 0.19407 0.19588 -0.036307 8634.9 2023-02-14 14:08:40,547 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020511 Performance: 305.539 ns/day 0.079 hours/ns 35.363 steps/s 2023-02-14 14:08:41,199 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 158.31 -9866.2 17351 -27217 -27217 0.19494 0.1951 -0.036878 8642.8 2023-02-14 14:08:43,242 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020400 Performance: 305.586 ns/day 0.079 hours/ns 35.369 steps/s 2023-02-14 14:08:43,870 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 161.57 -9477 17708 -27185 -27185 0.19574 0.19651 -0.03745 8659.6 2023-02-14 14:08:45,934 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.020374 Performance: 305.633 ns/day 0.079 hours/ns 35.374 steps/s 2023-02-14 14:08:46,589 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 160.35 -9704.2 17574 -27279 -27279 0.19584 0.19688 -0.040117 8691 2023-02-14 14:08:48,656 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.020452 Performance: 305.670 ns/day 0.079 hours/ns 35.378 steps/s 2023-02-14 14:08:49,315 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31100 3110 162.16 -9507.5 17773 -27280 -27280 0.19647 0.19776 -0.040383 8740.9 2023-02-14 14:08:51,340 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020479 Performance: 305.719 ns/day 0.079 hours/ns 35.384 steps/s 2023-02-14 14:08:51,750 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 161.35 -9422.2 17684 -27106 -27106 0.19702 0.19894 -0.039197 8761.3 2023-02-14 14:08:54,006 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020479 Performance: 305.774 ns/day 0.078 hours/ns 35.391 steps/s 2023-02-14 14:08:54,724 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 160.36 -9840.4 17575 -27416 -27416 0.19664 0.20021 -0.039207 8761.2 2023-02-14 14:08:56,785 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.021838 Performance: 305.790 ns/day 0.078 hours/ns 35.392 steps/s 2023-02-14 14:08:57,408 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 159.34 -9696.1 17464 -27160 -27160 0.198 0.20077 -0.039621 8811 2023-02-14 14:08:59,451 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020437 Performance: 305.845 ns/day 0.078 hours/ns 35.399 steps/s 2023-02-14 14:09:00,079 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 158.91 -9924.1 17416 -27340 -27340 0.19788 0.20154 -0.039278 8816.7 2023-02-14 14:09:02,104 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020379 Performance: 305.904 ns/day 0.078 hours/ns 35.406 steps/s 2023-02-14 14:09:02,658 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31600 3160 157.27 -10002 17237 -27239 -27239 0.19776 0.20241 -0.039488 8846.9 2023-02-14 14:09:04,912 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020372 Performance: 305.910 ns/day 0.078 hours/ns 35.406 steps/s 2023-02-14 14:09:05,483 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 159.13 -9717.3 17441 -27159 -27159 0.19862 0.20374 -0.039202 8888.4 2023-02-14 14:09:07,663 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020425 Performance: 305.934 ns/day 0.078 hours/ns 35.409 steps/s 2023-02-14 14:09:08,231 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 160.97 -9650 17643 -27293 -27293 0.19845 0.20497 -0.038745 8912.3 2023-02-14 14:09:10,443 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020366 Performance: 305.949 ns/day 0.078 hours/ns 35.411 steps/s 2023-02-14 14:09:11,062 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 160.92 -9649.3 17637 -27287 -27287 0.19944 0.20542 -0.039926 8935.9 2023-02-14 14:09:13,084 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020372 Performance: 306.012 ns/day 0.078 hours/ns 35.418 steps/s 2023-02-14 14:09:13,742 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 159.32 -9719.6 17462 -27182 -27182 0.19997 0.20623 -0.040298 8979.6 2023-02-14 14:09:15,769 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.020336 Performance: 306.058 ns/day 0.078 hours/ns 35.423 steps/s 2023-02-14 14:09:16,338 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 162.21 -9422.9 17778 -27201 -27201 0.20089 0.20603 -0.040536 8999.6 2023-02-14 14:09:18,436 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020376 Performance: 306.111 ns/day 0.078 hours/ns 35.429 steps/s 2023-02-14 14:09:19,134 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 158.51 -9986.5 17373 -27360 -27360 0.20161 0.20557 -0.038745 9017.8 2023-02-14 14:09:21,161 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020368 Performance: 306.144 ns/day 0.078 hours/ns 35.433 steps/s 2023-02-14 14:09:21,766 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 161.2 -9572.3 17668 -27240 -27240 0.20192 0.20729 -0.038669 9051.6 2023-02-14 14:09:23,800 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020199 Performance: 306.205 ns/day 0.078 hours/ns 35.440 steps/s 2023-02-14 14:09:24,366 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 159.57 -9726.5 17489 -27215 -27215 0.2039 0.20748 -0.039812 9062.8 2023-02-14 14:09:26,482 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.020361 Performance: 306.251 ns/day 0.078 hours/ns 35.446 steps/s 2023-02-14 14:09:27,140 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 159.64 -9978.5 17497 -27476 -27476 0.20357 0.20964 -0.041374 9115 2023-02-14 14:09:29,199 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.020570 Performance: 306.286 ns/day 0.078 hours/ns 35.450 steps/s 2023-02-14 14:09:29,752 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 160.9 -9536.7 17635 -27172 -27172 0.20409 0.21064 -0.041364 9127.6 2023-02-14 14:09:31,853 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020483 Performance: 306.342 ns/day 0.078 hours/ns 35.456 steps/s 2023-02-14 14:09:32,488 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 162.12 -9536 17769 -27305 -27305 0.20464 0.21148 -0.042117 9160.3 2023-02-14 14:09:34,513 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020264 Performance: 306.395 ns/day 0.078 hours/ns 35.462 steps/s 2023-02-14 14:09:35,499 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 159.72 -9638.6 17506 -27144 -27144 0.20447 0.21106 -0.041812 9173.7 2023-02-14 14:09:39,190 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.020346 Performance: 305.783 ns/day 0.078 hours/ns 35.392 steps/s 2023-02-14 14:09:39,736 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 161.44 -9455.1 17694 -27149 -27149 0.20535 0.21145 -0.042174 9226.4 2023-02-14 14:09:41,979 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020551 Performance: 305.795 ns/day 0.078 hours/ns 35.393 steps/s 2023-02-14 14:09:42,852 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 157.89 -9922 17305 -27227 -27227 0.2062 0.21268 -0.042098 9245.2 2023-02-14 14:09:44,889 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020407 Performance: 305.767 ns/day 0.078 hours/ns 35.390 steps/s 2023-02-14 14:09:45,892 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 161.84 -9681.8 17738 -27420 -27420 0.20651 0.21403 -0.043364 9269 2023-02-14 14:09:47,976 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020395 Performance: 305.682 ns/day 0.079 hours/ns 35.380 steps/s 2023-02-14 14:09:48,737 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 159.59 -9723 17491 -27214 -27214 0.20668 0.21425 -0.045069 9274 2023-02-14 14:09:51,361 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020584 Performance: 305.501 ns/day 0.079 hours/ns 35.359 steps/s 2023-02-14 14:09:52,219 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 160.12 -9638.7 17549 -27188 -27188 0.20725 0.2138 -0.045526 9318.7 2023-02-14 14:09:54,367 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.020411 Performance: 305.443 ns/day 0.079 hours/ns 35.352 steps/s 2023-02-14 14:09:54,916 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 161.61 -9669.7 17713 -27382 -27382 0.20763 0.21388 -0.044726 9317.1 2023-02-14 14:09:57,167 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020453 Performance: 305.452 ns/day 0.079 hours/ns 35.353 steps/s 2023-02-14 14:09:59,181 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 159.57 -9815.2 17489 -27304 -27304 0.20988 0.21409 -0.043964 9361.9 2023-02-14 14:10:01,208 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020401 Performance: 305.063 ns/day 0.079 hours/ns 35.308 steps/s 2023-02-14 14:10:01,756 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 161.76 -9444.4 17729 -27174 -27174 0.2107 0.21517 -0.044498 9400 2023-02-14 14:10:03,984 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020681 Performance: 305.081 ns/day 0.079 hours/ns 35.310 steps/s 2023-02-14 14:10:04,626 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 3370 156.56 -9932.8 17160 -27092 -27092 0.21064 0.21623 -0.045622 9434.4 2023-02-14 14:10:06,813 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.021774 Performance: 305.082 ns/day 0.079 hours/ns 35.310 steps/s 2023-02-14 14:10:07,887 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 162.04 -9471.1 17759 -27231 -27231 0.21232 0.21601 -0.045717 9457.3 2023-02-14 14:10:09,929 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020497 Performance: 304.992 ns/day 0.079 hours/ns 35.300 steps/s 2023-02-14 14:10:10,875 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 161.89 -9260.6 17744 -27004 -27004 0.2132 0.21604 -0.046631 9479 2023-02-14 14:10:12,933 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020465 Performance: 304.938 ns/day 0.079 hours/ns 35.294 steps/s 2023-02-14 14:10:13,617 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 157.12 -10205 17221 -27426 -27426 0.21401 0.21758 -0.04686 9486.4 2023-02-14 14:10:15,692 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020486 Performance: 304.961 ns/day 0.079 hours/ns 35.296 steps/s 2023-02-14 14:10:16,341 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 159.98 -9607.1 17534 -27141 -27141 0.2138 0.21845 -0.047927 9526 2023-02-14 14:10:18,406 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020420 Performance: 304.999 ns/day 0.079 hours/ns 35.301 steps/s 2023-02-14 14:10:19,000 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 159.5 -9757 17482 -27239 -27239 0.21342 0.21896 -0.048765 9539.7 2023-02-14 14:10:21,093 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.020358 Performance: 305.044 ns/day 0.079 hours/ns 35.306 steps/s 2023-02-14 14:10:21,858 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 164.15 -9205.1 17991 -27196 -27196 0.21464 0.21866 -0.049755 9560.9 2023-02-14 14:10:23,918 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020261 Performance: 305.047 ns/day 0.079 hours/ns 35.306 steps/s 2023-02-14 14:10:24,942 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 162.83 -9366.5 17847 -27213 -27213 0.21493 0.21975 -0.048088 9614.1 2023-02-14 14:10:27,147 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.020414 Performance: 304.923 ns/day 0.079 hours/ns 35.292 steps/s 2023-02-14 14:10:27,661 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 161.59 -9495.4 17711 -27206 -27206 0.21575 0.21956 -0.048117 9627.4 2023-02-14 14:10:29,831 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020269 Performance: 304.970 ns/day 0.079 hours/ns 35.297 steps/s 2023-02-14 14:10:30,460 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 160.58 -9381.5 17600 -26982 -26982 0.21584 0.22165 -0.048269 9675.5 2023-02-14 14:10:32,496 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.020368 Performance: 305.022 ns/day 0.079 hours/ns 35.303 steps/s 2023-02-14 14:10:32,962 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 160.45 -9698.6 17585 -27284 -27284 0.21637 0.22417 -0.048155 9674.9 2023-02-14 14:10:35,185 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.020293 Performance: 305.066 ns/day 0.079 hours/ns 35.309 steps/s 2023-02-14 14:10:35,800 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 160.04 -9801.7 17540 -27342 -27342 0.2178 0.22474 -0.048174 9701.2 2023-02-14 14:10:37,846 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.020396 Performance: 305.119 ns/day 0.079 hours/ns 35.315 steps/s 2023-02-14 14:10:38,491 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 157.32 -9903.2 17243 -27146 -27146 0.21846 0.22542 -0.04766 9721.6 2023-02-14 14:10:40,528 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.020337 Performance: 305.165 ns/day 0.079 hours/ns 35.320 steps/s 2023-02-14 14:10:41,088 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 159.82 -9630.6 17516 -27147 -27147 0.21864 0.22657 -0.048288 9762.7 2023-02-14 14:10:43,202 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.020343 Performance: 305.213 ns/day 0.079 hours/ns 35.326 steps/s 2023-02-14 14:10:43,686 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 162.66 -9325.2 17827 -27153 -27153 0.21963 0.22523 -0.047641 9788.3 2023-02-14 14:10:45,887 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.020291 Performance: 305.258 ns/day 0.079 hours/ns 35.331 steps/s 2023-02-14 14:10:46,498 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 159.53 -9700 17484 -27184 -27184 0.21925 0.22565 -0.04766 9814 2023-02-14 14:10:48,594 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.020569 Performance: 305.296 ns/day 0.079 hours/ns 35.335 steps/s 2023-02-14 14:10:49,264 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 160.78 -9690 17622 -27312 -27312 0.21874 0.22738 -0.048079 9856.2 2023-02-14 14:10:51,292 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.020309 Performance: 305.336 ns/day 0.079 hours/ns 35.340 steps/s 2023-02-14 14:10:51,883 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 162.72 -9403.4 17834 -27238 -27238 0.21794 0.22649 -0.050079 9873.2 2023-02-14 14:10:53,963 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020356 Performance: 305.384 ns/day 0.079 hours/ns 35.345 steps/s 2023-02-14 14:10:54,637 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 162.03 -9564.4 17758 -27323 -27323 0.22018 0.22657 -0.05006 9881.8 2023-02-14 14:10:56,666 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020431 Performance: 305.422 ns/day 0.079 hours/ns 35.350 steps/s 2023-02-14 14:10:57,296 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 159.83 -9910.9 17518 -27428 -27428 0.22026 0.22739 -0.04926 9912.5 2023-02-14 14:10:59,335 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.020529 Performance: 305.471 ns/day 0.079 hours/ns 35.355 steps/s 2023-02-14 14:10:59,950 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 158.15 -10068 17334 -27402 -27402 0.22087 0.22834 -0.048431 9948.3 2023-02-14 14:11:01,996 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.020488 Performance: 305.521 ns/day 0.079 hours/ns 35.361 steps/s 2023-02-14 14:11:02,579 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 160.15 -9839.5 17553 -27392 -27392 0.22091 0.23057 -0.04846 9972.4 2023-02-14 14:11:04,710 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.020277 Performance: 305.556 ns/day 0.079 hours/ns 35.365 steps/s 2023-02-14 14:11:05,327 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35900 3590 162.51 -9524.6 17811 -27336 -27336 0.22163 0.23121 -0.047774 9974.8 2023-02-14 14:11:07,408 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020424 Performance: 305.595 ns/day 0.079 hours/ns 35.370 steps/s 2023-02-14 14:11:08,117 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 159.07 -9916.9 17434 -27351 -27351 0.22376 0.23232 -0.046307 10024 2023-02-14 14:11:10,143 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.020467 Performance: 305.622 ns/day 0.079 hours/ns 35.373 steps/s 2023-02-14 14:11:10,771 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 159.74 -9997.3 17508 -27505 -27505 0.22495 0.23323 -0.046269 10055 2023-02-14 14:11:12,795 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020355 Performance: 305.674 ns/day 0.079 hours/ns 35.379 steps/s 2023-02-14 14:11:13,424 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 158.83 -9665.7 17408 -27073 -27073 0.22462 0.23479 -0.047355 10105 2023-02-14 14:11:15,459 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020361 Performance: 305.723 ns/day 0.079 hours/ns 35.385 steps/s 2023-02-14 14:11:16,072 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 160.14 -9623 17552 -27175 -27175 0.22373 0.23453 -0.047888 10139 2023-02-14 14:11:18,131 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020465 Performance: 305.769 ns/day 0.078 hours/ns 35.390 steps/s 2023-02-14 14:11:18,771 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 159.1 -9989.9 17437 -27427 -27427 0.22417 0.23601 -0.047755 10148 2023-02-14 14:11:20,880 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020384 Performance: 305.791 ns/day 0.078 hours/ns 35.393 steps/s 2023-02-14 14:11:21,517 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 159.16 -9706.7 17444 -27150 -27150 0.22352 0.2363 -0.048003 10206 2023-02-14 14:11:23,566 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.020246 Performance: 305.833 ns/day 0.078 hours/ns 35.397 steps/s 2023-02-14 14:11:24,128 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 158.67 -9890.5 17390 -27281 -27281 0.22354 0.23686 -0.048269 10238 2023-02-14 14:11:26,237 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.020490 Performance: 305.878 ns/day 0.078 hours/ns 35.403 steps/s 2023-02-14 14:11:26,851 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 157.89 -9979 17305 -27284 -27284 0.22362 0.23702 -0.048536 10275 2023-02-14 14:11:28,922 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.020561 Performance: 305.919 ns/day 0.078 hours/ns 35.407 steps/s 2023-02-14 14:11:29,613 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 160.38 -9358 17578 -26936 -26936 0.22344 0.23777 -0.049393 10311 2023-02-14 14:11:31,676 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.020431 Performance: 305.940 ns/day 0.078 hours/ns 35.410 steps/s 2023-02-14 14:11:32,161 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36900 3690 163.26 -9554.1 17894 -27448 -27448 0.2247 0.2386 -0.050346 10349 2023-02-14 14:11:34,345 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020377 Performance: 305.985 ns/day 0.078 hours/ns 35.415 steps/s 2023-02-14 14:11:34,987 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 162.79 -9428 17842 -27270 -27270 0.22455 0.23897 -0.052117 10385 2023-02-14 14:11:37,060 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020423 Performance: 306.017 ns/day 0.078 hours/ns 35.419 steps/s 2023-02-14 14:11:37,528 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 161.23 -9525.6 17671 -27197 -27197 0.22612 0.23959 -0.052374 10419 2023-02-14 14:11:39,719 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.020357 Performance: 306.065 ns/day 0.078 hours/ns 35.424 steps/s 2023-02-14 14:11:40,385 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 158.23 -9835.3 17342 -27178 -27178 0.22599 0.24081 -0.050012 10433 2023-02-14 14:11:42,415 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020351 Performance: 306.102 ns/day 0.078 hours/ns 35.428 steps/s 2023-02-14 14:11:42,878 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 158.83 -10028 17408 -27436 -27436 0.22568 0.24177 -0.05025 10438 2023-02-14 14:11:45,065 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.020465 Performance: 306.152 ns/day 0.078 hours/ns 35.434 steps/s 2023-02-14 14:11:45,525 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 158.53 -10078 17375 -27453 -27453 0.22653 0.24363 -0.051908 10498 2023-02-14 14:11:47,722 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.020455 Performance: 306.200 ns/day 0.078 hours/ns 35.440 steps/s 2023-02-14 14:11:48,371 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 162.59 -9374 17820 -27194 -27194 0.22847 0.24274 -0.052003 10511 2023-02-14 14:11:50,419 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020531 Performance: 306.236 ns/day 0.078 hours/ns 35.444 steps/s 2023-02-14 14:11:51,039 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 159.79 -9747.1 17513 -27260 -27260 0.23017 0.24523 -0.051089 10549 2023-02-14 14:11:53,084 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020356 Performance: 306.281 ns/day 0.078 hours/ns 35.449 steps/s 2023-02-14 14:11:53,716 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 162.05 -9638.9 17761 -27400 -27400 0.23102 0.24513 -0.051974 10580 2023-02-14 14:11:55,756 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020372 Performance: 306.323 ns/day 0.078 hours/ns 35.454 steps/s 2023-02-14 14:11:56,648 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 161.04 -9671.1 17650 -27321 -27321 0.23186 0.2441 -0.05406 10588 2023-02-14 14:11:58,724 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.022408 Performance: 306.281 ns/day 0.078 hours/ns 35.449 steps/s 2023-02-14 14:11:59,525 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 161.25 -9487.2 17673 -27161 -27161 0.23279 0.24539 -0.053174 10606 2023-02-14 14:12:01,562 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.020436 Performance: 306.276 ns/day 0.078 hours/ns 35.449 steps/s 2023-02-14 14:12:02,740 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 160.73 -9644.6 17616 -27261 -27261 0.23196 0.24541 -0.052498 10650 2023-02-14 14:12:04,787 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.020412 Performance: 306.161 ns/day 0.078 hours/ns 35.435 steps/s 2023-02-14 14:12:05,550 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 158.82 -9968.2 17407 -27375 -27375 0.23134 0.24429 -0.052898 10648 2023-02-14 14:12:07,591 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020382 Performance: 306.166 ns/day 0.078 hours/ns 35.436 steps/s 2023-02-14 14:12:08,126 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 161.24 -9532.3 17672 -27204 -27204 0.23209 0.24539 -0.052374 10672 2023-02-14 14:12:10,302 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020357 Performance: 306.198 ns/day 0.078 hours/ns 35.440 steps/s 2023-02-14 14:12:10,964 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 161.92 -9239.4 17747 -26986 -26986 0.23373 0.24599 -0.051812 10722 2023-02-14 14:12:12,993 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.020450 Performance: 306.235 ns/day 0.078 hours/ns 35.444 steps/s 2023-02-14 14:12:13,474 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 161.03 -9803.4 17649 -27452 -27452 0.23365 0.2466 -0.052051 10725 2023-02-14 14:12:15,667 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020143 Performance: 306.276 ns/day 0.078 hours/ns 35.449 steps/s 2023-02-14 14:12:16,233 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 161.01 -9471.4 17647 -27118 -27118 0.23388 0.24609 -0.051889 10765 2023-02-14 14:12:18,342 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020497 Performance: 306.317 ns/day 0.078 hours/ns 35.453 steps/s 2023-02-14 14:12:22,161 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 159.97 -9795.9 17533 -27329 -27329 0.23468 0.24851 -0.050727 10793 2023-02-14 14:12:24,288 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020417 Performance: 305.443 ns/day 0.079 hours/ns 35.352 steps/s 2023-02-14 14:12:24,951 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 159.21 -9674.8 17450 -27125 -27125 0.23588 0.24899 -0.051241 10797 2023-02-14 14:12:27,013 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.021520 Performance: 305.472 ns/day 0.079 hours/ns 35.356 steps/s 2023-02-14 14:12:27,578 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 158.06 -9844.8 17324 -27169 -27169 0.23658 0.24977 -0.051851 10838 2023-02-14 14:12:29,832 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.020457 Performance: 305.474 ns/day 0.079 hours/ns 35.356 steps/s 2023-02-14 14:12:30,513 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 157.51 -9955.6 17264 -27219 -27219 0.23611 0.25087 -0.052108 10854 2023-02-14 14:12:32,536 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020278 Performance: 305.509 ns/day 0.079 hours/ns 35.360 steps/s 2023-02-14 14:12:33,327 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 160.29 -9517.4 17568 -27085 -27085 0.23887 0.25082 -0.052232 10898 2023-02-14 14:12:35,349 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020469 Performance: 305.513 ns/day 0.079 hours/ns 35.360 steps/s 2023-02-14 14:12:35,835 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 158.82 -9823.5 17407 -27230 -27230 0.24001 0.25156 -0.052736 10890 2023-02-14 14:12:38,044 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020315 Performance: 305.549 ns/day 0.079 hours/ns 35.365 steps/s 2023-02-14 14:12:38,682 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 160.95 -9608.4 17640 -27249 -27249 0.2405 0.25184 -0.052117 10930 2023-02-14 14:12:40,804 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.020517 Performance: 305.568 ns/day 0.079 hours/ns 35.367 steps/s 2023-02-14 14:12:41,497 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 158.2 -9885.7 17339 -27225 -27225 0.24253 0.25272 -0.052041 10963 2023-02-14 14:12:43,520 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020456 Performance: 305.599 ns/day 0.079 hours/ns 35.370 steps/s 2023-02-14 14:12:44,255 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39400 3940 163.81 -9162.6 17954 -27117 -27117 0.24287 0.25259 -0.053984 10993 2023-02-14 14:12:46,285 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020413 Performance: 305.616 ns/day 0.079 hours/ns 35.372 steps/s 2023-02-14 14:12:46,730 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 160.43 -9602.8 17583 -27186 -27186 0.24489 0.25388 -0.053241 11028 2023-02-14 14:12:49,007 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.020478 Performance: 305.645 ns/day 0.079 hours/ns 35.376 steps/s 2023-02-14 14:12:49,665 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 159.26 -9602 17455 -27057 -27057 0.24439 0.25479 -0.053365 11073 2023-02-14 14:12:51,689 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020425 Performance: 305.684 ns/day 0.079 hours/ns 35.380 steps/s 2023-02-14 14:12:52,128 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 158.82 -9718.7 17407 -27126 -27126 0.24611 0.25495 -0.053451 11108 2023-02-14 14:12:54,419 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.020460 Performance: 305.710 ns/day 0.079 hours/ns 35.383 steps/s 2023-02-14 14:12:55,133 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 160.35 -9547.2 17575 -27122 -27122 0.24714 0.2564 -0.052403 11153 2023-02-14 14:12:57,183 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020415 Performance: 305.727 ns/day 0.079 hours/ns 35.385 steps/s 2023-02-14 14:12:57,860 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 163.8 -9325.7 17953 -27279 -27279 0.24839 0.25466 -0.053241 11156 2023-02-14 14:12:59,883 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020395 Performance: 305.761 ns/day 0.078 hours/ns 35.389 steps/s 2023-02-14 14:13:00,486 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 161.66 -9508.5 17718 -27227 -27227 0.24868 0.25497 -0.052241 11189 2023-02-14 14:13:02,575 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020450 Performance: 305.797 ns/day 0.078 hours/ns 35.393 steps/s 2023-02-14 14:13:03,117 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 160.83 -9571 17627 -27198 -27198 0.24916 0.25388 -0.05227 11240 2023-02-14 14:13:05,246 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.020289 Performance: 305.839 ns/day 0.078 hours/ns 35.398 steps/s 2023-02-14 14:13:05,811 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 160.65 -9702.9 17608 -27311 -27311 0.2486 0.25654 -0.051612 11271 2023-02-14 14:13:07,960 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020469 Performance: 305.869 ns/day 0.078 hours/ns 35.401 steps/s 2023-02-14 14:13:08,490 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 160.18 -9574.1 17556 -27130 -27130 0.24855 0.25645 -0.050289 11284 2023-02-14 14:13:10,697 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020289 Performance: 305.892 ns/day 0.078 hours/ns 35.404 steps/s 2023-02-14 14:13:11,407 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 158.7 -9703.8 17394 -27098 -27098 0.2499 0.25647 -0.050136 11328 2023-02-14 14:13:13,460 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020303 Performance: 305.909 ns/day 0.078 hours/ns 35.406 steps/s 2023-02-14 14:13:14,190 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 163.33 -9401.7 17901 -27303 -27303 0.25165 0.25681 -0.050898 11340 2023-02-14 14:13:16,227 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020334 Performance: 305.924 ns/day 0.078 hours/ns 35.408 steps/s 2023-02-14 14:13:16,955 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 160.4 -9500.9 17580 -27081 -27081 0.25133 0.25813 -0.051203 11356 2023-02-14 14:13:18,981 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.020453 Performance: 305.943 ns/day 0.078 hours/ns 35.410 steps/s 2023-02-14 14:13:19,629 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 158.51 -9852 17373 -27225 -27225 0.25115 0.25934 -0.051165 11379 2023-02-14 14:13:21,718 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.020580 Performance: 305.966 ns/day 0.078 hours/ns 35.413 steps/s 2023-02-14 14:13:22,249 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 160.68 -9466.4 17611 -27077 -27077 0.25188 0.26051 -0.051317 11414 2023-02-14 14:13:24,450 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020424 Performance: 305.990 ns/day 0.078 hours/ns 35.416 steps/s 2023-02-14 14:13:25,171 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 161.2 -9548.8 17667 -27216 -27216 0.25257 0.26158 -0.051565 11435 2023-02-14 14:13:27,229 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020396 Performance: 306.002 ns/day 0.078 hours/ns 35.417 steps/s 2023-02-14 14:13:27,794 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 161.66 -9531.1 17718 -27249 -27249 0.25335 0.26175 -0.052612 11474 2023-02-14 14:13:29,887 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020474 Performance: 306.045 ns/day 0.078 hours/ns 35.422 steps/s 2023-02-14 14:13:30,449 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 160.68 -9535.7 17611 -27147 -27147 0.25441 0.26344 -0.053184 11484 2023-02-14 14:13:32,660 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020428 Performance: 306.059 ns/day 0.078 hours/ns 35.423 steps/s 2023-02-14 14:13:33,290 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 160.48 -9789 17589 -27378 -27378 0.25525 0.26203 -0.054479 11502 2023-02-14 14:13:35,377 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020266 Performance: 306.087 ns/day 0.078 hours/ns 35.427 steps/s 2023-02-14 14:13:35,849 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 161.49 -9337.7 17700 -27038 -27038 0.25533 0.26156 -0.053308 11549 2023-02-14 14:13:38,096 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.020204 Performance: 306.114 ns/day 0.078 hours/ns 35.430 steps/s 2023-02-14 14:13:38,907 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 159.53 -9815.7 17485 -27301 -27301 0.25445 0.26198 -0.054174 11545 2023-02-14 14:13:40,946 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.020377 Performance: 306.107 ns/day 0.078 hours/ns 35.429 steps/s 2023-02-14 14:13:41,698 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 161.6 -9443.8 17711 -27155 -27155 0.25527 0.26394 -0.053984 11605 2023-02-14 14:13:43,751 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020453 Performance: 306.111 ns/day 0.078 hours/ns 35.430 steps/s 2023-02-14 14:13:44,452 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 159.48 -10011 17479 -27490 -27490 0.2541 0.26506 -0.053832 11613 2023-02-14 14:13:47,908 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.020356 Performance: 305.764 ns/day 0.078 hours/ns 35.389 steps/s 2023-02-14 14:13:48,711 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 160.22 -9776.5 17560 -27336 -27336 0.25544 0.26294 -0.05427 11638 2023-02-14 14:13:51,183 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.027820 Performance: 305.648 ns/day 0.079 hours/ns 35.376 steps/s 2023-02-14 14:13:54,598 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 158.33 -9987 17353 -27340 -27340 0.25516 0.26291 -0.053917 11688 2023-02-14 14:13:56,978 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.021654 Performance: 304.884 ns/day 0.079 hours/ns 35.287 steps/s 2023-02-14 14:13:57,846 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 157.73 -9942.7 17287 -27230 -27230 0.25638 0.26356 -0.053946 11730 2023-02-14 14:14:00,092 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020393 Performance: 304.812 ns/day 0.079 hours/ns 35.279 steps/s 2023-02-14 14:14:01,641 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 161.02 -9527.8 17648 -27175 -27175 0.2578 0.26493 -0.052955 11732 2023-02-14 14:14:04,265 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020457 Performance: 304.471 ns/day 0.079 hours/ns 35.240 steps/s 2023-02-14 14:14:04,821 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 160.24 -9762.3 17562 -27324 -27324 0.25812 0.26584 -0.053298 11757 2023-02-14 14:14:07,321 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020530 Performance: 304.415 ns/day 0.079 hours/ns 35.233 steps/s 2023-02-14 14:14:07,801 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 161.59 -9438 17711 -27149 -27149 0.25924 0.26767 -0.052651 11805 2023-02-14 14:14:10,031 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020436 Performance: 304.448 ns/day 0.079 hours/ns 35.237 steps/s 2023-02-14 14:14:10,617 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 159.86 -9783.7 17521 -27305 -27305 0.26097 0.27 -0.052527 11822 2023-02-14 14:14:13,020 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020428 Performance: 304.410 ns/day 0.079 hours/ns 35.233 steps/s 2023-02-14 14:14:13,746 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 161 -9757.9 17646 -27403 -27403 0.26089 0.27009 -0.052117 11840 2023-02-14 14:14:15,958 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.020497 Performance: 304.384 ns/day 0.079 hours/ns 35.230 steps/s 2023-02-14 14:14:16,849 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 160.79 -9613.4 17622 -27236 -27236 0.26204 0.27076 -0.05065 11875 2023-02-14 14:14:19,232 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.020330 Performance: 304.275 ns/day 0.079 hours/ns 35.217 steps/s 2023-02-14 14:14:19,801 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 159.61 -9831.2 17493 -27324 -27324 0.26276 0.27122 -0.050822 11891 2023-02-14 14:14:22,165 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020344 Performance: 304.251 ns/day 0.079 hours/ns 35.214 steps/s 2023-02-14 14:14:22,709 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 162.16 -9604.3 17773 -27378 -27378 0.2624 0.27127 -0.051622 11950 2023-02-14 14:14:24,791 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020530 Performance: 304.305 ns/day 0.079 hours/ns 35.220 steps/s 2023-02-14 14:14:25,967 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 160.96 -9504.7 17642 -27146 -27146 0.26222 0.27262 -0.051565 11989 2023-02-14 14:14:28,797 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020454 Performance: 304.014 ns/day 0.079 hours/ns 35.187 steps/s 2023-02-14 14:14:29,579 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 158.25 -9905.3 17345 -27250 -27250 0.26363 0.27367 -0.052641 12005 2023-02-14 14:14:31,604 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020500 Performance: 304.022 ns/day 0.079 hours/ns 35.188 steps/s 2023-02-14 14:14:32,660 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 160.45 -9673.9 17585 -27259 -27259 0.26455 0.2755 -0.054127 12042 2023-02-14 14:14:34,683 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.020402 Performance: 303.964 ns/day 0.079 hours/ns 35.181 steps/s 2023-02-14 14:14:35,209 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 161.13 -9458.2 17660 -27119 -27119 0.26569 0.27647 -0.054503 12081 2023-02-14 14:14:37,438 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020414 Performance: 303.985 ns/day 0.079 hours/ns 35.183 steps/s 2023-02-14 14:14:38,166 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 160.03 -9778.6 17540 -27318 -27318 0.26676 0.27635 -0.053032 12107 2023-02-14 14:14:40,198 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020326 Performance: 304.006 ns/day 0.079 hours/ns 35.186 steps/s 2023-02-14 14:14:40,853 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 160.79 -9656.7 17623 -27280 -27280 0.26666 0.27646 -0.053355 12140 2023-02-14 14:14:42,900 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020446 Performance: 304.040 ns/day 0.079 hours/ns 35.190 steps/s 2023-02-14 14:14:43,671 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 159.72 -9415 17506 -26921 -26921 0.26782 0.27719 -0.053146 12185 2023-02-14 14:14:45,688 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.020310 Performance: 304.053 ns/day 0.079 hours/ns 35.191 steps/s 2023-02-14 14:14:46,369 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 160.59 -9513.2 17601 -27114 -27114 0.26802 0.27718 -0.053041 12202 2023-02-14 14:14:48,417 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020448 Performance: 304.081 ns/day 0.079 hours/ns 35.195 steps/s 2023-02-14 14:14:49,084 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 159.41 -9773.9 17471 -27245 -27245 0.26859 0.2781 -0.052993 12223 2023-02-14 14:14:51,124 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020225 Performance: 304.114 ns/day 0.079 hours/ns 35.198 steps/s 2023-02-14 14:14:51,753 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 160.33 -9645.2 17572 -27218 -27218 0.26882 0.27849 -0.053479 12248 2023-02-14 14:14:53,822 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020346 Performance: 304.149 ns/day 0.079 hours/ns 35.202 steps/s 2023-02-14 14:14:54,409 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 161.86 -9587 17740 -27327 -27327 0.27057 0.2803 -0.052917 12274 2023-02-14 14:14:56,552 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.020558 Performance: 304.176 ns/day 0.079 hours/ns 35.206 steps/s 2023-02-14 14:14:57,668 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 161.68 -9399.6 17721 -27120 -27120 0.27293 0.28152 -0.052365 12324 2023-02-14 14:14:59,698 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.020339 Performance: 304.101 ns/day 0.079 hours/ns 35.197 steps/s 2023-02-14 14:15:00,800 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 161.52 -9588.7 17703 -27292 -27292 0.27394 0.28194 -0.052651 12356 2023-02-14 14:15:02,823 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020293 Performance: 304.032 ns/day 0.079 hours/ns 35.189 steps/s 2023-02-14 14:15:03,470 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 160.24 -9502.4 17563 -27065 -27065 0.2741 0.28308 -0.052074 12387 2023-02-14 14:15:05,508 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020428 Performance: 304.071 ns/day 0.079 hours/ns 35.193 steps/s 2023-02-14 14:15:06,153 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 161.21 -9434.4 17668 -27103 -27103 0.27477 0.28287 -0.052551 12426 2023-02-14 14:15:08,218 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.020479 Performance: 304.102 ns/day 0.079 hours/ns 35.197 steps/s 2023-02-14 14:15:08,744 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 160.12 -9770.9 17549 -27320 -27320 0.27533 0.28364 -0.05187 12420 2023-02-14 14:15:10,888 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.020524 Performance: 304.143 ns/day 0.079 hours/ns 35.202 steps/s 2023-02-14 14:15:11,642 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 160.36 -9612.2 17575 -27187 -27187 0.27548 0.28512 -0.052936 12485 2023-02-14 14:15:13,668 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.020444 Performance: 304.158 ns/day 0.079 hours/ns 35.204 steps/s 2023-02-14 14:15:14,548 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 160.63 -9638 17605 -27243 -27243 0.27598 0.28558 -0.052212 12507 2023-02-14 14:15:16,771 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.021810 Performance: 304.095 ns/day 0.079 hours/ns 35.196 steps/s 2023-02-14 14:15:17,682 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 158.86 -9803.5 17411 -27214 -27214 0.27696 0.28546 -0.052574 12552 2023-02-14 14:15:19,731 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020333 Performance: 304.067 ns/day 0.079 hours/ns 35.193 steps/s 2023-02-14 14:15:20,303 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 159.04 -9642 17431 -27073 -27073 0.2771 0.28604 -0.052022 12590 2023-02-14 14:15:22,653 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020367 Performance: 304.048 ns/day 0.079 hours/ns 35.191 steps/s 2023-02-14 14:15:26,475 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 159.43 -9665.5 17474 -27140 -27140 0.27663 0.28764 -0.052155 12603 2023-02-14 14:15:28,635 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.020503 Performance: 303.301 ns/day 0.079 hours/ns 35.104 steps/s 2023-02-14 14:15:30,377 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 162.3 -9402.6 17788 -27190 -27190 0.27897 0.28744 -0.052517 12639 2023-02-14 14:15:32,397 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.020287 Performance: 303.085 ns/day 0.079 hours/ns 35.079 steps/s 2023-02-14 14:15:33,834 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 160.64 -9709 17606 -27315 -27315 0.28003 0.28703 -0.052879 12655 2023-02-14 14:15:35,869 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020488 Performance: 302.939 ns/day 0.079 hours/ns 35.062 steps/s 2023-02-14 14:15:36,702 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 162.95 -9500.6 17860 -27361 -27361 0.27849 0.28815 -0.053641 12712 2023-02-14 14:15:39,032 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.020342 Performance: 302.866 ns/day 0.079 hours/ns 35.054 steps/s 2023-02-14 14:15:40,008 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 161.29 -9436.3 17678 -27114 -27114 0.27905 0.288 -0.053832 12719 2023-02-14 14:15:42,053 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.020373 Performance: 302.826 ns/day 0.079 hours/ns 35.049 steps/s 2023-02-14 14:15:42,745 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 161.67 -9412.2 17719 -27131 -27131 0.28 0.28759 -0.052993 12747 2023-02-14 14:15:44,955 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.020385 Performance: 302.815 ns/day 0.079 hours/ns 35.048 steps/s 2023-02-14 14:15:45,675 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 160.98 -9640.8 17644 -27284 -27284 0.28108 0.28855 -0.052879 12770 2023-02-14 14:15:47,723 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.020500 Performance: 302.835 ns/day 0.079 hours/ns 35.050 steps/s 2023-02-14 14:15:48,252 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 160.56 -9540.4 17598 -27138 -27138 0.28261 0.28802 -0.052327 12830 2023-02-14 14:15:50,431 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.020603 Performance: 302.868 ns/day 0.079 hours/ns 35.054 steps/s 2023-02-14 14:15:51,730 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 159.77 -9514.7 17511 -27025 -27025 0.28184 0.28878 -0.052574 12839 2023-02-14 14:15:53,848 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.020477 Performance: 302.737 ns/day 0.079 hours/ns 35.039 steps/s 2023-02-14 14:15:54,572 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 160.66 -9683.9 17609 -27292 -27292 0.28179 0.29071 -0.052517 12863 2023-02-14 14:15:56,617 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020359 Performance: 302.757 ns/day 0.079 hours/ns 35.041 steps/s 2023-02-14 14:15:57,257 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 160.72 -9764.6 17615 -27379 -27379 0.28106 0.29228 -0.052212 12870 2023-02-14 14:15:59,590 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020397 Performance: 302.730 ns/day 0.079 hours/ns 35.038 steps/s 2023-02-14 14:16:00,837 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 157.79 -9923.2 17294 -27217 -27217 0.28279 0.29198 -0.05226 12901 2023-02-14 14:16:03,055 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020434 Performance: 302.589 ns/day 0.079 hours/ns 35.022 steps/s 2023-02-14 14:16:03,891 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 161.87 -9545.9 17741 -27287 -27287 0.28257 0.29308 -0.050974 12932 2023-02-14 14:16:05,925 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020313 Performance: 302.585 ns/day 0.079 hours/ns 35.021 steps/s 2023-02-14 14:16:06,770 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 162.5 -9385 17810 -27195 -27195 0.28379 0.29301 -0.051393 12952 2023-02-14 14:16:08,821 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020545 Performance: 302.576 ns/day 0.079 hours/ns 35.020 steps/s 2023-02-14 14:16:09,223 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 160.15 -9515.1 17553 -27068 -27068 0.28495 0.29367 -0.052174 12960 2023-02-14 14:16:11,505 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020399 Performance: 302.615 ns/day 0.079 hours/ns 35.025 steps/s 2023-02-14 14:16:12,111 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 159.52 -9745.5 17484 -27230 -27230 0.28611 0.29362 -0.053527 12990 2023-02-14 14:16:14,177 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020450 Performance: 302.657 ns/day 0.079 hours/ns 35.030 steps/s 2023-02-14 14:16:14,839 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 160.86 -9704.1 17631 -27335 -27335 0.28657 0.29333 -0.053051 13005 2023-02-14 14:16:16,906 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.021787 Performance: 302.686 ns/day 0.079 hours/ns 35.033 steps/s 2023-02-14 14:16:17,545 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 159.54 -9637.4 17486 -27124 -27124 0.28796 0.29419 -0.052346 13047 2023-02-14 14:16:19,611 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020344 Performance: 302.720 ns/day 0.079 hours/ns 35.037 steps/s 2023-02-14 14:16:20,334 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 159.25 -9739.1 17454 -27193 -27193 0.28817 0.29518 -0.051955 13083 2023-02-14 14:16:22,362 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020376 Performance: 302.743 ns/day 0.079 hours/ns 35.040 steps/s 2023-02-14 14:16:22,789 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 160.19 -9699.4 17557 -27257 -27257 0.28835 0.29564 -0.053032 13086 2023-02-14 14:16:25,014 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.020412 Performance: 302.789 ns/day 0.079 hours/ns 35.045 steps/s 2023-02-14 14:16:25,548 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 157.66 -10085 17279 -27364 -27364 0.28832 0.29777 -0.052536 13121 2023-02-14 14:16:27,733 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.020338 Performance: 302.819 ns/day 0.079 hours/ns 35.049 steps/s 2023-02-14 14:16:28,287 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 159.63 -9668.1 17496 -27164 -27164 0.28939 0.29849 -0.051508 13156 2023-02-14 14:16:30,451 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.020408 Performance: 302.850 ns/day 0.079 hours/ns 35.052 steps/s 2023-02-14 14:16:31,129 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 161.07 -9495.9 17654 -27150 -27150 0.29005 0.29699 -0.051127 13178 2023-02-14 14:16:33,170 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.020419 Performance: 302.880 ns/day 0.079 hours/ns 35.056 steps/s 2023-02-14 14:16:34,003 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 159.21 -9838.6 17449 -27288 -27288 0.2916 0.29741 -0.052422 13211 2023-02-14 14:16:36,028 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020340 Performance: 302.879 ns/day 0.079 hours/ns 35.055 steps/s 2023-02-14 14:16:36,687 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 4720 161.55 -9482.8 17706 -27189 -27189 0.29198 0.29859 -0.051812 13262 2023-02-14 14:16:38,736 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020484 Performance: 302.911 ns/day 0.079 hours/ns 35.059 steps/s 2023-02-14 14:16:39,191 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 159.43 -9796 17474 -27270 -27270 0.29235 0.2992 -0.051203 13271 2023-02-14 14:16:41,401 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020433 Performance: 302.953 ns/day 0.079 hours/ns 35.064 steps/s 2023-02-14 14:16:42,009 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 159.15 -9595.9 17443 -27039 -27039 0.29316 0.30106 -0.051279 13333 2023-02-14 14:16:44,168 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020431 Performance: 302.972 ns/day 0.079 hours/ns 35.066 steps/s 2023-02-14 14:16:44,863 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 159.47 -9692.5 17478 -27171 -27171 0.29306 0.30335 -0.050784 13342 2023-02-14 14:16:46,902 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.021839 Performance: 302.999 ns/day 0.079 hours/ns 35.069 steps/s 2023-02-14 14:16:47,653 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 157.59 -9876.8 17272 -27149 -27149 0.29209 0.3031 -0.051622 13372 2023-02-14 14:16:49,685 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020544 Performance: 303.014 ns/day 0.079 hours/ns 35.071 steps/s 2023-02-14 14:16:50,220 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 158.27 -9853.8 17347 -27201 -27201 0.29388 0.30305 -0.050984 13408 2023-02-14 14:16:52,403 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020525 Performance: 303.044 ns/day 0.079 hours/ns 35.074 steps/s 2023-02-14 14:16:53,083 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 162.5 -9317.5 17810 -27128 -27128 0.29402 0.30504 -0.051031 13424 2023-02-14 14:16:55,121 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.020282 Performance: 303.073 ns/day 0.079 hours/ns 35.078 steps/s 2023-02-14 14:16:55,765 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 161.14 -9428.1 17661 -27089 -27089 0.2951 0.30569 -0.051412 13445 2023-02-14 14:16:57,812 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020478 Performance: 303.108 ns/day 0.079 hours/ns 35.082 steps/s 2023-02-14 14:16:58,301 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 159.58 -9706.2 17490 -27197 -27197 0.29645 0.30701 -0.049412 13468 2023-02-14 14:17:00,533 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020301 Performance: 303.137 ns/day 0.079 hours/ns 35.085 steps/s 2023-02-14 14:17:01,017 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 158.08 -10086 17326 -27411 -27411 0.29588 0.30746 -0.050479 13491 2023-02-14 14:17:03,213 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.020626 Performance: 303.175 ns/day 0.079 hours/ns 35.090 steps/s 2023-02-14 14:17:03,832 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 158.74 -9915.3 17398 -27313 -27313 0.29518 0.30865 -0.051793 13522 2023-02-14 14:17:06,091 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020404 Performance: 303.169 ns/day 0.079 hours/ns 35.089 steps/s 2023-02-14 14:17:06,844 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 160.83 -9720.1 17628 -27348 -27348 0.29564 0.30985 -0.053108 13558 2023-02-14 14:17:08,889 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.020361 Performance: 303.180 ns/day 0.079 hours/ns 35.090 steps/s 2023-02-14 14:17:09,601 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 158.25 -9988.1 17344 -27332 -27332 0.29608 0.31019 -0.053241 13586 2023-02-14 14:17:11,624 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020448 Performance: 303.205 ns/day 0.079 hours/ns 35.093 steps/s 2023-02-14 14:17:12,190 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 160.88 -9570.8 17633 -27203 -27203 0.29729 0.31072 -0.05387 13631 2023-02-14 14:17:14,355 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020385 Performance: 303.231 ns/day 0.079 hours/ns 35.096 steps/s 2023-02-14 14:17:15,092 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 157.55 -9844.1 17268 -27112 -27112 0.29842 0.31187 -0.056537 13653 2023-02-14 14:17:17,283 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.020228 Performance: 303.214 ns/day 0.079 hours/ns 35.094 steps/s 2023-02-14 14:17:18,036 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 159.45 -9625.6 17476 -27102 -27102 0.30059 0.31289 -0.058065 13684 2023-02-14 14:17:20,255 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.020411 Performance: 303.187 ns/day 0.079 hours/ns 35.091 steps/s 2023-02-14 14:17:20,904 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 159.91 -9713 17526 -27239 -27239 0.3012 0.3127 -0.058327 13677 2023-02-14 14:17:23,004 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020527 Performance: 303.209 ns/day 0.079 hours/ns 35.094 steps/s 2023-02-14 14:17:23,719 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 159.01 -9920.7 17428 -27349 -27349 0.30122 0.31304 -0.059775 13752 2023-02-14 14:17:25,761 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020428 Performance: 303.229 ns/day 0.079 hours/ns 35.096 steps/s 2023-02-14 14:17:26,292 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 156.86 -10148 17192 -27340 -27340 0.30385 0.31492 -0.059565 13772 2023-02-14 14:17:28,469 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020561 Performance: 303.260 ns/day 0.079 hours/ns 35.100 steps/s 2023-02-14 14:17:29,037 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 160.97 -9539.8 17643 -27182 -27182 0.30569 0.31514 -0.059927 13776 2023-02-14 14:17:31,228 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.020430 Performance: 303.279 ns/day 0.079 hours/ns 35.102 steps/s 2023-02-14 14:17:32,227 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 162.66 -9361.2 17828 -27189 -27189 0.30489 0.31566 -0.05928 13795 2023-02-14 14:17:34,338 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.020423 Performance: 303.223 ns/day 0.079 hours/ns 35.095 steps/s 2023-02-14 14:17:35,254 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 160.72 -9550.4 17615 -27165 -27165 0.30375 0.31628 -0.060232 13833 2023-02-14 14:17:37,297 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020486 Performance: 303.199 ns/day 0.079 hours/ns 35.093 steps/s 2023-02-14 14:17:37,907 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 160.24 -9836.3 17563 -27399 -27399 0.30466 0.31807 -0.061032 13848 2023-02-14 14:17:40,079 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.020375 Performance: 303.214 ns/day 0.079 hours/ns 35.094 steps/s 2023-02-14 14:17:40,795 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 160.39 -9792.9 17579 -27372 -27372 0.30466 0.31955 -0.060494 13877 2023-02-14 14:17:42,866 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.020388 Performance: 303.227 ns/day 0.079 hours/ns 35.096 steps/s 2023-02-14 14:17:43,515 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 158.45 -9803 17367 -27170 -27170 0.3044 0.32131 -0.060699 13927 2023-02-14 14:17:45,708 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.020397 Performance: 303.229 ns/day 0.079 hours/ns 35.096 steps/s 2023-02-14 14:17:46,639 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49700 4970 158.92 -9788.1 17417 -27205 -27205 0.30585 0.32307 -0.060175 13948 2023-02-14 14:17:48,825 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020315 Performance: 303.171 ns/day 0.079 hours/ns 35.089 steps/s 2023-02-14 14:17:49,528 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 161.34 -9449.4 17683 -27132 -27132 0.30583 0.32322 -0.059127 13986 2023-02-14 14:17:51,565 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020351 Performance: 303.195 ns/day 0.079 hours/ns 35.092 steps/s 2023-02-14 14:17:52,705 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 162.18 -9459.6 17775 -27235 -27235 0.30647 0.32312 -0.058984 13998 2023-02-14 14:17:54,725 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.020310 Performance: 303.129 ns/day 0.079 hours/ns 35.084 steps/s 2023-02-14 14:17:55,288 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 160.37 -9646.5 17577 -27223 -27223 0.30771 0.32337 -0.061108 14039 2023-02-14 14:17:57,598 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.020279 Performance: 303.124 ns/day 0.079 hours/ns 35.084 steps/s 2023-02-14 14:17:58,037 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 158.77 -9963 17401 -27364 -27364 0.30745 0.3252 -0.060708 14048 2023-02-14 14:18:00,330 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.020344 Performance: 303.149 ns/day 0.079 hours/ns 35.087 steps/s 2023-02-14 14:18:01,007 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 164.34 -9110.6 18012 -27123 -27123 0.30792 0.32684 -0.06088 14082 2023-02-14 14:18:03,037 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020469 Performance: 303.179 ns/day 0.079 hours/ns 35.090 steps/s 2023-02-14 14:18:04,052 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 161.92 -9538.4 17746 -27285 -27285 0.30924 0.32714 -0.059975 14100 2023-02-14 14:18:06,214 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020408 Performance: 303.110 ns/day 0.079 hours/ns 35.082 steps/s 2023-02-14 14:18:06,943 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 160.95 -9813.7 17641 -27455 -27455 0.30863 0.32785 -0.059622 14126 2023-02-14 14:18:08,969 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020536 Performance: 303.130 ns/day 0.079 hours/ns 35.085 steps/s 2023-02-14 14:18:09,593 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 158.34 -10046 17354 -27399 -27399 0.30786 0.32833 -0.05928 14147 2023-02-14 14:18:11,758 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.020361 Performance: 303.143 ns/day 0.079 hours/ns 35.086 steps/s 2023-02-14 14:18:12,410 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 162.82 -9417.1 17845 -27262 -27262 0.30884 0.32989 -0.06008 14198 2023-02-14 14:18:14,601 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020399 Performance: 303.145 ns/day 0.079 hours/ns 35.086 steps/s 2023-02-14 14:18:15,276 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 160.51 -9559.5 17592 -27152 -27152 0.30905 0.33022 -0.060261 14244 2023-02-14 14:18:17,338 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020387 Performance: 303.169 ns/day 0.079 hours/ns 35.089 steps/s 2023-02-14 14:18:17,992 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 160.7 -9677.3 17613 -27291 -27291 0.30941 0.33168 -0.060842 14284 2023-02-14 14:18:20,012 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.020338 Performance: 303.205 ns/day 0.079 hours/ns 35.093 steps/s 2023-02-14 14:18:20,728 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 159.46 -9599.2 17477 -27077 -27077 0.31127 0.33272 -0.061127 14287 2023-02-14 14:18:22,764 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.020518 Performance: 303.226 ns/day 0.079 hours/ns 35.096 steps/s 2023-02-14 14:18:23,337 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 162.33 -9454.5 17792 -27247 -27247 0.31196 0.33267 -0.062737 14321 2023-02-14 14:18:25,506 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.020324 Performance: 303.248 ns/day 0.079 hours/ns 35.098 steps/s 2023-02-14 14:18:25,992 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 158.59 -9932.8 17382 -27315 -27315 0.31171 0.33371 -0.061508 14359 2023-02-14 14:18:28,204 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020599 Performance: 303.280 ns/day 0.079 hours/ns 35.102 steps/s 2023-02-14 14:18:28,767 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 157.35 -9963.8 17246 -27210 -27210 0.31183 0.33446 -0.061299 14405 2023-02-14 14:18:30,961 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.020459 Performance: 303.299 ns/day 0.079 hours/ns 35.104 steps/s 2023-02-14 14:18:31,395 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 161.54 -9618.3 17705 -27324 -27324 0.31349 0.33408 -0.063661 14421 2023-02-14 14:18:33,756 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020506 Performance: 303.310 ns/day 0.079 hours/ns 35.105 steps/s 2023-02-14 14:18:34,512 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 161.54 -9548.5 17705 -27253 -27253 0.31427 0.33408 -0.063546 14445 2023-02-14 14:18:36,544 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020333 Performance: 303.322 ns/day 0.079 hours/ns 35.107 steps/s 2023-02-14 14:18:37,206 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 161.58 -9578.6 17710 -27288 -27288 0.31623 0.33387 -0.063775 14466 2023-02-14 14:18:39,254 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.020371 Performance: 303.351 ns/day 0.079 hours/ns 35.110 steps/s 2023-02-14 14:18:40,029 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 159.53 -9659 17484 -27143 -27143 0.31872 0.33334 -0.063261 14512 2023-02-14 14:18:42,054 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.020391 Performance: 303.361 ns/day 0.079 hours/ns 35.111 steps/s 2023-02-14 14:18:43,194 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 159.34 -9798.3 17464 -27262 -27262 0.31868 0.3332 -0.063623 14533 2023-02-14 14:18:45,231 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020305 Performance: 303.293 ns/day 0.079 hours/ns 35.103 steps/s 2023-02-14 14:18:45,907 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 159.45 -9768.4 17476 -27244 -27244 0.31992 0.3352 -0.064689 14574 2023-02-14 14:18:48,044 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020560 Performance: 303.300 ns/day 0.079 hours/ns 35.104 steps/s 2023-02-14 14:18:49,033 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51900 5190 157.11 -10223 17219 -27442 -27442 0.32009 0.33549 -0.06428 14578 2023-02-14 14:18:51,053 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.020348 Performance: 303.267 ns/day 0.079 hours/ns 35.100 steps/s 2023-02-14 14:18:51,813 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 159.2 -9651.6 17449 -27101 -27101 0.32091 0.33629 -0.064289 14623 2023-02-14 14:18:53,831 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020390 Performance: 303.282 ns/day 0.079 hours/ns 35.102 steps/s 2023-02-14 14:18:54,259 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 161.35 -9580.4 17684 -27264 -27264 0.32211 0.33667 -0.06528 14654 2023-02-14 14:18:56,537 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020335 Performance: 303.311 ns/day 0.079 hours/ns 35.105 steps/s 2023-02-14 14:18:57,324 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 161.34 -9525.7 17683 -27209 -27209 0.32396 0.33782 -0.066108 14666 2023-02-14 14:18:59,352 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020458 Performance: 303.318 ns/day 0.079 hours/ns 35.106 steps/s 2023-02-14 14:19:00,260 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 159.61 -9714.5 17494 -27208 -27208 0.32562 0.33853 -0.066747 14699 2023-02-14 14:19:02,285 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020292 Performance: 303.301 ns/day 0.079 hours/ns 35.104 steps/s 2023-02-14 14:19:02,808 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 158.14 -9973 17332 -27305 -27305 0.32566 0.33945 -0.069004 14714 2023-02-14 14:19:05,251 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020560 Performance: 303.277 ns/day 0.079 hours/ns 35.102 steps/s 2023-02-14 14:19:05,965 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 159.69 -9676.8 17502 -27179 -27179 0.32562 0.34198 -0.068651 14729 2023-02-14 14:19:08,032 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.020333 Performance: 303.291 ns/day 0.079 hours/ns 35.103 steps/s 2023-02-14 14:19:08,650 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 159.9 -9631 17525 -27156 -27156 0.32661 0.34253 -0.069671 14781 2023-02-14 14:19:10,771 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020283 Performance: 303.313 ns/day 0.079 hours/ns 35.106 steps/s 2023-02-14 14:19:11,173 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 158.03 -9936.2 17320 -27257 -27257 0.32634 0.34114 -0.070761 14788 2023-02-14 14:19:13,450 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.020383 Performance: 303.347 ns/day 0.079 hours/ns 35.110 steps/s 2023-02-14 14:19:14,873 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 159.86 -9621.9 17520 -27142 -27142 0.32718 0.34211 -0.072804 14807 2023-02-14 14:19:16,919 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.021888 Performance: 303.222 ns/day 0.079 hours/ns 35.095 steps/s 2023-02-14 14:19:17,593 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 160.92 -9615.8 17637 -27253 -27253 0.32794 0.34263 -0.072385 14849 2023-02-14 14:19:19,624 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.020534 Performance: 303.251 ns/day 0.079 hours/ns 35.099 steps/s 2023-02-14 14:19:20,310 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 158.73 -9730.6 17397 -27128 -27128 0.32985 0.34431 -0.073195 14900 2023-02-14 14:19:22,362 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.020333 Performance: 303.273 ns/day 0.079 hours/ns 35.101 steps/s 2023-02-14 14:19:22,823 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 161.35 -9506.1 17684 -27190 -27190 0.33049 0.34609 -0.074023 14884 2023-02-14 14:19:25,134 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020281 Performance: 303.289 ns/day 0.079 hours/ns 35.103 steps/s 2023-02-14 14:19:25,792 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 158.54 -9832.2 17376 -27208 -27208 0.33164 0.34798 -0.074595 14927 2023-02-14 14:19:27,845 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020368 Performance: 303.316 ns/day 0.079 hours/ns 35.106 steps/s 2023-02-14 14:19:28,726 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 161.11 -9442.7 17657 -27100 -27100 0.33229 0.34951 -0.073166 14960 2023-02-14 14:19:30,823 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020477 Performance: 303.291 ns/day 0.079 hours/ns 35.103 steps/s 2023-02-14 14:19:31,470 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 160.42 -9648.2 17582 -27230 -27230 0.33356 0.35082 -0.073299 14979 2023-02-14 14:19:33,494 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.020431 Performance: 303.326 ns/day 0.079 hours/ns 35.107 steps/s 2023-02-14 14:19:33,928 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 157.27 -9997.8 17237 -27235 -27235 0.33503 0.35109 -0.073985 15014 2023-02-14 14:19:36,255 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020401 Performance: 303.343 ns/day 0.079 hours/ns 35.109 steps/s 2023-02-14 14:19:36,808 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 160.96 -9833.6 17642 -27475 -27475 0.33768 0.35244 -0.074976 15015 2023-02-14 14:19:39,036 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020536 Performance: 303.357 ns/day 0.079 hours/ns 35.111 steps/s 2023-02-14 14:19:39,879 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 158.43 -9981.4 17364 -27346 -27346 0.3388 0.35189 -0.073547 15029 2023-02-14 14:19:41,922 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020503 Performance: 303.349 ns/day 0.079 hours/ns 35.110 steps/s 2023-02-14 14:19:42,674 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 161.53 -9457.6 17704 -27161 -27161 0.33922 0.35118 -0.073071 15075 2023-02-14 14:19:44,856 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.020285 Performance: 303.332 ns/day 0.079 hours/ns 35.108 steps/s 2023-02-14 14:19:46,255 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 162.28 -9497.6 17786 -27283 -27283 0.34072 0.35057 -0.073547 15122 2023-02-14 14:19:48,298 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.020454 Performance: 303.215 ns/day 0.079 hours/ns 35.094 steps/s 2023-02-14 14:19:50,782 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 160.61 -9690.1 17603 -27293 -27293 0.34248 0.35225 -0.073204 15131 2023-02-14 14:19:53,385 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020387 Performance: 302.776 ns/day 0.079 hours/ns 35.043 steps/s 2023-02-14 14:19:54,500 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 158.01 -9937.2 17318 -27255 -27255 0.3433 0.35206 -0.073833 15174 2023-02-14 14:19:56,549 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020317 Performance: 302.715 ns/day 0.079 hours/ns 35.036 steps/s 2023-02-14 14:19:58,360 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 159.15 -10025 17443 -27468 -27468 0.34364 0.3519 -0.074328 15165 2023-02-14 14:20:01,512 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020320 Performance: 302.304 ns/day 0.079 hours/ns 34.989 steps/s 2023-02-14 14:20:02,529 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 159.66 -9759.6 17499 -27258 -27258 0.34568 0.35307 -0.074147 15206 2023-02-14 14:20:04,647 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.020407 Performance: 302.250 ns/day 0.079 hours/ns 34.983 steps/s 2023-02-14 14:20:05,673 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 160.52 -9603.4 17593 -27197 -27197 0.34467 0.35285 -0.074671 15230 2023-02-14 14:20:07,832 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.020411 Performance: 302.187 ns/day 0.079 hours/ns 34.975 steps/s 2023-02-14 14:20:08,710 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 158.03 -9934.1 17320 -27255 -27255 0.34497 0.35505 -0.074718 15247 2023-02-14 14:20:10,737 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020384 Performance: 302.178 ns/day 0.079 hours/ns 34.974 steps/s 2023-02-14 14:20:11,290 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 157.62 -10060 17275 -27335 -27335 0.34478 0.35568 -0.074061 15272 2023-02-14 14:20:13,461 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020616 Performance: 302.204 ns/day 0.079 hours/ns 34.977 steps/s 2023-02-14 14:20:14,100 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 160.91 -9648 17636 -27284 -27284 0.34558 0.35541 -0.072652 15288 2023-02-14 14:20:16,170 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.020492 Performance: 302.233 ns/day 0.079 hours/ns 34.981 steps/s 2023-02-14 14:20:17,778 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 157.03 -10077 17210 -27287 -27287 0.3473 0.35739 -0.072804 15318 2023-02-14 14:20:19,822 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.020499 Performance: 302.080 ns/day 0.079 hours/ns 34.963 steps/s 2023-02-14 14:20:20,612 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 160.12 -9645.9 17550 -27196 -27196 0.34848 0.35823 -0.073423 15356 2023-02-14 14:20:22,650 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020453 Performance: 302.086 ns/day 0.079 hours/ns 34.964 steps/s 2023-02-14 14:20:23,367 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 157.76 -9730.9 17291 -27022 -27022 0.34787 0.35792 -0.074842 15391 2023-02-14 14:20:25,387 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.021089 Performance: 302.110 ns/day 0.079 hours/ns 34.966 steps/s 2023-02-14 14:20:26,115 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 159.9 -9785.3 17525 -27311 -27311 0.34797 0.35841 -0.075795 15437 2023-02-14 14:20:28,165 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.020190 Performance: 302.125 ns/day 0.079 hours/ns 34.968 steps/s 2023-02-14 14:20:28,950 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 161.33 -9357.9 17682 -27040 -27040 0.34852 0.35829 -0.076214 15507 2023-02-14 14:20:30,998 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020491 Performance: 302.131 ns/day 0.079 hours/ns 34.969 steps/s 2023-02-14 14:20:31,630 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 160.87 -9488.3 17631 -27120 -27120 0.34773 0.35842 -0.075928 15526 2023-02-14 14:20:33,690 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020211 Performance: 302.163 ns/day 0.079 hours/ns 34.973 steps/s 2023-02-14 14:20:34,287 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 161.43 -9574.7 17693 -27268 -27268 0.34768 0.35907 -0.076652 15553 2023-02-14 14:20:36,315 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020442 Performance: 302.207 ns/day 0.079 hours/ns 34.978 steps/s 2023-02-14 14:20:36,990 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 161.78 -9450.4 17731 -27181 -27181 0.35023 0.35941 -0.077509 15583 2023-02-14 14:20:39,021 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020348 Performance: 302.236 ns/day 0.079 hours/ns 34.981 steps/s 2023-02-14 14:20:39,692 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 159.54 -9774.9 17485 -27260 -27260 0.35029 0.36036 -0.0765 15600 2023-02-14 14:20:41,833 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020418 Performance: 302.245 ns/day 0.079 hours/ns 34.982 steps/s 2023-02-14 14:20:42,577 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 161.08 -9791.4 17655 -27446 -27446 0.35023 0.36015 -0.077833 15637 2023-02-14 14:20:44,598 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.020433 Performance: 302.263 ns/day 0.079 hours/ns 34.984 steps/s 2023-02-14 14:20:45,199 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 157.62 -10169 17275 -27444 -27444 0.34958 0.36215 -0.078671 15641 2023-02-14 14:20:47,321 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020290 Performance: 302.289 ns/day 0.079 hours/ns 34.987 steps/s 2023-02-14 14:20:48,059 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 162.14 -9522.1 17770 -27292 -27292 0.35009 0.36346 -0.077795 15671 2023-02-14 14:20:50,120 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020321 Performance: 302.300 ns/day 0.079 hours/ns 34.988 steps/s 2023-02-14 14:20:50,973 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 158.77 -9952.5 17401 -27354 -27354 0.35147 0.36509 -0.07829 15712 2023-02-14 14:20:53,015 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020319 Performance: 302.293 ns/day 0.079 hours/ns 34.988 steps/s 2023-02-14 14:20:53,777 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 161.17 -9576.7 17664 -27241 -27241 0.35227 0.36605 -0.0785 15731 2023-02-14 14:20:55,797 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020325 Performance: 302.307 ns/day 0.079 hours/ns 34.989 steps/s 2023-02-14 14:20:56,541 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 160.58 -9626.5 17599 -27226 -27226 0.35338 0.36784 -0.079947 15770 2023-02-14 14:20:58,609 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020475 Performance: 302.316 ns/day 0.079 hours/ns 34.990 steps/s 2023-02-14 14:20:59,291 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 161.63 -9399.7 17715 -27114 -27114 0.35328 0.36951 -0.079643 15786 2023-02-14 14:21:01,316 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020471 Performance: 302.344 ns/day 0.079 hours/ns 34.994 steps/s 2023-02-14 14:21:01,755 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 159.71 -9782.2 17505 -27287 -27287 0.35381 0.37032 -0.080709 15797 2023-02-14 14:21:04,059 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020577 Performance: 302.366 ns/day 0.079 hours/ns 34.996 steps/s 2023-02-14 14:21:04,788 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 161.71 -9465.9 17724 -27190 -27190 0.35463 0.37185 -0.081147 15808 2023-02-14 14:21:06,810 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.021935 Performance: 302.385 ns/day 0.079 hours/ns 34.998 steps/s 2023-02-14 14:21:07,459 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 160.52 -9511.6 17593 -27105 -27105 0.35281 0.37156 -0.081376 15854 2023-02-14 14:21:09,552 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.020389 Performance: 302.407 ns/day 0.079 hours/ns 35.001 steps/s 2023-02-14 14:21:10,215 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 161.2 -9489.9 17668 -27158 -27158 0.35253 0.37174 -0.081014 15882 2023-02-14 14:21:12,235 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020212 Performance: 302.439 ns/day 0.079 hours/ns 35.005 steps/s 2023-02-14 14:21:12,860 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56800 5680 160.75 -9562.4 17619 -27181 -27181 0.3536 0.37263 -0.080347 15918 2023-02-14 14:21:14,881 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020397 Performance: 302.479 ns/day 0.079 hours/ns 35.009 steps/s 2023-02-14 14:21:15,482 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 161.95 -9506.5 17750 -27257 -27257 0.35457 0.37305 -0.079419 15921 2023-02-14 14:21:17,608 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020328 Performance: 302.503 ns/day 0.079 hours/ns 35.012 steps/s 2023-02-14 14:21:18,264 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 160.56 -9512.2 17597 -27109 -27109 0.35362 0.3745 -0.0783 15942 2023-02-14 14:21:20,283 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.020270 Performance: 302.536 ns/day 0.079 hours/ns 35.016 steps/s 2023-02-14 14:21:20,692 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 158.28 -9849.7 17348 -27197 -27197 0.35412 0.37473 -0.077928 15972 2023-02-14 14:21:22,957 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020313 Performance: 302.570 ns/day 0.079 hours/ns 35.020 steps/s 2023-02-14 14:21:23,628 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 160.85 -9752.9 17629 -27382 -27382 0.35522 0.37472 -0.077204 16001 2023-02-14 14:21:25,668 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020347 Performance: 302.597 ns/day 0.079 hours/ns 35.023 steps/s 2023-02-14 14:21:26,287 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 159.11 -9854.5 17439 -27294 -27294 0.35427 0.37644 -0.077395 16030 2023-02-14 14:21:28,366 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020322 Performance: 302.626 ns/day 0.079 hours/ns 35.026 steps/s 2023-02-14 14:21:28,965 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 161.23 -9511.4 17671 -27182 -27182 0.35605 0.37697 -0.077185 16051 2023-02-14 14:21:31,096 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.020256 Performance: 302.649 ns/day 0.079 hours/ns 35.029 steps/s 2023-02-14 14:21:31,794 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 5750 158.62 -9682.9 17385 -27068 -27068 0.35754 0.37728 -0.076919 16057 2023-02-14 14:21:33,823 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.020307 Performance: 302.672 ns/day 0.079 hours/ns 35.032 steps/s 2023-02-14 14:21:34,539 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 160.51 -9433.6 17592 -27026 -27026 0.35783 0.37648 -0.076176 16065 2023-02-14 14:21:36,561 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020457 Performance: 302.694 ns/day 0.079 hours/ns 35.034 steps/s 2023-02-14 14:21:37,189 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 160.52 -9607.8 17593 -27201 -27201 0.35747 0.37635 -0.077833 16095 2023-02-14 14:21:39,270 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020573 Performance: 302.720 ns/day 0.079 hours/ns 35.037 steps/s 2023-02-14 14:21:39,872 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 159.25 -9751.1 17454 -27205 -27205 0.35711 0.37661 -0.078919 16103 2023-02-14 14:21:41,893 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020367 Performance: 302.763 ns/day 0.079 hours/ns 35.042 steps/s 2023-02-14 14:21:42,293 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 160.07 -9888.7 17544 -27432 -27432 0.35701 0.37789 -0.078633 16136 2023-02-14 14:21:44,603 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020703 Performance: 302.789 ns/day 0.079 hours/ns 35.045 steps/s 2023-02-14 14:21:45,267 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 159.54 -9571.3 17486 -27057 -27057 0.35804 0.37835 -0.07949 16185 2023-02-14 14:21:47,328 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.020438 Performance: 302.812 ns/day 0.079 hours/ns 35.048 steps/s 2023-02-14 14:21:47,896 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 159.63 -9746.2 17496 -27242 -27242 0.35951 0.37857 -0.079624 16185 2023-02-14 14:21:49,952 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020303 Performance: 302.854 ns/day 0.079 hours/ns 35.053 steps/s 2023-02-14 14:21:50,475 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 161.51 -9577.7 17701 -27279 -27279 0.36069 0.37894 -0.078404 16195 2023-02-14 14:21:52,638 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.020424 Performance: 302.885 ns/day 0.079 hours/ns 35.056 steps/s 2023-02-14 14:21:53,259 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 161.5 -9651.1 17701 -27352 -27352 0.36255 0.38095 -0.077509 16213 2023-02-14 14:21:55,278 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.020368 Performance: 302.923 ns/day 0.079 hours/ns 35.061 steps/s 2023-02-14 14:21:55,809 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 161.11 -9557.8 17658 -27215 -27215 0.3628 0.38132 -0.078938 16251 2023-02-14 14:21:57,954 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.022527 Performance: 302.955 ns/day 0.079 hours/ns 35.064 steps/s 2023-02-14 14:21:58,521 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 159.53 -9859.3 17485 -27344 -27344 0.36513 0.38144 -0.078328 16284 2023-02-14 14:22:00,595 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.020399 Performance: 302.993 ns/day 0.079 hours/ns 35.069 steps/s 2023-02-14 14:22:01,049 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 157.6 -9979.9 17273 -27253 -27253 0.3652 0.3824 -0.078652 16286 2023-02-14 14:22:03,399 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020573 Performance: 303.002 ns/day 0.079 hours/ns 35.070 steps/s 2023-02-14 14:22:03,867 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 165 -9084.8 18084 -27169 -27169 0.36566 0.38246 -0.080119 16339 2023-02-14 14:22:06,058 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020300 Performance: 303.037 ns/day 0.079 hours/ns 35.074 steps/s 2023-02-14 14:22:06,793 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 158.1 -9601.3 17328 -26929 -26929 0.36562 0.38465 -0.080271 16372 2023-02-14 14:22:08,895 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020363 Performance: 303.039 ns/day 0.079 hours/ns 35.074 steps/s 2023-02-14 14:22:09,396 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 162.2 -9395.8 17778 -27174 -27174 0.36587 0.38619 -0.080805 16414 2023-02-14 14:22:11,548 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020477 Performance: 303.075 ns/day 0.079 hours/ns 35.078 steps/s 2023-02-14 14:22:11,964 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 160.92 -9478 17637 -27115 -27115 0.36596 0.38695 -0.080538 16447 2023-02-14 14:22:14,365 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020481 Performance: 303.081 ns/day 0.079 hours/ns 35.079 steps/s 2023-02-14 14:22:15,005 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 158.55 -9847 17377 -27224 -27224 0.36503 0.38722 -0.080557 16519 2023-02-14 14:22:17,043 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.020295 Performance: 303.112 ns/day 0.079 hours/ns 35.082 steps/s 2023-02-14 14:22:17,645 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 158.22 -9949.6 17341 -27291 -27291 0.36474 0.38707 -0.078785 16519 2023-02-14 14:22:19,716 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020435 Performance: 303.144 ns/day 0.079 hours/ns 35.086 steps/s 2023-02-14 14:22:20,171 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59300 5930 159.38 -9794.6 17468 -27263 -27263 0.36642 0.38787 -0.078423 16549 2023-02-14 14:22:22,705 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020352 Performance: 303.119 ns/day 0.079 hours/ns 35.083 steps/s 2023-02-14 14:22:23,230 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 160.93 -9655.8 17638 -27294 -27294 0.36541 0.38824 -0.078176 16566 2023-02-14 14:22:25,360 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020360 Performance: 303.154 ns/day 0.079 hours/ns 35.087 steps/s 2023-02-14 14:22:25,874 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 160.5 -9598.9 17591 -27189 -27189 0.36661 0.38736 -0.078062 16611 2023-02-14 14:22:28,039 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020393 Performance: 303.185 ns/day 0.079 hours/ns 35.091 steps/s 2023-02-14 14:22:28,562 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 159.25 -9967.7 17454 -27422 -27422 0.36688 0.39048 -0.077795 16635 2023-02-14 14:22:30,689 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020453 Performance: 303.220 ns/day 0.079 hours/ns 35.095 steps/s 2023-02-14 14:22:35,550 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 159.38 -9695.7 17468 -27164 -27164 0.36825 0.39143 -0.078062 16683 2023-02-14 14:22:37,831 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020420 Performance: 302.458 ns/day 0.079 hours/ns 35.007 steps/s 2023-02-14 14:22:38,366 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 159.96 -9963.4 17532 -27495 -27495 0.36951 0.39187 -0.077509 16691 2023-02-14 14:22:40,580 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020368 Performance: 302.477 ns/day 0.079 hours/ns 35.009 steps/s 2023-02-14 14:22:41,132 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 160.89 -9676.2 17634 -27310 -27310 0.37099 0.39111 -0.077309 16732 2023-02-14 14:22:43,275 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.020467 Performance: 302.506 ns/day 0.079 hours/ns 35.012 steps/s 2023-02-14 14:22:43,858 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 159.93 -9653.7 17528 -27182 -27182 0.37221 0.39179 -0.078214 16753 2023-02-14 14:22:45,960 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020283 Performance: 302.536 ns/day 0.079 hours/ns 35.016 steps/s 2023-02-14 14:22:46,554 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 159.53 -9857.3 17485 -27342 -27342 0.37339 0.39276 -0.078443 16778 2023-02-14 14:22:48,651 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.020274 Performance: 302.565 ns/day 0.079 hours/ns 35.019 steps/s 2023-02-14 14:22:49,311 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 160.02 -9672.3 17538 -27211 -27211 0.3764 0.39286 -0.079395 16813 2023-02-14 14:22:51,330 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020302 Performance: 302.596 ns/day 0.079 hours/ns 35.023 steps/s 2023-02-14 14:22:51,997 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 159.55 -9731.8 17487 -27219 -27219 0.37701 0.39454 -0.079376 16853 2023-02-14 14:22:54,038 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.020622 Performance: 302.622 ns/day 0.079 hours/ns 35.026 steps/s 2023-02-14 14:22:54,549 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 159.98 -9640.9 17534 -27175 -27175 0.37756 0.39499 -0.079795 16900 2023-02-14 14:22:56,731 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020141 Performance: 302.650 ns/day 0.079 hours/ns 35.029 steps/s 2023-02-14 14:22:57,394 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 160.67 -9563.8 17610 -27174 -27174 0.37713 0.39515 -0.079219 16919 2023-02-14 14:22:59,438 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020278 Performance: 302.676 ns/day 0.079 hours/ns 35.032 steps/s 2023-02-14 14:23:00,127 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 161.7 -9587 17722 -27309 -27309 0.3793 0.39499 -0.079871 16964 2023-02-14 14:23:02,143 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020427 Performance: 302.702 ns/day 0.079 hours/ns 35.035 steps/s 2023-02-14 14:23:02,770 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 158.57 -9646.3 17379 -27026 -27026 0.38017 0.39593 -0.080728 16991 2023-02-14 14:23:04,805 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020296 Performance: 302.736 ns/day 0.079 hours/ns 35.039 steps/s 2023-02-14 14:23:05,313 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 159.69 -9795.8 17502 -27298 -27298 0.37939 0.39652 -0.08189 17005 2023-02-14 14:23:07,530 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020368 Performance: 302.758 ns/day 0.079 hours/ns 35.041 steps/s 2023-02-14 14:23:08,035 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 161.16 -9406.9 17664 -27071 -27071 0.38002 0.39635 -0.081033 17049 2023-02-14 14:23:10,242 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.020347 Performance: 302.783 ns/day 0.079 hours/ns 35.044 steps/s 2023-02-14 14:23:10,795 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 159.89 -9652 17525 -27177 -27177 0.38086 0.39755 -0.081576 17101 2023-02-14 14:23:12,945 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.020372 Performance: 302.809 ns/day 0.079 hours/ns 35.047 steps/s 2023-02-14 14:23:13,650 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 159.54 -9888.5 17486 -27375 -27375 0.38242 0.39705 -0.081624 17088 2023-02-14 14:23:15,892 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.020431 Performance: 302.793 ns/day 0.079 hours/ns 35.045 steps/s 2023-02-14 14:23:16,569 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 159.06 -9750.6 17433 -27184 -27184 0.38233 0.39656 -0.081362 17150 2023-02-14 14:23:18,733 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020302 Performance: 302.795 ns/day 0.079 hours/ns 35.046 steps/s 2023-02-14 14:23:19,437 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 161.79 -9549.1 17732 -27281 -27281 0.38284 0.39766 -0.080957 17176 2023-02-14 14:23:21,488 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020393 Performance: 302.812 ns/day 0.079 hours/ns 35.048 steps/s 2023-02-14 14:23:22,025 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 159.11 -9715 17439 -27154 -27154 0.38356 0.39818 -0.081359 17205 2023-02-14 14:23:24,210 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.020379 Performance: 302.835 ns/day 0.079 hours/ns 35.050 steps/s 2023-02-14 14:23:24,821 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 157.75 -9978.9 17290 -27268 -27268 0.38429 0.39788 -0.081338 17244 2023-02-14 14:23:26,848 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.022172 Performance: 302.872 ns/day 0.079 hours/ns 35.055 steps/s 2023-02-14 14:23:27,552 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 159.99 -9653.5 17535 -27189 -27189 0.38661 0.39837 -0.079624 17228 2023-02-14 14:23:29,573 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020436 Performance: 302.894 ns/day 0.079 hours/ns 35.057 steps/s 2023-02-14 14:23:30,307 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 159.8 -9613.3 17514 -27127 -27127 0.38768 0.39985 -0.079395 17277 2023-02-14 14:23:32,345 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020484 Performance: 302.908 ns/day 0.079 hours/ns 35.059 steps/s 2023-02-14 14:23:32,975 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 158.4 -9971.7 17361 -27333 -27333 0.3905 0.40071 -0.078385 17277 2023-02-14 14:23:34,996 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.020438 Performance: 302.942 ns/day 0.079 hours/ns 35.063 steps/s 2023-02-14 14:23:35,618 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 160.09 -9886.1 17546 -27432 -27432 0.39 0.39983 -0.079776 17310 2023-02-14 14:23:37,683 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020479 Performance: 302.970 ns/day 0.079 hours/ns 35.066 steps/s 2023-02-14 14:23:38,320 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 162.26 -9494.9 17784 -27279 -27279 0.38996 0.4001 -0.081643 17343 2023-02-14 14:23:40,355 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.020328 Performance: 303.001 ns/day 0.079 hours/ns 35.070 steps/s 2023-02-14 14:23:40,900 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 160.66 -9583.1 17608 -27191 -27191 0.38924 0.40092 -0.082171 17385 2023-02-14 14:23:43,023 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020354 Performance: 303.032 ns/day 0.079 hours/ns 35.073 steps/s 2023-02-14 14:23:43,668 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 158.74 -10055 17399 -27454 -27454 0.39065 0.40048 -0.082795 17392 2023-02-14 14:23:45,723 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020463 Performance: 303.058 ns/day 0.079 hours/ns 35.076 steps/s 2023-02-14 14:23:46,224 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 159.38 -9746.7 17468 -27215 -27215 0.3905 0.4028 -0.081186 17401 2023-02-14 14:23:48,406 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.020382 Performance: 303.087 ns/day 0.079 hours/ns 35.080 steps/s 2023-02-14 14:23:49,072 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 161.61 -9404.8 17713 -27118 -27118 0.39132 0.40363 -0.080805 17453 2023-02-14 14:23:51,111 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.020319 Performance: 303.112 ns/day 0.079 hours/ns 35.082 steps/s 2023-02-14 14:23:51,725 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 159.45 -9839.7 17476 -27316 -27316 0.39275 0.4039 -0.081776 17465 2023-02-14 14:23:53,765 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.020400 Performance: 303.145 ns/day 0.079 hours/ns 35.086 steps/s 2023-02-14 14:23:54,273 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 159.37 -9776.3 17467 -27243 -27243 0.39332 0.40507 -0.081452 17524 2023-02-14 14:23:56,518 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.020266 Performance: 303.161 ns/day 0.079 hours/ns 35.088 steps/s 2023-02-14 14:23:56,985 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 159.2 -9700.3 17449 -27149 -27149 0.39358 0.40551 -0.082576 17554 2023-02-14 14:23:59,200 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020442 Performance: 303.190 ns/day 0.079 hours/ns 35.091 steps/s 2023-02-14 14:23:59,849 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 162.24 -9648.8 17781 -27430 -27430 0.39473 0.40444 -0.0829 17582 2023-02-14 14:24:01,883 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020322 Performance: 303.218 ns/day 0.079 hours/ns 35.095 steps/s 2023-02-14 14:24:02,554 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 159.74 -9585.5 17508 -27093 -27093 0.39416 0.40566 -0.082767 17639 2023-02-14 14:24:04,683 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020304 Performance: 303.227 ns/day 0.079 hours/ns 35.096 steps/s 2023-02-14 14:24:05,336 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 158.35 -9848.7 17355 -27204 -27204 0.39682 0.40557 -0.084614 17624 2023-02-14 14:24:07,399 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020676 Performance: 303.249 ns/day 0.079 hours/ns 35.098 steps/s 2023-02-14 14:24:07,827 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 161.22 -9784.5 17670 -27455 -27455 0.39732 0.40623 -0.083929 17654 2023-02-14 14:24:10,196 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.020301 Performance: 303.258 ns/day 0.079 hours/ns 35.099 steps/s 2023-02-14 14:24:10,859 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 161.1 -9629.6 17656 -27286 -27286 0.39983 0.40606 -0.084157 17726 2023-02-14 14:24:12,903 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.020456 Performance: 303.282 ns/day 0.079 hours/ns 35.102 steps/s 2023-02-14 14:24:13,609 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 157.07 -10077 17215 -27292 -27292 0.39934 0.40558 -0.084443 17751 2023-02-14 14:24:15,631 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.020306 Performance: 303.302 ns/day 0.079 hours/ns 35.104 steps/s 2023-02-14 14:24:16,337 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 161.09 -9688.5 17655 -27344 -27344 0.3997 0.40658 -0.084243 17776 2023-02-14 14:24:18,429 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020525 Performance: 303.310 ns/day 0.079 hours/ns 35.105 steps/s 2023-02-14 14:24:19,064 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 157.35 -10069 17245 -27314 -27314 0.3996 0.407 -0.084195 17812 2023-02-14 14:24:21,216 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020370 Performance: 303.321 ns/day 0.079 hours/ns 35.107 steps/s 2023-02-14 14:24:21,723 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 159.12 -9831 17440 -27271 -27271 0.39861 0.40787 -0.083262 17827 2023-02-14 14:24:23,891 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.020265 Performance: 303.350 ns/day 0.079 hours/ns 35.110 steps/s 2023-02-14 14:24:24,513 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 158.55 -10020 17377 -27397 -27397 0.39877 0.4085 -0.084043 17846 2023-02-14 14:24:26,539 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020361 Performance: 303.383 ns/day 0.079 hours/ns 35.114 steps/s 2023-02-14 14:24:27,012 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63800 6380 158.97 -9774.4 17424 -27198 -27198 0.40088 0.40984 -0.084195 17889 2023-02-14 14:24:29,199 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.020382 Performance: 303.414 ns/day 0.079 hours/ns 35.117 steps/s 2023-02-14 14:24:29,828 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 160.82 -9476.6 17626 -27102 -27102 0.40109 0.40958 -0.084005 17914 2023-02-14 14:24:31,901 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020277 Performance: 303.439 ns/day 0.079 hours/ns 35.120 steps/s 2023-02-14 14:24:32,447 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 161.93 -9567.9 17747 -27315 -27315 0.40084 0.41066 -0.08349 17926 2023-02-14 14:24:34,970 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020216 Performance: 303.402 ns/day 0.079 hours/ns 35.116 steps/s 2023-02-14 14:24:36,028 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 157.41 -10176 17252 -27428 -27428 0.40225 0.41301 -0.08349 17965 2023-02-14 14:24:38,085 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020337 Performance: 303.358 ns/day 0.079 hours/ns 35.111 steps/s 2023-02-14 14:24:38,610 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 159.15 -9720.7 17443 -27164 -27164 0.40216 0.41313 -0.084233 18011 2023-02-14 14:24:40,786 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020453 Performance: 303.382 ns/day 0.079 hours/ns 35.114 steps/s 2023-02-14 14:24:41,430 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 160.98 -9572.7 17643 -27216 -27216 0.40198 0.41286 -0.084586 18017 2023-02-14 14:24:43,454 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.020334 Performance: 303.412 ns/day 0.079 hours/ns 35.117 steps/s 2023-02-14 14:24:44,104 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 161.18 -9568.4 17665 -27234 -27234 0.40379 0.41368 -0.085833 18039 2023-02-14 14:24:46,148 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020376 Performance: 303.437 ns/day 0.079 hours/ns 35.120 steps/s 2023-02-14 14:24:46,873 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 159.54 -9900.2 17486 -27386 -27386 0.40366 0.4155 -0.084214 18069 2023-02-14 14:24:48,905 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.020426 Performance: 303.452 ns/day 0.079 hours/ns 35.122 steps/s 2023-02-14 14:24:49,693 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 161.04 -9600.9 17650 -27251 -27251 0.40456 0.41587 -0.084652 18119 2023-02-14 14:24:51,768 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020193 Performance: 303.449 ns/day 0.079 hours/ns 35.121 steps/s 2023-02-14 14:24:53,078 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 160.1 -9581.4 17548 -27129 -27129 0.40475 0.41751 -0.085786 18134 2023-02-14 14:24:55,103 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020343 Performance: 303.369 ns/day 0.079 hours/ns 35.112 steps/s 2023-02-14 14:24:57,153 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 158.68 -9858.8 17392 -27251 -27251 0.40513 0.4185 -0.086672 18159 2023-02-14 14:24:59,378 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020281 Performance: 303.135 ns/day 0.079 hours/ns 35.085 steps/s 2023-02-14 14:24:59,952 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 161.42 -9642.5 17692 -27334 -27334 0.40665 0.41858 -0.086329 18213 2023-02-14 14:25:02,065 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020311 Performance: 303.162 ns/day 0.079 hours/ns 35.088 steps/s 2023-02-14 14:25:02,679 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 158.76 -9991 17400 -27391 -27391 0.40604 0.41859 -0.086291 18198 2023-02-14 14:25:04,783 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.020188 Performance: 303.183 ns/day 0.079 hours/ns 35.091 steps/s 2023-02-14 14:25:05,514 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 159.12 -9770.1 17439 -27209 -27209 0.4069 0.41953 -0.086291 18244 2023-02-14 14:25:07,570 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020444 Performance: 303.194 ns/day 0.079 hours/ns 35.092 steps/s 2023-02-14 14:25:08,163 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 161.87 -9623.8 17741 -27365 -27365 0.40898 0.41968 -0.085872 18267 2023-02-14 14:25:10,255 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.020645 Performance: 303.220 ns/day 0.079 hours/ns 35.095 steps/s 2023-02-14 14:25:10,836 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 161.18 -9561.3 17665 -27227 -27227 0.41109 0.41911 -0.086176 18331 2023-02-14 14:25:13,253 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.020205 Performance: 303.196 ns/day 0.079 hours/ns 35.092 steps/s 2023-02-14 14:25:13,649 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 161.78 -9435.5 17731 -27167 -27167 0.41343 0.42029 -0.087167 18339 2023-02-14 14:25:15,906 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.020227 Performance: 303.228 ns/day 0.079 hours/ns 35.096 steps/s 2023-02-14 14:25:16,499 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 159.43 -9834.5 17473 -27308 -27308 0.41419 0.42096 -0.088186 18371 2023-02-14 14:25:18,589 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020332 Performance: 303.255 ns/day 0.079 hours/ns 35.099 steps/s 2023-02-14 14:25:19,238 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 157.51 -9997.9 17263 -27261 -27261 0.41561 0.42242 -0.088538 18389 2023-02-14 14:25:21,282 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020407 Performance: 303.280 ns/day 0.079 hours/ns 35.102 steps/s 2023-02-14 14:25:21,925 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 160.7 -9537.3 17613 -27151 -27151 0.41679 0.4222 -0.088995 18424 2023-02-14 14:25:23,970 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020252 Performance: 303.307 ns/day 0.079 hours/ns 35.105 steps/s 2023-02-14 14:25:24,560 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 164.47 -9178.2 18026 -27204 -27204 0.41765 0.42358 -0.088043 18438 2023-02-14 14:25:26,638 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020427 Performance: 303.336 ns/day 0.079 hours/ns 35.108 steps/s 2023-02-14 14:25:27,033 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 163.14 -9286.6 17881 -27167 -27167 0.41802 0.42409 -0.087433 18445 2023-02-14 14:25:29,322 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020482 Performance: 303.362 ns/day 0.079 hours/ns 35.111 steps/s 2023-02-14 14:25:29,865 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 161.13 -9549.6 17660 -27210 -27210 0.41814 0.4243 -0.0877 18505 2023-02-14 14:25:32,058 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020421 Performance: 303.380 ns/day 0.079 hours/ns 35.113 steps/s 2023-02-14 14:25:32,507 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 160.23 -9663.6 17561 -27224 -27224 0.41983 0.42534 -0.087967 18525 2023-02-14 14:25:34,814 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.020333 Performance: 303.395 ns/day 0.079 hours/ns 35.115 steps/s 2023-02-14 14:25:35,291 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 159.19 -9846 17448 -27294 -27294 0.41964 0.42626 -0.088348 18560 2023-02-14 14:25:37,499 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020503 Performance: 303.421 ns/day 0.079 hours/ns 35.118 steps/s 2023-02-14 14:25:38,046 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 159.57 -9824.2 17489 -27313 -27313 0.42021 0.42742 -0.088462 18584 2023-02-14 14:25:40,207 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.020483 Performance: 303.444 ns/day 0.079 hours/ns 35.121 steps/s 2023-02-14 14:25:40,877 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 159.53 -9753.1 17485 -27238 -27238 0.41934 0.42821 -0.08911 18625 2023-02-14 14:25:42,900 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020268 Performance: 303.468 ns/day 0.079 hours/ns 35.124 steps/s 2023-02-14 14:25:43,579 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 160.21 -9805.6 17559 -27365 -27365 0.41957 0.42864 -0.088586 18634 2023-02-14 14:25:45,619 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020290 Performance: 303.489 ns/day 0.079 hours/ns 35.126 steps/s 2023-02-14 14:25:46,301 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 161.28 -9702.8 17677 -27380 -27380 0.42033 0.4293 -0.087986 18648 2023-02-14 14:25:48,337 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.020348 Performance: 303.509 ns/day 0.079 hours/ns 35.128 steps/s 2023-02-14 14:25:49,036 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 160.43 -9833.9 17584 -27418 -27418 0.42229 0.42913 -0.088405 18688 2023-02-14 14:25:51,057 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020260 Performance: 303.530 ns/day 0.079 hours/ns 35.131 steps/s 2023-02-14 14:25:51,613 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 160.1 -9701.7 17547 -27249 -27249 0.42285 0.42959 -0.089624 18692 2023-02-14 14:25:53,687 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.020504 Performance: 303.564 ns/day 0.079 hours/ns 35.135 steps/s 2023-02-14 14:25:54,402 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 162.46 -9401.2 17805 -27207 -27207 0.42509 0.43157 -0.090462 18741 2023-02-14 14:25:56,422 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020419 Performance: 303.582 ns/day 0.079 hours/ns 35.137 steps/s 2023-02-14 14:25:57,134 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 160.91 -9529.4 17636 -27165 -27165 0.42635 0.43357 -0.089667 18743 2023-02-14 14:25:59,156 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020207 Performance: 303.600 ns/day 0.079 hours/ns 35.139 steps/s 2023-02-14 14:25:59,845 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67100 6710 157.57 -9877.6 17270 -27148 -27148 0.42566 0.4353 -0.090138 18797 2023-02-14 14:26:01,909 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.020313 Performance: 303.614 ns/day 0.079 hours/ns 35.141 steps/s 2023-02-14 14:26:02,257 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 159.42 -9726.6 17473 -27199 -27199 0.4261 0.43465 -0.090672 18811 2023-02-14 14:26:04,596 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.020358 Performance: 303.640 ns/day 0.079 hours/ns 35.143 steps/s 2023-02-14 14:26:05,071 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 160.26 -9692.9 17564 -27257 -27257 0.42671 0.43381 -0.092339 18863 2023-02-14 14:26:07,295 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.020341 Performance: 303.663 ns/day 0.079 hours/ns 35.146 steps/s 2023-02-14 14:26:07,832 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 159.61 -9832.1 17493 -27325 -27325 0.42682 0.43488 -0.091396 18874 2023-02-14 14:26:10,023 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.020440 Performance: 303.681 ns/day 0.079 hours/ns 35.148 steps/s 2023-02-14 14:26:10,385 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 159.06 -9907 17433 -27340 -27340 0.42759 0.43599 -0.091148 18918 2023-02-14 14:26:13,220 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020512 Performance: 303.626 ns/day 0.079 hours/ns 35.142 steps/s 2023-02-14 14:26:13,708 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 161.59 -9641.6 17710 -27352 -27352 0.42852 0.43677 -0.091396 18942 2023-02-14 14:26:15,733 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020459 Performance: 303.678 ns/day 0.079 hours/ns 35.148 steps/s 2023-02-14 14:26:16,421 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 161.44 -9464.7 17694 -27158 -27158 0.42938 0.4368 -0.092491 18999 2023-02-14 14:26:18,483 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020381 Performance: 303.693 ns/day 0.079 hours/ns 35.150 steps/s 2023-02-14 14:26:19,174 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 159.9 -9721.2 17525 -27246 -27246 0.43077 0.43831 -0.092234 18999 2023-02-14 14:26:21,196 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020360 Performance: 303.714 ns/day 0.079 hours/ns 35.152 steps/s 2023-02-14 14:26:21,788 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 159.32 -9747.9 17461 -27209 -27209 0.43095 0.44041 -0.092729 19034 2023-02-14 14:26:23,854 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.020308 Performance: 303.743 ns/day 0.079 hours/ns 35.155 steps/s 2023-02-14 14:26:24,471 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 160.81 -9640 17625 -27265 -27265 0.43214 0.44084 -0.095015 19064 2023-02-14 14:26:26,574 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020356 Performance: 303.763 ns/day 0.079 hours/ns 35.158 steps/s 2023-02-14 14:26:27,020 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 160.65 -9691.8 17608 -27299 -27299 0.43275 0.44086 -0.095815 19094 2023-02-14 14:26:29,273 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.020411 Performance: 303.786 ns/day 0.079 hours/ns 35.160 steps/s 2023-02-14 14:26:29,961 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 159.79 -9720.8 17513 -27234 -27234 0.43461 0.44241 -0.094482 19130 2023-02-14 14:26:31,987 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.020438 Performance: 303.806 ns/day 0.079 hours/ns 35.163 steps/s 2023-02-14 14:26:32,719 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 159.14 -9818.1 17442 -27261 -27261 0.43534 0.44279 -0.094615 19174 2023-02-14 14:26:34,737 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.020212 Performance: 303.821 ns/day 0.079 hours/ns 35.164 steps/s 2023-02-14 14:26:35,567 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 160.09 -9749.1 17546 -27296 -27296 0.43702 0.44121 -0.093767 19194 2023-02-14 14:26:37,685 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.020456 Performance: 303.804 ns/day 0.079 hours/ns 35.163 steps/s 2023-02-14 14:26:38,393 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 154.9 -10161 16978 -27139 -27139 0.43743 0.44151 -0.092958 19262 2023-02-14 14:26:40,411 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020318 Performance: 303.823 ns/day 0.079 hours/ns 35.165 steps/s 2023-02-14 14:26:41,131 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 160.29 -9677.1 17568 -27245 -27245 0.43694 0.4422 -0.094272 19291 2023-02-14 14:26:43,157 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020252 Performance: 303.838 ns/day 0.079 hours/ns 35.166 steps/s 2023-02-14 14:26:43,695 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 160.56 -9555 17598 -27153 -27153 0.43743 0.44249 -0.094977 19307 2023-02-14 14:26:45,852 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.020374 Performance: 303.861 ns/day 0.079 hours/ns 35.169 steps/s 2023-02-14 14:26:46,589 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 159.53 -9701.5 17485 -27187 -27187 0.43892 0.44376 -0.093986 19331 2023-02-14 14:26:48,677 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.020414 Performance: 303.864 ns/day 0.079 hours/ns 35.169 steps/s 2023-02-14 14:26:49,257 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 160.1 -9684.7 17547 -27232 -27232 0.43966 0.44526 -0.094577 19382 2023-02-14 14:26:51,359 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020387 Performance: 303.889 ns/day 0.079 hours/ns 35.172 steps/s 2023-02-14 14:26:52,379 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 161.78 -9480.9 17731 -27212 -27212 0.44106 0.44674 -0.095777 19419 2023-02-14 14:26:54,484 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020288 Performance: 303.845 ns/day 0.079 hours/ns 35.167 steps/s 2023-02-14 14:26:55,220 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 6910 157.29 -9970.2 17240 -27210 -27210 0.44166 0.44738 -0.097567 19432 2023-02-14 14:26:57,255 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.020408 Performance: 303.856 ns/day 0.079 hours/ns 35.169 steps/s 2023-02-14 14:26:57,967 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 161.28 -9676.8 17676 -27353 -27353 0.44241 0.44787 -0.097225 19440 2023-02-14 14:26:59,985 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020263 Performance: 303.874 ns/day 0.079 hours/ns 35.171 steps/s 2023-02-14 14:27:00,661 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 158.28 -9927.7 17348 -27276 -27276 0.44284 0.45022 -0.097339 19468 2023-02-14 14:27:02,679 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.020299 Performance: 303.897 ns/day 0.079 hours/ns 35.173 steps/s 2023-02-14 14:27:03,090 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 158.5 -9821.9 17372 -27194 -27194 0.44318 0.44982 -0.097072 19490 2023-02-14 14:27:05,378 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020272 Performance: 303.919 ns/day 0.079 hours/ns 35.176 steps/s 2023-02-14 14:27:06,005 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 160.49 -9746.6 17589 -27336 -27336 0.44328 0.45058 -0.09572 19504 2023-02-14 14:27:08,045 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.020271 Performance: 303.946 ns/day 0.079 hours/ns 35.179 steps/s 2023-02-14 14:27:08,720 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 158.13 -9668.1 17331 -26999 -26999 0.44284 0.45088 -0.093681 19538 2023-02-14 14:27:10,755 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.020376 Performance: 303.966 ns/day 0.079 hours/ns 35.181 steps/s 2023-02-14 14:27:11,289 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 158.39 -9982 17360 -27342 -27342 0.44376 0.45213 -0.093567 19563 2023-02-14 14:27:13,483 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020221 Performance: 303.984 ns/day 0.079 hours/ns 35.183 steps/s 2023-02-14 14:27:14,223 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 160.92 -9753.7 17636 -27390 -27390 0.44432 0.45203 -0.093872 19610 2023-02-14 14:27:16,259 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.020504 Performance: 303.994 ns/day 0.079 hours/ns 35.185 steps/s 2023-02-14 14:27:17,782 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 159.96 -9806.9 17532 -27339 -27339 0.44496 0.4537 -0.092881 19635 2023-02-14 14:27:19,916 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020427 Performance: 303.870 ns/day 0.079 hours/ns 35.170 steps/s 2023-02-14 14:27:21,275 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 160.18 -9762.8 17556 -27319 -27319 0.44557 0.4557 -0.091072 19648 2023-02-14 14:27:23,451 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020223 Performance: 303.764 ns/day 0.079 hours/ns 35.158 steps/s 2023-02-14 14:27:24,501 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 160.9 -9676.1 17635 -27311 -27311 0.44768 0.45669 -0.09111 19660 2023-02-14 14:27:26,730 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020278 Performance: 303.698 ns/day 0.079 hours/ns 35.150 steps/s 2023-02-14 14:27:27,323 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 158.82 -9999.1 17406 -27406 -27406 0.44871 0.45739 -0.090824 19707 2023-02-14 14:27:29,390 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.020536 Performance: 303.726 ns/day 0.079 hours/ns 35.153 steps/s 2023-02-14 14:27:30,591 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 161.24 -9713.8 17672 -27386 -27386 0.45069 0.45751 -0.090557 19735 2023-02-14 14:27:32,609 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020629 Performance: 303.669 ns/day 0.079 hours/ns 35.147 steps/s 2023-02-14 14:27:34,205 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 160.34 -9654.2 17573 -27227 -27227 0.45138 0.45734 -0.090348 19776 2023-02-14 14:27:36,499 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020309 Performance: 303.511 ns/day 0.079 hours/ns 35.129 steps/s 2023-02-14 14:27:37,583 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 159.47 -9700.1 17478 -27178 -27178 0.4518 0.45842 -0.089443 19802 2023-02-14 14:27:39,617 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020400 Performance: 303.470 ns/day 0.079 hours/ns 35.124 steps/s 2023-02-14 14:27:41,246 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 158.2 -9919.3 17339 -27258 -27258 0.45165 0.45926 -0.090519 19840 2023-02-14 14:27:43,284 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020363 Performance: 303.347 ns/day 0.079 hours/ns 35.110 steps/s 2023-02-14 14:27:44,377 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 159.18 -9927.4 17447 -27374 -27374 0.45043 0.45936 -0.091567 19835 2023-02-14 14:27:46,412 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.020481 Performance: 303.305 ns/day 0.079 hours/ns 35.105 steps/s 2023-02-14 14:27:51,206 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 161.11 -9482.9 17658 -27141 -27141 0.45227 0.46166 -0.093148 19881 2023-02-14 14:27:53,680 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020305 Performance: 302.642 ns/day 0.079 hours/ns 35.028 steps/s 2023-02-14 14:27:54,656 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 157.98 -9839.4 17314 -27154 -27154 0.45292 0.46071 -0.094062 19933 2023-02-14 14:27:56,770 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.022023 Performance: 302.607 ns/day 0.079 hours/ns 35.024 steps/s 2023-02-14 14:27:57,649 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 161.86 -9510.1 17740 -27250 -27250 0.45427 0.46052 -0.093796 19962 2023-02-14 14:27:59,896 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.020423 Performance: 302.567 ns/day 0.079 hours/ns 35.019 steps/s 2023-02-14 14:28:00,493 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 159.7 -9676.2 17504 -27180 -27180 0.45519 0.46104 -0.093367 19975 2023-02-14 14:28:02,626 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020251 Performance: 302.586 ns/day 0.079 hours/ns 35.021 steps/s 2023-02-14 14:28:03,554 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 159.39 -9719.8 17469 -27189 -27189 0.45599 0.46155 -0.093529 20002 2023-02-14 14:28:05,908 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020337 Performance: 302.522 ns/day 0.079 hours/ns 35.014 steps/s 2023-02-14 14:28:06,896 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71300 7130 160.21 -9803.9 17560 -27363 -27363 0.45584 0.46227 -0.093148 20036 2023-02-14 14:28:09,061 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020315 Performance: 302.478 ns/day 0.079 hours/ns 35.009 steps/s 2023-02-14 14:28:09,716 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 160.14 -9541.6 17552 -27094 -27094 0.45704 0.46285 -0.093262 20086 2023-02-14 14:28:12,132 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020413 Performance: 302.447 ns/day 0.079 hours/ns 35.005 steps/s 2023-02-14 14:28:13,108 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 159.75 -9806 17509 -27315 -27315 0.4578 0.46403 -0.092558 20101 2023-02-14 14:28:15,140 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020290 Performance: 302.424 ns/day 0.079 hours/ns 35.003 steps/s 2023-02-14 14:28:16,079 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 161.34 -9493 17683 -27176 -27176 0.45757 0.46464 -0.092653 20119 2023-02-14 14:28:18,118 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020433 Performance: 302.406 ns/day 0.079 hours/ns 35.001 steps/s 2023-02-14 14:28:18,890 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 159.69 -9576.3 17502 -27079 -27079 0.45635 0.46441 -0.091129 20137 2023-02-14 14:28:21,142 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020387 Performance: 302.382 ns/day 0.079 hours/ns 34.998 steps/s 2023-02-14 14:28:21,809 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 160.03 -9666.2 17540 -27206 -27206 0.45789 0.46485 -0.090367 20165 2023-02-14 14:28:23,852 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020565 Performance: 302.403 ns/day 0.079 hours/ns 35.000 steps/s 2023-02-14 14:28:24,872 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 160.95 -9507.5 17641 -27148 -27148 0.45888 0.46591 -0.092215 20200 2023-02-14 14:28:27,003 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.021272 Performance: 302.360 ns/day 0.079 hours/ns 34.995 steps/s 2023-02-14 14:28:27,843 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 161.79 -9231.5 17733 -26964 -26964 0.45995 0.46498 -0.091434 20227 2023-02-14 14:28:29,944 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.020356 Performance: 302.348 ns/day 0.079 hours/ns 34.994 steps/s 2023-02-14 14:28:30,567 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 161.41 -9637.9 17691 -27328 -27328 0.46037 0.46555 -0.091748 20250 2023-02-14 14:28:32,667 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.020466 Performance: 302.368 ns/day 0.079 hours/ns 34.996 steps/s 2023-02-14 14:28:33,344 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 160.97 -9651.7 17642 -27294 -27294 0.46165 0.46614 -0.091967 20293 2023-02-14 14:28:35,369 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020503 Performance: 302.390 ns/day 0.079 hours/ns 34.999 steps/s 2023-02-14 14:28:35,978 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 160.6 -9539.3 17602 -27142 -27142 0.46083 0.46776 -0.092862 20332 2023-02-14 14:28:38,126 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020446 Performance: 302.405 ns/day 0.079 hours/ns 35.001 steps/s 2023-02-14 14:28:38,860 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 159.23 -9797.9 17452 -27250 -27250 0.46155 0.46905 -0.093567 20356 2023-02-14 14:28:40,878 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020438 Performance: 302.420 ns/day 0.079 hours/ns 35.002 steps/s 2023-02-14 14:28:41,435 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 160.63 -9659.1 17606 -27265 -27265 0.46113 0.46921 -0.094024 20375 2023-02-14 14:28:43,572 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.020291 Performance: 302.444 ns/day 0.079 hours/ns 35.005 steps/s 2023-02-14 14:28:44,162 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 160.87 -9856.7 17632 -27489 -27489 0.46217 0.47063 -0.091815 20407 2023-02-14 14:28:46,287 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020373 Performance: 302.465 ns/day 0.079 hours/ns 35.007 steps/s 2023-02-14 14:28:46,987 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 161.24 -9503.4 17673 -27176 -27176 0.46349 0.47229 -0.092005 20451 2023-02-14 14:28:49,006 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020152 Performance: 302.485 ns/day 0.079 hours/ns 35.010 steps/s 2023-02-14 14:28:49,682 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 163.73 -9281.2 17945 -27226 -27226 0.46464 0.4734 -0.092024 20464 2023-02-14 14:28:51,742 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020304 Performance: 302.502 ns/day 0.079 hours/ns 35.012 steps/s 2023-02-14 14:28:52,256 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 159.12 -9804 17440 -27244 -27244 0.46433 0.47374 -0.093043 20496 2023-02-14 14:28:54,427 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020321 Performance: 302.527 ns/day 0.079 hours/ns 35.015 steps/s 2023-02-14 14:28:55,189 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 158.94 -9938.9 17420 -27359 -27359 0.4649 0.47437 -0.09332 20518 2023-02-14 14:28:57,234 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.020286 Performance: 302.534 ns/day 0.079 hours/ns 35.016 steps/s 2023-02-14 14:28:57,736 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 159.16 -9876 17445 -27321 -27321 0.46585 0.47401 -0.094024 20547 2023-02-14 14:28:59,903 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020208 Performance: 302.561 ns/day 0.079 hours/ns 35.019 steps/s 2023-02-14 14:29:00,530 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 158.13 -9933.1 17331 -27264 -27264 0.46753 0.47446 -0.094977 20576 2023-02-14 14:29:02,587 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020436 Performance: 302.586 ns/day 0.079 hours/ns 35.022 steps/s 2023-02-14 14:29:03,123 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 160.3 -9727.7 17569 -27296 -27296 0.46877 0.47633 -0.094101 20569 2023-02-14 14:29:05,234 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.020540 Performance: 302.616 ns/day 0.079 hours/ns 35.025 steps/s 2023-02-14 14:29:05,730 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 160.77 -9640.4 17621 -27262 -27262 0.46843 0.47711 -0.093205 20612 2023-02-14 14:29:07,931 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020366 Performance: 302.639 ns/day 0.079 hours/ns 35.028 steps/s 2023-02-14 14:29:08,571 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 160.64 -9664.2 17606 -27270 -27270 0.47005 0.47843 -0.093377 20654 2023-02-14 14:29:10,635 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020330 Performance: 302.661 ns/day 0.079 hours/ns 35.030 steps/s 2023-02-14 14:29:11,301 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 161.08 -9457.3 17654 -27112 -27112 0.47023 0.47987 -0.094329 20671 2023-02-14 14:29:13,357 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.020344 Performance: 302.680 ns/day 0.079 hours/ns 35.032 steps/s 2023-02-14 14:29:13,938 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 159.48 -9825.2 17480 -27305 -27305 0.4713 0.47915 -0.095586 20701 2023-02-14 14:29:16,049 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.020404 Performance: 302.703 ns/day 0.079 hours/ns 35.035 steps/s 2023-02-14 14:29:16,975 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 159.43 -9716.9 17474 -27191 -27191 0.47268 0.47816 -0.095548 20704 2023-02-14 14:29:18,997 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.020332 Performance: 302.690 ns/day 0.079 hours/ns 35.034 steps/s 2023-02-14 14:29:19,422 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 159.14 -9875.6 17442 -27318 -27318 0.4742 0.479 -0.096177 20744 2023-02-14 14:29:21,703 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.020407 Performance: 302.711 ns/day 0.079 hours/ns 35.036 steps/s 2023-02-14 14:29:22,345 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 161.75 -9739 17728 -27467 -27467 0.47561 0.47961 -0.096786 20765 2023-02-14 14:29:24,367 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020478 Performance: 302.738 ns/day 0.079 hours/ns 35.039 steps/s 2023-02-14 14:29:25,038 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 161.53 -9493 17704 -27197 -27197 0.47521 0.48083 -0.095682 20809 2023-02-14 14:29:27,088 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020305 Performance: 302.757 ns/day 0.079 hours/ns 35.041 steps/s 2023-02-14 14:29:27,816 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 160.11 -9770.2 17548 -27318 -27318 0.47654 0.48187 -0.096272 20813 2023-02-14 14:29:29,853 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.020547 Performance: 302.770 ns/day 0.079 hours/ns 35.043 steps/s 2023-02-14 14:29:30,617 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 160.69 -9812.9 17612 -27425 -27425 0.47802 0.48155 -0.09682 20837 2023-02-14 14:29:32,636 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.020291 Performance: 302.780 ns/day 0.079 hours/ns 35.044 steps/s 2023-02-14 14:29:33,162 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 160.83 -9657.4 17627 -27285 -27285 0.47821 0.48243 -0.096996 20872 2023-02-14 14:29:35,326 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020296 Performance: 302.803 ns/day 0.079 hours/ns 35.047 steps/s 2023-02-14 14:29:36,046 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 161.79 -9568.8 17732 -27301 -27301 0.47906 0.48347 -0.096939 20895 2023-02-14 14:29:38,123 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020405 Performance: 302.811 ns/day 0.079 hours/ns 35.048 steps/s 2023-02-14 14:29:38,756 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 162.08 -9405.5 17765 -27170 -27170 0.48001 0.48448 -0.097567 20936 2023-02-14 14:29:40,801 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020181 Performance: 302.836 ns/day 0.079 hours/ns 35.050 steps/s 2023-02-14 14:29:41,422 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 161.43 -9376.5 17693 -27070 -27070 0.48064 0.48452 -0.098558 20959 2023-02-14 14:29:43,457 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.020409 Performance: 302.864 ns/day 0.079 hours/ns 35.054 steps/s 2023-02-14 14:29:44,154 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 160.69 -9766.4 17611 -27378 -27378 0.48107 0.48513 -0.09791 20980 2023-02-14 14:29:46,173 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.020363 Performance: 302.883 ns/day 0.079 hours/ns 35.056 steps/s 2023-02-14 14:29:46,715 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 160.83 -9665 17627 -27292 -27292 0.48157 0.48582 -0.097948 21013 2023-02-14 14:29:48,816 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020262 Performance: 302.913 ns/day 0.079 hours/ns 35.059 steps/s 2023-02-14 14:29:49,340 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 158.69 -9856.3 17393 -27249 -27249 0.48308 0.48607 -0.098063 21029 2023-02-14 14:29:51,505 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020319 Performance: 302.936 ns/day 0.079 hours/ns 35.062 steps/s 2023-02-14 14:29:52,123 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 160.38 -9772.6 17578 -27350 -27350 0.48387 0.48627 -0.098367 21065 2023-02-14 14:29:54,155 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020352 Performance: 302.965 ns/day 0.079 hours/ns 35.065 steps/s 2023-02-14 14:29:54,779 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 157.69 -9836.3 17282 -27119 -27119 0.48535 0.48555 -0.098967 21083 2023-02-14 14:29:56,870 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.022024 Performance: 302.984 ns/day 0.079 hours/ns 35.068 steps/s 2023-02-14 14:29:57,922 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75300 7530 159.03 -9896.5 17430 -27326 -27326 0.48582 0.48583 -0.099901 21088 2023-02-14 14:29:59,977 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.020545 Performance: 302.948 ns/day 0.079 hours/ns 35.063 steps/s 2023-02-14 14:30:00,604 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 160.62 -9690.1 17604 -27294 -27294 0.48715 0.48648 -0.099151 21127 2023-02-14 14:30:02,739 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.020302 Performance: 302.961 ns/day 0.079 hours/ns 35.065 steps/s 2023-02-14 14:30:03,299 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 162.04 -9684 17760 -27444 -27444 0.48822 0.48708 -0.099129 21151 2023-02-14 14:30:05,342 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.020360 Performance: 302.996 ns/day 0.079 hours/ns 35.069 steps/s 2023-02-14 14:30:05,997 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 159.84 -9625.2 17518 -27144 -27144 0.49031 0.48624 -0.099987 21188 2023-02-14 14:30:08,054 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.020447 Performance: 303.015 ns/day 0.079 hours/ns 35.071 steps/s 2023-02-14 14:30:08,673 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 160.19 -9940.2 17557 -27497 -27497 0.4913 0.48768 -0.10094 21249 2023-02-14 14:30:10,700 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020373 Performance: 303.044 ns/day 0.079 hours/ns 35.075 steps/s 2023-02-14 14:30:11,384 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 158.96 -9821.9 17422 -27244 -27244 0.49119 0.48788 -0.099682 21250 2023-02-14 14:30:13,432 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020262 Performance: 303.061 ns/day 0.079 hours/ns 35.076 steps/s 2023-02-14 14:30:14,039 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75900 7590 160.81 -9669.1 17625 -27294 -27294 0.49146 0.48828 -0.099167 21261 2023-02-14 14:30:16,102 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.020202 Performance: 303.086 ns/day 0.079 hours/ns 35.079 steps/s 2023-02-14 14:30:16,730 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 162.57 -9424.9 17818 -27243 -27243 0.49252 0.48763 -0.098501 21305 2023-02-14 14:30:18,894 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020421 Performance: 303.094 ns/day 0.079 hours/ns 35.080 steps/s 2023-02-14 14:30:19,538 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 160.76 -9718.9 17620 -27339 -27339 0.4945 0.48814 -0.098672 21313 2023-02-14 14:30:21,574 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.020313 Performance: 303.118 ns/day 0.079 hours/ns 35.083 steps/s 2023-02-14 14:30:22,341 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 158.43 -9832.5 17364 -27197 -27197 0.49595 0.48962 -0.09911 21349 2023-02-14 14:30:24,362 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020579 Performance: 303.127 ns/day 0.079 hours/ns 35.084 steps/s 2023-02-14 14:30:25,413 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76300 7630 158.17 -9924.1 17335 -27260 -27260 0.49649 0.48909 -0.098425 21378 2023-02-14 14:30:27,459 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.020483 Performance: 303.092 ns/day 0.079 hours/ns 35.080 steps/s 2023-02-14 14:30:29,070 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 159.83 -9803.3 17518 -27321 -27321 0.49673 0.48997 -0.098253 21424 2023-02-14 14:30:31,263 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.020394 Performance: 302.960 ns/day 0.079 hours/ns 35.065 steps/s 2023-02-14 14:30:32,017 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 160.27 -9704.7 17566 -27270 -27270 0.49729 0.4893 -0.098653 21433 2023-02-14 14:30:34,103 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020496 Performance: 302.962 ns/day 0.079 hours/ns 35.065 steps/s 2023-02-14 14:30:34,753 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 158.23 -9896.2 17342 -27238 -27238 0.4966 0.49031 -0.099501 21460 2023-02-14 14:30:36,804 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.021960 Performance: 302.983 ns/day 0.079 hours/ns 35.067 steps/s 2023-02-14 14:30:37,370 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 159.07 -9883.1 17434 -27317 -27317 0.49706 0.49077 -0.099929 21485 2023-02-14 14:30:39,586 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020319 Performance: 302.992 ns/day 0.079 hours/ns 35.069 steps/s 2023-02-14 14:30:40,203 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 160.33 -9725.2 17572 -27297 -27297 0.4974 0.49061 -0.10038 21499 2023-02-14 14:30:42,224 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020324 Performance: 303.022 ns/day 0.079 hours/ns 35.072 steps/s 2023-02-14 14:30:42,859 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 162.27 -9568 17785 -27353 -27353 0.49824 0.4917 -0.10138 21528 2023-02-14 14:30:44,878 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.020358 Performance: 303.049 ns/day 0.079 hours/ns 35.075 steps/s 2023-02-14 14:30:45,559 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 159.7 -9710.5 17503 -27214 -27214 0.49869 0.49338 -0.10096 21567 2023-02-14 14:30:47,605 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020276 Performance: 303.066 ns/day 0.079 hours/ns 35.077 steps/s 2023-02-14 14:30:48,344 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 159.84 -9802.6 17518 -27321 -27321 0.49928 0.49231 -0.10012 21606 2023-02-14 14:30:50,388 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020335 Performance: 303.075 ns/day 0.079 hours/ns 35.078 steps/s 2023-02-14 14:30:51,140 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 158.83 -9796.6 17408 -27205 -27205 0.50167 0.49031 -0.10035 21617 2023-02-14 14:30:53,167 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.020282 Performance: 303.085 ns/day 0.079 hours/ns 35.079 steps/s 2023-02-14 14:30:53,841 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 159.2 -9979.2 17448 -27427 -27427 0.50212 0.48963 -0.10161 21651 2023-02-14 14:30:55,862 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.020268 Performance: 303.107 ns/day 0.079 hours/ns 35.082 steps/s 2023-02-14 14:30:56,488 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 157.48 -9995 17260 -27255 -27255 0.50193 0.48955 -0.10158 21694 2023-02-14 14:30:58,595 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.020597 Performance: 303.123 ns/day 0.079 hours/ns 35.084 steps/s 2023-02-14 14:30:59,092 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 160.56 -9567.9 17598 -27166 -27166 0.50174 0.48959 -0.1018 21700 2023-02-14 14:31:01,255 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.020373 Performance: 303.149 ns/day 0.079 hours/ns 35.087 steps/s 2023-02-14 14:31:02,173 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77600 7760 159.74 -9594.9 17507 -27102 -27102 0.5021 0.49066 -0.10294 21731 2023-02-14 14:31:04,199 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020295 Performance: 303.136 ns/day 0.079 hours/ns 35.085 steps/s 2023-02-14 14:31:04,796 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 157.67 -10029 17281 -27310 -27310 0.5022 0.49081 -0.1049 21784 2023-02-14 14:31:07,012 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020386 Performance: 303.141 ns/day 0.079 hours/ns 35.086 steps/s 2023-02-14 14:31:07,693 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 159.92 -9750 17527 -27277 -27277 0.50406 0.49256 -0.10397 21811 2023-02-14 14:31:09,718 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.020289 Performance: 303.161 ns/day 0.079 hours/ns 35.088 steps/s 2023-02-14 14:31:10,450 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 159.73 -10003 17506 -27509 -27509 0.5042 0.49268 -0.10452 21818 2023-02-14 14:31:12,470 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020544 Performance: 303.174 ns/day 0.079 hours/ns 35.090 steps/s 2023-02-14 14:31:13,046 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 159.44 -9792.2 17475 -27267 -27267 0.50483 0.4937 -0.10549 21853 2023-02-14 14:31:15,189 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020425 Performance: 303.192 ns/day 0.079 hours/ns 35.092 steps/s 2023-02-14 14:31:15,790 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 159.27 -9953.6 17456 -27410 -27410 0.50642 0.49532 -0.10469 21882 2023-02-14 14:31:17,905 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.020340 Performance: 303.210 ns/day 0.079 hours/ns 35.094 steps/s 2023-02-14 14:31:18,559 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 162.01 -9494.4 17756 -27250 -27250 0.5081 0.49561 -0.10591 21912 2023-02-14 14:31:20,600 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020396 Performance: 303.231 ns/day 0.079 hours/ns 35.096 steps/s 2023-02-14 14:31:21,262 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 157.52 -10050 17264 -27314 -27314 0.50772 0.49709 -0.10561 21940 2023-02-14 14:31:23,297 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020458 Performance: 303.252 ns/day 0.079 hours/ns 35.099 steps/s 2023-02-14 14:31:23,820 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 163.74 -9312.5 17946 -27258 -27258 0.50787 0.49755 -0.10498 21963 2023-02-14 14:31:25,950 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020477 Performance: 303.278 ns/day 0.079 hours/ns 35.102 steps/s 2023-02-14 14:31:26,581 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 157.35 -9866.4 17246 -27113 -27113 0.50879 0.49767 -0.10507 21997 2023-02-14 14:31:28,639 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020286 Performance: 303.300 ns/day 0.079 hours/ns 35.104 steps/s 2023-02-14 14:31:29,330 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 158.31 -9872 17351 -27223 -27223 0.5099 0.49923 -0.10679 21997 2023-02-14 14:31:31,392 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020228 Performance: 303.313 ns/day 0.079 hours/ns 35.106 steps/s 2023-02-14 14:31:31,879 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 159.17 -9823 17446 -27268 -27268 0.5098 0.50043 -0.10766 22028 2023-02-14 14:31:34,037 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.020371 Performance: 303.341 ns/day 0.079 hours/ns 35.109 steps/s 2023-02-14 14:31:34,553 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 160.65 -9638.4 17607 -27245 -27245 0.51004 0.50159 -0.1069 22039 2023-02-14 14:31:36,769 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.022050 Performance: 303.356 ns/day 0.079 hours/ns 35.111 steps/s 2023-02-14 14:31:37,492 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 7890 159.13 -9572 17441 -27013 -27013 0.51073 0.50275 -0.10679 22118 2023-02-14 14:31:39,529 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020304 Performance: 303.368 ns/day 0.079 hours/ns 35.112 steps/s 2023-02-14 14:31:40,281 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 157.94 -9814.6 17310 -27125 -27125 0.51054 0.50169 -0.10705 22121 2023-02-14 14:31:42,313 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.020482 Performance: 303.377 ns/day 0.079 hours/ns 35.113 steps/s 2023-02-14 14:31:43,023 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 160.38 -9769.5 17578 -27347 -27347 0.51139 0.5014 -0.1077 22141 2023-02-14 14:31:45,044 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020434 Performance: 303.392 ns/day 0.079 hours/ns 35.115 steps/s 2023-02-14 14:31:45,708 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 162.36 -9469.1 17795 -27264 -27264 0.51275 0.50169 -0.1082 22178 2023-02-14 14:31:47,749 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.020372 Performance: 303.412 ns/day 0.079 hours/ns 35.117 steps/s 2023-02-14 14:31:50,222 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 159.47 -9783.3 17478 -27261 -27261 0.51298 0.50311 -0.10721 22198 2023-02-14 14:31:52,261 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020384 Performance: 303.188 ns/day 0.079 hours/ns 35.091 steps/s 2023-02-14 14:31:53,876 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 160.31 -9483.4 17570 -27054 -27054 0.51306 0.50479 -0.10713 22225 2023-02-14 14:31:55,926 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020304 Performance: 303.079 ns/day 0.079 hours/ns 35.079 steps/s 2023-02-14 14:31:56,717 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 157.77 -9805.8 17292 -27098 -27098 0.51336 0.50529 -0.10745 22253 2023-02-14 14:31:59,004 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.020464 Performance: 303.049 ns/day 0.079 hours/ns 35.075 steps/s 2023-02-14 14:32:00,142 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 159.16 -9759.7 17444 -27203 -27203 0.51344 0.50616 -0.10769 22260 2023-02-14 14:32:02,174 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.020364 Performance: 303.007 ns/day 0.079 hours/ns 35.070 steps/s 2023-02-14 14:32:03,000 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 160.6 -9709.5 17602 -27311 -27311 0.51424 0.50605 -0.10872 22284 2023-02-14 14:32:05,308 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020440 Performance: 302.969 ns/day 0.079 hours/ns 35.066 steps/s 2023-02-14 14:32:06,167 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 160.69 -9668.4 17611 -27280 -27280 0.51569 0.50553 -0.10949 22327 2023-02-14 14:32:09,588 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020469 Performance: 302.779 ns/day 0.079 hours/ns 35.044 steps/s 2023-02-14 14:32:10,034 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 158.17 -9833.5 17336 -27169 -27169 0.51439 0.50584 -0.11108 22337 2023-02-14 14:32:12,337 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020289 Performance: 302.793 ns/day 0.079 hours/ns 35.045 steps/s 2023-02-14 14:32:13,442 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 160.26 -9692.4 17564 -27257 -27257 0.51492 0.50673 -0.11197 22366 2023-02-14 14:32:15,580 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020354 Performance: 302.741 ns/day 0.079 hours/ns 35.040 steps/s 2023-02-14 14:32:16,033 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 158.37 -9936.3 17358 -27294 -27294 0.51559 0.50837 -0.11345 22432 2023-02-14 14:32:18,446 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.020327 Performance: 302.740 ns/day 0.079 hours/ns 35.039 steps/s 2023-02-14 14:32:19,614 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 158.42 -9952 17363 -27315 -27315 0.51548 0.50873 -0.11509 22420 2023-02-14 14:32:21,639 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020282 Performance: 302.695 ns/day 0.079 hours/ns 35.034 steps/s 2023-02-14 14:32:22,372 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 161.33 -9410.5 17682 -27093 -27093 0.51553 0.50967 -0.11471 22486 2023-02-14 14:32:24,394 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.020341 Performance: 302.708 ns/day 0.079 hours/ns 35.036 steps/s 2023-02-14 14:32:25,314 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 158.44 -9982.9 17365 -27348 -27348 0.51587 0.50886 -0.11437 22503 2023-02-14 14:32:27,452 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020381 Performance: 302.681 ns/day 0.079 hours/ns 35.033 steps/s 2023-02-14 14:32:28,932 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 160.12 -9920.3 17549 -27469 -27469 0.51622 0.50986 -0.11435 22530 2023-02-14 14:32:30,979 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020551 Performance: 302.593 ns/day 0.079 hours/ns 35.022 steps/s 2023-02-14 14:32:34,749 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80600 8060 157.93 -9857.6 17310 -27167 -27167 0.51553 0.50978 -0.11549 22568 2023-02-14 14:32:36,785 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.021826 Performance: 302.206 ns/day 0.079 hours/ns 34.978 steps/s 2023-02-14 14:32:37,522 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 159.44 -9899.8 17475 -27375 -27375 0.51622 0.5101 -0.11593 22575 2023-02-14 14:32:39,557 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.020422 Performance: 302.217 ns/day 0.079 hours/ns 34.979 steps/s 2023-02-14 14:32:40,209 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 158.27 -9668 17346 -27014 -27014 0.51763 0.51043 -0.1164 22633 2023-02-14 14:32:42,228 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020438 Performance: 302.242 ns/day 0.079 hours/ns 34.982 steps/s 2023-02-14 14:32:42,682 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 160.12 -9554.4 17550 -27104 -27104 0.51721 0.5115 -0.11664 22635 2023-02-14 14:32:44,897 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020350 Performance: 302.266 ns/day 0.079 hours/ns 34.985 steps/s 2023-02-14 14:32:45,563 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 159.56 -9594.1 17488 -27082 -27082 0.51755 0.51287 -0.11677 22669 2023-02-14 14:32:47,602 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020264 Performance: 302.286 ns/day 0.079 hours/ns 34.987 steps/s 2023-02-14 14:32:47,967 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 160.4 -9733.7 17580 -27313 -27313 0.51847 0.5147 -0.11721 22700 2023-02-14 14:32:50,234 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.020231 Performance: 302.316 ns/day 0.079 hours/ns 34.990 steps/s 2023-02-14 14:32:50,732 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 159.82 -9751.3 17516 -27267 -27267 0.51883 0.51637 -0.11635 22735 2023-02-14 14:32:52,901 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020390 Performance: 302.341 ns/day 0.079 hours/ns 34.993 steps/s 2023-02-14 14:32:53,376 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 159.39 -9819.3 17470 -27289 -27289 0.52062 0.51813 -0.11679 22750 2023-02-14 14:32:55,601 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020317 Performance: 302.361 ns/day 0.079 hours/ns 34.996 steps/s 2023-02-14 14:32:56,122 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 159.92 -9742.3 17527 -27269 -27269 0.52298 0.51877 -0.11632 22784 2023-02-14 14:32:58,338 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020560 Performance: 302.377 ns/day 0.079 hours/ns 34.997 steps/s 2023-02-14 14:32:58,952 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 159.21 -9847.2 17450 -27297 -27297 0.52439 0.51995 -0.11664 22789 2023-02-14 14:33:00,989 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020480 Performance: 302.404 ns/day 0.079 hours/ns 35.000 steps/s 2023-02-14 14:33:01,892 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 159.49 -9559.4 17480 -27039 -27039 0.52494 0.52094 -0.11671 22860 2023-02-14 14:33:03,912 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020389 Performance: 302.395 ns/day 0.079 hours/ns 34.999 steps/s 2023-02-14 14:33:04,550 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 161.42 -9509.5 17691 -27201 -27201 0.52711 0.52287 -0.11606 22884 2023-02-14 14:33:06,571 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020614 Performance: 302.421 ns/day 0.079 hours/ns 35.002 steps/s 2023-02-14 14:33:07,074 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 158.93 -9789.7 17419 -27208 -27208 0.52704 0.52312 -0.11704 22932 2023-02-14 14:33:09,261 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020430 Performance: 302.442 ns/day 0.079 hours/ns 35.005 steps/s 2023-02-14 14:33:09,961 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 159.83 -9776.5 17518 -27294 -27294 0.52733 0.52407 -0.11696 22948 2023-02-14 14:33:11,989 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.020349 Performance: 302.459 ns/day 0.079 hours/ns 35.007 steps/s 2023-02-14 14:33:12,779 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 161.73 -9711.2 17726 -27437 -27437 0.5267 0.52522 -0.11693 22971 2023-02-14 14:33:14,818 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.020331 Performance: 302.463 ns/day 0.079 hours/ns 35.007 steps/s 2023-02-14 14:33:15,433 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 158.99 -9906.1 17425 -27331 -27331 0.52693 0.52601 -0.11848 23006 2023-02-14 14:33:17,529 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.020372 Performance: 302.481 ns/day 0.079 hours/ns 35.009 steps/s 2023-02-14 14:33:18,618 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 158.02 -9654 17319 -26973 -26973 0.5275 0.52633 -0.11959 23036 2023-02-14 14:33:20,649 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020349 Performance: 302.447 ns/day 0.079 hours/ns 35.005 steps/s 2023-02-14 14:33:21,526 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 160.28 -9802.9 17567 -27369 -27369 0.52863 0.52741 -0.11865 23052 2023-02-14 14:33:23,990 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.020295 Performance: 302.385 ns/day 0.079 hours/ns 34.998 steps/s 2023-02-14 14:33:24,633 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 158.18 -9775.8 17337 -27113 -27113 0.52906 0.52834 -0.11944 23075 2023-02-14 14:33:26,906 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.021924 Performance: 302.378 ns/day 0.079 hours/ns 34.997 steps/s 2023-02-14 14:33:27,497 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 158.01 -9899.2 17318 -27217 -27217 0.53081 0.52911 -0.11974 23119 2023-02-14 14:33:29,861 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020440 Performance: 302.365 ns/day 0.079 hours/ns 34.996 steps/s 2023-02-14 14:33:30,761 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 159.78 -9591.8 17512 -27104 -27104 0.53169 0.53036 -0.12034 23134 2023-02-14 14:33:32,780 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020364 Performance: 302.357 ns/day 0.079 hours/ns 34.995 steps/s 2023-02-14 14:33:33,527 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 162.62 -9290.4 17823 -27114 -27114 0.53192 0.53139 -0.11873 23145 2023-02-14 14:33:35,554 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020288 Performance: 302.368 ns/day 0.079 hours/ns 34.996 steps/s 2023-02-14 14:33:36,467 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 161.27 -9491.9 17675 -27167 -27167 0.53253 0.53032 -0.11875 23144 2023-02-14 14:33:38,508 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020368 Performance: 302.356 ns/day 0.079 hours/ns 34.995 steps/s 2023-02-14 14:33:39,079 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 158.66 -9896.5 17390 -27286 -27286 0.53337 0.53171 -0.11837 23166 2023-02-14 14:33:41,349 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020419 Performance: 302.358 ns/day 0.079 hours/ns 34.995 steps/s 2023-02-14 14:33:42,043 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 158.7 -9912.9 17393 -27306 -27306 0.53386 0.53087 -0.11934 23185 2023-02-14 14:33:44,210 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020380 Performance: 302.357 ns/day 0.079 hours/ns 34.995 steps/s 2023-02-14 14:33:44,924 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 160.56 -9663.7 17598 -27261 -27261 0.53434 0.53179 -0.11932 23220 2023-02-14 14:33:46,958 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.021853 Performance: 302.371 ns/day 0.079 hours/ns 34.997 steps/s 2023-02-14 14:33:47,907 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 162.58 -9357.7 17819 -27177 -27177 0.53374 0.53227 -0.11894 23288 2023-02-14 14:33:49,945 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020457 Performance: 302.355 ns/day 0.079 hours/ns 34.995 steps/s 2023-02-14 14:33:50,788 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 159.12 -9674.6 17440 -27114 -27114 0.5358 0.53382 -0.11978 23288 2023-02-14 14:33:52,804 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.020394 Performance: 302.355 ns/day 0.079 hours/ns 34.995 steps/s 2023-02-14 14:33:53,679 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 159.66 -9752.4 17499 -27251 -27251 0.53668 0.53481 -0.12033 23297 2023-02-14 14:33:55,748 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020365 Performance: 302.344 ns/day 0.079 hours/ns 34.993 steps/s 2023-02-14 14:33:56,803 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 157.47 -9979.4 17259 -27238 -27238 0.53712 0.53483 -0.12065 23311 2023-02-14 14:33:59,108 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.020375 Performance: 302.280 ns/day 0.079 hours/ns 34.986 steps/s 2023-02-14 14:34:00,139 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 158.47 -10111 17368 -27479 -27479 0.53708 0.53582 -0.12157 23374 2023-02-14 14:34:02,232 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.020271 Performance: 302.247 ns/day 0.079 hours/ns 34.982 steps/s 2023-02-14 14:34:02,955 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 159.96 -9710.1 17532 -27242 -27242 0.53784 0.53708 -0.12323 23392 2023-02-14 14:34:05,378 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020430 Performance: 302.210 ns/day 0.079 hours/ns 34.978 steps/s 2023-02-14 14:34:06,135 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 159.54 -9634.4 17485 -27120 -27120 0.53969 0.53725 -0.12351 23428 2023-02-14 14:34:08,172 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.020582 Performance: 302.218 ns/day 0.079 hours/ns 34.979 steps/s 2023-02-14 14:34:09,418 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 160.43 -9806.9 17583 -27390 -27390 0.54209 0.53778 -0.12271 23440 2023-02-14 14:34:11,665 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020377 Performance: 302.139 ns/day 0.079 hours/ns 34.970 steps/s 2023-02-14 14:34:12,456 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 160.16 -9699.3 17553 -27253 -27253 0.54392 0.53712 -0.1237 23475 2023-02-14 14:34:14,575 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020236 Performance: 302.132 ns/day 0.079 hours/ns 34.969 steps/s 2023-02-14 14:34:15,457 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 159.67 -9579.2 17500 -27079 -27079 0.54411 0.53974 -0.12309 23516 2023-02-14 14:34:17,734 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.020306 Performance: 302.095 ns/day 0.079 hours/ns 34.965 steps/s 2023-02-14 14:34:18,348 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 158.73 -9790 17397 -27187 -27187 0.54489 0.5406 -0.12309 23551 2023-02-14 14:34:20,519 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.020295 Performance: 302.104 ns/day 0.079 hours/ns 34.966 steps/s 2023-02-14 14:34:21,235 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 161.98 -9506.8 17753 -27260 -27260 0.54552 0.54186 -0.12296 23558 2023-02-14 14:34:23,328 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020460 Performance: 302.111 ns/day 0.079 hours/ns 34.967 steps/s 2023-02-14 14:34:24,100 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 158.03 -9775.9 17321 -27097 -27097 0.54571 0.54296 -0.12264 23598 2023-02-14 14:34:26,280 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020365 Performance: 302.099 ns/day 0.079 hours/ns 34.965 steps/s 2023-02-14 14:34:26,999 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 158.16 -9786.3 17335 -27121 -27121 0.54769 0.54458 -0.12254 23646 2023-02-14 14:34:29,195 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020406 Performance: 302.092 ns/day 0.079 hours/ns 34.964 steps/s 2023-02-14 14:34:30,195 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 162.79 -9310.4 17842 -27153 -27153 0.54915 0.54403 -0.12157 23662 2023-02-14 14:34:32,226 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.020252 Performance: 302.071 ns/day 0.079 hours/ns 34.962 steps/s 2023-02-14 14:34:33,112 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 160.38 -9594.7 17578 -27172 -27172 0.54975 0.54529 -0.12279 23686 2023-02-14 14:34:35,405 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.020367 Performance: 302.031 ns/day 0.079 hours/ns 34.957 steps/s 2023-02-14 14:34:38,098 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 159.68 -9704.4 17501 -27206 -27206 0.55058 0.54544 -0.12212 23720 2023-02-14 14:34:40,424 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020621 Performance: 301.763 ns/day 0.080 hours/ns 34.926 steps/s 2023-02-14 14:34:41,195 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 160.88 -9589 17633 -27222 -27222 0.55083 0.54628 -0.1217 23729 2023-02-14 14:34:43,399 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.020411 Performance: 301.749 ns/day 0.080 hours/ns 34.925 steps/s 2023-02-14 14:34:44,319 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 159 -9773.3 17427 -27200 -27200 0.55081 0.5482 -0.12189 23758 2023-02-14 14:34:46,472 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020447 Performance: 301.723 ns/day 0.080 hours/ns 34.922 steps/s 2023-02-14 14:34:47,700 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 162.36 -9649.5 17795 -27444 -27444 0.55207 0.54906 -0.12232 23785 2023-02-14 14:34:49,753 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.020332 Performance: 301.672 ns/day 0.080 hours/ns 34.916 steps/s 2023-02-14 14:34:50,468 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 159.9 -9700.2 17525 -27225 -27225 0.55191 0.54782 -0.12302 23824 2023-02-14 14:34:52,621 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020389 Performance: 301.671 ns/day 0.080 hours/ns 34.916 steps/s 2023-02-14 14:34:53,060 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 160.14 -9770.6 17551 -27322 -27322 0.55188 0.54704 -0.12344 23849 2023-02-14 14:34:55,473 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020377 Performance: 301.673 ns/day 0.080 hours/ns 34.916 steps/s 2023-02-14 14:34:56,268 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 158.45 -9896.4 17366 -27262 -27262 0.55317 0.54708 -0.12197 23887 2023-02-14 14:34:58,313 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020386 Performance: 301.675 ns/day 0.080 hours/ns 34.916 steps/s 2023-02-14 14:34:59,047 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 158 -10131 17317 -27448 -27448 0.5547 0.54749 -0.12086 23903 2023-02-14 14:35:01,095 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020431 Performance: 301.686 ns/day 0.080 hours/ns 34.917 steps/s 2023-02-14 14:35:01,698 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 163.03 -9160.6 17868 -27028 -27028 0.55529 0.54975 -0.12155 23962 2023-02-14 14:35:03,852 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020355 Performance: 301.699 ns/day 0.080 hours/ns 34.919 steps/s 2023-02-14 14:35:04,559 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 160.22 -9759.7 17561 -27320 -27320 0.55676 0.55046 -0.12046 23997 2023-02-14 14:35:06,733 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.020394 Performance: 301.697 ns/day 0.080 hours/ns 34.919 steps/s 2023-02-14 14:35:07,421 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 159.03 -9773 17430 -27203 -27203 0.55706 0.55085 -0.11904 24013 2023-02-14 14:35:09,643 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020297 Performance: 301.691 ns/day 0.080 hours/ns 34.918 steps/s 2023-02-14 14:35:10,328 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 159.36 -9776.4 17466 -27243 -27243 0.55721 0.55032 -0.11863 24036 2023-02-14 14:35:12,353 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020347 Performance: 301.710 ns/day 0.080 hours/ns 34.920 steps/s 2023-02-14 14:35:13,004 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 8600 159.92 -9656.4 17528 -27184 -27184 0.55634 0.5498 -0.11902 24055 2023-02-14 14:35:15,041 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.020290 Performance: 301.731 ns/day 0.080 hours/ns 34.923 steps/s 2023-02-14 14:35:15,708 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 158.56 -9976.7 17379 -27355 -27355 0.55676 0.5518 -0.11978 24093 2023-02-14 14:35:17,860 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020298 Performance: 301.737 ns/day 0.080 hours/ns 34.923 steps/s 2023-02-14 14:35:18,525 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 158.25 -9861.9 17344 -27206 -27206 0.5578 0.55295 -0.11888 24155 2023-02-14 14:35:20,571 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020363 Performance: 301.755 ns/day 0.080 hours/ns 34.925 steps/s 2023-02-14 14:35:21,226 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 159.29 -9936.5 17458 -27394 -27394 0.55909 0.55393 -0.11839 24156 2023-02-14 14:35:23,286 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020438 Performance: 301.773 ns/day 0.080 hours/ns 34.927 steps/s 2023-02-14 14:35:23,801 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 159.55 -9924.4 17487 -27411 -27411 0.55996 0.55234 -0.11844 24195 2023-02-14 14:35:25,966 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020325 Performance: 301.796 ns/day 0.080 hours/ns 34.930 steps/s 2023-02-14 14:35:26,600 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 160.53 -9785.5 17594 -27379 -27379 0.56064 0.55285 -0.1178 24220 2023-02-14 14:35:28,691 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020369 Performance: 301.812 ns/day 0.080 hours/ns 34.932 steps/s 2023-02-14 14:35:29,275 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 159.37 -9845.7 17467 -27312 -27312 0.56043 0.55357 -0.11953 24240 2023-02-14 14:35:31,403 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.020346 Performance: 301.831 ns/day 0.080 hours/ns 34.934 steps/s 2023-02-14 14:35:31,972 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 158.63 -9953.1 17386 -27339 -27339 0.56056 0.5534 -0.12025 24290 2023-02-14 14:35:34,074 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020293 Performance: 301.854 ns/day 0.080 hours/ns 34.937 steps/s 2023-02-14 14:35:34,622 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 162.65 -9317.4 17827 -27144 -27144 0.56159 0.55418 -0.12123 24329 2023-02-14 14:35:36,782 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.021971 Performance: 301.873 ns/day 0.080 hours/ns 34.939 steps/s 2023-02-14 14:35:37,602 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 163 -9413.5 17865 -27279 -27279 0.56169 0.55332 -0.12278 24346 2023-02-14 14:35:39,670 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020399 Performance: 301.870 ns/day 0.080 hours/ns 34.939 steps/s 2023-02-14 14:35:40,067 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 158.62 -9946.1 17385 -27331 -27331 0.56194 0.55335 -0.12275 24386 2023-02-14 14:35:42,355 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020403 Performance: 301.891 ns/day 0.079 hours/ns 34.941 steps/s 2023-02-14 14:35:43,208 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 158.79 -9898.7 17403 -27302 -27302 0.56121 0.55535 -0.12244 24414 2023-02-14 14:35:45,241 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020412 Performance: 301.888 ns/day 0.079 hours/ns 34.941 steps/s 2023-02-14 14:35:45,735 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 162.55 -9431.2 17816 -27247 -27247 0.56432 0.55521 -0.12216 24431 2023-02-14 14:35:48,089 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020370 Performance: 301.890 ns/day 0.079 hours/ns 34.941 steps/s 2023-02-14 14:35:48,588 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 161.67 -9495 17719 -27214 -27214 0.56559 0.55599 -0.12328 24468 2023-02-14 14:35:50,795 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.020454 Performance: 301.909 ns/day 0.079 hours/ns 34.943 steps/s 2023-02-14 14:35:51,833 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 160.59 -9650 17601 -27251 -27251 0.56677 0.55544 -0.12347 24521 2023-02-14 14:35:53,894 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.020340 Performance: 301.880 ns/day 0.080 hours/ns 34.940 steps/s 2023-02-14 14:35:54,673 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 159.41 -9810 17472 -27282 -27282 0.56662 0.55554 -0.12335 24542 2023-02-14 14:35:56,741 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020605 Performance: 301.882 ns/day 0.080 hours/ns 34.940 steps/s 2023-02-14 14:35:57,402 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 158.53 -9881.1 17375 -27256 -27256 0.56609 0.55561 -0.12219 24576 2023-02-14 14:35:59,443 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020429 Performance: 301.901 ns/day 0.079 hours/ns 34.942 steps/s 2023-02-14 14:36:00,102 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 157.14 -10186 17223 -27409 -27409 0.56761 0.55708 -0.12222 24595 2023-02-14 14:36:02,166 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020384 Performance: 301.918 ns/day 0.079 hours/ns 34.944 steps/s 2023-02-14 14:36:03,173 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 160.92 -9341.5 17636 -26978 -26978 0.56997 0.55668 -0.12204 24636 2023-02-14 14:36:05,219 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020392 Performance: 301.895 ns/day 0.079 hours/ns 34.942 steps/s 2023-02-14 14:36:05,858 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 162.95 -9380.2 17859 -27239 -27239 0.57017 0.55714 -0.12138 24667 2023-02-14 14:36:07,962 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020403 Performance: 301.909 ns/day 0.079 hours/ns 34.943 steps/s 2023-02-14 14:36:09,438 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 158.67 -9756.5 17390 -27147 -27147 0.56973 0.55919 -0.12176 24680 2023-02-14 14:36:11,462 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020484 Performance: 301.833 ns/day 0.080 hours/ns 34.934 steps/s 2023-02-14 14:36:11,938 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 161.94 -9559.7 17749 -27309 -27309 0.56874 0.56093 -0.12069 24715 2023-02-14 14:36:14,795 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020218 Performance: 301.777 ns/day 0.080 hours/ns 34.928 steps/s 2023-02-14 14:36:15,739 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 160.57 -9418.8 17598 -27017 -27017 0.56879 0.56197 -0.11978 24744 2023-02-14 14:36:17,785 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020255 Performance: 301.761 ns/day 0.080 hours/ns 34.926 steps/s 2023-02-14 14:36:20,802 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 160.36 -9737.7 17575 -27313 -27313 0.57013 0.56194 -0.1197 24777 2023-02-14 14:36:22,893 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.020466 Performance: 301.494 ns/day 0.080 hours/ns 34.895 steps/s 2023-02-14 14:36:23,625 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 158.7 -9807.8 17394 -27202 -27202 0.57167 0.56178 -0.12018 24799 2023-02-14 14:36:25,868 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.020331 Performance: 301.481 ns/day 0.080 hours/ns 34.894 steps/s 2023-02-14 14:36:26,360 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 158.75 -9817.1 17399 -27216 -27216 0.57227 0.56134 -0.12052 24810 2023-02-14 14:36:28,557 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020307 Performance: 301.502 ns/day 0.080 hours/ns 34.896 steps/s 2023-02-14 14:36:29,381 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 158.62 -9924.8 17385 -27310 -27310 0.57378 0.56251 -0.12084 24860 2023-02-14 14:36:31,429 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.020348 Performance: 301.501 ns/day 0.080 hours/ns 34.896 steps/s 2023-02-14 14:36:32,055 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 159.99 -9787.6 17535 -27322 -27322 0.57234 0.56308 -0.12031 24906 2023-02-14 14:36:34,078 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.020286 Performance: 301.527 ns/day 0.080 hours/ns 34.899 steps/s 2023-02-14 14:36:34,849 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88800 8880 158.12 -10028 17330 -27358 -27358 0.57279 0.563 -0.12012 24944 2023-02-14 14:36:37,733 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.020388 Performance: 301.434 ns/day 0.080 hours/ns 34.888 steps/s 2023-02-14 14:36:39,852 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 160.98 -9717 17643 -27360 -27360 0.57295 0.56288 -0.11967 24965 2023-02-14 14:36:41,893 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.020391 Performance: 301.281 ns/day 0.080 hours/ns 34.870 steps/s 2023-02-14 14:36:43,999 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 8900 160.81 -9732.9 17625 -27358 -27358 0.57289 0.56361 -0.11907 25011 2023-02-14 14:36:46,015 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020269 Performance: 301.133 ns/day 0.080 hours/ns 34.853 steps/s 2023-02-14 14:36:46,497 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 159.78 -9698.7 17512 -27211 -27211 0.57342 0.5646 -0.11936 25027 2023-02-14 14:36:48,696 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.020263 Performance: 301.155 ns/day 0.080 hours/ns 34.856 steps/s 2023-02-14 14:36:49,638 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 161.05 -9575.7 17652 -27227 -27227 0.57485 0.56525 -0.11715 25070 2023-02-14 14:36:51,656 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.020291 Performance: 301.144 ns/day 0.080 hours/ns 34.855 steps/s 2023-02-14 14:36:52,304 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 159.21 -9674.4 17449 -27124 -27124 0.57506 0.56738 -0.11688 25079 2023-02-14 14:36:54,337 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020342 Performance: 301.166 ns/day 0.080 hours/ns 34.857 steps/s 2023-02-14 14:36:54,960 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 158.58 -9859 17381 -27240 -27240 0.57394 0.56784 -0.11675 25104 2023-02-14 14:36:57,163 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.020314 Performance: 301.171 ns/day 0.080 hours/ns 34.858 steps/s 2023-02-14 14:36:57,813 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 161.38 -9479.5 17687 -27167 -27167 0.57612 0.56695 -0.11707 25158 2023-02-14 14:36:59,839 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020439 Performance: 301.194 ns/day 0.080 hours/ns 34.860 steps/s 2023-02-14 14:37:00,419 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 159.15 -9908.1 17443 -27351 -27351 0.576 0.56832 -0.11654 25179 2023-02-14 14:37:02,436 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020332 Performance: 301.226 ns/day 0.080 hours/ns 34.864 steps/s 2023-02-14 14:37:02,932 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 158.78 -9848.3 17402 -27251 -27251 0.57635 0.56957 -0.1162 25202 2023-02-14 14:37:05,137 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020327 Performance: 301.245 ns/day 0.080 hours/ns 34.866 steps/s 2023-02-14 14:37:05,860 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 158.41 -9852.5 17362 -27215 -27215 0.57748 0.57036 -0.11593 25221 2023-02-14 14:37:07,899 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020533 Performance: 301.258 ns/day 0.080 hours/ns 34.868 steps/s 2023-02-14 14:37:08,468 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 160.62 -9559 17605 -27164 -27164 0.5786 0.5714 -0.11578 25263 2023-02-14 14:37:10,592 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020457 Performance: 301.278 ns/day 0.080 hours/ns 34.870 steps/s 2023-02-14 14:37:11,103 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 161.99 -9635.3 17755 -27390 -27390 0.58015 0.57163 -0.11559 25284 2023-02-14 14:37:13,277 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020423 Performance: 301.300 ns/day 0.080 hours/ns 34.873 steps/s 2023-02-14 14:37:13,750 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 161.7 -9497.2 17723 -27220 -27220 0.58093 0.57211 -0.11574 25320 2023-02-14 14:37:15,941 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.020346 Performance: 301.323 ns/day 0.080 hours/ns 34.875 steps/s 2023-02-14 14:37:16,552 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 161.42 -9503.1 17692 -27195 -27195 0.58059 0.57311 -0.11597 25377 2023-02-14 14:37:18,684 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020256 Performance: 301.338 ns/day 0.080 hours/ns 34.877 steps/s 2023-02-14 14:37:19,058 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 162.51 -9339.1 17812 -27151 -27151 0.58179 0.5738 -0.11556 25384 2023-02-14 14:37:21,351 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020403 Performance: 301.361 ns/day 0.080 hours/ns 34.880 steps/s 2023-02-14 14:37:22,200 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 160.23 -9781.7 17561 -27343 -27343 0.58337 0.57588 -0.11551 25414 2023-02-14 14:37:24,475 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.020370 Performance: 301.331 ns/day 0.080 hours/ns 34.876 steps/s 2023-02-14 14:37:25,095 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 161.67 -9565 17719 -27284 -27284 0.58464 0.57501 -0.11323 25446 2023-02-14 14:37:27,136 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.020575 Performance: 301.355 ns/day 0.080 hours/ns 34.879 steps/s 2023-02-14 14:37:27,812 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 163.34 -9398.4 17902 -27301 -27301 0.5853 0.57615 -0.11193 25464 2023-02-14 14:37:29,833 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.020499 Performance: 301.375 ns/day 0.080 hours/ns 34.881 steps/s 2023-02-14 14:37:30,474 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 161.72 -9418.8 17724 -27143 -27143 0.58499 0.57649 -0.1114 25505 2023-02-14 14:37:32,497 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020377 Performance: 301.398 ns/day 0.080 hours/ns 34.884 steps/s 2023-02-14 14:37:32,927 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 160.77 -9626 17621 -27247 -27247 0.58735 0.57853 -0.11183 25549 2023-02-14 14:37:35,200 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020535 Performance: 301.417 ns/day 0.080 hours/ns 34.886 steps/s 2023-02-14 14:37:35,804 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 160.3 -9606.7 17569 -27175 -27175 0.58738 0.57813 -0.11166 25549 2023-02-14 14:37:37,842 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.020421 Performance: 301.443 ns/day 0.080 hours/ns 34.889 steps/s 2023-02-14 14:37:38,392 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 159.58 -9703.5 17490 -27194 -27194 0.58706 0.57843 -0.11062 25577 2023-02-14 14:37:40,556 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020260 Performance: 301.461 ns/day 0.080 hours/ns 34.891 steps/s 2023-02-14 14:37:40,941 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 160.78 -9666 17621 -27287 -27287 0.58714 0.5787 -0.1109 25615 2023-02-14 14:37:43,212 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020466 Performance: 301.485 ns/day 0.080 hours/ns 34.894 steps/s 2023-02-14 14:37:43,910 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 157.3 -9906 17240 -27146 -27146 0.58787 0.57927 -0.11052 25615 2023-02-14 14:37:45,950 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020375 Performance: 301.500 ns/day 0.080 hours/ns 34.896 steps/s 2023-02-14 14:37:46,441 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 161.66 -9620.7 17718 -27339 -27339 0.59001 0.58172 -0.11387 25636 2023-02-14 14:37:48,643 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020385 Performance: 301.520 ns/day 0.080 hours/ns 34.898 steps/s 2023-02-14 14:37:49,222 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 160.64 -9591.6 17607 -27198 -27198 0.58902 0.58203 -0.11383 25668 2023-02-14 14:37:51,349 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020382 Performance: 301.538 ns/day 0.080 hours/ns 34.900 steps/s 2023-02-14 14:37:52,034 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 160.05 -9600.5 17542 -27143 -27143 0.58994 0.58274 -0.11326 25714 2023-02-14 14:37:54,053 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.020542 Performance: 301.556 ns/day 0.080 hours/ns 34.902 steps/s 2023-02-14 14:37:54,709 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 159.34 -9725.2 17464 -27189 -27189 0.59062 0.58367 -0.11353 25711 2023-02-14 14:37:56,753 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.025748 Performance: 301.575 ns/day 0.080 hours/ns 34.905 steps/s 2023-02-14 14:37:57,500 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 161.15 -9574.1 17662 -27236 -27236 0.58992 0.58445 -0.11483 25759 2023-02-14 14:37:59,519 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020365 Performance: 301.587 ns/day 0.080 hours/ns 34.906 steps/s 2023-02-14 14:38:00,086 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 160.7 -9610.4 17613 -27224 -27224 0.5919 0.58491 -0.1165 25784 2023-02-14 14:38:02,135 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020381 Performance: 301.615 ns/day 0.080 hours/ns 34.909 steps/s 2023-02-14 14:38:02,937 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 158.17 -9857.3 17336 -27193 -27193 0.59158 0.58565 -0.11753 25821 2023-02-14 14:38:05,086 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.020478 Performance: 301.605 ns/day 0.080 hours/ns 34.908 steps/s 2023-02-14 14:38:05,712 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 161.08 -9611.8 17655 -27267 -27267 0.59154 0.58565 -0.11789 25841 2023-02-14 14:38:07,752 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020375 Performance: 301.628 ns/day 0.080 hours/ns 34.911 steps/s 2023-02-14 14:38:08,382 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 159.08 -9898.8 17435 -27334 -27334 0.5923 0.58521 -0.1185 25870 2023-02-14 14:38:10,494 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020290 Performance: 301.642 ns/day 0.080 hours/ns 34.912 steps/s 2023-02-14 14:38:11,226 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 160.48 -9654.4 17589 -27243 -27243 0.59307 0.5847 -0.11726 25877 2023-02-14 14:38:13,257 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020333 Performance: 301.654 ns/day 0.080 hours/ns 34.914 steps/s 2023-02-14 14:38:13,832 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 158.99 -9885 17426 -27311 -27311 0.59481 0.58601 -0.1177 25916 2023-02-14 14:38:15,911 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020397 Performance: 301.678 ns/day 0.080 hours/ns 34.916 steps/s 2023-02-14 14:38:16,940 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 160.87 -9591.7 17632 -27223 -27223 0.59481 0.58636 -0.11863 25956 2023-02-14 14:38:19,001 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.020354 Performance: 301.652 ns/day 0.080 hours/ns 34.913 steps/s 2023-02-14 14:38:19,378 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 156.2 -10184 17120 -27303 -27303 0.59584 0.58689 -0.1191 25945 2023-02-14 14:38:21,657 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.020499 Performance: 301.676 ns/day 0.080 hours/ns 34.916 steps/s 2023-02-14 14:38:22,309 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 159.09 -9811.5 17436 -27248 -27248 0.59699 0.58819 -0.11844 25964 2023-02-14 14:38:24,326 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.020362 Performance: 301.698 ns/day 0.080 hours/ns 34.919 steps/s 2023-02-14 14:38:24,957 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 158.91 -9851.1 17417 -27268 -27268 0.59862 0.58883 -0.11932 26017 2023-02-14 14:38:27,021 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.020349 Performance: 301.717 ns/day 0.080 hours/ns 34.921 steps/s 2023-02-14 14:38:27,711 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 158.89 -9923.6 17414 -27338 -27338 0.59876 0.58921 -0.11968 26045 2023-02-14 14:38:29,722 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020441 Performance: 301.735 ns/day 0.080 hours/ns 34.923 steps/s 2023-02-14 14:38:30,225 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 159.06 -9704.5 17433 -27138 -27138 0.5985 0.59094 -0.12115 26073 2023-02-14 14:38:32,412 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020278 Performance: 301.755 ns/day 0.080 hours/ns 34.925 steps/s 2023-02-14 14:38:33,085 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 161.34 -9613.1 17683 -27296 -27296 0.59879 0.59089 -0.12109 26096 2023-02-14 14:38:35,123 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020359 Performance: 301.772 ns/day 0.080 hours/ns 34.927 steps/s 2023-02-14 14:38:35,596 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 158.02 -9890.1 17319 -27209 -27209 0.59897 0.5914 -0.12117 26142 2023-02-14 14:38:37,807 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.020320 Performance: 301.792 ns/day 0.080 hours/ns 34.930 steps/s 2023-02-14 14:38:38,464 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 159.99 -9681.3 17536 -27217 -27217 0.6001 0.59207 -0.12043 26179 2023-02-14 14:38:40,487 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020477 Performance: 301.813 ns/day 0.080 hours/ns 34.932 steps/s 2023-02-14 14:38:41,030 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 159.3 -9725.2 17459 -27184 -27184 0.59953 0.59207 -0.12119 26194 2023-02-14 14:38:43,154 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020502 Performance: 301.835 ns/day 0.080 hours/ns 34.935 steps/s 2023-02-14 14:38:43,818 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93400 9340 161.57 -9510.1 17708 -27218 -27218 0.60159 0.5918 -0.12058 26233 2023-02-14 14:38:45,831 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020229 Performance: 301.856 ns/day 0.080 hours/ns 34.937 steps/s 2023-02-14 14:38:46,592 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 161.18 -9547.8 17665 -27213 -27213 0.60373 0.59241 -0.12117 26287 2023-02-14 14:38:48,631 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.020473 Performance: 301.863 ns/day 0.080 hours/ns 34.938 steps/s 2023-02-14 14:38:49,366 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 157.42 -10134 17253 -27388 -27388 0.60548 0.59469 -0.12239 26328 2023-02-14 14:38:51,384 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.020240 Performance: 301.875 ns/day 0.080 hours/ns 34.939 steps/s 2023-02-14 14:38:51,774 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 160.33 -9599 17572 -27171 -27171 0.60601 0.59577 -0.12205 26347 2023-02-14 14:38:54,051 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020347 Performance: 301.897 ns/day 0.079 hours/ns 34.942 steps/s 2023-02-14 14:38:54,935 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 160.02 -9552.4 17538 -27090 -27090 0.60732 0.59592 -0.12166 26393 2023-02-14 14:38:56,972 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.021808 Performance: 301.891 ns/day 0.079 hours/ns 34.941 steps/s 2023-02-14 14:38:57,621 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 160.63 -9560.2 17605 -27165 -27165 0.60822 0.59544 -0.12147 26426 2023-02-14 14:38:59,663 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.020380 Performance: 301.910 ns/day 0.079 hours/ns 34.943 steps/s 2023-02-14 14:39:00,592 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 161.31 -9724 17680 -27404 -27404 0.60838 0.59645 -0.121 26427 2023-02-14 14:39:02,833 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020421 Performance: 301.875 ns/day 0.080 hours/ns 34.939 steps/s 2023-02-14 14:39:03,522 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 160.33 -9645.5 17572 -27218 -27218 0.60809 0.5955 -0.12107 26455 2023-02-14 14:39:05,581 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020408 Performance: 301.888 ns/day 0.079 hours/ns 34.941 steps/s 2023-02-14 14:39:06,387 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 160.27 -9790.5 17566 -27356 -27356 0.60868 0.59634 -0.12027 26475 2023-02-14 14:39:08,438 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020432 Performance: 301.889 ns/day 0.079 hours/ns 34.941 steps/s 2023-02-14 14:39:09,335 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 159.24 -9833.4 17453 -27286 -27286 0.60956 0.59662 -0.12001 26503 2023-02-14 14:39:11,365 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.020576 Performance: 301.881 ns/day 0.080 hours/ns 34.940 steps/s 2023-02-14 14:39:12,013 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94400 9440 157.19 -9988.3 17228 -27216 -27216 0.61028 0.59647 -0.11988 26561 2023-02-14 14:39:14,189 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020480 Performance: 301.886 ns/day 0.080 hours/ns 34.940 steps/s 2023-02-14 14:39:14,780 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 160.02 -9691.6 17539 -27230 -27230 0.61036 0.5976 -0.12051 26604 2023-02-14 14:39:16,921 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.021944 Performance: 301.900 ns/day 0.079 hours/ns 34.942 steps/s 2023-02-14 14:39:17,477 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 160.75 -9779 17618 -27397 -27397 0.61203 0.59933 -0.12305 26626 2023-02-14 14:39:19,621 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020311 Performance: 301.918 ns/day 0.079 hours/ns 34.944 steps/s 2023-02-14 14:39:20,298 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 160.5 -9682.7 17591 -27274 -27274 0.61129 0.60066 -0.12123 26644 2023-02-14 14:39:22,364 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.020455 Performance: 301.931 ns/day 0.079 hours/ns 34.946 steps/s 2023-02-14 14:39:23,068 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 160.77 -9361.5 17620 -26982 -26982 0.61085 0.60224 -0.12115 26646 2023-02-14 14:39:25,088 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.020422 Performance: 301.947 ns/day 0.079 hours/ns 34.948 steps/s 2023-02-14 14:39:25,593 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 160.18 -9734.2 17556 -27290 -27290 0.6111 0.60374 -0.11978 26679 2023-02-14 14:39:27,929 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020433 Performance: 301.949 ns/day 0.079 hours/ns 34.948 steps/s 2023-02-14 14:39:28,463 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 159.34 -9778.3 17464 -27243 -27243 0.61112 0.60384 -0.11974 26689 2023-02-14 14:39:30,629 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.020300 Performance: 301.967 ns/day 0.079 hours/ns 34.950 steps/s 2023-02-14 14:39:31,339 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 157.73 -10005 17288 -27293 -27293 0.61116 0.60425 -0.11945 26746 2023-02-14 14:39:33,379 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020394 Performance: 301.979 ns/day 0.079 hours/ns 34.951 steps/s 2023-02-14 14:39:34,055 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 159.88 -9692.6 17523 -27216 -27216 0.61122 0.60522 -0.11731 26786 2023-02-14 14:39:36,118 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.020317 Performance: 301.993 ns/day 0.079 hours/ns 34.953 steps/s 2023-02-14 14:39:36,847 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 161.04 -9609.2 17650 -27259 -27259 0.61306 0.60512 -0.11769 26790 2023-02-14 14:39:38,871 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020417 Performance: 302.005 ns/day 0.079 hours/ns 34.954 steps/s 2023-02-14 14:39:39,340 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 158.82 -9599.4 17406 -27006 -27006 0.61337 0.60424 -0.11664 26867 2023-02-14 14:39:41,614 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020496 Performance: 302.018 ns/day 0.079 hours/ns 34.956 steps/s 2023-02-14 14:39:42,248 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 159.24 -9823.5 17452 -27276 -27276 0.61314 0.60499 -0.11742 26901 2023-02-14 14:39:44,429 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020381 Performance: 302.023 ns/day 0.079 hours/ns 34.956 steps/s 2023-02-14 14:39:45,074 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 160.69 -9535.1 17612 -27147 -27147 0.61432 0.60522 -0.11818 26894 2023-02-14 14:39:47,144 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020371 Performance: 302.039 ns/day 0.079 hours/ns 34.958 steps/s 2023-02-14 14:39:47,733 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 159.24 -9602.5 17453 -27055 -27055 0.61459 0.60571 -0.11814 26921 2023-02-14 14:39:49,941 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020408 Performance: 302.046 ns/day 0.079 hours/ns 34.959 steps/s 2023-02-14 14:39:50,615 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 159.65 -9733.5 17497 -27231 -27231 0.6152 0.60516 -0.11774 26958 2023-02-14 14:39:52,639 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020462 Performance: 302.064 ns/day 0.079 hours/ns 34.961 steps/s 2023-02-14 14:39:53,514 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 160.21 -9874.3 17559 -27433 -27433 0.61569 0.60651 -0.11752 26955 2023-02-14 14:39:55,544 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020425 Performance: 302.059 ns/day 0.079 hours/ns 34.961 steps/s 2023-02-14 14:39:56,213 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 159.8 -9519.7 17514 -27034 -27034 0.61626 0.60782 -0.11825 26993 2023-02-14 14:39:58,253 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.020424 Performance: 302.075 ns/day 0.079 hours/ns 34.962 steps/s 2023-02-14 14:39:58,880 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 159.61 -9635.7 17494 -27130 -27130 0.61683 0.60826 -0.11884 27034 2023-02-14 14:40:00,922 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020405 Performance: 302.096 ns/day 0.079 hours/ns 34.965 steps/s 2023-02-14 14:40:01,693 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 160.65 -9585.4 17608 -27193 -27193 0.61735 0.61043 -0.11877 27086 2023-02-14 14:40:03,777 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.020444 Performance: 302.097 ns/day 0.079 hours/ns 34.965 steps/s 2023-02-14 14:40:04,336 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 162.51 -9475.2 17811 -27286 -27286 0.61871 0.61078 -0.12118 27098 2023-02-14 14:40:06,472 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020331 Performance: 302.115 ns/day 0.079 hours/ns 34.967 steps/s 2023-02-14 14:40:07,779 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 159.74 -9666.7 17507 -27174 -27174 0.61957 0.612 -0.12107 27113 2023-02-14 14:40:10,084 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020494 Performance: 302.033 ns/day 0.079 hours/ns 34.957 steps/s 2023-02-14 14:40:10,707 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 160.13 -9718.9 17550 -27269 -27269 0.61946 0.61188 -0.1205 27122 2023-02-14 14:40:12,749 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020346 Performance: 302.054 ns/day 0.079 hours/ns 34.960 steps/s 2023-02-14 14:40:13,409 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 160.65 -9588.4 17607 -27196 -27196 0.61986 0.61215 -0.12149 27155 2023-02-14 14:40:15,616 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020358 Performance: 302.053 ns/day 0.079 hours/ns 34.960 steps/s 2023-02-14 14:40:16,150 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 159.74 -9842.1 17508 -27350 -27350 0.62007 0.6123 -0.12144 27179 2023-02-14 14:40:18,369 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.020221 Performance: 302.065 ns/day 0.079 hours/ns 34.961 steps/s 2023-02-14 14:40:19,043 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 159.95 -9779.6 17530 -27310 -27310 0.62065 0.61344 -0.12149 27210 2023-02-14 14:40:21,095 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020496 Performance: 302.080 ns/day 0.079 hours/ns 34.963 steps/s 2023-02-14 14:40:21,621 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 159.87 -9751.8 17522 -27274 -27274 0.6216 0.61417 -0.12281 27240 2023-02-14 14:40:23,767 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020533 Performance: 302.100 ns/day 0.079 hours/ns 34.965 steps/s 2023-02-14 14:40:24,456 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 157.32 -10038 17242 -27281 -27281 0.62167 0.616 -0.12156 27258 2023-02-14 14:40:26,474 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.020542 Performance: 302.117 ns/day 0.079 hours/ns 34.967 steps/s 2023-02-14 14:40:27,151 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 9710 161.19 -9397.5 17666 -27064 -27064 0.6232 0.61623 -0.1219 27296 2023-02-14 14:40:29,241 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020313 Performance: 302.127 ns/day 0.079 hours/ns 34.968 steps/s 2023-02-14 14:40:29,887 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 157.12 -9884 17220 -27104 -27104 0.62402 0.61772 -0.12222 27306 2023-02-14 14:40:31,915 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020280 Performance: 302.147 ns/day 0.079 hours/ns 34.971 steps/s 2023-02-14 14:40:32,548 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 157.84 -9912.1 17300 -27212 -27212 0.62495 0.61908 -0.12184 27382 2023-02-14 14:40:34,568 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.020467 Performance: 302.170 ns/day 0.079 hours/ns 34.973 steps/s 2023-02-14 14:40:35,244 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 158.02 -9996.5 17319 -27316 -27316 0.62507 0.62059 -0.12264 27383 2023-02-14 14:40:37,298 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020440 Performance: 302.184 ns/day 0.079 hours/ns 34.975 steps/s 2023-02-14 14:40:37,999 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 158.57 -9890.2 17379 -27270 -27270 0.6248 0.6208 -0.12256 27434 2023-02-14 14:40:40,072 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020551 Performance: 302.193 ns/day 0.079 hours/ns 34.976 steps/s 2023-02-14 14:40:40,532 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 159.01 -9674.5 17428 -27102 -27102 0.62565 0.62061 -0.12363 27473 2023-02-14 14:40:42,830 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020320 Performance: 302.204 ns/day 0.079 hours/ns 34.977 steps/s 2023-02-14 14:40:43,722 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 159.41 -9888.4 17471 -27360 -27360 0.62703 0.62211 -0.1229 27481 2023-02-14 14:40:45,743 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020390 Performance: 302.198 ns/day 0.079 hours/ns 34.977 steps/s 2023-02-14 14:40:46,445 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 160.8 -9524.9 17624 -27149 -27149 0.62899 0.62168 -0.12424 27520 2023-02-14 14:40:48,493 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.020237 Performance: 302.210 ns/day 0.079 hours/ns 34.978 steps/s 2023-02-14 14:40:49,171 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 159.41 -9849.7 17471 -27321 -27321 0.62845 0.62217 -0.12473 27556 2023-02-14 14:40:51,195 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020403 Performance: 302.227 ns/day 0.079 hours/ns 34.980 steps/s 2023-02-14 14:40:51,813 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 160.06 -9907.7 17543 -27451 -27451 0.6287 0.62171 -0.12525 27588 2023-02-14 14:40:53,981 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.020253 Performance: 302.235 ns/day 0.079 hours/ns 34.981 steps/s 2023-02-14 14:40:54,500 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 161.75 -9603.7 17728 -27332 -27332 0.63002 0.6211 -0.12361 27612 2023-02-14 14:40:56,680 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020241 Performance: 302.252 ns/day 0.079 hours/ns 34.983 steps/s 2023-02-14 14:40:57,398 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 161.83 -9603.2 17736 -27340 -27340 0.6323 0.61995 -0.12344 27663 2023-02-14 14:40:59,418 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020453 Performance: 302.265 ns/day 0.079 hours/ns 34.984 steps/s 2023-02-14 14:41:00,141 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 160.64 -9594.4 17606 -27200 -27200 0.63318 0.61977 -0.12374 27707 2023-02-14 14:41:02,172 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.020391 Performance: 302.276 ns/day 0.079 hours/ns 34.986 steps/s 2023-02-14 14:41:02,760 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 160.2 -9684.6 17558 -27242 -27242 0.63194 0.62164 -0.12298 27735 2023-02-14 14:41:04,925 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.020299 Performance: 302.287 ns/day 0.079 hours/ns 34.987 steps/s 2023-02-14 14:41:05,437 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 159.77 -9679 17511 -27190 -27190 0.63356 0.62244 -0.12343 27760 2023-02-14 14:41:07,864 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.020486 Performance: 302.279 ns/day 0.079 hours/ns 34.986 steps/s 2023-02-14 14:41:08,436 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 159.91 -9543.4 17526 -27070 -27070 0.63524 0.62369 -0.12492 27763 2023-02-14 14:41:11,628 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.020446 Performance: 302.182 ns/day 0.079 hours/ns 34.975 steps/s 2023-02-14 14:41:11,996 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 160.83 -9465.6 17627 -27092 -27092 0.6347 0.62506 -0.1236 27812 2023-02-14 14:41:14,122 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.020483 Performance: 302.221 ns/day 0.079 hours/ns 34.979 steps/s 2023-02-14 14:41:14,809 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 160.9 -9652.8 17634 -27287 -27287 0.63615 0.62689 -0.12461 27863 2023-02-14 14:41:16,834 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.021667 Performance: 302.236 ns/day 0.079 hours/ns 34.981 steps/s 2023-02-14 14:41:17,516 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 159.1 -9688.8 17437 -27126 -27126 0.63729 0.628 -0.12477 27890 2023-02-14 14:41:19,713 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.020605 Performance: 302.234 ns/day 0.079 hours/ns 34.981 steps/s 2023-02-14 14:41:20,330 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 159.03 -9812.4 17430 -27242 -27242 0.63815 0.62943 -0.12585 27919 2023-02-14 14:41:22,436 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.020414 Performance: 302.249 ns/day 0.079 hours/ns 34.982 steps/s 2023-02-14 14:41:23,210 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 158.23 -9928.1 17342 -27270 -27270 0.63964 0.62913 -0.12616 27962 2023-02-14 14:41:25,238 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.020280 Performance: 302.255 ns/day 0.079 hours/ns 34.983 steps/s 2023-02-14 14:41:25,914 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 161.2 -9479.5 17668 -27148 -27148 0.63994 0.62918 -0.12652 27980 2023-02-14 14:41:28,041 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.020422 Performance: 302.261 ns/day 0.079 hours/ns 34.984 steps/s 2023-02-14 14:41:28,675 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 160.13 -9861 17551 -27412 -27412 0.64166 0.63104 -0.12747 27997 2023-02-14 14:41:30,790 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.020215 Performance: 302.272 ns/day 0.079 hours/ns 34.985 steps/s 2023-02-14 14:41:31,400 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 161.06 -9495 17652 -27147 -27147 0.64141 0.63202 -0.12719 28048 2023-02-14 14:41:33,502 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.020365 Performance: 302.288 ns/day 0.079 hours/ns 34.987 steps/s 2023-02-14 14:41:33,919 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 160.09 -9874.1 17546 -27420 -27420 0.64247 0.6312 -0.12843 28073 2023-02-14 14:41:36,218 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.020382 Performance: 302.303 ns/day 0.079 hours/ns 34.989 steps/s 2023-02-14 14:41:36,852 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 161.29 -9599.1 17678 -27277 -27277 0.64288 0.63185 -0.1281 28123 2023-02-14 14:41:38,908 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.020370 Performance: 302.321 ns/day 0.079 hours/ns 34.991 steps/s 2023-02-14 14:41:39,605 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 159 -9826.5 17427 -27253 -27253 0.64351 0.63386 -0.12792 28119 2023-02-14 14:41:41,674 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.020136 Performance: 302.330 ns/day 0.079 hours/ns 34.992 steps/s 2023-02-14 14:41:42,482 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 159.57 -9566.3 17489 -27056 -27056 0.64373 0.63333 -0.12745 28149 2023-02-14 14:41:44,514 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.020382 Performance: 302.332 ns/day 0.079 hours/ns 34.992 steps/s 2023-02-14 14:41:45,378 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 161.61 -9502.3 17713 -27215 -27215 0.64376 0.63406 -0.12733 28165 2023-02-14 14:41:47,430 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.020316 Performance: 302.326 ns/day 0.079 hours/ns 34.991 steps/s 2023-02-14 14:41:48,117 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 160.03 -9509 17540 -27049 -27049 0.64377 0.63602 -0.12829 28217 2023-02-14 14:41:48,118 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:47:40.884239 Setup time: 00:00:02.326617 MD loop time: 00:47:38.557622