2023-02-14 16:16:45,211 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 16:16:45,212 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.41/T=110/config.tomli as .toml 2023-02-14 16:16:45,228 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.41/T=110/config.tomli as .toml file 2023-02-14 16:16:45,229 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/559024/out_tempseries_test/a=6.41/T=110/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: 110 target_temperature: 110 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=110/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=110/config.tomli out_tempseries_test/a=6.41/T=110/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.41/T=110 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-14 16:16:45,469 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-14 16:16:45,483 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 12056.136334241999, actual kinetic energy generated: 12056.135683728218 2023-02-14 16:16:45,895 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-14 16:16:47,247 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 110 -26846 12056 -38902 -38902 -0.00076195 0.00027621 -0.00053336 -2.8573e-05 2023-02-14 16:16:47,247 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-14 16:16:49,296 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020490 Performance: 425.809 ns/day 0.056 hours/ns 49.283 steps/s 2023-02-14 16:16:49,760 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 10 108.63 -18449 11906 -30355 -30355 -0.0032002 0.0015144 0.00011429 46.594 2023-02-14 16:16:52,039 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.020472 Performance: 362.410 ns/day 0.066 hours/ns 41.946 steps/s 2023-02-14 16:16:52,438 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 20 110.79 -18949 12143 -31091 -31091 -0.0025335 0.0020763 0.00054289 60.532 2023-02-14 16:16:54,696 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.021916 Performance: 349.107 ns/day 0.069 hours/ns 40.406 steps/s 2023-02-14 16:16:55,264 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 30 110.34 -19720 12094 -31813 -31813 -0.0013834 0.0015239 0.00067623 77.257 2023-02-14 16:16:57,289 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020358 Performance: 344.997 ns/day 0.070 hours/ns 39.930 steps/s 2023-02-14 16:16:57,726 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 40 108.76 -20662 11920 -32582 -32582 -0.00068575 0.0025335 9.5243e-05 94.58 2023-02-14 16:16:59,926 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.020396 Performance: 341.404 ns/day 0.070 hours/ns 39.514 steps/s 2023-02-14 16:17:00,589 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 50 109.07 -21188 11954 -33142 -33142 2.3811e-05 0.0048003 -0.00089529 110.35 2023-02-14 16:17:02,605 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.020203 Performance: 338.103 ns/day 0.071 hours/ns 39.132 steps/s 2023-02-14 16:17:02,920 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 60 109.34 -21528 11984 -33512 -33512 0.00012382 0.0054098 0.00025716 126.22 2023-02-14 16:17:05,222 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.020556 Performance: 336.938 ns/day 0.071 hours/ns 38.997 steps/s 2023-02-14 16:17:05,767 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 70 110.15 -21408 12072 -33481 -33481 0.00087624 0.0060575 -0.00080005 162.86 2023-02-14 16:17:07,805 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020416 Performance: 336.632 ns/day 0.071 hours/ns 38.962 steps/s 2023-02-14 16:17:08,372 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 80 110.24 -21279 12082 -33362 -33362 0.0011429 0.0069337 -0.0025906 203.76 2023-02-14 16:17:10,399 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.020402 Performance: 336.245 ns/day 0.071 hours/ns 38.917 steps/s 2023-02-14 16:17:10,908 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 90 111.26 -21423 12195 -33618 -33618 0.00087624 0.0085529 -0.0022096 234.81 2023-02-14 16:17:12,959 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020456 Performance: 336.370 ns/day 0.071 hours/ns 38.932 steps/s 2023-02-14 16:17:13,498 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 100 109.37 -21428 11987 -33415 -33415 0.0018287 0.0093529 -0.0025525 281.84 2023-02-14 16:17:15,604 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020448 Performance: 335.464 ns/day 0.072 hours/ns 38.827 steps/s 2023-02-14 16:17:16,133 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 110 110.72 -21304 12135 -33439 -33439 0.0029525 0.012305 -0.0019811 323.97 2023-02-14 16:17:18,360 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020393 Performance: 333.510 ns/day 0.072 hours/ns 38.601 steps/s 2023-02-14 16:17:18,903 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 120 110.27 -21315 12085 -33401 -33401 0.0032764 0.012686 -0.0017906 352.36 2023-02-14 16:17:20,929 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020592 Performance: 333.725 ns/day 0.072 hours/ns 38.626 steps/s 2023-02-14 16:17:21,441 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 130 111.14 -21293 12181 -33474 -33474 0.0049146 0.012896 -0.0016001 362.01 2023-02-14 16:17:23,463 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.020341 Performance: 334.237 ns/day 0.072 hours/ns 38.685 steps/s 2023-02-14 16:17:24,082 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 140 109.56 -21408 12007 -33416 -33416 0.004505 0.013448 -0.001562 400.15 2023-02-14 16:17:26,146 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020444 Performance: 333.388 ns/day 0.072 hours/ns 38.587 steps/s 2023-02-14 16:17:26,746 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 150 111.78 -21169 12251 -33420 -33420 0.0057337 0.014248 -0.0013715 413.77 2023-02-14 16:17:28,817 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020268 Performance: 332.754 ns/day 0.072 hours/ns 38.513 steps/s 2023-02-14 16:17:29,229 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 160 109.84 -21451 12039 -33489 -33489 0.0062099 0.015801 -0.0020001 465.39 2023-02-14 16:17:31,513 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020487 Performance: 332.007 ns/day 0.072 hours/ns 38.427 steps/s 2023-02-14 16:17:32,348 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 170 109.13 -21585 11960 -33545 -33545 0.0062456 0.016915 -0.0022477 482.82 2023-02-14 16:17:34,391 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020285 Performance: 330.067 ns/day 0.073 hours/ns 38.202 steps/s 2023-02-14 16:17:34,775 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 180 109.66 -21618 12019 -33637 -33637 0.0064004 0.017182 -0.0023716 543.25 2023-02-14 16:17:36,995 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020416 Performance: 330.157 ns/day 0.073 hours/ns 38.213 steps/s 2023-02-14 16:17:37,288 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 190 109.77 -21740 12030 -33771 -33771 0.0065527 0.01893 -0.0025144 546.27 2023-02-14 16:17:39,591 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.020500 Performance: 330.288 ns/day 0.073 hours/ns 38.228 steps/s 2023-02-14 16:17:40,161 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 200 109.04 -21842 11951 -33793 -33793 0.0076385 0.020992 -0.0022382 581.56 2023-02-14 16:17:42,200 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020416 Performance: 330.329 ns/day 0.073 hours/ns 38.232 steps/s 2023-02-14 16:17:42,624 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 210 111.93 -21593 12268 -33861 -33861 0.0086672 0.021477 -0.001581 620.31 2023-02-14 16:17:44,783 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020498 Performance: 330.515 ns/day 0.073 hours/ns 38.254 steps/s 2023-02-14 16:17:45,308 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 220 111.43 -21699 12213 -33912 -33912 0.010105 0.022439 -0.0013715 637.94 2023-02-14 16:17:47,382 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.020348 Performance: 330.602 ns/day 0.073 hours/ns 38.264 steps/s 2023-02-14 16:17:47,957 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 230 111.23 -21456 12191 -33646 -33646 0.012153 0.023354 -8.5719e-05 696.69 2023-02-14 16:17:49,994 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.020505 Performance: 330.610 ns/day 0.073 hours/ns 38.265 steps/s 2023-02-14 16:17:50,593 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 240 108.83 -21648 11927 -33575 -33575 0.012915 0.024401 -0.00030478 753.74 2023-02-14 16:17:52,620 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020568 Performance: 330.544 ns/day 0.073 hours/ns 38.257 steps/s 2023-02-14 16:17:53,078 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 250 110.08 -21633 12065 -33698 -33698 0.01322 0.024763 -0.0012191 773.98 2023-02-14 16:17:55,211 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020601 Performance: 330.654 ns/day 0.073 hours/ns 38.270 steps/s 2023-02-14 16:17:55,789 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 260 108.94 -21776 11940 -33716 -33716 0.015068 0.025049 -0.0013334 815.39 2023-02-14 16:17:57,818 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.020301 Performance: 330.683 ns/day 0.073 hours/ns 38.274 steps/s 2023-02-14 16:17:58,314 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 270 110.27 -21789 12086 -33875 -33875 0.016444 0.026687 -0.0016572 826.45 2023-02-14 16:18:00,499 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.020392 Performance: 330.373 ns/day 0.073 hours/ns 38.238 steps/s 2023-02-14 16:18:01,129 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 280 110.72 -21745 12135 -33881 -33881 0.016763 0.026401 -0.0021335 865.13 2023-02-14 16:18:03,171 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020465 Performance: 330.130 ns/day 0.073 hours/ns 38.209 steps/s 2023-02-14 16:18:03,490 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 290 109.56 -21620 12008 -33628 -33628 0.018668 0.028373 -0.0022287 912.46 2023-02-14 16:18:05,793 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.020520 Performance: 330.107 ns/day 0.073 hours/ns 38.207 steps/s 2023-02-14 16:18:06,368 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 300 110.86 -21732 12151 -33883 -33883 0.020287 0.028421 -0.0028954 933.94 2023-02-14 16:18:08,402 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020470 Performance: 330.143 ns/day 0.073 hours/ns 38.211 steps/s 2023-02-14 16:18:08,986 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 310 109.91 -21804 12046 -33850 -33850 0.020877 0.029278 -0.0024763 964.5 2023-02-14 16:18:11,011 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.020291 Performance: 330.172 ns/day 0.073 hours/ns 38.214 steps/s 2023-02-14 16:18:11,550 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 320 108.97 -21866 11943 -33809 -33809 0.021601 0.028316 -0.0027049 982.46 2023-02-14 16:18:13,581 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020426 Performance: 330.352 ns/day 0.073 hours/ns 38.235 steps/s 2023-02-14 16:18:14,030 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 330 110.25 -21630 12084 -33714 -33714 0.021773 0.028421 -0.0031716 1020.2 2023-02-14 16:18:16,172 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.020598 Performance: 330.444 ns/day 0.073 hours/ns 38.246 steps/s 2023-02-14 16:18:16,581 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 340 109.41 -21632 11992 -33624 -33624 0.022611 0.027983 -0.0036288 1062.7 2023-02-14 16:18:18,763 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.020412 Performance: 330.527 ns/day 0.073 hours/ns 38.255 steps/s 2023-02-14 16:18:19,270 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 350 111.43 -21625 12213 -33838 -33838 0.023125 0.029087 -0.0038859 1096.3 2023-02-14 16:18:21,334 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020368 Performance: 330.679 ns/day 0.073 hours/ns 38.273 steps/s 2023-02-14 16:18:21,987 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 360 111.22 -21619 12190 -33809 -33809 0.023958 0.028783 -0.0047241 1138.8 2023-02-14 16:18:24,061 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020561 Performance: 330.289 ns/day 0.073 hours/ns 38.228 steps/s 2023-02-14 16:18:24,596 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 370 109.83 -21884 12037 -33922 -33922 0.024249 0.03063 -0.0051717 1175.2 2023-02-14 16:18:26,657 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.020423 Performance: 330.354 ns/day 0.073 hours/ns 38.235 steps/s 2023-02-14 16:18:27,380 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 380 111 -21353 12166 -33519 -33519 0.023982 0.032135 -0.005867 1224.7 2023-02-14 16:18:29,426 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.020450 Performance: 329.860 ns/day 0.073 hours/ns 38.178 steps/s 2023-02-14 16:18:29,828 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 390 109.87 -21658 12042 -33700 -33700 0.024954 0.033145 -0.0060003 1266.6 2023-02-14 16:18:31,990 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020359 Performance: 330.033 ns/day 0.073 hours/ns 38.198 steps/s 2023-02-14 16:18:32,396 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 400 109.62 -21929 12015 -33944 -33944 0.025563 0.033478 -0.006667 1270.2 2023-02-14 16:18:34,685 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.022082 Performance: 329.796 ns/day 0.073 hours/ns 38.171 steps/s 2023-02-14 16:18:35,238 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 410 109.74 -21910 12028 -33938 -33938 0.025125 0.035773 -0.0069147 1327.2 2023-02-14 16:18:37,264 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020445 Performance: 329.918 ns/day 0.073 hours/ns 38.185 steps/s 2023-02-14 16:18:37,840 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 420 109.55 -21653 12007 -33659 -33659 0.024744 0.036726 -0.0076576 1350 2023-02-14 16:18:40,034 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020442 Performance: 329.476 ns/day 0.073 hours/ns 38.134 steps/s 2023-02-14 16:18:41,102 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 430 109.21 -21662 11970 -33632 -33632 0.026059 0.037907 -0.0078481 1382.1 2023-02-14 16:18:43,251 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020514 Performance: 327.788 ns/day 0.073 hours/ns 37.938 steps/s 2023-02-14 16:18:44,344 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 440 109.01 -21718 11948 -33666 -33666 0.028535 0.039621 -0.0068575 1428.9 2023-02-14 16:18:46,420 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020493 Performance: 326.321 ns/day 0.074 hours/ns 37.769 steps/s 2023-02-14 16:18:47,269 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 450 111.35 -21639 12204 -33843 -33843 0.029678 0.039945 -0.0077909 1459.5 2023-02-14 16:18:49,434 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020486 Performance: 325.342 ns/day 0.074 hours/ns 37.655 steps/s 2023-02-14 16:18:49,809 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 460 108.67 -21960 11911 -33871 -33871 0.032078 0.040345 -0.0068194 1510.8 2023-02-14 16:18:52,017 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020538 Performance: 325.532 ns/day 0.074 hours/ns 37.677 steps/s 2023-02-14 16:18:52,511 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 470 109.94 -21727 12050 -33777 -33777 0.032992 0.041907 -0.0064004 1529.1 2023-02-14 16:18:54,659 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.021826 Performance: 325.562 ns/day 0.074 hours/ns 37.681 steps/s 2023-02-14 16:18:55,719 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 480 109.06 -21700 11953 -33653 -33653 0.032649 0.043926 -0.0056003 1560.6 2023-02-14 16:18:57,762 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020404 Performance: 324.442 ns/day 0.074 hours/ns 37.551 steps/s 2023-02-14 16:18:58,241 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 490 109.89 -21764 12044 -33809 -33809 0.035259 0.043888 -0.0046288 1604.2 2023-02-14 16:19:00,379 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.020398 Performance: 324.555 ns/day 0.074 hours/ns 37.564 steps/s 2023-02-14 16:19:00,845 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 500 111.41 -21694 12210 -33904 -33904 0.036307 0.044888 -0.0055336 1647.6 2023-02-14 16:19:03,016 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020402 Performance: 324.615 ns/day 0.074 hours/ns 37.571 steps/s 2023-02-14 16:19:03,504 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 510 108.91 -22035 11936 -33971 -33971 0.037564 0.046603 -0.005486 1654.3 2023-02-14 16:19:05,682 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020313 Performance: 324.605 ns/day 0.074 hours/ns 37.570 steps/s 2023-02-14 16:19:06,322 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 520 109.9 -21666 12045 -33712 -33712 0.038212 0.046193 -0.006048 1693.1 2023-02-14 16:19:08,385 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020716 Performance: 324.509 ns/day 0.074 hours/ns 37.559 steps/s 2023-02-14 16:19:08,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 530 110.5 -21624 12111 -33735 -33735 0.040688 0.046555 -0.0059051 1740.6 2023-02-14 16:19:11,008 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020304 Performance: 324.599 ns/day 0.074 hours/ns 37.569 steps/s 2023-02-14 16:19:12,139 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 540 109.72 -22003 12025 -34028 -34028 0.042269 0.045984 -0.0066289 1758.9 2023-02-14 16:19:14,224 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020476 Performance: 323.375 ns/day 0.074 hours/ns 37.428 steps/s 2023-02-14 16:19:14,781 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 550 110.99 -21701 12165 -33866 -33866 0.043755 0.046403 -0.0060003 1797.9 2023-02-14 16:19:16,857 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020620 Performance: 323.458 ns/day 0.074 hours/ns 37.437 steps/s 2023-02-14 16:19:17,583 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 560 110.21 -21750 12079 -33829 -33829 0.043888 0.04865 -0.0067051 1828.9 2023-02-14 16:19:19,859 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.021628 Performance: 322.758 ns/day 0.074 hours/ns 37.356 steps/s 2023-02-14 16:19:20,328 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 570 110.01 -21670 12057 -33728 -33728 0.046212 0.049393 -0.0067242 1856 2023-02-14 16:19:22,470 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020602 Performance: 322.894 ns/day 0.074 hours/ns 37.372 steps/s 2023-02-14 16:19:22,839 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 580 110.9 -21475 12154 -33629 -33629 0.047088 0.049946 -0.0061146 1884.2 2023-02-14 16:19:25,070 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.020501 Performance: 323.049 ns/day 0.074 hours/ns 37.390 steps/s 2023-02-14 16:19:25,704 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 590 110.23 -21687 12081 -33769 -33769 0.047622 0.050403 -0.0058289 1911.1 2023-02-14 16:19:27,734 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.020435 Performance: 323.070 ns/day 0.074 hours/ns 37.392 steps/s 2023-02-14 16:19:28,199 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 600 109.21 -21786 11969 -33755 -33755 0.047641 0.051031 -0.0063051 1990.7 2023-02-14 16:19:30,368 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020413 Performance: 323.150 ns/day 0.074 hours/ns 37.402 steps/s 2023-02-14 16:19:30,842 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 610 111.59 -21551 12230 -33781 -33781 0.04886 0.050974 -0.0059813 1991.3 2023-02-14 16:19:32,989 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020588 Performance: 323.254 ns/day 0.074 hours/ns 37.414 steps/s 2023-02-14 16:19:33,564 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 620 110.88 -21584 12153 -33737 -33737 0.050598 0.052289 -0.0068194 2034 2023-02-14 16:19:35,638 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020478 Performance: 323.298 ns/day 0.074 hours/ns 37.419 steps/s 2023-02-14 16:19:36,077 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 630 112.47 -21503 12327 -33830 -33830 0.051527 0.053489 -0.0068671 2055.5 2023-02-14 16:19:38,278 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.020491 Performance: 323.361 ns/day 0.074 hours/ns 37.426 steps/s 2023-02-14 16:19:38,823 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 640 109.62 -21838 12014 -33852 -33852 0.053298 0.053908 -0.0071052 2084 2023-02-14 16:19:40,871 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.020375 Performance: 323.507 ns/day 0.074 hours/ns 37.443 steps/s 2023-02-14 16:19:41,236 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 650 109.94 -21574 12050 -33624 -33624 0.054374 0.055798 -0.0067432 2131.3 2023-02-14 16:19:43,483 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.020471 Performance: 323.614 ns/day 0.074 hours/ns 37.455 steps/s 2023-02-14 16:19:43,937 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 660 110.02 -21613 12059 -33671 -33671 0.054098 0.055927 -0.0065527 2178.6 2023-02-14 16:19:46,106 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020344 Performance: 323.701 ns/day 0.074 hours/ns 37.465 steps/s 2023-02-14 16:19:46,792 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 670 110.87 -21904 12152 -34055 -34055 0.055889 0.056575 -0.0084386 2177.8 2023-02-14 16:19:48,818 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.020361 Performance: 323.623 ns/day 0.074 hours/ns 37.456 steps/s 2023-02-14 16:19:49,413 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 680 110.22 -21658 12080 -33738 -33738 0.057337 0.056784 -0.0089148 2225.6 2023-02-14 16:19:51,446 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.020453 Performance: 323.698 ns/day 0.074 hours/ns 37.465 steps/s 2023-02-14 16:19:52,198 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 690 109.31 -21575 11981 -33556 -33556 0.057794 0.057913 -0.0090957 2289.3 2023-02-14 16:19:54,332 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020536 Performance: 323.322 ns/day 0.074 hours/ns 37.422 steps/s 2023-02-14 16:19:54,856 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 700 109.29 -21491 11978 -33469 -33469 0.058365 0.058546 -0.0087433 2321.2 2023-02-14 16:19:57,006 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020367 Performance: 323.318 ns/day 0.074 hours/ns 37.421 steps/s 2023-02-14 16:19:57,445 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 710 109.64 -21763 12017 -33779 -33779 0.059394 0.06087 -0.010324 2334 2023-02-14 16:19:59,744 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020417 Performance: 323.208 ns/day 0.074 hours/ns 37.408 steps/s 2023-02-14 16:20:00,322 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 720 109.13 -21969 11961 -33929 -33929 0.059661 0.061718 -0.011296 2371 2023-02-14 16:20:02,361 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.020399 Performance: 323.301 ns/day 0.074 hours/ns 37.419 steps/s 2023-02-14 16:20:03,100 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 730 109.53 -21915 12004 -33920 -33920 0.060899 0.062318 -0.012153 2375.8 2023-02-14 16:20:05,151 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020490 Performance: 323.109 ns/day 0.074 hours/ns 37.397 steps/s 2023-02-14 16:20:05,675 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 740 110.19 -21612 12077 -33689 -33689 0.061108 0.062156 -0.012648 2420.4 2023-02-14 16:20:07,716 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020547 Performance: 323.286 ns/day 0.074 hours/ns 37.417 steps/s 2023-02-14 16:20:08,044 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 750 107.74 -22077 11808 -33885 -33885 0.062365 0.063432 -0.01101 2466.1 2023-02-14 16:20:10,355 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020391 Performance: 323.339 ns/day 0.074 hours/ns 37.423 steps/s 2023-02-14 16:20:10,947 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 760 110.47 -21659 12108 -33767 -33767 0.06328 0.063594 -0.011924 2471.8 2023-02-14 16:20:12,973 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.020428 Performance: 323.423 ns/day 0.074 hours/ns 37.433 steps/s 2023-02-14 16:20:13,320 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 770 110.55 -21631 12116 -33747 -33747 0.064708 0.064813 -0.010972 2512.2 2023-02-14 16:20:15,639 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.020608 Performance: 323.432 ns/day 0.074 hours/ns 37.434 steps/s 2023-02-14 16:20:16,100 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 780 110.03 -21909 12059 -33968 -33968 0.065642 0.064042 -0.011258 2529.1 2023-02-14 16:20:18,292 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020377 Performance: 323.459 ns/day 0.074 hours/ns 37.437 steps/s 2023-02-14 16:20:18,922 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 790 110.97 -21873 12163 -34036 -34036 0.066499 0.06528 -0.011886 2568.4 2023-02-14 16:20:20,990 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.020388 Performance: 323.419 ns/day 0.074 hours/ns 37.433 steps/s 2023-02-14 16:20:21,868 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 800 110.38 -22027 12098 -34125 -34125 0.066518 0.067204 -0.012305 2583.4 2023-02-14 16:20:23,897 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020586 Performance: 323.068 ns/day 0.074 hours/ns 37.392 steps/s 2023-02-14 16:20:24,479 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 810 111.21 -21877 12189 -34066 -34066 0.06828 0.068671 -0.012801 2633.4 2023-02-14 16:20:26,545 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.020405 Performance: 323.106 ns/day 0.074 hours/ns 37.397 steps/s 2023-02-14 16:20:26,900 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 820 111.39 -21692 12209 -33901 -33901 0.071509 0.06848 -0.012572 2663.2 2023-02-14 16:20:29,224 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020588 Performance: 323.100 ns/day 0.074 hours/ns 37.396 steps/s 2023-02-14 16:20:29,854 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 830 110.82 -21748 12147 -33894 -33894 0.072633 0.068937 -0.012296 2719.4 2023-02-14 16:20:31,923 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020500 Performance: 323.063 ns/day 0.074 hours/ns 37.392 steps/s 2023-02-14 16:20:32,526 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 840 111.86 -21623 12261 -33883 -33883 0.072385 0.06989 -0.011772 2730.6 2023-02-14 16:20:34,603 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.022029 Performance: 323.056 ns/day 0.074 hours/ns 37.391 steps/s 2023-02-14 16:20:35,189 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 850 109.91 -21725 12046 -33771 -33771 0.073257 0.069652 -0.012077 2786.6 2023-02-14 16:20:37,235 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020394 Performance: 323.115 ns/day 0.074 hours/ns 37.398 steps/s 2023-02-14 16:20:37,576 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 860 108.7 -21720 11914 -33634 -33634 0.073547 0.071416 -0.011886 2802 2023-02-14 16:20:39,842 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.020556 Performance: 323.208 ns/day 0.074 hours/ns 37.408 steps/s 2023-02-14 16:20:40,411 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 870 110.06 -21683 12063 -33745 -33745 0.074185 0.07208 -0.011867 2835.7 2023-02-14 16:20:42,444 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020394 Performance: 323.306 ns/day 0.074 hours/ns 37.420 steps/s 2023-02-14 16:20:43,084 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 880 109.84 -21665 12039 -33704 -33704 0.076004 0.071947 -0.01282 2862.3 2023-02-14 16:20:45,129 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.020403 Performance: 323.289 ns/day 0.074 hours/ns 37.418 steps/s 2023-02-14 16:20:45,606 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 890 111.52 -21631 12223 -33853 -33853 0.077757 0.073185 -0.013506 2910.5 2023-02-14 16:20:47,706 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.020556 Performance: 323.418 ns/day 0.074 hours/ns 37.433 steps/s 2023-02-14 16:20:48,284 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 900 108.85 -21900 11930 -33830 -33830 0.08029 0.073852 -0.015048 2971.1 2023-02-14 16:20:50,329 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020465 Performance: 323.482 ns/day 0.074 hours/ns 37.440 steps/s 2023-02-14 16:20:50,913 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 910 108.64 -21863 11907 -33769 -33769 0.082557 0.074671 -0.01581 2991.2 2023-02-14 16:20:52,939 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020275 Performance: 323.562 ns/day 0.074 hours/ns 37.449 steps/s 2023-02-14 16:20:53,312 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 920 110.3 -21749 12089 -33838 -33838 0.083624 0.073757 -0.016191 3031.7 2023-02-14 16:20:55,622 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020553 Performance: 323.545 ns/day 0.074 hours/ns 37.447 steps/s 2023-02-14 16:20:56,184 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 930 110.91 -21760 12156 -33916 -33916 0.085224 0.073947 -0.017277 3044.4 2023-02-14 16:20:58,244 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020464 Performance: 323.608 ns/day 0.074 hours/ns 37.455 steps/s 2023-02-14 16:20:58,585 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 940 111.3 -21748 12199 -33947 -33947 0.0861 0.074366 -0.017953 3057.4 2023-02-14 16:21:00,858 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020329 Performance: 323.679 ns/day 0.074 hours/ns 37.463 steps/s 2023-02-14 16:21:01,438 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 950 111.49 -21343 12219 -33562 -33562 0.087014 0.074995 -0.018134 3135 2023-02-14 16:21:03,461 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020423 Performance: 323.763 ns/day 0.074 hours/ns 37.473 steps/s 2023-02-14 16:21:03,772 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 960 109.99 -21851 12055 -33905 -33905 0.087929 0.076957 -0.018934 3163.3 2023-02-14 16:21:06,077 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020651 Performance: 323.829 ns/day 0.074 hours/ns 37.480 steps/s 2023-02-14 16:21:06,721 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 970 109.78 -21886 12032 -33917 -33917 0.0877 0.077871 -0.018592 3193 2023-02-14 16:21:08,772 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020365 Performance: 323.795 ns/day 0.074 hours/ns 37.476 steps/s 2023-02-14 16:21:09,216 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 980 110.78 -21563 12142 -33705 -33705 0.088815 0.078328 -0.018382 3240.1 2023-02-14 16:21:11,364 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020444 Performance: 323.889 ns/day 0.074 hours/ns 37.487 steps/s 2023-02-14 16:21:11,882 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 990 110.68 -21363 12130 -33493 -33493 0.090062 0.078481 -0.018401 3282.2 2023-02-14 16:21:13,909 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.020391 Performance: 324.038 ns/day 0.074 hours/ns 37.504 steps/s 2023-02-14 16:21:14,485 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 108.44 -21948 11885 -33833 -33833 0.090977 0.078695 -0.018153 3288.9 2023-02-14 16:21:16,552 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.020472 Performance: 324.066 ns/day 0.074 hours/ns 37.508 steps/s 2023-02-14 16:21:17,117 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 111.67 -21651 12239 -33890 -33890 0.093205 0.080538 -0.018134 3350.8 2023-02-14 16:21:19,142 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020365 Performance: 324.156 ns/day 0.074 hours/ns 37.518 steps/s 2023-02-14 16:21:19,562 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 111.27 -21538 12195 -33733 -33733 0.094215 0.082243 -0.018639 3361.5 2023-02-14 16:21:21,761 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.020446 Performance: 324.212 ns/day 0.074 hours/ns 37.524 steps/s 2023-02-14 16:21:22,092 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 108.32 -21632 11872 -33504 -33504 0.095167 0.082519 -0.019515 3402.2 2023-02-14 16:21:24,343 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020245 Performance: 324.309 ns/day 0.074 hours/ns 37.536 steps/s 2023-02-14 16:21:24,996 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 111.84 -21431 12258 -33689 -33689 0.096615 0.082081 -0.019544 3441.5 2023-02-14 16:21:27,023 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020427 Performance: 324.290 ns/day 0.074 hours/ns 37.534 steps/s 2023-02-14 16:21:27,433 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 110.94 -21384 12159 -33543 -33543 0.097491 0.081871 -0.020496 3487.8 2023-02-14 16:21:29,591 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020632 Performance: 324.401 ns/day 0.074 hours/ns 37.546 steps/s 2023-02-14 16:21:30,176 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 108.03 -21914 11841 -33755 -33755 0.099425 0.081376 -0.020954 3506 2023-02-14 16:21:32,200 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020374 Performance: 324.462 ns/day 0.074 hours/ns 37.554 steps/s 2023-02-14 16:21:32,617 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 108.59 -21759 11902 -33660 -33660 0.10037 0.0837 -0.019958 3556 2023-02-14 16:21:34,800 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020639 Performance: 324.534 ns/day 0.074 hours/ns 37.562 steps/s 2023-02-14 16:21:35,320 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 110.79 -21474 12143 -33617 -33617 0.10202 0.083033 -0.019449 3582.2 2023-02-14 16:21:37,410 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020433 Performance: 324.592 ns/day 0.074 hours/ns 37.568 steps/s 2023-02-14 16:21:37,752 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 111.1 -21567 12176 -33743 -33743 0.10387 0.083729 -0.020154 3617.2 2023-02-14 16:21:40,099 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020526 Performance: 324.562 ns/day 0.074 hours/ns 37.565 steps/s 2023-02-14 16:21:40,602 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 111.09 -21679 12175 -33854 -33854 0.10496 0.083929 -0.020525 3630 2023-02-14 16:21:42,754 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020522 Performance: 324.570 ns/day 0.074 hours/ns 37.566 steps/s 2023-02-14 16:21:43,215 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 111.11 -21607 12177 -33784 -33784 0.10614 0.084405 -0.021487 3689.6 2023-02-14 16:21:45,357 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020481 Performance: 324.634 ns/day 0.074 hours/ns 37.573 steps/s 2023-02-14 16:21:46,218 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 1120 111.03 -21614 12169 -33782 -33782 0.10707 0.084252 -0.021925 3718.8 2023-02-14 16:21:48,247 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020396 Performance: 324.387 ns/day 0.074 hours/ns 37.545 steps/s 2023-02-14 16:21:48,708 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 107.83 -21892 11818 -33710 -33710 0.10827 0.084452 -0.02263 3752.2 2023-02-14 16:21:51,008 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.020402 Performance: 324.284 ns/day 0.074 hours/ns 37.533 steps/s 2023-02-14 16:21:51,570 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 109.99 -21856 12055 -33911 -33911 0.10942 0.084157 -0.02263 3809.5 2023-02-14 16:21:53,605 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.020399 Performance: 324.355 ns/day 0.074 hours/ns 37.541 steps/s 2023-02-14 16:21:54,119 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 109.05 -21818 11952 -33770 -33770 0.10997 0.084729 -0.024039 3838.7 2023-02-14 16:21:56,265 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020571 Performance: 324.358 ns/day 0.074 hours/ns 37.541 steps/s 2023-02-14 16:21:56,869 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 110.12 -21670 12069 -33739 -33739 0.11204 0.086595 -0.024001 3866.7 2023-02-14 16:21:58,901 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.020483 Performance: 324.387 ns/day 0.074 hours/ns 37.545 steps/s 2023-02-14 16:22:00,464 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 108.77 -21726 11922 -33648 -33648 0.11555 0.086538 -0.024497 3905.3 2023-02-14 16:22:02,499 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020439 Performance: 323.426 ns/day 0.074 hours/ns 37.434 steps/s 2023-02-14 16:22:03,092 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 111.25 -21747 12194 -33940 -33940 0.11714 0.08701 -0.023163 3934.8 2023-02-14 16:22:05,165 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.020450 Performance: 323.431 ns/day 0.074 hours/ns 37.434 steps/s 2023-02-14 16:22:06,897 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 109.97 -21715 12053 -33769 -33769 0.11724 0.087243 -0.024573 3944.6 2023-02-14 16:22:08,924 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020571 Performance: 322.338 ns/day 0.074 hours/ns 37.308 steps/s 2023-02-14 16:22:09,414 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 109.74 -21662 12027 -33689 -33689 0.11886 0.087357 -0.024706 3988.4 2023-02-14 16:22:11,559 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020543 Performance: 322.382 ns/day 0.074 hours/ns 37.313 steps/s 2023-02-14 16:22:12,135 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 109.03 -21878 11949 -33827 -33827 0.12001 0.088538 -0.024344 4004.7 2023-02-14 16:22:14,162 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020408 Performance: 322.459 ns/day 0.074 hours/ns 37.322 steps/s 2023-02-14 16:22:14,728 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 109.16 -21700 11964 -33664 -33664 0.12107 0.089224 -0.025125 4046.6 2023-02-14 16:22:16,812 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020652 Performance: 322.488 ns/day 0.074 hours/ns 37.325 steps/s 2023-02-14 16:22:17,507 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 112.16 -21302 12293 -33595 -33595 0.12244 0.090462 -0.025335 4084.9 2023-02-14 16:22:19,566 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020442 Performance: 322.415 ns/day 0.074 hours/ns 37.317 steps/s 2023-02-14 16:22:20,137 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 109.3 -21725 11979 -33704 -33704 0.12385 0.089986 -0.027773 4145.5 2023-02-14 16:22:22,234 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020682 Performance: 322.426 ns/day 0.074 hours/ns 37.318 steps/s 2023-02-14 16:22:22,777 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 1250 109.61 -21797 12013 -33810 -33810 0.1249 0.090724 -0.029135 4153.3 2023-02-14 16:22:24,901 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.020349 Performance: 322.438 ns/day 0.074 hours/ns 37.319 steps/s 2023-02-14 16:22:25,512 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 109.15 -21652 11963 -33615 -33615 0.12488 0.090272 -0.029183 4197.8 2023-02-14 16:22:27,666 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020471 Performance: 322.358 ns/day 0.074 hours/ns 37.310 steps/s 2023-02-14 16:22:28,302 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 110.43 -21601 12103 -33703 -33703 0.12664 0.0899 -0.028535 4249.3 2023-02-14 16:22:30,336 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020547 Performance: 322.367 ns/day 0.074 hours/ns 37.311 steps/s 2023-02-14 16:22:30,676 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 110.45 -21647 12105 -33752 -33752 0.12806 0.090958 -0.02903 4263.1 2023-02-14 16:22:32,976 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.020589 Performance: 322.404 ns/day 0.074 hours/ns 37.315 steps/s 2023-02-14 16:22:33,595 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 110.14 -21714 12072 -33786 -33786 0.12982 0.092005 -0.028749 4291.1 2023-02-14 16:22:35,686 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020382 Performance: 322.376 ns/day 0.074 hours/ns 37.312 steps/s 2023-02-14 16:22:36,137 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 110.83 -21602 12147 -33749 -33749 0.13224 0.092691 -0.02964 4334.1 2023-02-14 16:22:38,345 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020613 Performance: 322.396 ns/day 0.074 hours/ns 37.314 steps/s 2023-02-14 16:22:38,808 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 110.41 -21779 12101 -33880 -33880 0.13401 0.093681 -0.030706 4358.5 2023-02-14 16:22:40,954 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.020354 Performance: 322.461 ns/day 0.074 hours/ns 37.322 steps/s 2023-02-14 16:22:41,413 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 110 -21773 12056 -33829 -33829 0.13562 0.094348 -0.031611 4396.8 2023-02-14 16:22:43,608 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.020410 Performance: 322.484 ns/day 0.074 hours/ns 37.324 steps/s 2023-02-14 16:22:44,056 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 108.98 -21768 11945 -33713 -33713 0.13645 0.095739 -0.031642 4415.2 2023-02-14 16:22:46,285 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.020466 Performance: 322.486 ns/day 0.074 hours/ns 37.325 steps/s 2023-02-14 16:22:46,639 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 1340 112.01 -21448 12276 -33725 -33725 0.13728 0.097186 -0.030973 4457.2 2023-02-14 16:22:48,920 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.020378 Performance: 322.525 ns/day 0.074 hours/ns 37.329 steps/s 2023-02-14 16:22:49,514 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 110.68 -21739 12130 -33869 -33869 0.1386 0.09732 -0.031964 4468.9 2023-02-14 16:22:51,541 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020282 Performance: 322.576 ns/day 0.074 hours/ns 37.335 steps/s 2023-02-14 16:22:52,162 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 109.42 -22022 11993 -34015 -34015 0.13936 0.097548 -0.031821 4498.8 2023-02-14 16:22:54,189 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020398 Performance: 322.603 ns/day 0.074 hours/ns 37.338 steps/s 2023-02-14 16:22:54,603 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 110.72 -21550 12135 -33685 -33685 0.1397 0.098367 -0.032383 4549 2023-02-14 16:22:56,894 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.020383 Performance: 322.580 ns/day 0.074 hours/ns 37.336 steps/s 2023-02-14 16:22:57,553 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 109.26 -21666 11975 -33641 -33641 0.13984 0.097358 -0.031983 4576.6 2023-02-14 16:22:59,597 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020448 Performance: 322.558 ns/day 0.074 hours/ns 37.333 steps/s 2023-02-14 16:23:00,001 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 112.23 -21582 12300 -33883 -33883 0.14003 0.097739 -0.032311 4584.4 2023-02-14 16:23:02,296 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020516 Performance: 322.541 ns/day 0.074 hours/ns 37.331 steps/s 2023-02-14 16:23:02,742 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 110.45 -21604 12106 -33710 -33710 0.14224 0.098463 -0.032973 4650.9 2023-02-14 16:23:04,940 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.020428 Performance: 322.570 ns/day 0.074 hours/ns 37.335 steps/s 2023-02-14 16:23:05,555 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 110.93 -21378 12158 -33536 -33536 0.14279 0.098596 -0.03444 4656.6 2023-02-14 16:23:07,584 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020491 Performance: 322.600 ns/day 0.074 hours/ns 37.338 steps/s 2023-02-14 16:23:08,181 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 110.54 -21470 12115 -33585 -33585 0.14462 0.099663 -0.03404 4713.9 2023-02-14 16:23:10,226 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020414 Performance: 322.630 ns/day 0.074 hours/ns 37.341 steps/s 2023-02-14 16:23:10,848 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 1430 109.88 -21801 12044 -33844 -33844 0.14633 0.10007 -0.034545 4742.7 2023-02-14 16:23:12,977 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.020600 Performance: 322.569 ns/day 0.074 hours/ns 37.334 steps/s 2023-02-14 16:23:13,618 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 109.98 -21526 12054 -33580 -33580 0.14728 0.10039 -0.03524 4762.4 2023-02-14 16:23:15,674 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020416 Performance: 322.554 ns/day 0.074 hours/ns 37.333 steps/s 2023-02-14 16:23:16,213 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 110.36 -21617 12096 -33713 -33713 0.14793 0.099872 -0.03545 4809.9 2023-02-14 16:23:18,295 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.020264 Performance: 322.601 ns/day 0.074 hours/ns 37.338 steps/s 2023-02-14 16:23:18,862 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 110.96 -21876 12161 -34037 -34037 0.14812 0.09872 -0.035564 4826.1 2023-02-14 16:23:20,905 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020498 Performance: 322.657 ns/day 0.074 hours/ns 37.345 steps/s 2023-02-14 16:23:21,567 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 110.55 -21649 12117 -33766 -33766 0.1498 0.099891 -0.034707 4881.4 2023-02-14 16:23:23,592 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020499 Performance: 322.650 ns/day 0.074 hours/ns 37.344 steps/s 2023-02-14 16:23:24,199 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 110.61 -21595 12123 -33717 -33717 0.15003 0.10016 -0.033411 4931.7 2023-02-14 16:23:26,248 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020528 Performance: 322.667 ns/day 0.074 hours/ns 37.346 steps/s 2023-02-14 16:23:27,092 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 108.78 -21955 11922 -33877 -33877 0.15068 0.10168 -0.033259 4946.5 2023-02-14 16:23:29,121 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.020388 Performance: 322.510 ns/day 0.074 hours/ns 37.328 steps/s 2023-02-14 16:23:29,585 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 109.29 -21805 11978 -33783 -33783 0.15216 0.10202 -0.034173 4981.2 2023-02-14 16:23:31,748 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020469 Performance: 322.552 ns/day 0.074 hours/ns 37.332 steps/s 2023-02-14 16:23:32,193 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 111.24 -21713 12192 -33905 -33905 0.1533 0.10256 -0.035669 4998 2023-02-14 16:23:34,364 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.020524 Performance: 322.602 ns/day 0.074 hours/ns 37.338 steps/s 2023-02-14 16:23:34,834 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 109.48 -21725 12000 -33724 -33724 0.15336 0.10369 -0.035964 5052.2 2023-02-14 16:23:36,991 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.020504 Performance: 322.642 ns/day 0.074 hours/ns 37.343 steps/s 2023-02-14 16:23:37,431 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15300 1530 111.01 -21678 12167 -33845 -33845 0.15453 0.10469 -0.036078 5076 2023-02-14 16:23:39,640 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020336 Performance: 322.665 ns/day 0.074 hours/ns 37.345 steps/s 2023-02-14 16:23:40,318 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 111.48 -21611 12218 -33829 -33829 0.15546 0.10482 -0.037088 5109.6 2023-02-14 16:23:42,344 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020321 Performance: 322.644 ns/day 0.074 hours/ns 37.343 steps/s 2023-02-14 16:23:42,670 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 110.44 -21660 12104 -33764 -33764 0.15711 0.10471 -0.036935 5158.1 2023-02-14 16:23:44,953 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.020424 Performance: 322.698 ns/day 0.074 hours/ns 37.349 steps/s 2023-02-14 16:23:45,554 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 109.59 -21760 12011 -33771 -33771 0.15871 0.10641 -0.038193 5191.8 2023-02-14 16:23:47,582 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020299 Performance: 322.735 ns/day 0.074 hours/ns 37.354 steps/s 2023-02-14 16:23:48,131 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 106.97 -22080 11724 -33804 -33804 0.15948 0.10629 -0.037602 5218.6 2023-02-14 16:23:50,230 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020503 Performance: 322.757 ns/day 0.074 hours/ns 37.356 steps/s 2023-02-14 16:23:50,876 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 110 -21940 12056 -33997 -33997 0.1613 0.10729 -0.036688 5238.6 2023-02-14 16:23:52,899 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.020494 Performance: 322.763 ns/day 0.074 hours/ns 37.357 steps/s 2023-02-14 16:23:53,464 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 111.56 -21691 12228 -33919 -33919 0.16269 0.10774 -0.037116 5311.4 2023-02-14 16:23:55,565 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.020337 Performance: 322.771 ns/day 0.074 hours/ns 37.358 steps/s 2023-02-14 16:23:56,087 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 109.67 -21921 12020 -33941 -33941 0.16298 0.10827 -0.036964 5328.3 2023-02-14 16:23:58,193 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020513 Performance: 322.808 ns/day 0.074 hours/ns 37.362 steps/s 2023-02-14 16:23:58,801 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 109.01 -21845 11948 -33793 -33793 0.16458 0.10926 -0.036288 5403.3 2023-02-14 16:24:00,829 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020561 Performance: 322.838 ns/day 0.074 hours/ns 37.365 steps/s 2023-02-14 16:24:01,304 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 109.85 -21480 12039 -33520 -33520 0.16664 0.10903 -0.036688 5450.5 2023-02-14 16:24:03,472 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.020484 Performance: 322.862 ns/day 0.074 hours/ns 37.368 steps/s 2023-02-14 16:24:04,142 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 109.18 -21795 11967 -33762 -33762 0.16786 0.10865 -0.036383 5448.7 2023-02-14 16:24:06,202 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020365 Performance: 322.823 ns/day 0.074 hours/ns 37.364 steps/s 2023-02-14 16:24:06,788 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 109.53 -21777 12005 -33782 -33782 0.16843 0.10985 -0.036726 5502.2 2023-02-14 16:24:08,836 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020598 Performance: 322.854 ns/day 0.074 hours/ns 37.367 steps/s 2023-02-14 16:24:09,436 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 110.85 -21674 12149 -33823 -33823 0.16932 0.11067 -0.037374 5516.8 2023-02-14 16:24:11,485 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020591 Performance: 322.873 ns/day 0.074 hours/ns 37.370 steps/s 2023-02-14 16:24:12,004 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 110.59 -21663 12121 -33784 -33784 0.17009 0.11229 -0.037602 5562.7 2023-02-14 16:24:14,154 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.020403 Performance: 322.878 ns/day 0.074 hours/ns 37.370 steps/s 2023-02-14 16:24:14,702 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 110.12 -21798 12070 -33868 -33868 0.17167 0.11356 -0.039088 5596.1 2023-02-14 16:24:16,807 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.020478 Performance: 322.895 ns/day 0.074 hours/ns 37.372 steps/s 2023-02-14 16:24:17,286 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 110.3 -21660 12089 -33749 -33749 0.17342 0.11513 -0.039545 5612.8 2023-02-14 16:24:19,492 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020374 Performance: 322.888 ns/day 0.074 hours/ns 37.371 steps/s 2023-02-14 16:24:20,111 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 107.74 -22079 11809 -33888 -33888 0.1727 0.11597 -0.040726 5649 2023-02-14 16:24:22,141 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.020398 Performance: 322.907 ns/day 0.074 hours/ns 37.374 steps/s 2023-02-14 16:24:22,478 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 108.84 -21715 11928 -33644 -33644 0.17315 0.11715 -0.040707 5697.2 2023-02-14 16:24:24,781 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.020552 Performance: 322.932 ns/day 0.074 hours/ns 37.376 steps/s 2023-02-14 16:24:25,360 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 110.85 -21519 12150 -33669 -33669 0.17372 0.11721 -0.041183 5724.7 2023-02-14 16:24:27,391 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020660 Performance: 322.979 ns/day 0.074 hours/ns 37.382 steps/s 2023-02-14 16:24:27,957 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 111.25 -21563 12194 -33756 -33756 0.17397 0.11766 -0.042002 5765.7 2023-02-14 16:24:30,051 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.020583 Performance: 322.989 ns/day 0.074 hours/ns 37.383 steps/s 2023-02-14 16:24:30,525 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 110.24 -21748 12083 -33831 -33831 0.17456 0.1178 -0.041069 5784.9 2023-02-14 16:24:32,716 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.020350 Performance: 322.996 ns/day 0.074 hours/ns 37.384 steps/s 2023-02-14 16:24:33,358 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 111.59 -21797 12230 -34027 -34027 0.17548 0.11787 -0.040621 5822.2 2023-02-14 16:24:35,431 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.020446 Performance: 322.968 ns/day 0.074 hours/ns 37.381 steps/s 2023-02-14 16:24:36,122 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 110.57 -21754 12119 -33872 -33872 0.17666 0.11822 -0.040631 5852.9 2023-02-14 16:24:38,245 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020639 Performance: 322.873 ns/day 0.074 hours/ns 37.370 steps/s 2023-02-14 16:24:38,800 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 108.71 -21656 11915 -33571 -33571 0.17746 0.12012 -0.040536 5885.3 2023-02-14 16:24:40,851 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020390 Performance: 322.921 ns/day 0.074 hours/ns 37.375 steps/s 2023-02-14 16:24:41,452 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 108.98 -21746 11944 -33691 -33691 0.17916 0.121 -0.040155 5918.8 2023-02-14 16:24:43,487 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020442 Performance: 322.947 ns/day 0.074 hours/ns 37.378 steps/s 2023-02-14 16:24:43,986 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 111.09 -21724 12176 -33900 -33900 0.18036 0.12149 -0.040917 5963.5 2023-02-14 16:24:46,154 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.020572 Performance: 322.953 ns/day 0.074 hours/ns 37.379 steps/s 2023-02-14 16:24:46,793 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 108.94 -21875 11940 -33815 -33815 0.18201 0.12178 -0.040231 6004.4 2023-02-14 16:24:48,843 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.020337 Performance: 322.944 ns/day 0.074 hours/ns 37.378 steps/s 2023-02-14 16:24:49,788 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 108.22 -21816 11861 -33677 -33677 0.18409 0.12237 -0.038669 6034.5 2023-02-14 16:24:52,081 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.020453 Performance: 322.570 ns/day 0.074 hours/ns 37.334 steps/s 2023-02-14 16:24:52,568 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 109.74 -21814 12027 -33841 -33841 0.18403 0.12264 -0.039278 6074.8 2023-02-14 16:24:54,751 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.021764 Performance: 322.575 ns/day 0.074 hours/ns 37.335 steps/s 2023-02-14 16:24:55,486 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 108.9 -21988 11936 -33923 -33923 0.18359 0.12391 -0.038593 6088.3 2023-02-14 16:24:57,570 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020465 Performance: 322.482 ns/day 0.074 hours/ns 37.324 steps/s 2023-02-14 16:24:58,025 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 111.09 -21512 12175 -33688 -33688 0.18584 0.12344 -0.038783 6141.3 2023-02-14 16:25:00,207 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.020370 Performance: 322.510 ns/day 0.074 hours/ns 37.328 steps/s 2023-02-14 16:25:00,812 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 109.98 -21664 12054 -33718 -33718 0.18664 0.12477 -0.039231 6157.1 2023-02-14 16:25:02,840 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020516 Performance: 322.540 ns/day 0.074 hours/ns 37.331 steps/s 2023-02-14 16:25:03,205 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 110.76 -21627 12139 -33766 -33766 0.18767 0.12495 -0.039278 6206.8 2023-02-14 16:25:05,485 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.020416 Performance: 322.562 ns/day 0.074 hours/ns 37.334 steps/s 2023-02-14 16:25:06,195 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 110.06 -21610 12062 -33672 -33672 0.18988 0.12513 -0.039583 6249.6 2023-02-14 16:25:08,262 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.020464 Performance: 322.498 ns/day 0.074 hours/ns 37.326 steps/s 2023-02-14 16:25:08,883 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 109.14 -21681 11962 -33643 -33643 0.19169 0.12565 -0.039497 6269.4 2023-02-14 16:25:10,943 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.020513 Performance: 322.497 ns/day 0.074 hours/ns 37.326 steps/s 2023-02-14 16:25:11,580 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 110.92 -21608 12157 -33765 -33765 0.19294 0.12705 -0.039755 6319.1 2023-02-14 16:25:13,616 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.020553 Performance: 322.501 ns/day 0.074 hours/ns 37.327 steps/s 2023-02-14 16:25:14,106 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 109.43 -21743 11993 -33736 -33736 0.19452 0.12801 -0.039726 6340.5 2023-02-14 16:25:16,261 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.020549 Performance: 322.523 ns/day 0.074 hours/ns 37.329 steps/s 2023-02-14 16:25:16,826 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 110.09 -21491 12066 -33557 -33557 0.1947 0.12772 -0.039193 6385 2023-02-14 16:25:18,969 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.020358 Performance: 322.505 ns/day 0.074 hours/ns 37.327 steps/s 2023-02-14 16:25:19,551 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 107.92 -22034 11828 -33862 -33862 0.19432 0.12852 -0.040193 6412.5 2023-02-14 16:25:21,593 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.020410 Performance: 322.539 ns/day 0.074 hours/ns 37.331 steps/s 2023-02-14 16:25:21,966 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 109.92 -21801 12047 -33848 -33848 0.19576 0.12863 -0.039393 6439.6 2023-02-14 16:25:24,237 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.020503 Performance: 322.561 ns/day 0.074 hours/ns 37.333 steps/s 2023-02-14 16:25:24,860 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 110.19 -21522 12077 -33600 -33600 0.19655 0.12938 -0.039312 6470.8 2023-02-14 16:25:26,891 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020428 Performance: 322.576 ns/day 0.074 hours/ns 37.335 steps/s 2023-02-14 16:25:27,576 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 109.46 -21567 11997 -33564 -33564 0.19862 0.12938 -0.038364 6509.6 2023-02-14 16:25:29,678 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.020501 Performance: 322.509 ns/day 0.074 hours/ns 37.327 steps/s 2023-02-14 16:25:30,293 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 113 -21308 12385 -33693 -33693 0.19934 0.12945 -0.038764 6546.2 2023-02-14 16:25:32,319 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.020433 Performance: 322.532 ns/day 0.074 hours/ns 37.330 steps/s 2023-02-14 16:25:33,031 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 109.43 -21681 11994 -33675 -33675 0.20068 0.12971 -0.038993 6599.6 2023-02-14 16:25:35,084 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.020548 Performance: 322.479 ns/day 0.074 hours/ns 37.324 steps/s 2023-02-14 16:25:35,620 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 111.67 -21660 12239 -33899 -33899 0.20165 0.13166 -0.039736 6611.6 2023-02-14 16:25:37,808 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.020402 Performance: 322.452 ns/day 0.074 hours/ns 37.321 steps/s 2023-02-14 16:25:38,583 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 110.79 -21718 12142 -33860 -33860 0.20228 0.13315 -0.03924 6648.8 2023-02-14 16:25:40,667 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.020524 Performance: 322.344 ns/day 0.074 hours/ns 37.308 steps/s 2023-02-14 16:25:41,344 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 109.79 -21735 12033 -33768 -33768 0.20424 0.13376 -0.038174 6686 2023-02-14 16:25:43,463 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.020595 Performance: 322.274 ns/day 0.074 hours/ns 37.300 steps/s 2023-02-14 16:25:44,053 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 108.75 -21983 11920 -33903 -33903 0.20376 0.13451 -0.038088 6701.6 2023-02-14 16:25:46,202 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.020451 Performance: 322.239 ns/day 0.074 hours/ns 37.296 steps/s 2023-02-14 16:25:46,674 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 109.27 -21918 11976 -33894 -33894 0.20509 0.13555 -0.037354 6746.1 2023-02-14 16:25:48,868 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.020492 Performance: 322.248 ns/day 0.074 hours/ns 37.297 steps/s 2023-02-14 16:25:49,502 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 109.92 -21660 12048 -33708 -33708 0.20618 0.1362 -0.038288 6783.1 2023-02-14 16:25:51,534 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.020441 Performance: 322.257 ns/day 0.074 hours/ns 37.298 steps/s 2023-02-14 16:25:52,036 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 110.98 -21613 12164 -33777 -33777 0.20626 0.13645 -0.038345 6812.2 2023-02-14 16:25:54,164 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.020337 Performance: 322.288 ns/day 0.074 hours/ns 37.302 steps/s 2023-02-14 16:25:54,748 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 110.18 -21745 12076 -33821 -33821 0.20653 0.13578 -0.038583 6854 2023-02-14 16:25:56,843 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.020560 Performance: 322.289 ns/day 0.074 hours/ns 37.302 steps/s 2023-02-14 16:25:57,579 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 109.56 -21662 12008 -33670 -33670 0.20764 0.13608 -0.039545 6879.2 2023-02-14 16:25:59,612 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.020825 Performance: 322.237 ns/day 0.074 hours/ns 37.296 steps/s 2023-02-14 16:26:00,168 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 111.81 -21526 12254 -33780 -33780 0.20885 0.13639 -0.038745 6932.5 2023-02-14 16:26:02,256 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.020501 Performance: 322.259 ns/day 0.074 hours/ns 37.299 steps/s 2023-02-14 16:26:02,942 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 110.16 -21881 12074 -33955 -33955 0.21034 0.13792 -0.040631 6961.9 2023-02-14 16:26:04,988 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.020408 Performance: 322.229 ns/day 0.074 hours/ns 37.295 steps/s 2023-02-14 16:26:05,789 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 111.31 -21494 12200 -33694 -33694 0.21186 0.13814 -0.040212 6994.8 2023-02-14 16:26:08,031 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.020533 Performance: 322.021 ns/day 0.075 hours/ns 37.271 steps/s 2023-02-14 16:26:08,900 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 109.25 -21718 11974 -33692 -33692 0.21331 0.13974 -0.040802 7045.6 2023-02-14 16:26:10,971 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.020195 Performance: 321.875 ns/day 0.075 hours/ns 37.254 steps/s 2023-02-14 16:26:11,827 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 110.77 -21541 12141 -33682 -33682 0.21293 0.14039 -0.04125 7075.4 2023-02-14 16:26:13,852 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.020385 Performance: 321.763 ns/day 0.075 hours/ns 37.241 steps/s 2023-02-14 16:26:14,247 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 110.01 -21462 12057 -33519 -33519 0.21269 0.14085 -0.040402 7122.6 2023-02-14 16:26:16,526 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.020491 Performance: 321.769 ns/day 0.075 hours/ns 37.242 steps/s 2023-02-14 16:26:17,005 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 109.3 -21757 11980 -33736 -33736 0.21456 0.14052 -0.039659 7135.9 2023-02-14 16:26:19,399 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.022482 Performance: 321.664 ns/day 0.075 hours/ns 37.230 steps/s 2023-02-14 16:26:19,961 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 110.09 -21737 12066 -33803 -33803 0.21483 0.14109 -0.039536 7149.9 2023-02-14 16:26:22,201 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.022686 Performance: 321.599 ns/day 0.075 hours/ns 37.222 steps/s 2023-02-14 16:26:22,827 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 111.1 -21767 12176 -33944 -33944 0.2155 0.14199 -0.039964 7182.9 2023-02-14 16:26:25,095 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.022835 Performance: 321.483 ns/day 0.075 hours/ns 37.209 steps/s 2023-02-14 16:26:25,668 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 108.6 -21808 11902 -33710 -33710 0.21823 0.14454 -0.039621 7228.8 2023-02-14 16:26:27,996 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.022700 Performance: 321.365 ns/day 0.075 hours/ns 37.195 steps/s 2023-02-14 16:26:28,656 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 110 -21879 12057 -33936 -33936 0.21916 0.14486 -0.041279 7249.7 2023-02-14 16:26:31,005 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.022599 Performance: 321.189 ns/day 0.075 hours/ns 37.175 steps/s 2023-02-14 16:26:31,533 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 111.04 -21737 12170 -33907 -33907 0.21876 0.14715 -0.041507 7305.9 2023-02-14 16:26:33,898 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.022791 Performance: 321.078 ns/day 0.075 hours/ns 37.162 steps/s 2023-02-14 16:26:34,935 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21800 2180 109.3 -21670 11980 -33650 -33650 0.21975 0.14717 -0.04164 7361.2 2023-02-14 16:26:37,185 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.022695 Performance: 320.753 ns/day 0.075 hours/ns 37.124 steps/s 2023-02-14 16:26:37,876 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 110.16 -21693 12073 -33766 -33766 0.22114 0.1473 -0.041564 7386.5 2023-02-14 16:26:40,124 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.022739 Performance: 320.620 ns/day 0.075 hours/ns 37.109 steps/s 2023-02-14 16:26:40,723 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 109.57 -21727 12009 -33736 -33736 0.22196 0.1477 -0.042355 7429.7 2023-02-14 16:26:43,244 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.022422 Performance: 320.392 ns/day 0.075 hours/ns 37.082 steps/s 2023-02-14 16:26:43,909 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 110.08 -21631 12065 -33697 -33697 0.22296 0.14808 -0.042783 7450.9 2023-02-14 16:26:46,203 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.022570 Performance: 320.251 ns/day 0.075 hours/ns 37.066 steps/s 2023-02-14 16:26:46,624 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 109.7 -21577 12023 -33600 -33600 0.22353 0.14919 -0.043402 7488.2 2023-02-14 16:26:49,171 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.021371 Performance: 320.108 ns/day 0.075 hours/ns 37.050 steps/s 2023-02-14 16:26:49,801 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 109.61 -21648 12014 -33662 -33662 0.22409 0.14959 -0.043993 7528.5 2023-02-14 16:26:51,826 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.020296 Performance: 320.131 ns/day 0.075 hours/ns 37.052 steps/s 2023-02-14 16:26:53,004 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 111.31 -21766 12200 -33966 -33966 0.22602 0.15007 -0.043469 7533.1 2023-02-14 16:26:55,211 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.020629 Performance: 319.770 ns/day 0.075 hours/ns 37.010 steps/s 2023-02-14 16:26:56,179 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 109.63 -22054 12015 -34070 -34070 0.22744 0.15178 -0.044803 7554.8 2023-02-14 16:26:58,348 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020297 Performance: 319.542 ns/day 0.075 hours/ns 36.984 steps/s 2023-02-14 16:26:58,942 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 111.02 -21584 12168 -33752 -33752 0.22887 0.15266 -0.044383 7619 2023-02-14 16:27:01,117 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.020399 Performance: 319.514 ns/day 0.075 hours/ns 36.981 steps/s 2023-02-14 16:27:01,516 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 110 -21552 12056 -33608 -33608 0.23026 0.1531 -0.044955 7640.8 2023-02-14 16:27:03,839 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.020325 Performance: 319.499 ns/day 0.075 hours/ns 36.979 steps/s 2023-02-14 16:27:04,428 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 109.48 -21865 11999 -33864 -33864 0.2311 0.15323 -0.045098 7692.7 2023-02-14 16:27:06,491 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.020389 Performance: 319.526 ns/day 0.075 hours/ns 36.982 steps/s 2023-02-14 16:27:07,070 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 109.7 -22012 12023 -34035 -34035 0.23156 0.15328 -0.045679 7729 2023-02-14 16:27:09,234 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020556 Performance: 319.506 ns/day 0.075 hours/ns 36.980 steps/s 2023-02-14 16:27:10,021 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 110.72 -21625 12135 -33760 -33760 0.23133 0.15452 -0.046098 7763.8 2023-02-14 16:27:12,047 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.020390 Performance: 319.450 ns/day 0.075 hours/ns 36.973 steps/s 2023-02-14 16:27:12,676 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 108.73 -21766 11917 -33683 -33683 0.23344 0.15449 -0.047412 7796.1 2023-02-14 16:27:14,778 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020440 Performance: 319.437 ns/day 0.075 hours/ns 36.972 steps/s 2023-02-14 16:27:15,335 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 110.5 -21785 12111 -33896 -33896 0.23459 0.155 -0.046403 7808.6 2023-02-14 16:27:17,643 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020420 Performance: 319.356 ns/day 0.075 hours/ns 36.963 steps/s 2023-02-14 16:27:18,278 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 111.45 -21773 12215 -33988 -33988 0.23587 0.15437 -0.045514 7857.9 2023-02-14 16:27:20,314 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020367 Performance: 319.373 ns/day 0.075 hours/ns 36.964 steps/s 2023-02-14 16:27:20,993 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 110.87 -21675 12151 -33826 -33826 0.23782 0.15534 -0.045107 7875.3 2023-02-14 16:27:23,023 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020407 Performance: 319.372 ns/day 0.075 hours/ns 36.964 steps/s 2023-02-14 16:27:23,843 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 109.43 -21662 11994 -33656 -33656 0.23992 0.15517 -0.046441 7926.8 2023-02-14 16:27:25,960 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.020396 Performance: 319.256 ns/day 0.075 hours/ns 36.951 steps/s 2023-02-14 16:27:26,647 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 110.5 -21848 12111 -33959 -33959 0.24184 0.15395 -0.046584 7958.6 2023-02-14 16:27:28,737 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020406 Performance: 319.220 ns/day 0.075 hours/ns 36.947 steps/s 2023-02-14 16:27:29,264 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 110.71 -21741 12134 -33875 -33875 0.24315 0.15488 -0.046707 8000.9 2023-02-14 16:27:31,415 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.020391 Performance: 319.234 ns/day 0.075 hours/ns 36.948 steps/s 2023-02-14 16:27:31,933 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 110.4 -21417 12100 -33517 -33517 0.24405 0.15571 -0.047279 8021.6 2023-02-14 16:27:34,126 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020517 Performance: 319.232 ns/day 0.075 hours/ns 36.948 steps/s 2023-02-14 16:27:34,775 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 109.62 -21793 12014 -33807 -33807 0.2447 0.15525 -0.046612 8071.7 2023-02-14 16:27:36,806 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020624 Performance: 319.245 ns/day 0.075 hours/ns 36.950 steps/s 2023-02-14 16:27:37,386 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 110.6 -21823 12122 -33945 -33945 0.24535 0.15558 -0.04585 8089.6 2023-02-14 16:27:39,515 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020432 Performance: 319.244 ns/day 0.075 hours/ns 36.950 steps/s 2023-02-14 16:27:39,956 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 108.69 -22000 11913 -33913 -33913 0.24623 0.15548 -0.04586 8133.1 2023-02-14 16:27:42,174 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020392 Performance: 319.267 ns/day 0.075 hours/ns 36.952 steps/s 2023-02-14 16:27:42,708 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 109.75 -21577 12028 -33605 -33605 0.24685 0.15547 -0.045526 8185.9 2023-02-14 16:27:44,894 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.020444 Performance: 319.260 ns/day 0.075 hours/ns 36.951 steps/s 2023-02-14 16:27:45,721 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 110.56 -21640 12118 -33758 -33758 0.24851 0.15599 -0.046041 8228.2 2023-02-14 16:27:47,745 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020458 Performance: 319.190 ns/day 0.075 hours/ns 36.943 steps/s 2023-02-14 16:27:48,423 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 110.43 -21574 12103 -33677 -33677 0.24998 0.15646 -0.046688 8245.4 2023-02-14 16:27:50,447 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020420 Performance: 319.193 ns/day 0.075 hours/ns 36.944 steps/s 2023-02-14 16:27:51,024 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 110.2 -21802 12078 -33879 -33879 0.25068 0.15709 -0.046345 8282.1 2023-02-14 16:27:53,101 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020430 Performance: 319.218 ns/day 0.075 hours/ns 36.947 steps/s 2023-02-14 16:27:53,629 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 111.49 -21322 12220 -33541 -33541 0.25178 0.15788 -0.045488 8324.5 2023-02-14 16:27:55,835 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.020495 Performance: 319.205 ns/day 0.075 hours/ns 36.945 steps/s 2023-02-14 16:27:56,531 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 112.1 -21197 12287 -33484 -33484 0.25313 0.1582 -0.045622 8350 2023-02-14 16:27:58,556 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020433 Performance: 319.198 ns/day 0.075 hours/ns 36.944 steps/s 2023-02-14 16:27:59,188 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 111.43 -21622 12213 -33835 -33835 0.25453 0.15837 -0.045331 8382.4 2023-02-14 16:28:01,270 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020535 Performance: 319.195 ns/day 0.075 hours/ns 36.944 steps/s 2023-02-14 16:28:01,961 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 109.57 -21678 12009 -33687 -33687 0.25524 0.1602 -0.046631 8423 2023-02-14 16:28:04,010 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.020459 Performance: 319.179 ns/day 0.075 hours/ns 36.942 steps/s 2023-02-14 16:28:04,749 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 111.33 -21619 12202 -33821 -33821 0.2555 0.1613 -0.047146 8447 2023-02-14 16:28:06,776 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020425 Performance: 319.151 ns/day 0.075 hours/ns 36.939 steps/s 2023-02-14 16:28:07,484 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 112.03 -21387 12278 -33665 -33665 0.25803 0.16252 -0.046707 8477 2023-02-14 16:28:09,513 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.020338 Performance: 319.138 ns/day 0.075 hours/ns 36.937 steps/s 2023-02-14 16:28:10,080 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 109.84 -21711 12038 -33749 -33749 0.25918 0.16348 -0.047031 8521.8 2023-02-14 16:28:12,211 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020284 Performance: 319.142 ns/day 0.075 hours/ns 36.938 steps/s 2023-02-14 16:28:12,818 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 111.23 -21607 12191 -33798 -33798 0.25901 0.16551 -0.045564 8540.3 2023-02-14 16:28:14,933 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020376 Performance: 319.135 ns/day 0.075 hours/ns 36.937 steps/s 2023-02-14 16:28:15,530 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 109.57 -21718 12009 -33727 -33727 0.25958 0.16637 -0.044579 8581.9 2023-02-14 16:28:17,630 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.020386 Performance: 319.140 ns/day 0.075 hours/ns 36.937 steps/s 2023-02-14 16:28:18,274 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 2550 111.17 -21467 12184 -33652 -33652 0.26238 0.1674 -0.045241 8644 2023-02-14 16:28:20,301 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.020593 Performance: 319.156 ns/day 0.075 hours/ns 36.939 steps/s 2023-02-14 16:28:21,104 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 109.71 -21719 12025 -33743 -33743 0.26421 0.16675 -0.045907 8679.5 2023-02-14 16:28:23,244 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.020374 Performance: 319.048 ns/day 0.075 hours/ns 36.927 steps/s 2023-02-14 16:28:23,916 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 110.27 -21739 12086 -33825 -33825 0.26573 0.16715 -0.046041 8714.8 2023-02-14 16:28:25,961 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020326 Performance: 319.044 ns/day 0.075 hours/ns 36.926 steps/s 2023-02-14 16:28:26,410 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 109.73 -22002 12026 -34028 -34028 0.26704 0.16732 -0.044574 8742.8 2023-02-14 16:28:28,701 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.020392 Performance: 319.030 ns/day 0.075 hours/ns 36.925 steps/s 2023-02-14 16:28:29,189 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 110.46 -21760 12107 -33867 -33867 0.26741 0.1669 -0.043707 8782.9 2023-02-14 16:28:31,383 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020539 Performance: 319.042 ns/day 0.075 hours/ns 36.926 steps/s 2023-02-14 16:28:31,966 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 110.93 -21549 12158 -33707 -33707 0.26836 0.16736 -0.044612 8813.9 2023-02-14 16:28:34,045 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020370 Performance: 319.062 ns/day 0.075 hours/ns 36.928 steps/s 2023-02-14 16:28:34,682 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 109.88 -21535 12043 -33579 -33579 0.26883 0.16837 -0.04586 8856.3 2023-02-14 16:28:36,705 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.020349 Performance: 319.084 ns/day 0.075 hours/ns 36.931 steps/s 2023-02-14 16:28:37,290 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 108.32 -21964 11872 -33836 -33836 0.26998 0.1687 -0.046155 8867.4 2023-02-14 16:28:39,420 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020466 Performance: 319.081 ns/day 0.075 hours/ns 36.931 steps/s 2023-02-14 16:28:39,985 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 108.86 -22055 11932 -33987 -33987 0.26882 0.1695 -0.04625 8898.9 2023-02-14 16:28:42,146 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020361 Performance: 319.072 ns/day 0.075 hours/ns 36.930 steps/s 2023-02-14 16:28:42,830 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 107.93 -21981 11829 -33810 -33810 0.27123 0.16904 -0.047024 8942.5 2023-02-14 16:28:44,897 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.020403 Performance: 319.053 ns/day 0.075 hours/ns 36.927 steps/s 2023-02-14 16:28:45,559 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 2650 107.86 -21897 11822 -33718 -33718 0.27236 0.17056 -0.047096 8960.3 2023-02-14 16:28:47,583 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.020424 Performance: 319.063 ns/day 0.075 hours/ns 36.929 steps/s 2023-02-14 16:28:48,451 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 111.11 -21805 12178 -33982 -33982 0.27382 0.16974 -0.048574 8994.9 2023-02-14 16:28:50,496 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020351 Performance: 318.973 ns/day 0.075 hours/ns 36.918 steps/s 2023-02-14 16:28:51,221 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 109.82 -21884 12036 -33920 -33920 0.27502 0.17047 -0.048422 9032.3 2023-02-14 16:28:53,264 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.020311 Performance: 318.946 ns/day 0.075 hours/ns 36.915 steps/s 2023-02-14 16:28:54,089 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 110.66 -21556 12129 -33685 -33685 0.27539 0.1709 -0.049031 9062.9 2023-02-14 16:28:56,202 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.020437 Performance: 318.846 ns/day 0.075 hours/ns 36.904 steps/s 2023-02-14 16:28:57,368 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 110.92 -21490 12157 -33647 -33647 0.27651 0.17108 -0.048746 9101.4 2023-02-14 16:28:59,712 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.020505 Performance: 318.498 ns/day 0.075 hours/ns 36.863 steps/s 2023-02-14 16:29:00,397 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 111.88 -21523 12262 -33785 -33785 0.27857 0.17205 -0.048803 9126 2023-02-14 16:29:02,425 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.020485 Performance: 318.498 ns/day 0.075 hours/ns 36.863 steps/s 2023-02-14 16:29:03,147 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 108.7 -21751 11913 -33664 -33664 0.27963 0.17362 -0.049146 9154.3 2023-02-14 16:29:05,223 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020494 Performance: 318.461 ns/day 0.075 hours/ns 36.859 steps/s 2023-02-14 16:29:05,873 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 110.51 -21824 12112 -33935 -33935 0.28125 0.1733 -0.050384 9168.6 2023-02-14 16:29:08,038 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020598 Performance: 318.417 ns/day 0.075 hours/ns 36.854 steps/s 2023-02-14 16:29:08,567 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 110.51 -21669 12112 -33780 -33780 0.28198 0.17369 -0.049955 9201.8 2023-02-14 16:29:10,759 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020361 Performance: 318.414 ns/day 0.075 hours/ns 36.853 steps/s 2023-02-14 16:29:11,839 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 109.86 -21702 12040 -33743 -33743 0.28335 0.1738 -0.050098 9235.6 2023-02-14 16:29:13,912 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.020362 Performance: 318.227 ns/day 0.075 hours/ns 36.832 steps/s 2023-02-14 16:29:14,553 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 109.15 -21717 11963 -33679 -33679 0.28485 0.17353 -0.05025 9290.9 2023-02-14 16:29:16,783 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.020412 Performance: 318.160 ns/day 0.075 hours/ns 36.824 steps/s 2023-02-14 16:29:17,456 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 109.27 -21929 11976 -33905 -33905 0.28474 0.17411 -0.050098 9314.5 2023-02-14 16:29:19,653 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.020584 Performance: 318.095 ns/day 0.075 hours/ns 36.817 steps/s 2023-02-14 16:29:20,848 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 108.84 -21929 11929 -33858 -33858 0.28604 0.17449 -0.049808 9357.5 2023-02-14 16:29:22,878 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020545 Performance: 317.881 ns/day 0.075 hours/ns 36.792 steps/s 2023-02-14 16:29:23,667 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 108.96 -21814 11942 -33756 -33756 0.28605 0.17502 -0.049984 9403.3 2023-02-14 16:29:25,728 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020517 Performance: 317.826 ns/day 0.076 hours/ns 36.785 steps/s 2023-02-14 16:29:26,272 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 109.51 -21802 12002 -33804 -33804 0.28607 0.1746 -0.05026 9417.3 2023-02-14 16:29:28,454 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.020333 Performance: 317.822 ns/day 0.076 hours/ns 36.785 steps/s 2023-02-14 16:29:29,178 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 109.85 -21789 12040 -33829 -33829 0.28685 0.17443 -0.051355 9414.4 2023-02-14 16:29:31,210 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.020414 Performance: 317.807 ns/day 0.076 hours/ns 36.783 steps/s 2023-02-14 16:29:31,672 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 109.81 -21830 12035 -33866 -33866 0.28769 0.17631 -0.050555 9462 2023-02-14 16:29:33,889 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020443 Performance: 317.823 ns/day 0.076 hours/ns 36.785 steps/s 2023-02-14 16:29:34,615 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 107.93 -22036 11829 -33865 -33865 0.28885 0.17788 -0.049641 9498.4 2023-02-14 16:29:36,706 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020439 Performance: 317.783 ns/day 0.076 hours/ns 36.780 steps/s 2023-02-14 16:29:37,429 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 110.79 -21721 12143 -33864 -33864 0.28952 0.17811 -0.050289 9534.7 2023-02-14 16:29:39,478 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.039158 Performance: 317.760 ns/day 0.076 hours/ns 36.778 steps/s 2023-02-14 16:29:40,071 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 111.41 -21282 12211 -33493 -33493 0.2915 0.17953 -0.04905 9582.6 2023-02-14 16:29:42,135 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020423 Performance: 317.786 ns/day 0.076 hours/ns 36.781 steps/s 2023-02-14 16:29:42,768 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 109.06 -21509 11953 -33462 -33462 0.29308 0.1806 -0.048812 9622.2 2023-02-14 16:29:44,840 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.020553 Performance: 317.792 ns/day 0.076 hours/ns 36.781 steps/s 2023-02-14 16:29:45,570 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 109.72 -22025 12025 -34050 -34050 0.2937 0.18055 -0.048803 9613.6 2023-02-14 16:29:47,630 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020503 Performance: 317.763 ns/day 0.076 hours/ns 36.778 steps/s 2023-02-14 16:29:48,286 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 111.07 -21861 12173 -34035 -34035 0.29457 0.18127 -0.047698 9651.4 2023-02-14 16:29:50,325 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.020570 Performance: 317.772 ns/day 0.076 hours/ns 36.779 steps/s 2023-02-14 16:29:50,863 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 109.12 -21801 11960 -33761 -33761 0.2952 0.18 -0.04766 9699.9 2023-02-14 16:29:53,045 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.020488 Performance: 317.772 ns/day 0.076 hours/ns 36.779 steps/s 2023-02-14 16:29:53,660 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 108.83 -21818 11928 -33745 -33745 0.29611 0.18081 -0.048031 9726.2 2023-02-14 16:29:55,723 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020451 Performance: 317.788 ns/day 0.076 hours/ns 36.781 steps/s 2023-02-14 16:29:56,163 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 109.85 -21876 12040 -33916 -33916 0.29716 0.18161 -0.048098 9736.8 2023-02-14 16:29:59,221 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.020296 Performance: 317.476 ns/day 0.076 hours/ns 36.745 steps/s 2023-02-14 16:29:59,934 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 109.79 -21691 12033 -33725 -33725 0.29866 0.1825 -0.048422 9785 2023-02-14 16:30:02,073 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.020457 Performance: 317.424 ns/day 0.076 hours/ns 36.739 steps/s 2023-02-14 16:30:02,767 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 2920 109.7 -22012 12023 -34035 -34035 0.29967 0.18355 -0.048669 9818.5 2023-02-14 16:30:04,815 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.020451 Performance: 317.416 ns/day 0.076 hours/ns 36.738 steps/s 2023-02-14 16:30:05,236 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 110.72 -21622 12135 -33757 -33757 0.30019 0.18342 -0.048069 9856.9 2023-02-14 16:30:07,536 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020480 Performance: 317.416 ns/day 0.076 hours/ns 36.738 steps/s 2023-02-14 16:30:08,230 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 111.65 -21529 12237 -33766 -33766 0.30012 0.18465 -0.048536 9911.6 2023-02-14 16:30:10,275 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020469 Performance: 317.409 ns/day 0.076 hours/ns 36.737 steps/s 2023-02-14 16:30:10,727 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 109.76 -21606 12030 -33636 -33636 0.30145 0.18512 -0.047374 9933 2023-02-14 16:30:12,909 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.020426 Performance: 317.444 ns/day 0.076 hours/ns 36.741 steps/s 2023-02-14 16:30:13,564 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 109.76 -21825 12030 -33855 -33855 0.30329 0.18538 -0.047831 9971.7 2023-02-14 16:30:15,617 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020410 Performance: 317.450 ns/day 0.076 hours/ns 36.742 steps/s 2023-02-14 16:30:16,237 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 110.23 -21639 12081 -33720 -33720 0.30364 0.18649 -0.047965 9990.2 2023-02-14 16:30:18,308 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020478 Performance: 317.461 ns/day 0.076 hours/ns 36.743 steps/s 2023-02-14 16:30:18,993 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 111.48 -21311 12219 -33530 -33530 0.30537 0.1879 -0.047036 10040 2023-02-14 16:30:21,169 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020452 Performance: 317.407 ns/day 0.076 hours/ns 36.737 steps/s 2023-02-14 16:30:21,660 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 107.92 -21945 11829 -33773 -33773 0.30699 0.18877 -0.046041 10075 2023-02-14 16:30:23,841 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020298 Performance: 317.426 ns/day 0.076 hours/ns 36.739 steps/s 2023-02-14 16:30:24,261 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 110.01 -21915 12058 -33973 -33973 0.30809 0.18972 -0.045412 10111 2023-02-14 16:30:26,577 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020343 Performance: 317.421 ns/day 0.076 hours/ns 36.739 steps/s 2023-02-14 16:30:27,254 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 112.02 -21501 12278 -33779 -33779 0.30985 0.18948 -0.046241 10167 2023-02-14 16:30:29,328 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.020370 Performance: 317.410 ns/day 0.076 hours/ns 36.737 steps/s 2023-02-14 16:30:29,960 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 110.3 -21588 12089 -33677 -33677 0.30996 0.189 -0.046641 10195 2023-02-14 16:30:31,991 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.020380 Performance: 317.433 ns/day 0.076 hours/ns 36.740 steps/s 2023-02-14 16:30:33,612 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 110.45 -21674 12106 -33780 -33780 0.31115 0.19037 -0.046174 10213 2023-02-14 16:30:35,775 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.020538 Performance: 317.026 ns/day 0.076 hours/ns 36.693 steps/s 2023-02-14 16:30:36,409 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 110.84 -21634 12148 -33782 -33782 0.3117 0.19083 -0.046212 10258 2023-02-14 16:30:38,435 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020505 Performance: 317.051 ns/day 0.076 hours/ns 36.696 steps/s 2023-02-14 16:30:38,938 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 108.94 -21722 11940 -33662 -33662 0.31307 0.19119 -0.047226 10308 2023-02-14 16:30:41,270 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.022894 Performance: 317.009 ns/day 0.076 hours/ns 36.691 steps/s 2023-02-14 16:30:42,061 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 110.99 -21646 12164 -33810 -33810 0.31337 0.19109 -0.048136 10327 2023-02-14 16:30:44,167 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020567 Performance: 316.944 ns/day 0.076 hours/ns 36.683 steps/s 2023-02-14 16:30:44,726 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 109.94 -21598 12049 -33647 -33647 0.31343 0.19064 -0.048269 10372 2023-02-14 16:30:47,178 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020450 Performance: 316.836 ns/day 0.076 hours/ns 36.671 steps/s 2023-02-14 16:30:47,876 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 108.84 -21776 11929 -33705 -33705 0.31503 0.19139 -0.048384 10394 2023-02-14 16:30:49,902 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020424 Performance: 316.838 ns/day 0.076 hours/ns 36.671 steps/s 2023-02-14 16:30:51,458 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 111.08 -21660 12174 -33834 -33834 0.31554 0.19123 -0.047888 10425 2023-02-14 16:30:53,661 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.020352 Performance: 316.451 ns/day 0.076 hours/ns 36.626 steps/s 2023-02-14 16:30:55,687 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 110.24 -21660 12082 -33742 -33742 0.31646 0.19122 -0.047888 10478 2023-02-14 16:30:57,927 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.020443 Performance: 315.880 ns/day 0.076 hours/ns 36.560 steps/s 2023-02-14 16:30:58,635 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 111.48 -21457 12219 -33675 -33675 0.31647 0.19148 -0.048441 10514 2023-02-14 16:31:00,658 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020368 Performance: 315.881 ns/day 0.076 hours/ns 36.560 steps/s 2023-02-14 16:31:01,324 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 110.93 -21498 12158 -33656 -33656 0.31655 0.19266 -0.048155 10559 2023-02-14 16:31:03,370 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020652 Performance: 315.890 ns/day 0.076 hours/ns 36.561 steps/s 2023-02-14 16:31:04,197 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 110.25 -21686 12083 -33769 -33769 0.31775 0.19192 -0.048488 10579 2023-02-14 16:31:06,251 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.020577 Performance: 315.836 ns/day 0.076 hours/ns 36.555 steps/s 2023-02-14 16:31:07,038 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 109.55 -21465 12006 -33471 -33471 0.31908 0.19202 -0.048155 10631 2023-02-14 16:31:09,256 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020684 Performance: 315.738 ns/day 0.076 hours/ns 36.544 steps/s 2023-02-14 16:31:10,230 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 109.25 -21643 11974 -33616 -33616 0.31888 0.19127 -0.048441 10668 2023-02-14 16:31:12,373 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020599 Performance: 315.599 ns/day 0.076 hours/ns 36.528 steps/s 2023-02-14 16:31:13,637 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 108.12 -22053 11851 -33904 -33904 0.31948 0.19239 -0.047698 10707 2023-02-14 16:31:15,779 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020392 Performance: 315.356 ns/day 0.076 hours/ns 36.499 steps/s 2023-02-14 16:31:16,458 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 3170 109.4 -21972 11991 -33963 -33963 0.32048 0.19371 -0.048536 10726 2023-02-14 16:31:18,655 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020615 Performance: 315.306 ns/day 0.076 hours/ns 36.494 steps/s 2023-02-14 16:31:19,873 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 110.67 -21505 12129 -33634 -33634 0.32195 0.19542 -0.049908 10789 2023-02-14 16:31:21,898 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020513 Performance: 315.125 ns/day 0.076 hours/ns 36.473 steps/s 2023-02-14 16:31:22,716 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 110.63 -21565 12126 -33690 -33690 0.3223 0.19556 -0.050041 10820 2023-02-14 16:31:25,442 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020317 Performance: 314.837 ns/day 0.076 hours/ns 36.440 steps/s 2023-02-14 16:31:26,012 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 109.54 -21641 12005 -33646 -33646 0.32169 0.19517 -0.05106 10867 2023-02-14 16:31:28,048 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.020448 Performance: 314.887 ns/day 0.076 hours/ns 36.445 steps/s 2023-02-14 16:31:28,914 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 111.52 -21614 12222 -33837 -33837 0.32326 0.19437 -0.052117 10893 2023-02-14 16:31:31,018 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020562 Performance: 314.806 ns/day 0.076 hours/ns 36.436 steps/s 2023-02-14 16:31:32,095 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 108.98 -21550 11944 -33494 -33494 0.3245 0.19601 -0.051889 10935 2023-02-14 16:31:34,118 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020493 Performance: 314.680 ns/day 0.076 hours/ns 36.421 steps/s 2023-02-14 16:31:34,653 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 110.82 -21476 12146 -33622 -33622 0.32619 0.19668 -0.05105 10971 2023-02-14 16:31:36,871 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020457 Performance: 314.678 ns/day 0.076 hours/ns 36.421 steps/s 2023-02-14 16:31:37,615 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 109.7 -21682 12024 -33705 -33705 0.32758 0.19746 -0.051612 11045 2023-02-14 16:31:39,647 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.020398 Performance: 314.667 ns/day 0.076 hours/ns 36.420 steps/s 2023-02-14 16:31:40,258 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 109.75 -21793 12029 -33823 -33823 0.32874 0.19847 -0.052355 11077 2023-02-14 16:31:42,415 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.020349 Performance: 314.659 ns/day 0.076 hours/ns 36.419 steps/s 2023-02-14 16:31:43,023 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32600 3260 110.62 -21665 12124 -33789 -33789 0.33059 0.19944 -0.052879 11096 2023-02-14 16:31:45,234 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020601 Performance: 314.633 ns/day 0.076 hours/ns 36.416 steps/s 2023-02-14 16:31:45,885 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 111.46 -21632 12216 -33848 -33848 0.33076 0.20009 -0.052689 11145 2023-02-14 16:31:47,912 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020464 Performance: 314.657 ns/day 0.076 hours/ns 36.419 steps/s 2023-02-14 16:31:48,542 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 109.81 -21751 12035 -33786 -33786 0.33295 0.20017 -0.052184 11172 2023-02-14 16:31:50,763 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.020380 Performance: 314.620 ns/day 0.076 hours/ns 36.414 steps/s 2023-02-14 16:31:56,459 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 110.99 -21543 12164 -33707 -33707 0.33325 0.19974 -0.053089 11199 2023-02-14 16:31:58,636 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020425 Performance: 312.851 ns/day 0.077 hours/ns 36.210 steps/s 2023-02-14 16:32:00,426 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 108.55 -21671 11897 -33568 -33568 0.33446 0.20104 -0.054136 11233 2023-02-14 16:32:02,479 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020535 Performance: 312.481 ns/day 0.077 hours/ns 36.167 steps/s 2023-02-14 16:32:03,099 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33100 3310 111.27 -21601 12195 -33796 -33796 0.33461 0.20081 -0.053336 11253 2023-02-14 16:32:05,146 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020352 Performance: 312.514 ns/day 0.077 hours/ns 36.171 steps/s 2023-02-14 16:32:05,719 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 109.72 -21760 12025 -33785 -33785 0.33518 0.20163 -0.054251 11285 2023-02-14 16:32:07,800 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020446 Performance: 312.552 ns/day 0.077 hours/ns 36.175 steps/s 2023-02-14 16:32:08,457 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 110.08 -21592 12065 -33657 -33657 0.33656 0.20138 -0.052841 11323 2023-02-14 16:32:10,491 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.020492 Performance: 312.577 ns/day 0.077 hours/ns 36.178 steps/s 2023-02-14 16:32:11,105 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 111.11 -21360 12177 -33538 -33538 0.33722 0.20096 -0.051984 11361 2023-02-14 16:32:13,193 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020531 Performance: 312.598 ns/day 0.077 hours/ns 36.180 steps/s 2023-02-14 16:32:13,816 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 109.7 -21684 12023 -33708 -33708 0.33958 0.20178 -0.051241 11400 2023-02-14 16:32:15,877 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020389 Performance: 312.625 ns/day 0.077 hours/ns 36.183 steps/s 2023-02-14 16:32:16,327 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 111.21 -21619 12189 -33808 -33808 0.34143 0.20315 -0.050689 11432 2023-02-14 16:32:18,516 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020439 Performance: 312.666 ns/day 0.077 hours/ns 36.188 steps/s 2023-02-14 16:32:18,987 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 107.64 -21975 11797 -33772 -33772 0.34421 0.20397 -0.050603 11460 2023-02-14 16:32:21,164 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.020371 Performance: 312.705 ns/day 0.077 hours/ns 36.193 steps/s 2023-02-14 16:32:21,780 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33800 3380 111.4 -21396 12210 -33606 -33606 0.34482 0.20509 -0.051908 11512 2023-02-14 16:32:24,063 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020525 Performance: 312.660 ns/day 0.077 hours/ns 36.187 steps/s 2023-02-14 16:32:24,960 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 111.3 -21469 12199 -33668 -33668 0.34611 0.20458 -0.052298 11537 2023-02-14 16:32:26,999 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020547 Performance: 312.602 ns/day 0.077 hours/ns 36.181 steps/s 2023-02-14 16:32:27,584 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 108.02 -21866 11839 -33705 -33705 0.34745 0.20534 -0.052546 11563 2023-02-14 16:32:29,922 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020342 Performance: 312.550 ns/day 0.077 hours/ns 36.175 steps/s 2023-02-14 16:32:30,723 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 109.99 -21595 12055 -33650 -33650 0.34788 0.20626 -0.052041 11584 2023-02-14 16:32:32,768 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020392 Performance: 312.522 ns/day 0.077 hours/ns 36.172 steps/s 2023-02-14 16:32:33,337 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 109.66 -21823 12019 -33842 -33842 0.34897 0.20643 -0.052041 11633 2023-02-14 16:32:35,495 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.020390 Performance: 312.535 ns/day 0.077 hours/ns 36.173 steps/s 2023-02-14 16:32:36,132 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 112.85 -21342 12369 -33711 -33711 0.35137 0.20664 -0.052155 11656 2023-02-14 16:32:38,160 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020487 Performance: 312.568 ns/day 0.077 hours/ns 36.177 steps/s 2023-02-14 16:32:38,624 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 111.95 -21588 12270 -33858 -33858 0.35446 0.20688 -0.053146 11684 2023-02-14 16:32:40,914 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.020424 Performance: 312.571 ns/day 0.077 hours/ns 36.177 steps/s 2023-02-14 16:32:41,585 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 111.09 -21691 12176 -33867 -33867 0.35581 0.20757 -0.053101 11711 2023-02-14 16:32:43,610 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020405 Performance: 312.593 ns/day 0.077 hours/ns 36.180 steps/s 2023-02-14 16:32:44,255 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34600 3460 110.4 -21774 12100 -33874 -33874 0.35724 0.20788 -0.053755 11749 2023-02-14 16:32:46,419 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.020415 Performance: 312.579 ns/day 0.077 hours/ns 36.178 steps/s 2023-02-14 16:32:46,795 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 110.31 -21540 12090 -33630 -33630 0.35799 0.2082 -0.05327 11773 2023-02-14 16:32:49,071 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.020341 Performance: 312.615 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 16:32:50,036 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 110.02 -21769 12059 -33828 -33828 0.35867 0.21058 -0.052598 11801 2023-02-14 16:32:52,060 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.020426 Performance: 312.542 ns/day 0.077 hours/ns 36.174 steps/s 2023-02-14 16:32:52,499 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 108.16 -21805 11854 -33660 -33660 0.36021 0.2123 -0.052946 11845 2023-02-14 16:32:54,773 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.020272 Performance: 312.559 ns/day 0.077 hours/ns 36.176 steps/s 2023-02-14 16:32:55,360 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 3500 109.88 -21704 12043 -33746 -33746 0.3596 0.21215 -0.053698 11872 2023-02-14 16:32:57,443 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.020333 Performance: 312.589 ns/day 0.077 hours/ns 36.179 steps/s 2023-02-14 16:32:58,124 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 111.83 -21755 12256 -34011 -34011 0.35973 0.21162 -0.054251 11916 2023-02-14 16:33:00,150 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.020365 Performance: 312.607 ns/day 0.077 hours/ns 36.181 steps/s 2023-02-14 16:33:00,700 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 109.67 -21604 12020 -33624 -33624 0.36273 0.21163 -0.054651 11958 2023-02-14 16:33:02,824 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.020323 Performance: 312.636 ns/day 0.077 hours/ns 36.185 steps/s 2023-02-14 16:33:03,529 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 110.54 -21429 12115 -33544 -33544 0.36358 0.21255 -0.054946 12009 2023-02-14 16:33:05,659 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.020475 Performance: 312.613 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 16:33:06,138 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 111.87 -21362 12261 -33623 -33623 0.36537 0.21177 -0.055108 12040 2023-02-14 16:33:08,313 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020341 Performance: 312.648 ns/day 0.077 hours/ns 36.186 steps/s 2023-02-14 16:33:09,357 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 111.39 -21488 12209 -33697 -33697 0.36543 0.2127 -0.055675 12078 2023-02-14 16:33:11,406 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020226 Performance: 312.544 ns/day 0.077 hours/ns 36.174 steps/s 2023-02-14 16:33:11,953 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 109.88 -21726 12043 -33769 -33769 0.36646 0.21374 -0.056956 12101 2023-02-14 16:33:14,182 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.020498 Performance: 312.540 ns/day 0.077 hours/ns 36.174 steps/s 2023-02-14 16:33:14,828 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 108.73 -22108 11917 -34025 -34025 0.3679 0.21416 -0.056994 12122 2023-02-14 16:33:16,858 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.020377 Performance: 312.568 ns/day 0.077 hours/ns 36.177 steps/s 2023-02-14 16:33:17,542 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 110.1 -21757 12068 -33824 -33824 0.36904 0.21533 -0.056822 12166 2023-02-14 16:33:19,566 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.020382 Performance: 312.586 ns/day 0.077 hours/ns 36.179 steps/s 2023-02-14 16:33:20,545 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 111.72 -21326 12245 -33571 -33571 0.37017 0.21666 -0.056803 12208 2023-02-14 16:33:22,597 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020320 Performance: 312.502 ns/day 0.077 hours/ns 36.169 steps/s 2023-02-14 16:33:23,289 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 109.36 -21963 11986 -33949 -33949 0.37105 0.21727 -0.05507 12254 2023-02-14 16:33:25,442 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.020467 Performance: 312.477 ns/day 0.077 hours/ns 36.166 steps/s 2023-02-14 16:33:26,090 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 109.82 -21849 12037 -33886 -33886 0.37259 0.21819 -0.055422 12277 2023-02-14 16:33:28,144 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020631 Performance: 312.496 ns/day 0.077 hours/ns 36.169 steps/s 2023-02-14 16:33:28,870 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 109.19 -21687 11968 -33655 -33655 0.37377 0.21791 -0.054765 12317 2023-02-14 16:33:31,118 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020347 Performance: 312.431 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 16:33:31,841 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 110.1 -21520 12067 -33587 -33587 0.37383 0.21853 -0.053736 12358 2023-02-14 16:33:33,877 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020516 Performance: 312.433 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 16:33:34,639 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 109.38 -21837 11988 -33825 -33825 0.37419 0.21933 -0.051965 12384 2023-02-14 16:33:36,703 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020392 Performance: 312.414 ns/day 0.077 hours/ns 36.159 steps/s 2023-02-14 16:33:38,150 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 109.42 -21807 11993 -33800 -33800 0.37663 0.2213 -0.052784 12424 2023-02-14 16:33:40,676 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.020255 Performance: 312.042 ns/day 0.077 hours/ns 36.116 steps/s 2023-02-14 16:33:42,754 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 109.08 -21950 11956 -33906 -33906 0.37675 0.22188 -0.053755 12466 2023-02-14 16:33:44,796 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.020309 Performance: 311.628 ns/day 0.077 hours/ns 36.068 steps/s 2023-02-14 16:33:45,857 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 108.55 -21862 11897 -33759 -33759 0.37747 0.22302 -0.05406 12513 2023-02-14 16:33:48,127 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.020256 Performance: 311.457 ns/day 0.077 hours/ns 36.048 steps/s 2023-02-14 16:33:48,663 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 110.26 -21555 12085 -33640 -33640 0.37812 0.22458 -0.05466 12547 2023-02-14 16:33:50,837 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.020433 Performance: 311.477 ns/day 0.077 hours/ns 36.051 steps/s 2023-02-14 16:33:51,380 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 112.24 -21507 12302 -33809 -33809 0.37968 0.22491 -0.054003 12569 2023-02-14 16:33:53,474 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020447 Performance: 311.518 ns/day 0.077 hours/ns 36.055 steps/s 2023-02-14 16:33:54,123 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 111.92 -21386 12266 -33653 -33653 0.38032 0.22447 -0.054784 12607 2023-02-14 16:33:56,184 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020302 Performance: 311.538 ns/day 0.077 hours/ns 36.058 steps/s 2023-02-14 16:33:56,665 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 110.85 -21614 12149 -33763 -33763 0.38095 0.22575 -0.054303 12637 2023-02-14 16:33:58,809 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.021332 Performance: 311.582 ns/day 0.077 hours/ns 36.063 steps/s 2023-02-14 16:33:59,618 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 108.78 -21887 11923 -33810 -33810 0.38235 0.22637 -0.053965 12673 2023-02-14 16:34:01,903 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020436 Performance: 311.486 ns/day 0.077 hours/ns 36.052 steps/s 2023-02-14 16:34:02,353 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 109.2 -21963 11968 -33931 -33931 0.38406 0.2272 -0.053174 12701 2023-02-14 16:34:04,545 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.021857 Performance: 311.525 ns/day 0.077 hours/ns 36.056 steps/s 2023-02-14 16:34:05,034 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 108.99 -21953 11945 -33898 -33898 0.38462 0.22802 -0.052174 12733 2023-02-14 16:34:07,206 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.020531 Performance: 311.559 ns/day 0.077 hours/ns 36.060 steps/s 2023-02-14 16:34:07,772 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 111.78 -21506 12251 -33757 -33757 0.38667 0.22783 -0.051584 12774 2023-02-14 16:34:09,848 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020325 Performance: 311.598 ns/day 0.077 hours/ns 36.065 steps/s 2023-02-14 16:34:10,467 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 109.86 -21861 12040 -33901 -33901 0.38728 0.22679 -0.052498 12789 2023-02-14 16:34:12,490 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020432 Performance: 311.637 ns/day 0.077 hours/ns 36.069 steps/s 2023-02-14 16:34:12,869 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 111.41 -21565 12211 -33776 -33776 0.38795 0.22868 -0.053794 12839 2023-02-14 16:34:15,163 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020526 Performance: 311.667 ns/day 0.077 hours/ns 36.073 steps/s 2023-02-14 16:34:15,788 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 110.71 -21527 12134 -33662 -33662 0.38817 0.22946 -0.05467 12872 2023-02-14 16:34:17,815 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.020389 Performance: 311.702 ns/day 0.077 hours/ns 36.077 steps/s 2023-02-14 16:34:18,328 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 110.86 -21625 12150 -33775 -33775 0.38932 0.23076 -0.054517 12913 2023-02-14 16:34:20,520 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.020387 Performance: 311.722 ns/day 0.077 hours/ns 36.079 steps/s 2023-02-14 16:34:21,245 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 110.5 -21646 12111 -33757 -33757 0.39105 0.23079 -0.055394 12942 2023-02-14 16:34:23,308 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.020403 Performance: 311.717 ns/day 0.077 hours/ns 36.078 steps/s 2023-02-14 16:34:23,929 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 109.19 -21731 11967 -33698 -33698 0.39213 0.23068 -0.055689 12996 2023-02-14 16:34:26,003 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020555 Performance: 311.740 ns/day 0.077 hours/ns 36.081 steps/s 2023-02-14 16:34:26,600 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38200 3820 110.85 -21603 12149 -33753 -33753 0.39343 0.23131 -0.054789 13005 2023-02-14 16:34:28,656 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020197 Performance: 311.775 ns/day 0.077 hours/ns 36.085 steps/s 2023-02-14 16:34:29,261 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 111.32 -21350 12201 -33551 -33551 0.3937 0.23091 -0.053813 13045 2023-02-14 16:34:31,480 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.020406 Performance: 311.759 ns/day 0.077 hours/ns 36.083 steps/s 2023-02-14 16:34:32,046 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 110.71 -21757 12134 -33891 -33891 0.39522 0.23209 -0.053832 13073 2023-02-14 16:34:34,169 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020259 Performance: 311.783 ns/day 0.077 hours/ns 36.086 steps/s 2023-02-14 16:34:34,708 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 110.69 -21721 12132 -33853 -33853 0.39547 0.23284 -0.053784 13088 2023-02-14 16:34:36,875 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020331 Performance: 311.802 ns/day 0.077 hours/ns 36.088 steps/s 2023-02-14 16:34:37,450 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 109.98 -21782 12054 -33835 -33835 0.39589 0.23354 -0.054022 13132 2023-02-14 16:34:39,611 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020169 Performance: 311.813 ns/day 0.077 hours/ns 36.089 steps/s 2023-02-14 16:34:40,308 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 109.46 -21731 11997 -33728 -33728 0.39717 0.23453 -0.055584 13168 2023-02-14 16:34:42,332 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.020477 Performance: 311.827 ns/day 0.077 hours/ns 36.091 steps/s 2023-02-14 16:34:42,726 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38800 3880 108.67 -21862 11910 -33772 -33772 0.3984 0.23594 -0.054489 13200 2023-02-14 16:34:45,016 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.020456 Performance: 311.852 ns/day 0.077 hours/ns 36.094 steps/s 2023-02-14 16:34:45,665 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 108.29 -21902 11869 -33771 -33771 0.40033 0.23699 -0.053851 13265 2023-02-14 16:34:47,687 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020445 Performance: 311.881 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 16:34:48,428 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 110.2 -21963 12078 -34041 -34041 0.4009 0.23857 -0.053908 13276 2023-02-14 16:34:50,472 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020386 Performance: 311.877 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 16:34:51,026 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 109.19 -21773 11967 -33740 -33740 0.40178 0.2391 -0.052879 13312 2023-02-14 16:34:53,143 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020400 Performance: 311.905 ns/day 0.077 hours/ns 36.100 steps/s 2023-02-14 16:34:53,816 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 110.65 -21822 12128 -33950 -33950 0.40376 0.23978 -0.053393 13326 2023-02-14 16:34:55,915 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.020551 Performance: 311.905 ns/day 0.077 hours/ns 36.100 steps/s 2023-02-14 16:34:56,603 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 108.76 -21680 11921 -33601 -33601 0.4058 0.23973 -0.053184 13376 2023-02-14 16:34:58,628 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020333 Performance: 311.921 ns/day 0.077 hours/ns 36.102 steps/s 2023-02-14 16:34:59,376 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 112.62 -21277 12343 -33621 -33621 0.40718 0.24051 -0.053603 13403 2023-02-14 16:35:01,484 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020464 Performance: 311.896 ns/day 0.077 hours/ns 36.099 steps/s 2023-02-14 16:35:02,138 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 110.29 -21657 12088 -33745 -33745 0.40884 0.2426 -0.05467 13427 2023-02-14 16:35:04,307 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.020303 Performance: 311.881 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 16:35:04,908 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 109.49 -21712 12000 -33712 -33712 0.4096 0.24385 -0.05526 13460 2023-02-14 16:35:06,965 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020328 Performance: 311.913 ns/day 0.077 hours/ns 36.101 steps/s 2023-02-14 16:35:07,682 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 109.19 -21694 11967 -33661 -33661 0.40941 0.24448 -0.055051 13481 2023-02-14 16:35:09,977 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.020586 Performance: 311.845 ns/day 0.077 hours/ns 36.093 steps/s 2023-02-14 16:35:10,641 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 110.24 -21784 12083 -33866 -33866 0.41012 0.24447 -0.056308 13526 2023-02-14 16:35:12,664 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020481 Performance: 311.868 ns/day 0.077 hours/ns 36.096 steps/s 2023-02-14 16:35:13,422 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 112.61 -21538 12343 -33881 -33881 0.41054 0.24569 -0.055708 13551 2023-02-14 16:35:15,495 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020543 Performance: 311.851 ns/day 0.077 hours/ns 36.094 steps/s 2023-02-14 16:35:16,165 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 111.14 -21625 12181 -33806 -33806 0.41229 0.24592 -0.056079 13585 2023-02-14 16:35:18,203 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020402 Performance: 311.869 ns/day 0.077 hours/ns 36.096 steps/s 2023-02-14 16:35:18,745 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 110.57 -21629 12119 -33748 -33748 0.41376 0.24567 -0.055946 13600 2023-02-14 16:35:20,842 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.020435 Performance: 311.906 ns/day 0.077 hours/ns 36.100 steps/s 2023-02-14 16:35:21,576 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 110.45 -21673 12105 -33779 -33779 0.41479 0.24596 -0.056594 13640 2023-02-14 16:35:23,604 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020562 Performance: 311.908 ns/day 0.077 hours/ns 36.100 steps/s 2023-02-14 16:35:24,311 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 110.13 -21595 12070 -33665 -33665 0.41602 0.24679 -0.056917 13666 2023-02-14 16:35:26,430 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020541 Performance: 311.892 ns/day 0.077 hours/ns 36.099 steps/s 2023-02-14 16:35:26,981 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 109.11 -21568 11958 -33526 -33526 0.41576 0.24737 -0.057984 13717 2023-02-14 16:35:29,125 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020432 Performance: 311.913 ns/day 0.077 hours/ns 36.101 steps/s 2023-02-14 16:35:29,777 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 112.29 -21575 12307 -33882 -33882 0.41604 0.24828 -0.059299 13750 2023-02-14 16:35:31,827 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020282 Performance: 311.932 ns/day 0.077 hours/ns 36.103 steps/s 2023-02-14 16:35:32,369 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 110.27 -21577 12086 -33663 -33663 0.41732 0.24859 -0.058689 13805 2023-02-14 16:35:34,609 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.021934 Performance: 311.929 ns/day 0.077 hours/ns 36.103 steps/s 2023-02-14 16:35:35,113 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 108.98 -22092 11944 -34036 -34036 0.41858 0.24976 -0.058708 13827 2023-02-14 16:35:37,326 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.020498 Performance: 311.943 ns/day 0.077 hours/ns 36.105 steps/s 2023-02-14 16:35:38,017 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 110.47 -21824 12107 -33931 -33931 0.42018 0.25059 -0.059622 13862 2023-02-14 16:35:40,045 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020439 Performance: 311.957 ns/day 0.077 hours/ns 36.106 steps/s 2023-02-14 16:35:40,699 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 110.82 -21787 12146 -33934 -33934 0.42155 0.25198 -0.059508 13889 2023-02-14 16:35:42,730 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020304 Performance: 311.981 ns/day 0.077 hours/ns 36.109 steps/s 2023-02-14 16:35:43,372 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 111.14 -21467 12181 -33649 -33649 0.42138 0.25207 -0.059565 13938 2023-02-14 16:35:45,413 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020279 Performance: 312.004 ns/day 0.077 hours/ns 36.112 steps/s 2023-02-14 16:35:45,856 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 110.47 -21705 12108 -33813 -33813 0.4202 0.25329 -0.058975 13954 2023-02-14 16:35:48,068 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020509 Performance: 312.036 ns/day 0.077 hours/ns 36.115 steps/s 2023-02-14 16:35:48,736 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 110.33 -21976 12092 -34068 -34068 0.4196 0.25594 -0.058403 13965 2023-02-14 16:35:50,797 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020441 Performance: 312.046 ns/day 0.077 hours/ns 36.116 steps/s 2023-02-14 16:35:51,519 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 111.03 -21634 12169 -33802 -33802 0.41972 0.25613 -0.058956 14027 2023-02-14 16:35:53,545 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.020399 Performance: 312.052 ns/day 0.077 hours/ns 36.117 steps/s 2023-02-14 16:35:54,059 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 109.68 -21602 12021 -33623 -33623 0.42042 0.25667 -0.058651 14051 2023-02-14 16:35:56,250 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.020491 Performance: 312.069 ns/day 0.077 hours/ns 36.119 steps/s 2023-02-14 16:35:56,923 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 111.1 -21432 12176 -33609 -33609 0.42149 0.25769 -0.058441 14087 2023-02-14 16:35:58,949 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020240 Performance: 312.088 ns/day 0.077 hours/ns 36.121 steps/s 2023-02-14 16:35:59,602 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 109.64 -21839 12017 -33856 -33856 0.42154 0.25826 -0.059908 14112 2023-02-14 16:36:01,629 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.020294 Performance: 312.112 ns/day 0.077 hours/ns 36.124 steps/s 2023-02-14 16:36:02,421 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 110.15 -21601 12072 -33674 -33674 0.42253 0.25961 -0.059646 14141 2023-02-14 16:36:04,445 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.020424 Performance: 312.099 ns/day 0.077 hours/ns 36.123 steps/s 2023-02-14 16:36:05,112 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41800 4180 108.85 -21966 11931 -33897 -33897 0.42366 0.25914 -0.059813 14188 2023-02-14 16:36:07,135 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.020534 Performance: 312.120 ns/day 0.077 hours/ns 36.125 steps/s 2023-02-14 16:36:07,601 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 108.44 -21863 11885 -33748 -33748 0.42429 0.26139 -0.059099 14230 2023-02-14 16:36:09,779 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020533 Performance: 312.154 ns/day 0.077 hours/ns 36.129 steps/s 2023-02-14 16:36:10,444 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 110.7 -21667 12133 -33800 -33800 0.42477 0.26167 -0.059365 14239 2023-02-14 16:36:12,464 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020238 Performance: 312.176 ns/day 0.077 hours/ns 36.131 steps/s 2023-02-14 16:36:13,113 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 110.16 -21504 12074 -33578 -33578 0.4247 0.26215 -0.060156 14309 2023-02-14 16:36:15,150 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020518 Performance: 312.198 ns/day 0.077 hours/ns 36.134 steps/s 2023-02-14 16:36:15,865 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 111.09 -21586 12176 -33762 -33762 0.42389 0.26215 -0.060184 14345 2023-02-14 16:36:17,894 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020359 Performance: 312.204 ns/day 0.077 hours/ns 36.135 steps/s 2023-02-14 16:36:18,357 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 109.91 -21793 12046 -33838 -33838 0.42385 0.26255 -0.059965 14362 2023-02-14 16:36:20,548 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020303 Performance: 312.234 ns/day 0.077 hours/ns 36.138 steps/s 2023-02-14 16:36:21,055 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 110.69 -21680 12131 -33811 -33811 0.42414 0.26268 -0.059832 14400 2023-02-14 16:36:23,256 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.020426 Performance: 312.250 ns/day 0.077 hours/ns 36.140 steps/s 2023-02-14 16:36:23,844 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 110.54 -21573 12115 -33689 -33689 0.42505 0.26328 -0.059889 14439 2023-02-14 16:36:25,905 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.020268 Performance: 312.281 ns/day 0.077 hours/ns 36.144 steps/s 2023-02-14 16:36:26,291 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 109.73 -21390 12026 -33417 -33417 0.42572 0.26525 -0.058832 14473 2023-02-14 16:36:28,535 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020419 Performance: 312.317 ns/day 0.077 hours/ns 36.148 steps/s 2023-02-14 16:36:29,241 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 111.49 -21663 12219 -33882 -33882 0.4255 0.26573 -0.058822 14487 2023-02-14 16:36:31,271 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020396 Performance: 312.325 ns/day 0.077 hours/ns 36.149 steps/s 2023-02-14 16:36:31,776 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 110.66 -21766 12129 -33895 -33895 0.4263 0.26516 -0.058679 14515 2023-02-14 16:36:34,035 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020500 Performance: 312.326 ns/day 0.077 hours/ns 36.149 steps/s 2023-02-14 16:36:34,505 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 108.8 -21865 11925 -33790 -33790 0.42719 0.26702 -0.059318 14554 2023-02-14 16:36:36,792 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020484 Performance: 312.328 ns/day 0.077 hours/ns 36.149 steps/s 2023-02-14 16:36:37,432 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 110.31 -21410 12090 -33500 -33500 0.42787 0.26866 -0.059546 14603 2023-02-14 16:36:39,499 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.020453 Performance: 312.344 ns/day 0.077 hours/ns 36.151 steps/s 2023-02-14 16:36:40,218 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 110.78 -21674 12142 -33816 -33816 0.42962 0.26937 -0.058594 14627 2023-02-14 16:36:42,250 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020529 Performance: 312.348 ns/day 0.077 hours/ns 36.151 steps/s 2023-02-14 16:36:42,870 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 110.02 -21583 12058 -33641 -33641 0.43094 0.26922 -0.059546 14636 2023-02-14 16:36:45,113 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020440 Performance: 312.323 ns/day 0.077 hours/ns 36.148 steps/s 2023-02-14 16:36:45,685 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 110.55 -21720 12116 -33836 -33836 0.4329 0.27056 -0.058594 14676 2023-02-14 16:36:47,706 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020430 Performance: 312.368 ns/day 0.077 hours/ns 36.154 steps/s 2023-02-14 16:36:48,346 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 109.81 -21797 12035 -33832 -33832 0.43431 0.27072 -0.058594 14712 2023-02-14 16:36:50,370 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.020402 Performance: 312.394 ns/day 0.077 hours/ns 36.157 steps/s 2023-02-14 16:36:51,588 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 110.4 -21609 12100 -33710 -33710 0.43535 0.27184 -0.057003 14721 2023-02-14 16:36:53,614 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020422 Performance: 312.270 ns/day 0.077 hours/ns 36.142 steps/s 2023-02-14 16:36:54,275 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 109.59 -21725 12012 -33737 -33737 0.43743 0.27234 -0.055698 14763 2023-02-14 16:36:56,320 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020515 Performance: 312.286 ns/day 0.077 hours/ns 36.144 steps/s 2023-02-14 16:36:56,997 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 110.23 -21964 12081 -34045 -34045 0.43871 0.27316 -0.056656 14768 2023-02-14 16:36:59,017 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020296 Performance: 312.304 ns/day 0.077 hours/ns 36.146 steps/s 2023-02-14 16:36:59,414 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 111.28 -21680 12196 -33876 -33876 0.43858 0.27287 -0.057013 14808 2023-02-14 16:37:01,684 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.020407 Performance: 312.330 ns/day 0.077 hours/ns 36.149 steps/s 2023-02-14 16:37:02,336 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 111.16 -21530 12183 -33713 -33713 0.43991 0.27374 -0.057298 14833 2023-02-14 16:37:04,389 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.020420 Performance: 312.345 ns/day 0.077 hours/ns 36.151 steps/s 2023-02-14 16:37:05,061 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 111.05 -21573 12171 -33744 -33744 0.44105 0.27485 -0.056917 14867 2023-02-14 16:37:07,083 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020408 Performance: 312.364 ns/day 0.077 hours/ns 36.153 steps/s 2023-02-14 16:37:07,698 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 110.17 -21673 12075 -33748 -33748 0.44311 0.27522 -0.057013 14902 2023-02-14 16:37:09,734 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020280 Performance: 312.393 ns/day 0.077 hours/ns 36.157 steps/s 2023-02-14 16:37:10,385 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44200 4420 110.83 -21642 12147 -33789 -33789 0.44518 0.27663 -0.057565 14924 2023-02-14 16:37:12,411 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.020405 Performance: 312.416 ns/day 0.077 hours/ns 36.159 steps/s 2023-02-14 16:37:13,029 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 110.08 -21738 12065 -33803 -33803 0.44568 0.27685 -0.058118 14978 2023-02-14 16:37:15,082 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.020408 Performance: 312.440 ns/day 0.077 hours/ns 36.162 steps/s 2023-02-14 16:37:15,860 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 110.25 -21491 12083 -33574 -33574 0.44584 0.27674 -0.058156 15015 2023-02-14 16:37:17,882 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.020374 Performance: 312.431 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 16:37:18,514 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 110.43 -21662 12104 -33766 -33766 0.44723 0.27746 -0.057765 15030 2023-02-14 16:37:20,535 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.020368 Performance: 312.459 ns/day 0.077 hours/ns 36.164 steps/s 2023-02-14 16:37:21,001 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 109.21 -21982 11970 -33952 -33952 0.44806 0.27836 -0.058179 15062 2023-02-14 16:37:23,182 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020322 Performance: 312.490 ns/day 0.077 hours/ns 36.168 steps/s 2023-02-14 16:37:23,838 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 109.34 -21705 11984 -33689 -33689 0.44951 0.27944 -0.057889 15095 2023-02-14 16:37:25,880 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020313 Performance: 312.506 ns/day 0.077 hours/ns 36.170 steps/s 2023-02-14 16:37:26,529 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 109.61 -21571 12013 -33584 -33584 0.44963 0.27946 -0.05806 15140 2023-02-14 16:37:28,553 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.020208 Performance: 312.529 ns/day 0.077 hours/ns 36.172 steps/s 2023-02-14 16:37:29,168 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 111.58 -21539 12229 -33768 -33768 0.45084 0.28123 -0.057479 15170 2023-02-14 16:37:31,232 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.020368 Performance: 312.551 ns/day 0.077 hours/ns 36.175 steps/s 2023-02-14 16:37:31,878 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 4500 110.44 -21827 12104 -33931 -33931 0.45138 0.28042 -0.057898 15193 2023-02-14 16:37:33,923 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020355 Performance: 312.569 ns/day 0.077 hours/ns 36.177 steps/s 2023-02-14 16:37:34,560 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 112.03 -21635 12279 -33914 -33914 0.45237 0.28228 -0.05707 15248 2023-02-14 16:37:36,593 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.020333 Performance: 312.593 ns/day 0.077 hours/ns 36.180 steps/s 2023-02-14 16:37:37,002 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 110.89 -21684 12153 -33837 -33837 0.45408 0.28325 -0.057098 15288 2023-02-14 16:37:39,374 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.020477 Performance: 312.589 ns/day 0.077 hours/ns 36.179 steps/s 2023-02-14 16:37:40,087 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 111.15 -21519 12182 -33701 -33701 0.45646 0.28377 -0.056613 15319 2023-02-14 16:37:42,111 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.020477 Performance: 312.595 ns/day 0.077 hours/ns 36.180 steps/s 2023-02-14 16:37:42,606 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 110.67 -21454 12130 -33584 -33584 0.45585 0.28404 -0.056375 15374 2023-02-14 16:37:44,813 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.020438 Performance: 312.611 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 16:37:45,278 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 110.39 -21602 12098 -33700 -33700 0.45735 0.28464 -0.055851 15381 2023-02-14 16:37:47,465 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.020291 Performance: 312.639 ns/day 0.077 hours/ns 36.185 steps/s 2023-02-14 16:37:47,972 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 109.84 -21874 12039 -33913 -33913 0.45816 0.2862 -0.056222 15424 2023-02-14 16:37:50,116 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.020489 Performance: 312.666 ns/day 0.077 hours/ns 36.188 steps/s 2023-02-14 16:37:50,651 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 110.45 -21770 12106 -33876 -33876 0.45995 0.28672 -0.05627 15452 2023-02-14 16:37:52,824 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020351 Performance: 312.680 ns/day 0.077 hours/ns 36.190 steps/s 2023-02-14 16:37:53,352 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 110.49 -21705 12110 -33815 -33815 0.4606 0.28628 -0.056917 15469 2023-02-14 16:37:55,524 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020348 Performance: 312.696 ns/day 0.077 hours/ns 36.192 steps/s 2023-02-14 16:37:55,921 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 108.48 -21818 11889 -33708 -33708 0.46193 0.28712 -0.056537 15529 2023-02-14 16:37:58,184 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020290 Performance: 312.721 ns/day 0.077 hours/ns 36.195 steps/s 2023-02-14 16:37:58,670 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 111.28 -21762 12197 -33959 -33959 0.46098 0.28899 -0.05646 15536 2023-02-14 16:38:00,860 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020307 Performance: 312.742 ns/day 0.077 hours/ns 36.197 steps/s 2023-02-14 16:38:01,349 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 111.72 -21593 12244 -33838 -33838 0.46118 0.28969 -0.056803 15593 2023-02-14 16:38:03,529 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020452 Performance: 312.765 ns/day 0.077 hours/ns 36.200 steps/s 2023-02-14 16:38:04,377 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 110.1 -21403 12067 -33470 -33470 0.46231 0.28897 -0.058365 15635 2023-02-14 16:38:06,440 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020609 Performance: 312.729 ns/day 0.077 hours/ns 36.195 steps/s 2023-02-14 16:38:07,252 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 109.67 -21793 12020 -33813 -33813 0.46316 0.28872 -0.05947 15651 2023-02-14 16:38:09,414 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020415 Performance: 312.677 ns/day 0.077 hours/ns 36.189 steps/s 2023-02-14 16:38:10,071 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 110.59 -21671 12121 -33792 -33792 0.46435 0.29034 -0.060341 15693 2023-02-14 16:38:12,225 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.020340 Performance: 312.666 ns/day 0.077 hours/ns 36.188 steps/s 2023-02-14 16:38:12,874 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 109.69 -21877 12022 -33899 -33899 0.46532 0.29024 -0.060753 15713 2023-02-14 16:38:14,921 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020533 Performance: 312.682 ns/day 0.077 hours/ns 36.190 steps/s 2023-02-14 16:38:15,573 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 109.48 -21683 11999 -33682 -33682 0.46549 0.29031 -0.060661 15801 2023-02-14 16:38:17,591 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020448 Performance: 312.705 ns/day 0.077 hours/ns 36.193 steps/s 2023-02-14 16:38:18,074 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 110.13 -21507 12071 -33578 -33578 0.46648 0.29186 -0.061318 15822 2023-02-14 16:38:20,275 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.020342 Performance: 312.724 ns/day 0.077 hours/ns 36.195 steps/s 2023-02-14 16:38:20,964 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 108.39 -21720 11880 -33600 -33600 0.46712 0.29302 -0.060765 15871 2023-02-14 16:38:22,982 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.020411 Performance: 312.737 ns/day 0.077 hours/ns 36.196 steps/s 2023-02-14 16:38:23,516 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 109.75 -21650 12028 -33679 -33679 0.46757 0.29362 -0.060422 15911 2023-02-14 16:38:25,661 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.020346 Performance: 312.757 ns/day 0.077 hours/ns 36.199 steps/s 2023-02-14 16:38:26,150 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 110.74 -21515 12137 -33652 -33652 0.46986 0.29434 -0.060632 15954 2023-02-14 16:38:28,352 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.020381 Performance: 312.775 ns/day 0.077 hours/ns 36.201 steps/s 2023-02-14 16:38:29,104 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 109.46 -21642 11997 -33638 -33638 0.47069 0.29503 -0.061175 15973 2023-02-14 16:38:31,118 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020245 Performance: 312.774 ns/day 0.077 hours/ns 36.201 steps/s 2023-02-14 16:38:31,913 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 111.07 -21557 12173 -33729 -33729 0.47212 0.29591 -0.060232 16013 2023-02-14 16:38:33,946 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020296 Performance: 312.758 ns/day 0.077 hours/ns 36.199 steps/s 2023-02-14 16:38:35,096 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 109.61 -21820 12013 -33834 -33834 0.47233 0.29552 -0.060842 16046 2023-02-14 16:38:37,315 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020351 Performance: 312.613 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 16:38:38,087 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 109.42 -21897 11992 -33889 -33889 0.47222 0.2959 -0.060537 16095 2023-02-14 16:38:40,110 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020526 Performance: 312.606 ns/day 0.077 hours/ns 36.181 steps/s 2023-02-14 16:38:40,728 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 109.64 -21844 12016 -33860 -33860 0.47203 0.29552 -0.06088 16122 2023-02-14 16:38:42,749 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.020624 Performance: 312.636 ns/day 0.077 hours/ns 36.185 steps/s 2023-02-14 16:38:43,415 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 108.34 -21983 11875 -33858 -33858 0.47302 0.29507 -0.06027 16156 2023-02-14 16:38:45,493 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020279 Performance: 312.640 ns/day 0.077 hours/ns 36.185 steps/s 2023-02-14 16:38:45,890 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 108.81 -21784 11926 -33710 -33710 0.4742 0.29491 -0.060518 16195 2023-02-14 16:38:48,152 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020414 Performance: 312.665 ns/day 0.077 hours/ns 36.188 steps/s 2023-02-14 16:38:48,685 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 111.72 -21657 12245 -33901 -33901 0.47544 0.29576 -0.059051 16235 2023-02-14 16:38:50,846 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.020453 Performance: 312.681 ns/day 0.077 hours/ns 36.190 steps/s 2023-02-14 16:38:51,748 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 110.79 -21528 12142 -33670 -33670 0.47481 0.29754 -0.060156 16258 2023-02-14 16:38:53,790 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020419 Performance: 312.639 ns/day 0.077 hours/ns 36.185 steps/s 2023-02-14 16:38:54,322 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 109.71 -21781 12025 -33806 -33806 0.47408 0.29772 -0.059908 16300 2023-02-14 16:38:56,531 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020367 Performance: 312.644 ns/day 0.077 hours/ns 36.186 steps/s 2023-02-14 16:38:57,304 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 108.68 -21840 11911 -33751 -33751 0.47534 0.29785 -0.059756 16339 2023-02-14 16:38:59,343 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.020323 Performance: 312.633 ns/day 0.077 hours/ns 36.184 steps/s 2023-02-14 16:38:59,981 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 109.13 -21935 11961 -33896 -33896 0.47769 0.29895 -0.060651 16383 2023-02-14 16:39:02,181 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020423 Performance: 312.615 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 16:39:02,924 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 110.57 -21442 12119 -33561 -33561 0.47876 0.29762 -0.060689 16428 2023-02-14 16:39:04,966 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.020410 Performance: 312.610 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 16:39:05,711 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 108.8 -21694 11924 -33618 -33618 0.48116 0.2975 -0.061156 16445 2023-02-14 16:39:07,748 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020388 Performance: 312.606 ns/day 0.077 hours/ns 36.181 steps/s 2023-02-14 16:39:08,444 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 110.6 -21619 12122 -33742 -33742 0.48128 0.2975 -0.061518 16493 2023-02-14 16:39:10,558 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020285 Performance: 312.595 ns/day 0.077 hours/ns 36.180 steps/s 2023-02-14 16:39:11,178 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 108.31 -22064 11871 -33935 -33935 0.48187 0.29762 -0.061451 16530 2023-02-14 16:39:13,236 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.020413 Performance: 312.615 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 16:39:13,775 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 109.62 -21790 12015 -33805 -33805 0.48395 0.29796 -0.060994 16588 2023-02-14 16:39:15,928 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.020339 Performance: 312.632 ns/day 0.077 hours/ns 36.184 steps/s 2023-02-14 16:39:16,677 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 109.94 -21938 12049 -33987 -33987 0.48483 0.29802 -0.060689 16610 2023-02-14 16:39:18,696 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020585 Performance: 312.631 ns/day 0.077 hours/ns 36.184 steps/s 2023-02-14 16:39:19,349 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 109.32 -21807 11982 -33789 -33789 0.48675 0.29749 -0.060756 16670 2023-02-14 16:39:21,394 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020389 Performance: 312.646 ns/day 0.077 hours/ns 36.186 steps/s 2023-02-14 16:39:22,062 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 107.84 -21814 11819 -33633 -33633 0.48727 0.29826 -0.059518 16677 2023-02-14 16:39:24,131 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020264 Performance: 312.652 ns/day 0.077 hours/ns 36.187 steps/s 2023-02-14 16:39:24,785 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 110.67 -21477 12129 -33606 -33606 0.48837 0.2983 -0.059661 16725 2023-02-14 16:39:26,811 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.020310 Performance: 312.671 ns/day 0.077 hours/ns 36.189 steps/s 2023-02-14 16:39:27,459 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 111.83 -21631 12257 -33887 -33887 0.48856 0.29853 -0.060003 16779 2023-02-14 16:39:29,514 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.020303 Performance: 312.685 ns/day 0.077 hours/ns 36.190 steps/s 2023-02-14 16:39:29,956 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 110.49 -21543 12110 -33653 -33653 0.48932 0.30061 -0.060041 16825 2023-02-14 16:39:32,157 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020327 Performance: 312.713 ns/day 0.077 hours/ns 36.194 steps/s 2023-02-14 16:39:32,800 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 110.17 -21681 12075 -33755 -33755 0.48959 0.30044 -0.058899 16847 2023-02-14 16:39:34,841 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.020466 Performance: 312.731 ns/day 0.077 hours/ns 36.196 steps/s 2023-02-14 16:39:35,226 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 110.27 -21623 12085 -33709 -33709 0.49232 0.3019 -0.060113 16896 2023-02-14 16:39:37,532 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.020480 Performance: 312.747 ns/day 0.077 hours/ns 36.198 steps/s 2023-02-14 16:39:38,133 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 108.94 -21844 11940 -33784 -33784 0.4928 0.30249 -0.059222 16954 2023-02-14 16:39:40,266 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.020320 Performance: 312.754 ns/day 0.077 hours/ns 36.198 steps/s 2023-02-14 16:39:40,706 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 109.25 -21804 11974 -33778 -33778 0.4938 0.30269 -0.059756 16979 2023-02-14 16:39:42,886 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020413 Performance: 312.786 ns/day 0.077 hours/ns 36.202 steps/s 2023-02-14 16:39:43,572 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 110.92 -21523 12157 -33680 -33680 0.495 0.30326 -0.060289 17024 2023-02-14 16:39:45,614 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020436 Performance: 312.794 ns/day 0.077 hours/ns 36.203 steps/s 2023-02-14 16:39:46,247 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 111.5 -21538 12221 -33759 -33759 0.49572 0.30358 -0.059013 17056 2023-02-14 16:39:48,271 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.020494 Performance: 312.818 ns/day 0.077 hours/ns 36.206 steps/s 2023-02-14 16:39:49,170 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 110.25 -21897 12084 -33981 -33981 0.49637 0.30329 -0.058556 17081 2023-02-14 16:39:51,197 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.020469 Performance: 312.781 ns/day 0.077 hours/ns 36.201 steps/s 2023-02-14 16:39:51,821 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 109.15 -21927 11963 -33890 -33890 0.4969 0.30342 -0.057927 17113 2023-02-14 16:39:53,954 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.020197 Performance: 312.782 ns/day 0.077 hours/ns 36.202 steps/s 2023-02-14 16:39:54,513 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 112.99 -21293 12384 -33677 -33677 0.49835 0.30503 -0.058022 17172 2023-02-14 16:39:56,638 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020323 Performance: 312.799 ns/day 0.077 hours/ns 36.204 steps/s 2023-02-14 16:39:57,251 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 111.32 -21679 12201 -33880 -33880 0.49895 0.30569 -0.057451 17216 2023-02-14 16:39:59,319 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020473 Performance: 312.818 ns/day 0.077 hours/ns 36.206 steps/s 2023-02-14 16:39:59,854 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50400 5040 110.66 -21685 12128 -33813 -33813 0.49984 0.30652 -0.057432 17242 2023-02-14 16:40:02,024 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020278 Performance: 312.830 ns/day 0.077 hours/ns 36.207 steps/s 2023-02-14 16:40:02,662 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 108.86 -21734 11931 -33665 -33665 0.49988 0.30672 -0.057813 17288 2023-02-14 16:40:04,697 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.022088 Performance: 312.850 ns/day 0.077 hours/ns 36.210 steps/s 2023-02-14 16:40:05,373 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 111.94 -21505 12268 -33774 -33774 0.50167 0.30788 -0.058422 17334 2023-02-14 16:40:07,402 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020253 Performance: 312.863 ns/day 0.077 hours/ns 36.211 steps/s 2023-02-14 16:40:07,794 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 110.35 -21808 12095 -33903 -33903 0.50329 0.30867 -0.058756 17339 2023-02-14 16:40:10,073 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020378 Performance: 312.883 ns/day 0.077 hours/ns 36.213 steps/s 2023-02-14 16:40:10,652 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 110.48 -21504 12109 -33614 -33614 0.505 0.30927 -0.059484 17381 2023-02-14 16:40:12,731 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.020585 Performance: 312.906 ns/day 0.077 hours/ns 36.216 steps/s 2023-02-14 16:40:13,360 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 109.63 -21785 12016 -33801 -33801 0.50552 0.31029 -0.059613 17428 2023-02-14 16:40:15,470 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.020300 Performance: 312.911 ns/day 0.077 hours/ns 36.217 steps/s 2023-02-14 16:40:15,948 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 111.6 -21550 12232 -33782 -33782 0.50753 0.31139 -0.057908 17459 2023-02-14 16:40:18,168 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.020371 Performance: 312.925 ns/day 0.077 hours/ns 36.218 steps/s 2023-02-14 16:40:18,829 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 109.03 -21933 11950 -33883 -33883 0.5081 0.31188 -0.056994 17478 2023-02-14 16:40:20,847 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020362 Performance: 312.943 ns/day 0.077 hours/ns 36.220 steps/s 2023-02-14 16:40:21,512 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 108.18 -21826 11857 -33682 -33682 0.50807 0.31136 -0.056022 17528 2023-02-14 16:40:23,527 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.020484 Performance: 312.961 ns/day 0.077 hours/ns 36.222 steps/s 2023-02-14 16:40:24,027 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 111.06 -21556 12172 -33728 -33728 0.5101 0.31369 -0.054479 17563 2023-02-14 16:40:26,253 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020378 Performance: 312.969 ns/day 0.077 hours/ns 36.223 steps/s 2023-02-14 16:40:26,799 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 111.06 -21664 12172 -33836 -33836 0.51083 0.31423 -0.054955 17602 2023-02-14 16:40:28,991 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020396 Performance: 312.974 ns/day 0.077 hours/ns 36.224 steps/s 2023-02-14 16:40:29,662 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 111.09 -21638 12175 -33813 -33813 0.5116 0.31516 -0.054213 17629 2023-02-14 16:40:31,683 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.020339 Performance: 312.989 ns/day 0.077 hours/ns 36.226 steps/s 2023-02-14 16:40:32,362 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 109.67 -21639 12021 -33659 -33659 0.51193 0.31571 -0.054098 17665 2023-02-14 16:40:34,379 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.020381 Performance: 313.003 ns/day 0.077 hours/ns 36.227 steps/s 2023-02-14 16:40:34,985 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 109.55 -21843 12006 -33850 -33850 0.51321 0.31507 -0.051841 17700 2023-02-14 16:40:37,011 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020441 Performance: 313.031 ns/day 0.077 hours/ns 36.230 steps/s 2023-02-14 16:40:37,614 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 109.62 -21788 12014 -33803 -33803 0.51487 0.31495 -0.052117 17717 2023-02-14 16:40:39,797 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020413 Performance: 313.026 ns/day 0.077 hours/ns 36.230 steps/s 2023-02-14 16:40:40,268 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 108.01 -21793 11838 -33631 -33631 0.51763 0.31649 -0.051584 17761 2023-02-14 16:40:42,452 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.020275 Performance: 313.048 ns/day 0.077 hours/ns 36.232 steps/s 2023-02-14 16:40:42,971 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 109.45 -21713 11996 -33709 -33709 0.51953 0.31735 -0.050022 17798 2023-02-14 16:40:45,164 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020497 Performance: 313.059 ns/day 0.077 hours/ns 36.234 steps/s 2023-02-14 16:40:45,869 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 110.93 -21697 12158 -33854 -33854 0.52007 0.31766 -0.04985 17830 2023-02-14 16:40:47,885 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020378 Performance: 313.067 ns/day 0.077 hours/ns 36.235 steps/s 2023-02-14 16:40:48,551 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 110.92 -21584 12157 -33741 -33741 0.52212 0.31855 -0.049231 17886 2023-02-14 16:40:50,573 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020281 Performance: 313.083 ns/day 0.077 hours/ns 36.236 steps/s 2023-02-14 16:40:51,057 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 109.73 -21794 12027 -33821 -33821 0.52306 0.31995 -0.049679 17911 2023-02-14 16:40:53,243 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020207 Performance: 313.102 ns/day 0.077 hours/ns 36.239 steps/s 2023-02-14 16:40:54,138 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 108.72 -21959 11916 -33875 -33875 0.52353 0.31964 -0.05025 17968 2023-02-14 16:40:56,184 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020249 Performance: 313.063 ns/day 0.077 hours/ns 36.234 steps/s 2023-02-14 16:40:56,808 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 109.79 -21706 12033 -33739 -33739 0.52489 0.31941 -0.048241 18005 2023-02-14 16:40:58,927 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.020279 Performance: 313.067 ns/day 0.077 hours/ns 36.235 steps/s 2023-02-14 16:40:59,435 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 109.93 -21520 12049 -33568 -33568 0.5263 0.31969 -0.048227 18067 2023-02-14 16:41:01,585 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020241 Performance: 313.089 ns/day 0.077 hours/ns 36.237 steps/s 2023-02-14 16:41:02,255 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 108.65 -21944 11908 -33851 -33851 0.52608 0.3206 -0.048555 18070 2023-02-14 16:41:04,554 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.021866 Performance: 313.044 ns/day 0.077 hours/ns 36.232 steps/s 2023-02-14 16:41:05,013 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 109.9 -21827 12045 -33873 -33873 0.52581 0.32166 -0.048117 18137 2023-02-14 16:41:08,171 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.020203 Performance: 312.863 ns/day 0.077 hours/ns 36.211 steps/s 2023-02-14 16:41:08,565 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 110.63 -21602 12126 -33728 -33728 0.52754 0.32116 -0.047888 18169 2023-02-14 16:41:10,674 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.020261 Performance: 312.915 ns/day 0.077 hours/ns 36.217 steps/s 2023-02-14 16:41:11,341 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 109.13 -21853 11961 -33814 -33814 0.52921 0.32266 -0.049431 18212 2023-02-14 16:41:13,362 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.020261 Performance: 312.931 ns/day 0.077 hours/ns 36.219 steps/s 2023-02-14 16:41:13,795 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 110.93 -21655 12158 -33812 -33812 0.53043 0.32261 -0.049965 18219 2023-02-14 16:41:16,084 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020425 Performance: 312.939 ns/day 0.077 hours/ns 36.220 steps/s 2023-02-14 16:41:16,741 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 109 -21748 11946 -33694 -33694 0.53016 0.32324 -0.049793 18279 2023-02-14 16:41:18,787 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020517 Performance: 312.952 ns/day 0.077 hours/ns 36.221 steps/s 2023-02-14 16:41:19,654 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 110.76 -21505 12139 -33644 -33644 0.53214 0.32335 -0.049069 18322 2023-02-14 16:41:21,837 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020493 Performance: 312.890 ns/day 0.077 hours/ns 36.214 steps/s 2023-02-14 16:41:22,436 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 110.29 -21625 12088 -33713 -33713 0.53218 0.32364 -0.050384 18372 2023-02-14 16:41:24,518 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.021839 Performance: 312.907 ns/day 0.077 hours/ns 36.216 steps/s 2023-02-14 16:41:25,061 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 108.12 -21710 11850 -33560 -33560 0.53315 0.32392 -0.051241 18429 2023-02-14 16:41:27,119 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020384 Performance: 312.941 ns/day 0.077 hours/ns 36.220 steps/s 2023-02-14 16:41:27,789 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 110.66 -21496 12129 -33625 -33625 0.53424 0.32438 -0.050289 18455 2023-02-14 16:41:29,820 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020442 Performance: 312.954 ns/day 0.077 hours/ns 36.221 steps/s 2023-02-14 16:41:30,476 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 108.92 -21694 11938 -33632 -33632 0.53609 0.32512 -0.050403 18480 2023-02-14 16:41:32,491 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020245 Performance: 312.973 ns/day 0.077 hours/ns 36.224 steps/s 2023-02-14 16:41:33,028 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 111.05 -21536 12171 -33707 -33707 0.53761 0.32569 -0.050089 18506 2023-02-14 16:41:35,167 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.020344 Performance: 312.990 ns/day 0.077 hours/ns 36.226 steps/s 2023-02-14 16:41:35,856 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 111.56 -21460 12228 -33688 -33688 0.53664 0.32672 -0.048893 18543 2023-02-14 16:41:37,916 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.020297 Performance: 312.993 ns/day 0.077 hours/ns 36.226 steps/s 2023-02-14 16:41:38,445 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 110.42 -21674 12102 -33776 -33776 0.53733 0.32709 -0.050193 18563 2023-02-14 16:41:40,606 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020253 Performance: 313.008 ns/day 0.077 hours/ns 36.228 steps/s 2023-02-14 16:41:41,199 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54100 5410 108.63 -22166 11906 -34072 -34072 0.53797 0.32726 -0.049336 18576 2023-02-14 16:41:43,276 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020320 Performance: 313.026 ns/day 0.077 hours/ns 36.230 steps/s 2023-02-14 16:41:48,372 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 109.41 -21708 11992 -33700 -33700 0.53866 0.32741 -0.049412 18636 2023-02-14 16:41:50,440 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020523 Performance: 312.109 ns/day 0.077 hours/ns 36.124 steps/s 2023-02-14 16:41:52,425 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 109.76 -21461 12030 -33491 -33491 0.53995 0.32682 -0.04985 18661 2023-02-14 16:41:54,566 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.021799 Performance: 311.828 ns/day 0.077 hours/ns 36.091 steps/s 2023-02-14 16:41:55,217 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 110.36 -21680 12095 -33775 -33775 0.5419 0.32609 -0.049908 18690 2023-02-14 16:41:57,257 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.020399 Performance: 311.845 ns/day 0.077 hours/ns 36.093 steps/s 2023-02-14 16:41:57,898 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 108.65 -21866 11908 -33774 -33774 0.54266 0.32475 -0.050403 18715 2023-02-14 16:41:59,965 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020244 Performance: 311.858 ns/day 0.077 hours/ns 36.095 steps/s 2023-02-14 16:42:00,747 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 108.36 -21953 11876 -33830 -33830 0.54355 0.32531 -0.051184 18732 2023-02-14 16:42:02,791 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020317 Performance: 311.846 ns/day 0.077 hours/ns 36.093 steps/s 2023-02-14 16:42:03,466 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 110.63 -21565 12125 -33690 -33690 0.54358 0.32569 -0.052717 18782 2023-02-14 16:42:05,503 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.020360 Performance: 311.858 ns/day 0.077 hours/ns 36.095 steps/s 2023-02-14 16:42:06,134 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 107.96 -21721 11832 -33553 -33553 0.54511 0.3263 -0.05326 18820 2023-02-14 16:42:08,214 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.020223 Performance: 311.870 ns/day 0.077 hours/ns 36.096 steps/s 2023-02-14 16:42:08,653 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 110.09 -21753 12066 -33819 -33819 0.54708 0.32695 -0.053413 18842 2023-02-14 16:42:10,965 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020304 Performance: 311.874 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 16:42:11,705 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 108.46 -21760 11888 -33648 -33648 0.54784 0.32627 -0.053765 18889 2023-02-14 16:42:13,727 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.020455 Performance: 311.876 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 16:42:14,349 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 109.93 -21821 12049 -33869 -33869 0.5483 0.32768 -0.053184 18900 2023-02-14 16:42:16,494 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.020353 Performance: 311.877 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 16:42:17,077 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 110.91 -21702 12156 -33858 -33858 0.54939 0.32751 -0.053336 18950 2023-02-14 16:42:19,219 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020345 Performance: 311.886 ns/day 0.077 hours/ns 36.098 steps/s 2023-02-14 16:42:19,856 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 110.6 -21470 12122 -33591 -33591 0.55092 0.32701 -0.053298 18982 2023-02-14 16:42:21,873 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020223 Performance: 311.910 ns/day 0.077 hours/ns 36.101 steps/s 2023-02-14 16:42:22,688 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 110.98 -21628 12164 -33792 -33792 0.55189 0.32752 -0.052727 19007 2023-02-14 16:42:24,853 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020284 Performance: 311.867 ns/day 0.077 hours/ns 36.096 steps/s 2023-02-14 16:42:25,499 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 111.22 -21721 12190 -33911 -33911 0.5515 0.32655 -0.052917 19033 2023-02-14 16:42:27,575 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020385 Performance: 311.877 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 16:42:28,374 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 109.68 -21570 12021 -33591 -33591 0.55168 0.32756 -0.053117 19044 2023-02-14 16:42:30,441 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020354 Performance: 311.857 ns/day 0.077 hours/ns 36.095 steps/s 2023-02-14 16:42:32,907 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 110.74 -21443 12138 -33580 -33580 0.553 0.32768 -0.053255 19090 2023-02-14 16:42:34,939 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.020340 Performance: 311.509 ns/day 0.077 hours/ns 36.054 steps/s 2023-02-14 16:42:35,648 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 108.36 -21725 11877 -33602 -33602 0.55335 0.32813 -0.053127 19112 2023-02-14 16:42:37,670 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020452 Performance: 311.518 ns/day 0.077 hours/ns 36.055 steps/s 2023-02-14 16:42:38,243 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 111.47 -21458 12217 -33675 -33675 0.55522 0.32878 -0.05347 19187 2023-02-14 16:42:40,415 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020235 Performance: 311.524 ns/day 0.077 hours/ns 36.056 steps/s 2023-02-14 16:42:41,103 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 109.15 -22142 11963 -34105 -34105 0.55668 0.33091 -0.054022 19190 2023-02-14 16:42:43,122 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020529 Performance: 311.537 ns/day 0.077 hours/ns 36.058 steps/s 2023-02-14 16:42:43,840 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 110.8 -21578 12144 -33722 -33722 0.55824 0.33123 -0.054174 19236 2023-02-14 16:42:45,886 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020428 Performance: 311.539 ns/day 0.077 hours/ns 36.058 steps/s 2023-02-14 16:42:46,604 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 110.4 -21566 12100 -33666 -33666 0.55916 0.33312 -0.053165 19270 2023-02-14 16:42:48,676 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020428 Performance: 311.536 ns/day 0.077 hours/ns 36.057 steps/s 2023-02-14 16:42:49,240 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 111.12 -21495 12179 -33673 -33673 0.561 0.33411 -0.052812 19317 2023-02-14 16:42:51,382 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020350 Performance: 311.549 ns/day 0.077 hours/ns 36.059 steps/s 2023-02-14 16:42:52,044 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 109.8 -21966 12035 -34001 -34001 0.56263 0.33402 -0.052327 19346 2023-02-14 16:42:54,072 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020362 Performance: 311.565 ns/day 0.077 hours/ns 36.061 steps/s 2023-02-14 16:42:54,707 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 111.18 -21598 12185 -33783 -33783 0.56312 0.33441 -0.052946 19363 2023-02-14 16:42:56,828 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.020307 Performance: 311.569 ns/day 0.077 hours/ns 36.061 steps/s 2023-02-14 16:42:57,537 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 110.36 -21354 12095 -33449 -33449 0.56391 0.33485 -0.052393 19413 2023-02-14 16:42:59,554 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.020416 Performance: 311.578 ns/day 0.077 hours/ns 36.062 steps/s 2023-02-14 16:43:00,455 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 110.83 -21581 12147 -33728 -33728 0.56613 0.33587 -0.052736 19422 2023-02-14 16:43:02,480 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020334 Performance: 311.548 ns/day 0.077 hours/ns 36.059 steps/s 2023-02-14 16:43:03,090 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56800 5680 110.52 -21731 12113 -33843 -33843 0.56718 0.33701 -0.051317 19466 2023-02-14 16:43:05,131 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020333 Performance: 311.572 ns/day 0.077 hours/ns 36.062 steps/s 2023-02-14 16:43:05,755 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 111.34 -21595 12203 -33798 -33798 0.56682 0.33834 -0.051641 19517 2023-02-14 16:43:07,814 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020294 Performance: 311.590 ns/day 0.077 hours/ns 36.064 steps/s 2023-02-14 16:43:08,474 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 110.38 -21562 12098 -33660 -33660 0.56729 0.3401 -0.05227 19545 2023-02-14 16:43:10,508 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.020323 Performance: 311.605 ns/day 0.077 hours/ns 36.065 steps/s 2023-02-14 16:43:10,988 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 108.82 -22017 11927 -33943 -33943 0.56904 0.34133 -0.052298 19593 2023-02-14 16:43:13,173 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020332 Performance: 311.627 ns/day 0.077 hours/ns 36.068 steps/s 2023-02-14 16:43:13,651 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 110.58 -21771 12120 -33891 -33891 0.5687 0.34211 -0.052632 19633 2023-02-14 16:43:15,875 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020340 Performance: 311.640 ns/day 0.077 hours/ns 36.069 steps/s 2023-02-14 16:43:16,432 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 109.39 -22013 11989 -34002 -34002 0.56997 0.34341 -0.051451 19665 2023-02-14 16:43:18,509 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020213 Performance: 311.667 ns/day 0.077 hours/ns 36.073 steps/s 2023-02-14 16:43:19,024 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 110.85 -21597 12149 -33745 -33745 0.57064 0.34381 -0.050708 19706 2023-02-14 16:43:21,211 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.020338 Performance: 311.681 ns/day 0.077 hours/ns 36.074 steps/s 2023-02-14 16:43:21,927 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 109.05 -21936 11953 -33888 -33888 0.57138 0.34455 -0.05067 19735 2023-02-14 16:43:23,979 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.020329 Performance: 311.682 ns/day 0.077 hours/ns 36.074 steps/s 2023-02-14 16:43:24,361 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 110.35 -21652 12095 -33746 -33746 0.57281 0.34535 -0.051679 19776 2023-02-14 16:43:26,642 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020300 Performance: 311.703 ns/day 0.077 hours/ns 36.077 steps/s 2023-02-14 16:43:27,183 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 110.35 -21671 12095 -33766 -33766 0.57433 0.3455 -0.05067 19796 2023-02-14 16:43:29,395 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020360 Performance: 311.707 ns/day 0.077 hours/ns 36.077 steps/s 2023-02-14 16:43:30,029 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 109.48 -21769 12000 -33769 -33769 0.57489 0.34554 -0.050936 19840 2023-02-14 16:43:32,048 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020184 Performance: 311.730 ns/day 0.077 hours/ns 36.080 steps/s 2023-02-14 16:43:32,601 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 110.05 -21770 12061 -33831 -33831 0.57478 0.34604 -0.052203 19873 2023-02-14 16:43:34,744 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020461 Performance: 311.745 ns/day 0.077 hours/ns 36.082 steps/s 2023-02-14 16:43:35,389 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 109.68 -21775 12021 -33796 -33796 0.57605 0.34482 -0.05086 19887 2023-02-14 16:43:37,414 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.020362 Performance: 311.764 ns/day 0.077 hours/ns 36.084 steps/s 2023-02-14 16:43:37,958 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 5810 109.75 -21802 12029 -33831 -33831 0.57523 0.34591 -0.051089 19936 2023-02-14 16:43:40,061 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020300 Performance: 311.788 ns/day 0.077 hours/ns 36.087 steps/s 2023-02-14 16:43:40,721 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 111.04 -21695 12170 -33865 -33865 0.57662 0.34676 -0.05136 19984 2023-02-14 16:43:42,751 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.020322 Performance: 311.804 ns/day 0.077 hours/ns 36.088 steps/s 2023-02-14 16:43:43,530 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 111.03 -21593 12169 -33762 -33762 0.57756 0.34661 -0.052365 20037 2023-02-14 16:43:45,650 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.020345 Performance: 311.779 ns/day 0.077 hours/ns 36.086 steps/s 2023-02-14 16:43:46,722 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 110.76 -21598 12140 -33738 -33738 0.57805 0.34598 -0.052498 20080 2023-02-14 16:43:48,746 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.020422 Performance: 311.717 ns/day 0.077 hours/ns 36.078 steps/s 2023-02-14 16:43:49,550 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 109.68 -21704 12021 -33725 -33725 0.57925 0.34621 -0.051117 20113 2023-02-14 16:43:51,725 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.020398 Performance: 311.677 ns/day 0.077 hours/ns 36.074 steps/s 2023-02-14 16:43:53,585 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 108.35 -21818 11875 -33693 -33693 0.57916 0.34745 -0.051879 20144 2023-02-14 16:43:55,648 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020297 Performance: 311.457 ns/day 0.077 hours/ns 36.048 steps/s 2023-02-14 16:43:56,665 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 113.44 -21288 12433 -33721 -33721 0.57918 0.34722 -0.051422 20184 2023-02-14 16:43:58,842 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020249 Performance: 311.377 ns/day 0.077 hours/ns 36.039 steps/s 2023-02-14 16:43:59,890 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 108.69 -21774 11913 -33687 -33687 0.57977 0.34842 -0.051222 20229 2023-02-14 16:44:02,912 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020342 Performance: 311.130 ns/day 0.077 hours/ns 36.010 steps/s 2023-02-14 16:44:03,914 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 111.52 -21710 12222 -33932 -33932 0.5826 0.34804 -0.052174 20256 2023-02-14 16:44:05,952 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020285 Performance: 311.080 ns/day 0.077 hours/ns 36.005 steps/s 2023-02-14 16:44:08,514 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 110.63 -21610 12125 -33735 -33735 0.58349 0.34873 -0.05046 20320 2023-02-14 16:44:10,688 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020387 Performance: 310.710 ns/day 0.077 hours/ns 35.962 steps/s 2023-02-14 16:44:11,412 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 109 -21836 11947 -33783 -33783 0.58455 0.34897 -0.051298 20324 2023-02-14 16:44:13,613 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.020369 Performance: 310.682 ns/day 0.077 hours/ns 35.959 steps/s 2023-02-14 16:44:14,289 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 108.78 -21940 11922 -33862 -33862 0.58681 0.35027 -0.05006 20358 2023-02-14 16:44:16,329 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020327 Performance: 310.694 ns/day 0.077 hours/ns 35.960 steps/s 2023-02-14 16:44:16,956 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 109.57 -21794 12009 -33804 -33804 0.58874 0.35126 -0.050098 20418 2023-02-14 16:44:19,006 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020341 Performance: 310.714 ns/day 0.077 hours/ns 35.962 steps/s 2023-02-14 16:44:19,680 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 110.64 -21708 12126 -33834 -33834 0.59069 0.35136 -0.050212 20451 2023-02-14 16:44:21,839 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020433 Performance: 310.704 ns/day 0.077 hours/ns 35.961 steps/s 2023-02-14 16:44:24,253 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 110.34 -21760 12094 -33853 -33853 0.59161 0.35149 -0.04945 20479 2023-02-14 16:44:26,288 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020364 Performance: 310.392 ns/day 0.077 hours/ns 35.925 steps/s 2023-02-14 16:44:28,504 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 109.49 -21705 12000 -33705 -33705 0.59243 0.35137 -0.049641 20518 2023-02-14 16:44:30,653 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020307 Performance: 310.097 ns/day 0.077 hours/ns 35.891 steps/s 2023-02-14 16:44:33,143 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 109.57 -21836 12009 -33845 -33845 0.59398 0.35274 -0.049984 20561 2023-02-14 16:44:35,174 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020250 Performance: 309.774 ns/day 0.077 hours/ns 35.853 steps/s 2023-02-14 16:44:38,132 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 109.97 -21786 12053 -33839 -33839 0.59531 0.35263 -0.050765 20571 2023-02-14 16:44:40,638 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020483 Performance: 309.279 ns/day 0.078 hours/ns 35.796 steps/s 2023-02-14 16:44:42,607 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 110.61 -21811 12123 -33934 -33934 0.5967 0.35324 -0.05086 20606 2023-02-14 16:44:44,799 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.020411 Performance: 309.027 ns/day 0.078 hours/ns 35.767 steps/s 2023-02-14 16:44:47,139 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 6000 109.95 -21656 12051 -33707 -33707 0.59901 0.35356 -0.049146 20652 2023-02-14 16:44:49,170 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020302 Performance: 308.737 ns/day 0.078 hours/ns 35.733 steps/s 2023-02-14 16:44:57,299 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 109.68 -21704 12021 -33725 -33725 0.59921 0.3536 -0.05006 20720 2023-02-14 16:44:59,321 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.020319 Performance: 307.396 ns/day 0.078 hours/ns 35.578 steps/s 2023-02-14 16:45:00,212 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60200 6020 110.01 -21681 12058 -33739 -33739 0.60041 0.35511 -0.050365 20732 2023-02-14 16:45:02,234 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020220 Performance: 307.377 ns/day 0.078 hours/ns 35.576 steps/s 2023-02-14 16:45:02,977 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 109.69 -21799 12023 -33821 -33821 0.60125 0.35717 -0.051089 20764 2023-02-14 16:45:05,134 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.020219 Performance: 307.361 ns/day 0.078 hours/ns 35.574 steps/s 2023-02-14 16:45:06,000 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 109.99 -21453 12055 -33507 -33507 0.60335 0.35806 -0.05006 20797 2023-02-14 16:45:08,092 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020279 Performance: 307.335 ns/day 0.078 hours/ns 35.571 steps/s 2023-02-14 16:45:08,742 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 110.46 -21663 12107 -33770 -33770 0.60514 0.3585 -0.049165 20830 2023-02-14 16:45:11,109 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020379 Performance: 307.297 ns/day 0.078 hours/ns 35.567 steps/s 2023-02-14 16:45:12,114 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 111.17 -21624 12184 -33808 -33808 0.6055 0.35863 -0.049298 20857 2023-02-14 16:45:14,133 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020240 Performance: 307.259 ns/day 0.078 hours/ns 35.562 steps/s 2023-02-14 16:45:14,615 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 109.02 -21887 11948 -33835 -33835 0.60568 0.35812 -0.048155 20895 2023-02-14 16:45:16,820 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020436 Performance: 307.282 ns/day 0.078 hours/ns 35.565 steps/s 2023-02-14 16:45:17,670 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 109.78 -21670 12032 -33702 -33702 0.60639 0.35783 -0.046888 20942 2023-02-14 16:45:20,087 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020268 Performance: 307.200 ns/day 0.078 hours/ns 35.556 steps/s 2023-02-14 16:45:21,292 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 110.8 -21820 12144 -33964 -33964 0.60762 0.35998 -0.046431 20952 2023-02-14 16:45:23,313 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.020427 Performance: 307.126 ns/day 0.078 hours/ns 35.547 steps/s 2023-02-14 16:45:24,406 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 109.93 -21740 12048 -33788 -33788 0.60851 0.3601 -0.046269 21011 2023-02-14 16:45:26,453 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.020100 Performance: 307.068 ns/day 0.078 hours/ns 35.540 steps/s 2023-02-14 16:45:26,833 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 109.69 -21550 12022 -33571 -33571 0.60975 0.36101 -0.045679 21059 2023-02-14 16:45:29,092 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.020308 Performance: 307.099 ns/day 0.078 hours/ns 35.544 steps/s 2023-02-14 16:45:29,776 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 109.36 -21737 11985 -33722 -33722 0.6108 0.35987 -0.045574 21094 2023-02-14 16:45:31,807 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020387 Performance: 307.116 ns/day 0.078 hours/ns 35.546 steps/s 2023-02-14 16:45:32,473 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 111.23 -21713 12191 -33904 -33904 0.61293 0.36158 -0.045793 21091 2023-02-14 16:45:34,773 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020478 Performance: 307.089 ns/day 0.078 hours/ns 35.543 steps/s 2023-02-14 16:45:35,269 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61400 6140 109.39 -21939 11989 -33928 -33928 0.61375 0.36275 -0.046326 21132 2023-02-14 16:45:37,413 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.020271 Performance: 307.120 ns/day 0.078 hours/ns 35.546 steps/s 2023-02-14 16:45:38,461 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 108.45 -21796 11887 -33682 -33682 0.61411 0.36109 -0.046326 21144 2023-02-14 16:45:40,474 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.020367 Performance: 307.076 ns/day 0.078 hours/ns 35.541 steps/s 2023-02-14 16:45:40,974 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 109.99 -21573 12056 -33628 -33628 0.61539 0.36185 -0.046312 21188 2023-02-14 16:45:43,131 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020448 Performance: 307.104 ns/day 0.078 hours/ns 35.544 steps/s 2023-02-14 16:45:43,727 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 109.86 -22036 12041 -34077 -34077 0.61633 0.36332 -0.046422 21214 2023-02-14 16:45:46,006 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020176 Performance: 307.093 ns/day 0.078 hours/ns 35.543 steps/s 2023-02-14 16:45:47,768 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 108.9 -22142 11936 -34078 -34078 0.61683 0.36385 -0.047622 21268 2023-02-14 16:45:49,792 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.020293 Performance: 306.922 ns/day 0.078 hours/ns 35.523 steps/s 2023-02-14 16:45:51,141 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 110.06 -21711 12063 -33774 -33774 0.61727 0.36493 -0.04766 21311 2023-02-14 16:45:53,362 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020433 Performance: 306.789 ns/day 0.078 hours/ns 35.508 steps/s 2023-02-14 16:45:53,884 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 111.56 -21270 12227 -33496 -33496 0.61973 0.36602 -0.048231 21346 2023-02-14 16:45:56,085 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.020338 Performance: 306.805 ns/day 0.078 hours/ns 35.510 steps/s 2023-02-14 16:45:56,726 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 110.45 -21728 12106 -33833 -33833 0.62083 0.36568 -0.047984 21372 2023-02-14 16:45:58,912 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020347 Performance: 306.803 ns/day 0.078 hours/ns 35.510 steps/s 2023-02-14 16:45:59,543 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 109.14 -22077 11962 -34039 -34039 0.6224 0.36635 -0.046707 21392 2023-02-14 16:46:01,815 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020275 Performance: 306.788 ns/day 0.078 hours/ns 35.508 steps/s 2023-02-14 16:46:02,494 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 109.57 -21841 12009 -33851 -33851 0.62213 0.36714 -0.045679 21425 2023-02-14 16:46:04,693 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.021960 Performance: 306.777 ns/day 0.078 hours/ns 35.507 steps/s 2023-02-14 16:46:05,276 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 111.11 -21435 12178 -33613 -33613 0.62137 0.36997 -0.046212 21464 2023-02-14 16:46:07,401 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.020332 Performance: 306.796 ns/day 0.078 hours/ns 35.509 steps/s 2023-02-14 16:46:08,041 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 109.62 -21720 12015 -33735 -33735 0.62264 0.37095 -0.047507 21499 2023-02-14 16:46:10,077 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.020342 Performance: 306.821 ns/day 0.078 hours/ns 35.512 steps/s 2023-02-14 16:46:10,830 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 109.57 -21775 12009 -33784 -33784 0.62301 0.37133 -0.047274 21539 2023-02-14 16:46:12,885 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.020370 Performance: 306.822 ns/day 0.078 hours/ns 35.512 steps/s 2023-02-14 16:46:13,603 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 109.45 -21727 11996 -33723 -33723 0.6231 0.37169 -0.048307 21574 2023-02-14 16:46:15,662 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020202 Performance: 306.829 ns/day 0.078 hours/ns 35.513 steps/s 2023-02-14 16:46:16,365 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 111.54 -21356 12225 -33580 -33580 0.62299 0.37164 -0.047155 21598 2023-02-14 16:46:18,425 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020353 Performance: 306.838 ns/day 0.078 hours/ns 35.514 steps/s 2023-02-14 16:46:19,058 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62900 6290 109.82 -21760 12037 -33797 -33797 0.62289 0.37221 -0.047012 21626 2023-02-14 16:46:21,127 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020489 Performance: 306.858 ns/day 0.078 hours/ns 35.516 steps/s 2023-02-14 16:46:21,790 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 108.86 -21796 11931 -33728 -33728 0.62455 0.37023 -0.046326 21675 2023-02-14 16:46:23,808 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020387 Performance: 306.881 ns/day 0.078 hours/ns 35.519 steps/s 2023-02-14 16:46:24,296 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 110.84 -21325 12148 -33473 -33473 0.62567 0.37076 -0.046069 21700 2023-02-14 16:46:26,486 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.020193 Performance: 306.905 ns/day 0.078 hours/ns 35.521 steps/s 2023-02-14 16:46:27,184 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 110.75 -21429 12139 -33568 -33568 0.62708 0.37099 -0.046784 21726 2023-02-14 16:46:29,206 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.020345 Performance: 306.921 ns/day 0.078 hours/ns 35.523 steps/s 2023-02-14 16:46:29,854 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 107.98 -21887 11835 -33722 -33722 0.62786 0.37287 -0.047898 21770 2023-02-14 16:46:31,868 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.020397 Performance: 306.947 ns/day 0.078 hours/ns 35.526 steps/s 2023-02-14 16:46:32,323 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 110.75 -21819 12138 -33957 -33957 0.62855 0.37366 -0.046384 21782 2023-02-14 16:46:34,896 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020581 Performance: 306.911 ns/day 0.078 hours/ns 35.522 steps/s 2023-02-14 16:46:35,426 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 108.18 -21856 11856 -33712 -33712 0.62952 0.37349 -0.046574 21835 2023-02-14 16:46:37,494 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020491 Performance: 306.948 ns/day 0.078 hours/ns 35.526 steps/s 2023-02-14 16:46:38,097 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 109.39 -21782 11990 -33772 -33772 0.63082 0.37343 -0.047822 21875 2023-02-14 16:46:40,124 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.020329 Performance: 306.980 ns/day 0.078 hours/ns 35.530 steps/s 2023-02-14 16:46:40,786 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 109 -21904 11947 -33851 -33851 0.63164 0.37417 -0.047717 21912 2023-02-14 16:46:42,802 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020288 Performance: 307.003 ns/day 0.078 hours/ns 35.533 steps/s 2023-02-14 16:46:43,434 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 109.29 -21839 11979 -33817 -33817 0.63143 0.3745 -0.048307 21972 2023-02-14 16:46:45,541 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.020359 Performance: 307.016 ns/day 0.078 hours/ns 35.534 steps/s 2023-02-14 16:46:46,212 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 110.56 -21492 12118 -33610 -33610 0.63205 0.37526 -0.048688 22003 2023-02-14 16:46:48,311 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020322 Performance: 307.023 ns/day 0.078 hours/ns 35.535 steps/s 2023-02-14 16:46:48,662 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 111.32 -21634 12201 -33835 -33835 0.63251 0.37576 -0.048993 22033 2023-02-14 16:46:50,919 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020415 Performance: 307.058 ns/day 0.078 hours/ns 35.539 steps/s 2023-02-14 16:46:51,545 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 108.22 -22000 11861 -33861 -33861 0.6328 0.37751 -0.049108 22075 2023-02-14 16:46:53,606 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020250 Performance: 307.080 ns/day 0.078 hours/ns 35.542 steps/s 2023-02-14 16:46:54,218 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 109.42 -21774 11992 -33766 -33766 0.63325 0.37918 -0.050289 22111 2023-02-14 16:46:56,337 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020162 Performance: 307.094 ns/day 0.078 hours/ns 35.543 steps/s 2023-02-14 16:46:56,936 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 110.67 -21535 12130 -33664 -33664 0.63453 0.38054 -0.049336 22163 2023-02-14 16:46:59,128 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.020387 Performance: 307.098 ns/day 0.078 hours/ns 35.544 steps/s 2023-02-14 16:46:59,886 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 110.81 -21673 12145 -33818 -33818 0.63479 0.38097 -0.05006 22185 2023-02-14 16:47:01,906 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020292 Performance: 307.104 ns/day 0.078 hours/ns 35.544 steps/s 2023-02-14 16:47:02,289 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 109.68 -21543 12022 -33565 -33565 0.63535 0.38155 -0.049222 22223 2023-02-14 16:47:04,574 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.021871 Performance: 307.128 ns/day 0.078 hours/ns 35.547 steps/s 2023-02-14 16:47:05,236 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 110.71 -21492 12134 -33627 -33627 0.63626 0.3825 -0.04985 22249 2023-02-14 16:47:07,268 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020425 Performance: 307.148 ns/day 0.078 hours/ns 35.550 steps/s 2023-02-14 16:47:07,922 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 110.07 -21627 12064 -33691 -33691 0.63744 0.38295 -0.049641 22270 2023-02-14 16:47:09,971 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020424 Performance: 307.167 ns/day 0.078 hours/ns 35.552 steps/s 2023-02-14 16:47:10,637 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 109.1 -22016 11957 -33973 -33973 0.63684 0.38339 -0.049498 22290 2023-02-14 16:47:12,649 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020248 Performance: 307.190 ns/day 0.078 hours/ns 35.554 steps/s 2023-02-14 16:47:13,326 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 110.97 -21874 12163 -34037 -34037 0.63767 0.38465 -0.048784 22327 2023-02-14 16:47:15,372 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020327 Performance: 307.205 ns/day 0.078 hours/ns 35.556 steps/s 2023-02-14 16:47:15,874 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 109.15 -21634 11963 -33596 -33596 0.63802 0.38555 -0.04865 22367 2023-02-14 16:47:18,056 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.020294 Performance: 307.226 ns/day 0.078 hours/ns 35.559 steps/s 2023-02-14 16:47:18,737 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 109.39 -21581 11989 -33570 -33570 0.63977 0.38583 -0.046955 22419 2023-02-14 16:47:20,758 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020359 Performance: 307.245 ns/day 0.078 hours/ns 35.561 steps/s 2023-02-14 16:47:21,278 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 111.28 -21685 12197 -33882 -33882 0.64078 0.38627 -0.046174 22437 2023-02-14 16:47:23,431 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.020255 Performance: 307.268 ns/day 0.078 hours/ns 35.563 steps/s 2023-02-14 16:47:24,033 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 110.81 -21797 12145 -33942 -33942 0.64164 0.38766 -0.045564 22487 2023-02-14 16:47:26,067 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.020361 Performance: 307.297 ns/day 0.078 hours/ns 35.567 steps/s 2023-02-14 16:47:26,534 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 111.22 -21702 12190 -33892 -33892 0.64354 0.38819 -0.044726 22517 2023-02-14 16:47:28,728 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.020222 Performance: 307.323 ns/day 0.078 hours/ns 35.570 steps/s 2023-02-14 16:47:29,390 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 109.61 -21687 12013 -33700 -33700 0.6434 0.38856 -0.044726 22571 2023-02-14 16:47:31,405 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020483 Performance: 307.345 ns/day 0.078 hours/ns 35.572 steps/s 2023-02-14 16:47:32,064 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 108.29 -21915 11869 -33783 -33783 0.64508 0.38891 -0.045141 22593 2023-02-14 16:47:34,101 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020308 Performance: 307.364 ns/day 0.078 hours/ns 35.575 steps/s 2023-02-14 16:47:34,789 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 110.48 -21661 12109 -33770 -33770 0.64495 0.38922 -0.044574 22617 2023-02-14 16:47:36,810 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020190 Performance: 307.381 ns/day 0.078 hours/ns 35.577 steps/s 2023-02-14 16:47:37,422 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 113.07 -21328 12393 -33721 -33721 0.6457 0.39023 -0.044955 22650 2023-02-14 16:47:39,538 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020320 Performance: 307.395 ns/day 0.078 hours/ns 35.578 steps/s 2023-02-14 16:47:40,200 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 112.16 -21475 12293 -33768 -33768 0.646 0.39172 -0.045964 22699 2023-02-14 16:47:42,233 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020293 Performance: 307.414 ns/day 0.078 hours/ns 35.580 steps/s 2023-02-14 16:47:42,910 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 110.78 -21697 12142 -33838 -33838 0.64666 0.39273 -0.04846 22738 2023-02-14 16:47:44,945 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020314 Performance: 307.430 ns/day 0.078 hours/ns 35.582 steps/s 2023-02-14 16:47:45,550 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 110.15 -21903 12073 -33976 -33976 0.64721 0.39251 -0.048536 22790 2023-02-14 16:47:47,758 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.020435 Performance: 307.430 ns/day 0.078 hours/ns 35.582 steps/s 2023-02-14 16:47:48,206 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 109.45 -21697 11995 -33693 -33693 0.6486 0.3924 -0.048593 22826 2023-02-14 16:47:50,480 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020414 Performance: 307.445 ns/day 0.078 hours/ns 35.584 steps/s 2023-02-14 16:47:51,154 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 109.7 -21563 12024 -33586 -33586 0.64988 0.39271 -0.049793 22857 2023-02-14 16:47:53,228 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.020347 Performance: 307.455 ns/day 0.078 hours/ns 35.585 steps/s 2023-02-14 16:47:53,929 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 109.68 -21795 12021 -33816 -33816 0.65135 0.39438 -0.048717 22904 2023-02-14 16:47:56,162 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020435 Performance: 307.434 ns/day 0.078 hours/ns 35.583 steps/s 2023-02-14 16:47:56,756 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 110.14 -21851 12072 -33923 -33923 0.65265 0.39541 -0.048727 22932 2023-02-14 16:47:58,871 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020344 Performance: 307.451 ns/day 0.078 hours/ns 35.585 steps/s 2023-02-14 16:48:00,057 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 110.88 -21631 12153 -33784 -33784 0.65407 0.39758 -0.048536 22962 2023-02-14 16:48:02,111 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.020262 Performance: 307.380 ns/day 0.078 hours/ns 35.576 steps/s 2023-02-14 16:48:03,107 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 110.3 -21491 12089 -33579 -33579 0.65517 0.39793 -0.04785 23017 2023-02-14 16:48:05,253 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020319 Performance: 307.326 ns/day 0.078 hours/ns 35.570 steps/s 2023-02-14 16:48:05,885 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 110.07 -21550 12064 -33614 -33614 0.65667 0.39979 -0.04765 23052 2023-02-14 16:48:07,955 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.020423 Performance: 307.344 ns/day 0.078 hours/ns 35.572 steps/s 2023-02-14 16:48:08,623 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 111.69 -21404 12241 -33645 -33645 0.6572 0.39994 -0.04745 23075 2023-02-14 16:48:10,662 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020365 Performance: 307.361 ns/day 0.078 hours/ns 35.574 steps/s 2023-02-14 16:48:11,285 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 110.63 -21701 12125 -33825 -33825 0.65783 0.40104 -0.046441 23118 2023-02-14 16:48:13,386 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020298 Performance: 307.375 ns/day 0.078 hours/ns 35.576 steps/s 2023-02-14 16:48:14,086 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 108.33 -22109 11873 -33982 -33982 0.65973 0.40122 -0.047165 23140 2023-02-14 16:48:16,402 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.020359 Performance: 307.342 ns/day 0.078 hours/ns 35.572 steps/s 2023-02-14 16:48:17,126 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 109.6 -21602 12013 -33615 -33615 0.65939 0.4017 -0.047107 23160 2023-02-14 16:48:19,138 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.020247 Performance: 307.354 ns/day 0.078 hours/ns 35.573 steps/s 2023-02-14 16:48:19,625 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 110.18 -21520 12075 -33595 -33595 0.6608 0.40345 -0.049298 23196 2023-02-14 16:48:21,835 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.020404 Performance: 307.373 ns/day 0.078 hours/ns 35.576 steps/s 2023-02-14 16:48:22,464 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67400 6740 109.73 -21720 12027 -33747 -33747 0.66126 0.40418 -0.049679 23210 2023-02-14 16:48:24,499 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.024094 Performance: 307.396 ns/day 0.078 hours/ns 35.578 steps/s 2023-02-14 16:48:25,216 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 109.35 -21857 11985 -33842 -33842 0.66244 0.40511 -0.049412 23257 2023-02-14 16:48:27,232 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020315 Performance: 307.409 ns/day 0.078 hours/ns 35.580 steps/s 2023-02-14 16:48:28,158 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 111.09 -21578 12176 -33754 -33754 0.66376 0.40635 -0.048869 23289 2023-02-14 16:48:30,265 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020226 Performance: 307.373 ns/day 0.078 hours/ns 35.576 steps/s 2023-02-14 16:48:30,983 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 110.99 -21651 12164 -33815 -33815 0.66474 0.40724 -0.050479 23347 2023-02-14 16:48:33,001 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020311 Performance: 307.385 ns/day 0.078 hours/ns 35.577 steps/s 2023-02-14 16:48:33,767 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 109.93 -21599 12048 -33647 -33647 0.66587 0.4084 -0.050403 23386 2023-02-14 16:48:35,956 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020277 Performance: 307.362 ns/day 0.078 hours/ns 35.574 steps/s 2023-02-14 16:48:36,379 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 109.53 -21547 12005 -33552 -33552 0.6668 0.41007 -0.05066 23421 2023-02-14 16:48:38,804 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.020216 Performance: 307.356 ns/day 0.078 hours/ns 35.574 steps/s 2023-02-14 16:48:39,631 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 110.55 -21783 12117 -33900 -33900 0.66806 0.41176 -0.051374 23441 2023-02-14 16:48:41,674 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020462 Performance: 307.347 ns/day 0.078 hours/ns 35.573 steps/s 2023-02-14 16:48:42,211 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 110.45 -21826 12105 -33931 -33931 0.66846 0.41285 -0.052441 23475 2023-02-14 16:48:44,529 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.021864 Performance: 307.340 ns/day 0.078 hours/ns 35.572 steps/s 2023-02-14 16:48:45,147 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 109.86 -21511 12040 -33551 -33551 0.66872 0.41204 -0.053184 23518 2023-02-14 16:48:47,347 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.020408 Performance: 307.339 ns/day 0.078 hours/ns 35.572 steps/s 2023-02-14 16:48:47,953 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 109.41 -21534 11992 -33525 -33525 0.67027 0.41229 -0.05386 23549 2023-02-14 16:48:50,103 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.020300 Performance: 307.347 ns/day 0.078 hours/ns 35.573 steps/s 2023-02-14 16:48:50,833 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 110.06 -21864 12063 -33927 -33927 0.67101 0.4132 -0.055108 23587 2023-02-14 16:48:52,851 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.020437 Performance: 307.357 ns/day 0.078 hours/ns 35.574 steps/s 2023-02-14 16:48:53,248 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 106.5 -22204 11672 -33876 -33876 0.67128 0.41432 -0.054994 23627 2023-02-14 16:48:55,507 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020353 Performance: 307.382 ns/day 0.078 hours/ns 35.577 steps/s 2023-02-14 16:48:56,170 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 110.2 -21617 12078 -33695 -33695 0.6737 0.41494 -0.055108 23710 2023-02-14 16:48:58,183 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020457 Performance: 307.404 ns/day 0.078 hours/ns 35.579 steps/s 2023-02-14 16:48:58,661 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 110.39 -21698 12099 -33797 -33797 0.6749 0.41581 -0.055203 23733 2023-02-14 16:49:00,834 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.020408 Performance: 307.429 ns/day 0.078 hours/ns 35.582 steps/s 2023-02-14 16:49:01,347 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 109.68 -21939 12021 -33960 -33960 0.67672 0.41623 -0.055241 23746 2023-02-14 16:49:03,523 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.020334 Performance: 307.448 ns/day 0.078 hours/ns 35.584 steps/s 2023-02-14 16:49:04,081 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 110.07 -21874 12064 -33938 -33938 0.67897 0.41736 -0.054994 23792 2023-02-14 16:49:06,244 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020238 Performance: 307.462 ns/day 0.078 hours/ns 35.586 steps/s 2023-02-14 16:49:06,757 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 111.22 -21542 12190 -33732 -33732 0.68176 0.41866 -0.055294 23808 2023-02-14 16:49:08,916 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020217 Performance: 307.484 ns/day 0.078 hours/ns 35.588 steps/s 2023-02-14 16:49:09,531 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 108.14 -21972 11852 -33824 -33824 0.68442 0.41873 -0.055698 23825 2023-02-14 16:49:11,557 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.020453 Performance: 307.511 ns/day 0.078 hours/ns 35.592 steps/s 2023-02-14 16:49:12,249 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 110.88 -21676 12152 -33829 -33829 0.68583 0.42029 -0.055736 23867 2023-02-14 16:49:14,262 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020279 Performance: 307.527 ns/day 0.078 hours/ns 35.593 steps/s 2023-02-14 16:49:14,941 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 108.82 -21869 11927 -33795 -33795 0.6862 0.42126 -0.057222 23892 2023-02-14 16:49:16,960 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.020421 Performance: 307.545 ns/day 0.078 hours/ns 35.595 steps/s 2023-02-14 16:49:17,403 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 108.97 -21592 11943 -33535 -33535 0.68831 0.42096 -0.057241 23934 2023-02-14 16:49:19,658 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020337 Performance: 307.563 ns/day 0.078 hours/ns 35.598 steps/s 2023-02-14 16:49:20,257 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 110.33 -21713 12093 -33806 -33806 0.69078 0.42149 -0.057489 23959 2023-02-14 16:49:22,297 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.020329 Performance: 307.589 ns/day 0.078 hours/ns 35.601 steps/s 2023-02-14 16:49:22,848 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 108.71 -22002 11915 -33917 -33917 0.69293 0.42187 -0.058422 24006 2023-02-14 16:49:24,989 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.020514 Performance: 307.608 ns/day 0.078 hours/ns 35.603 steps/s 2023-02-14 16:49:25,552 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 108.9 -21724 11935 -33659 -33659 0.69251 0.42185 -0.058918 24041 2023-02-14 16:49:27,685 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020264 Performance: 307.625 ns/day 0.078 hours/ns 35.605 steps/s 2023-02-14 16:49:28,292 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 110.63 -21625 12125 -33750 -33750 0.69192 0.42349 -0.059241 24076 2023-02-14 16:49:30,370 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.020405 Performance: 307.645 ns/day 0.078 hours/ns 35.607 steps/s 2023-02-14 16:49:31,045 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 109.97 -21679 12053 -33732 -33732 0.69337 0.42381 -0.059718 24100 2023-02-14 16:49:33,069 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020280 Performance: 307.662 ns/day 0.078 hours/ns 35.609 steps/s 2023-02-14 16:49:33,565 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 110.13 -21615 12070 -33685 -33685 0.69509 0.4241 -0.059527 24131 2023-02-14 16:49:35,821 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020298 Performance: 307.671 ns/day 0.078 hours/ns 35.610 steps/s 2023-02-14 16:49:36,515 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 110.62 -21547 12124 -33671 -33671 0.69716 0.42416 -0.060994 24203 2023-02-14 16:49:38,539 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020357 Performance: 307.685 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 16:49:39,093 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 109.19 -21880 11967 -33847 -33847 0.69882 0.42446 -0.060842 24186 2023-02-14 16:49:41,176 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.020310 Performance: 307.711 ns/day 0.078 hours/ns 35.615 steps/s 2023-02-14 16:49:41,898 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 110.85 -21595 12150 -33745 -33745 0.70057 0.42409 -0.058989 24205 2023-02-14 16:49:43,930 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020418 Performance: 307.720 ns/day 0.078 hours/ns 35.616 steps/s 2023-02-14 16:49:44,535 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 110.23 -21698 12082 -33780 -33780 0.70116 0.4242 -0.059413 24249 2023-02-14 16:49:46,586 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020214 Performance: 307.743 ns/day 0.078 hours/ns 35.618 steps/s 2023-02-14 16:49:47,308 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 109.64 -21837 12016 -33853 -33853 0.70276 0.4249 -0.060499 24268 2023-02-14 16:49:49,338 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020343 Performance: 307.752 ns/day 0.078 hours/ns 35.619 steps/s 2023-02-14 16:49:49,902 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 108.76 -21809 11920 -33730 -33730 0.70285 0.4248 -0.061213 24349 2023-02-14 16:49:52,024 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020200 Performance: 307.771 ns/day 0.078 hours/ns 35.622 steps/s 2023-02-14 16:49:52,428 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 109.44 -21817 11994 -33811 -33811 0.70469 0.4242 -0.061565 24364 2023-02-14 16:49:54,681 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.021761 Performance: 307.794 ns/day 0.078 hours/ns 35.624 steps/s 2023-02-14 16:49:55,304 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 110.77 -21782 12140 -33922 -33922 0.70499 0.42471 -0.061794 24395 2023-02-14 16:49:57,333 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020320 Performance: 307.818 ns/day 0.078 hours/ns 35.627 steps/s 2023-02-14 16:49:57,732 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 108.61 -21654 11904 -33558 -33558 0.70709 0.42547 -0.061827 24447 2023-02-14 16:49:59,988 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.020221 Performance: 307.842 ns/day 0.078 hours/ns 35.630 steps/s 2023-02-14 16:50:00,716 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 111.28 -21668 12196 -33864 -33864 0.70825 0.42555 -0.060727 24465 2023-02-14 16:50:02,733 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.020380 Performance: 307.851 ns/day 0.078 hours/ns 35.631 steps/s 2023-02-14 16:50:03,416 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 109.8 -21868 12034 -33902 -33902 0.70903 0.42574 -0.060727 24539 2023-02-14 16:50:05,563 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020119 Performance: 307.848 ns/day 0.078 hours/ns 35.631 steps/s 2023-02-14 16:50:06,243 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 109.58 -21482 12010 -33492 -33492 0.7097 0.42653 -0.058499 24582 2023-02-14 16:50:08,341 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020387 Performance: 307.852 ns/day 0.078 hours/ns 35.631 steps/s 2023-02-14 16:50:09,195 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 110.15 -21694 12072 -33766 -33766 0.70998 0.42707 -0.059241 24602 2023-02-14 16:50:11,229 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020437 Performance: 307.839 ns/day 0.078 hours/ns 35.630 steps/s 2023-02-14 16:50:11,645 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 110.1 -21447 12067 -33514 -33514 0.71196 0.42776 -0.061222 24653 2023-02-14 16:50:14,079 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020317 Performance: 307.833 ns/day 0.078 hours/ns 35.629 steps/s 2023-02-14 16:50:14,682 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 109.83 -21654 12037 -33691 -33691 0.71371 0.42954 -0.061337 24686 2023-02-14 16:50:16,777 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020336 Performance: 307.849 ns/day 0.078 hours/ns 35.631 steps/s 2023-02-14 16:50:17,599 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 110.92 -21429 12157 -33586 -33586 0.71476 0.43069 -0.061565 24716 2023-02-14 16:50:19,908 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020190 Performance: 307.800 ns/day 0.078 hours/ns 35.625 steps/s 2023-02-14 16:50:20,562 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 109.79 -21651 12033 -33684 -33684 0.71502 0.43019 -0.061108 24746 2023-02-14 16:50:22,588 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020304 Performance: 307.819 ns/day 0.078 hours/ns 35.627 steps/s 2023-02-14 16:50:23,237 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 110.02 -21806 12059 -33864 -33864 0.71511 0.43077 -0.062213 24776 2023-02-14 16:50:25,280 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020252 Performance: 307.837 ns/day 0.078 hours/ns 35.629 steps/s 2023-02-14 16:50:25,937 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 110.65 -21674 12128 -33802 -33802 0.71624 0.43119 -0.061832 24822 2023-02-14 16:50:27,945 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.020369 Performance: 307.858 ns/day 0.078 hours/ns 35.632 steps/s 2023-02-14 16:50:28,424 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 111.23 -21549 12191 -33740 -33740 0.7184 0.43161 -0.060499 24874 2023-02-14 16:50:30,609 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.020315 Performance: 307.880 ns/day 0.078 hours/ns 35.634 steps/s 2023-02-14 16:50:31,204 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 110.97 -21582 12162 -33744 -33744 0.71989 0.43263 -0.06047 24912 2023-02-14 16:50:33,417 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.020235 Performance: 307.880 ns/day 0.078 hours/ns 35.634 steps/s 2023-02-14 16:50:33,971 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 110.66 -21729 12129 -33858 -33858 0.72081 0.4326 -0.060441 24959 2023-02-14 16:50:36,133 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020213 Performance: 307.893 ns/day 0.078 hours/ns 35.636 steps/s 2023-02-14 16:50:37,096 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 110.42 -21762 12102 -33864 -33864 0.72178 0.43301 -0.061308 24991 2023-02-14 16:50:39,128 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020223 Performance: 307.865 ns/day 0.078 hours/ns 35.633 steps/s 2023-02-14 16:50:39,662 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 109.47 -21870 11998 -33868 -33868 0.72313 0.43412 -0.061889 25026 2023-02-14 16:50:41,841 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020291 Performance: 307.879 ns/day 0.078 hours/ns 35.634 steps/s 2023-02-14 16:50:42,241 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 110.44 -21786 12104 -33890 -33890 0.72433 0.43514 -0.061499 25078 2023-02-14 16:50:44,517 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.022576 Performance: 307.899 ns/day 0.078 hours/ns 35.636 steps/s 2023-02-14 16:50:45,033 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 110.6 -21882 12122 -34004 -34004 0.72526 0.43562 -0.059927 25085 2023-02-14 16:50:47,230 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020227 Performance: 307.913 ns/day 0.078 hours/ns 35.638 steps/s 2023-02-14 16:50:47,767 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 110.86 -21745 12150 -33895 -33895 0.72616 0.43582 -0.059765 25154 2023-02-14 16:50:49,931 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020270 Performance: 307.929 ns/day 0.078 hours/ns 35.640 steps/s 2023-02-14 16:50:50,576 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 112.57 -21453 12337 -33791 -33791 0.72653 0.43688 -0.060289 25181 2023-02-14 16:50:52,591 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020354 Performance: 307.951 ns/day 0.078 hours/ns 35.642 steps/s 2023-02-14 16:50:53,200 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 109.39 -21789 11990 -33778 -33778 0.72722 0.4374 -0.060156 25210 2023-02-14 16:50:55,273 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020498 Performance: 307.969 ns/day 0.078 hours/ns 35.645 steps/s 2023-02-14 16:50:55,992 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 109.27 -21779 11976 -33755 -33755 0.72882 0.43778 -0.060241 25273 2023-02-14 16:50:58,025 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.020234 Performance: 307.977 ns/day 0.078 hours/ns 35.645 steps/s 2023-02-14 16:50:58,513 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 109.43 -21676 11993 -33669 -33669 0.73211 0.43915 -0.060765 25300 2023-02-14 16:51:00,691 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020209 Performance: 307.998 ns/day 0.078 hours/ns 35.648 steps/s 2023-02-14 16:51:01,273 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 108.71 -21978 11915 -33893 -33893 0.73423 0.4389 -0.060308 25311 2023-02-14 16:51:03,441 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020320 Performance: 308.006 ns/day 0.078 hours/ns 35.649 steps/s 2023-02-14 16:51:04,150 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 110.2 -21726 12078 -33805 -33805 0.73439 0.43942 -0.060727 25351 2023-02-14 16:51:06,310 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.020223 Performance: 307.997 ns/day 0.078 hours/ns 35.648 steps/s 2023-02-14 16:51:06,941 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 110.53 -21829 12115 -33943 -33943 0.73566 0.43888 -0.059889 25411 2023-02-14 16:51:09,097 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020296 Performance: 307.999 ns/day 0.078 hours/ns 35.648 steps/s 2023-02-14 16:51:09,837 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 110.44 -21740 12104 -33844 -33844 0.73659 0.4393 -0.060432 25434 2023-02-14 16:51:11,855 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020246 Performance: 308.007 ns/day 0.078 hours/ns 35.649 steps/s 2023-02-14 16:51:12,562 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 110.74 -21551 12137 -33689 -33689 0.73774 0.43938 -0.060003 25476 2023-02-14 16:51:14,673 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.021805 Performance: 308.005 ns/day 0.078 hours/ns 35.649 steps/s 2023-02-14 16:51:15,214 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 109.65 -21696 12017 -33713 -33713 0.73937 0.43949 -0.059832 25512 2023-02-14 16:51:17,332 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.020172 Performance: 308.026 ns/day 0.078 hours/ns 35.651 steps/s 2023-02-14 16:51:17,983 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 109.61 -21694 12013 -33707 -33707 0.73974 0.44029 -0.062042 25551 2023-02-14 16:51:20,016 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.020228 Performance: 308.044 ns/day 0.078 hours/ns 35.653 steps/s 2023-02-14 16:51:20,664 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 109.41 -21813 11991 -33804 -33804 0.74098 0.43983 -0.062861 25601 2023-02-14 16:51:22,679 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.020315 Performance: 308.065 ns/day 0.078 hours/ns 35.656 steps/s 2023-02-14 16:51:23,083 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 111.2 -21529 12188 -33717 -33717 0.74178 0.44107 -0.062899 25671 2023-02-14 16:51:25,358 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020325 Performance: 308.084 ns/day 0.078 hours/ns 35.658 steps/s 2023-02-14 16:51:25,958 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 111.05 -21764 12172 -33936 -33936 0.74221 0.44082 -0.062518 25705 2023-02-14 16:51:27,993 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020420 Performance: 308.109 ns/day 0.078 hours/ns 35.661 steps/s 2023-02-14 16:51:28,685 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 110.07 -21620 12064 -33685 -33685 0.7424 0.44143 -0.062594 25746 2023-02-14 16:51:30,741 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.020207 Performance: 308.117 ns/day 0.078 hours/ns 35.662 steps/s 2023-02-14 16:51:31,676 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 110.47 -21721 12108 -33829 -33829 0.74191 0.44242 -0.062289 25783 2023-02-14 16:51:33,713 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.020432 Performance: 308.093 ns/day 0.078 hours/ns 35.659 steps/s 2023-02-14 16:51:34,525 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 110.57 -21603 12119 -33721 -33721 0.74462 0.44216 -0.062861 25803 2023-02-14 16:51:36,641 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020367 Performance: 308.074 ns/day 0.078 hours/ns 35.657 steps/s 2023-02-14 16:51:38,337 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 111.23 -21564 12191 -33755 -33755 0.74425 0.44109 -0.064575 25867 2023-02-14 16:51:40,494 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020359 Performance: 307.920 ns/day 0.078 hours/ns 35.639 steps/s 2023-02-14 16:51:41,187 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 111.43 -21655 12213 -33868 -33868 0.74625 0.44216 -0.064832 25890 2023-02-14 16:51:43,200 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020337 Performance: 307.935 ns/day 0.078 hours/ns 35.641 steps/s 2023-02-14 16:51:43,813 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 110.99 -21492 12164 -33656 -33656 0.74789 0.44269 -0.064804 25959 2023-02-14 16:51:45,844 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.020326 Performance: 307.958 ns/day 0.078 hours/ns 35.643 steps/s 2023-02-14 16:51:46,490 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 110.47 -21813 12108 -33921 -33921 0.74846 0.44355 -0.065908 25981 2023-02-14 16:51:48,518 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.020244 Performance: 307.978 ns/day 0.078 hours/ns 35.646 steps/s 2023-02-14 16:51:49,183 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 110.57 -21582 12118 -33700 -33700 0.75046 0.44462 -0.065185 26000 2023-02-14 16:51:51,213 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020397 Performance: 307.994 ns/day 0.078 hours/ns 35.647 steps/s 2023-02-14 16:51:51,746 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 7500 109.1 -22006 11958 -33964 -33964 0.75308 0.44603 -0.065375 26037 2023-02-14 16:51:53,924 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020153 Performance: 308.008 ns/day 0.078 hours/ns 35.649 steps/s 2023-02-14 16:51:54,277 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 110.26 -21705 12085 -33790 -33790 0.75416 0.4478 -0.064346 26065 2023-02-14 16:51:56,534 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020232 Performance: 308.036 ns/day 0.078 hours/ns 35.652 steps/s 2023-02-14 16:51:57,034 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 108.41 -22062 11882 -33944 -33944 0.75517 0.44843 -0.065604 26089 2023-02-14 16:51:59,297 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.020342 Performance: 308.042 ns/day 0.078 hours/ns 35.653 steps/s 2023-02-14 16:51:59,870 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 109.33 -21810 11983 -33793 -33793 0.75713 0.44902 -0.065066 26139 2023-02-14 16:52:01,956 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.020309 Performance: 308.064 ns/day 0.078 hours/ns 35.656 steps/s 2023-02-14 16:52:02,501 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 110.42 -21612 12103 -33714 -33714 0.75642 0.44967 -0.064556 26177 2023-02-14 16:52:04,574 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.021891 Performance: 308.091 ns/day 0.078 hours/ns 35.659 steps/s 2023-02-14 16:52:05,193 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 111.4 -21576 12210 -33786 -33786 0.75645 0.45012 -0.065347 26211 2023-02-14 16:52:07,208 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.020150 Performance: 308.115 ns/day 0.078 hours/ns 35.661 steps/s 2023-02-14 16:52:07,959 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75600 7560 109.89 -21813 12044 -33857 -33857 0.75781 0.44967 -0.065756 26246 2023-02-14 16:52:09,980 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.020244 Performance: 308.120 ns/day 0.078 hours/ns 35.662 steps/s 2023-02-14 16:52:10,586 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 110.13 -21700 12070 -33770 -33770 0.7577 0.44905 -0.06688 26285 2023-02-14 16:52:12,621 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020249 Performance: 308.144 ns/day 0.078 hours/ns 35.665 steps/s 2023-02-14 16:52:13,120 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 109.28 -21944 11978 -33922 -33922 0.75828 0.45039 -0.067566 26328 2023-02-14 16:52:15,279 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020345 Performance: 308.165 ns/day 0.078 hours/ns 35.667 steps/s 2023-02-14 16:52:15,777 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 110.55 -21962 12117 -34078 -34078 0.75875 0.45063 -0.066899 26352 2023-02-14 16:52:17,939 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.020379 Performance: 308.186 ns/day 0.078 hours/ns 35.670 steps/s 2023-02-14 16:52:18,502 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 111.77 -21730 12250 -33980 -33980 0.76002 0.45123 -0.068194 26373 2023-02-14 16:52:20,600 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020377 Performance: 308.206 ns/day 0.078 hours/ns 35.672 steps/s 2023-02-14 16:52:21,185 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 110.53 -21550 12114 -33664 -33664 0.76233 0.45204 -0.070594 26429 2023-02-14 16:52:23,220 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.020311 Performance: 308.233 ns/day 0.078 hours/ns 35.675 steps/s 2023-02-14 16:52:23,884 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 108.92 -21910 11938 -33847 -33847 0.76313 0.45368 -0.070594 26465 2023-02-14 16:52:25,926 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020227 Performance: 308.247 ns/day 0.078 hours/ns 35.677 steps/s 2023-02-14 16:52:26,417 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 108.74 -22016 11918 -33934 -33934 0.76347 0.45481 -0.070937 26515 2023-02-14 16:52:28,581 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.020295 Performance: 308.268 ns/day 0.078 hours/ns 35.679 steps/s 2023-02-14 16:52:29,238 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 109.89 -21555 12044 -33598 -33598 0.76545 0.45702 -0.070956 26542 2023-02-14 16:52:31,261 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.020394 Performance: 308.286 ns/day 0.078 hours/ns 35.681 steps/s 2023-02-14 16:52:31,911 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 110.18 -21628 12076 -33704 -33704 0.76587 0.45738 -0.072004 26572 2023-02-14 16:52:33,922 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020318 Performance: 308.306 ns/day 0.078 hours/ns 35.684 steps/s 2023-02-14 16:52:34,384 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 108.78 -21729 11923 -33652 -33652 0.76604 0.4577 -0.073195 26619 2023-02-14 16:52:36,567 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.020429 Performance: 308.328 ns/day 0.078 hours/ns 35.686 steps/s 2023-02-14 16:52:37,024 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 109.36 -21672 11986 -33658 -33658 0.76745 0.45728 -0.074204 26650 2023-02-14 16:52:39,235 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020496 Performance: 308.348 ns/day 0.078 hours/ns 35.688 steps/s 2023-02-14 16:52:39,933 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 110.22 -21824 12081 -33905 -33905 0.76747 0.45736 -0.074623 26683 2023-02-14 16:52:41,944 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020294 Performance: 308.361 ns/day 0.078 hours/ns 35.690 steps/s 2023-02-14 16:52:42,601 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 111.56 -21707 12227 -33934 -33934 0.76781 0.45938 -0.074814 26707 2023-02-14 16:52:44,627 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.021813 Performance: 308.378 ns/day 0.078 hours/ns 35.692 steps/s 2023-02-14 16:52:45,029 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 109.79 -21740 12033 -33773 -33773 0.76854 0.46014 -0.075242 26740 2023-02-14 16:52:47,322 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020304 Performance: 308.393 ns/day 0.078 hours/ns 35.694 steps/s 2023-02-14 16:52:47,937 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 109.89 -21610 12044 -33654 -33654 0.76968 0.461 -0.074499 26797 2023-02-14 16:52:49,962 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020381 Performance: 308.416 ns/day 0.078 hours/ns 35.696 steps/s 2023-02-14 16:52:50,470 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 109.2 -21879 11968 -33847 -33847 0.76941 0.46174 -0.075623 26804 2023-02-14 16:52:52,601 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.020227 Performance: 308.439 ns/day 0.078 hours/ns 35.699 steps/s 2023-02-14 16:52:53,235 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 109.45 -21936 11996 -33931 -33931 0.77013 0.46028 -0.075404 26849 2023-02-14 16:52:55,314 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.020402 Performance: 308.452 ns/day 0.078 hours/ns 35.700 steps/s 2023-02-14 16:52:56,221 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 108.27 -22000 11866 -33867 -33867 0.7714 0.461 -0.075966 26902 2023-02-14 16:52:58,433 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.020402 Performance: 308.407 ns/day 0.078 hours/ns 35.695 steps/s 2023-02-14 16:52:59,123 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 110.39 -21740 12098 -33839 -33839 0.7716 0.46138 -0.0773 26926 2023-02-14 16:53:01,168 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.020459 Performance: 308.416 ns/day 0.078 hours/ns 35.696 steps/s 2023-02-14 16:53:12,480 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77600 7760 109.82 -21955 12036 -33991 -33991 0.77292 0.46172 -0.077971 26955 2023-02-14 16:53:34,046 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020308 Performance: 304.213 ns/day 0.079 hours/ns 35.210 steps/s 2023-02-14 16:53:34,908 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 108.4 -21948 11881 -33829 -33829 0.77355 0.46171 -0.0779 27016 2023-02-14 16:53:36,927 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020274 Performance: 304.207 ns/day 0.079 hours/ns 35.209 steps/s 2023-02-14 16:53:38,196 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 109.95 -21881 12050 -33931 -33931 0.77389 0.4622 -0.077966 27041 2023-02-14 16:53:40,211 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.020213 Performance: 304.146 ns/day 0.079 hours/ns 35.202 steps/s 2023-02-14 16:53:41,171 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 109.81 -21786 12036 -33822 -33822 0.77562 0.46299 -0.078709 27069 2023-02-14 16:53:43,181 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020164 Performance: 304.128 ns/day 0.079 hours/ns 35.200 steps/s 2023-02-14 16:53:49,178 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 109.62 -21959 12014 -33973 -33973 0.77659 0.46323 -0.080785 27071 2023-02-14 16:54:22,529 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020411 Performance: 299.205 ns/day 0.080 hours/ns 34.630 steps/s 2023-02-14 16:54:23,339 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 109.5 -21691 12001 -33692 -33692 0.77715 0.46359 -0.081376 27128 2023-02-14 16:54:25,478 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.020191 Performance: 299.197 ns/day 0.080 hours/ns 34.629 steps/s 2023-02-14 16:54:26,432 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 111.38 -21527 12207 -33734 -33734 0.77807 0.46384 -0.080614 27132 2023-02-14 16:54:28,650 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020254 Performance: 299.160 ns/day 0.080 hours/ns 34.625 steps/s 2023-02-14 16:54:29,427 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 108.29 -21888 11869 -33757 -33757 0.78063 0.46463 -0.080614 27171 2023-02-14 16:54:31,459 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020173 Performance: 299.170 ns/day 0.080 hours/ns 34.626 steps/s 2023-02-14 16:54:35,748 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 112.57 -21305 12338 -33643 -33643 0.78164 0.46698 -0.081624 27225 2023-02-14 16:54:37,771 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020346 Performance: 298.719 ns/day 0.080 hours/ns 34.574 steps/s 2023-02-14 16:54:38,804 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 108.18 -21925 11857 -33782 -33782 0.78256 0.46781 -0.08109 27251 2023-02-14 16:54:40,871 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020441 Performance: 298.692 ns/day 0.080 hours/ns 34.571 steps/s 2023-02-14 16:54:41,499 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 108.84 -21798 11929 -33727 -33727 0.78382 0.46882 -0.082024 27296 2023-02-14 16:54:43,608 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020200 Performance: 298.712 ns/day 0.080 hours/ns 34.573 steps/s 2023-02-14 16:54:44,581 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 109.43 -21763 11994 -33757 -33757 0.78393 0.46858 -0.081947 27319 2023-02-14 16:54:46,596 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.020390 Performance: 298.700 ns/day 0.080 hours/ns 34.572 steps/s 2023-02-14 16:54:46,981 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 110.44 -21570 12105 -33675 -33675 0.78418 0.4705 -0.082347 27359 2023-02-14 16:54:49,274 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.020302 Performance: 298.728 ns/day 0.080 hours/ns 34.575 steps/s 2023-02-14 16:54:49,816 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 109.4 -21698 11991 -33689 -33689 0.78551 0.47008 -0.0833 27377 2023-02-14 16:54:51,900 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020187 Performance: 298.762 ns/day 0.080 hours/ns 34.579 steps/s 2023-02-14 16:54:52,385 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 108.58 -21791 11901 -33692 -33692 0.78577 0.47136 -0.084081 27416 2023-02-14 16:54:54,567 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.022070 Performance: 298.792 ns/day 0.080 hours/ns 34.582 steps/s 2023-02-14 16:54:55,200 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 110.26 -21583 12085 -33668 -33668 0.78684 0.47142 -0.085319 27442 2023-02-14 16:54:57,211 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020335 Performance: 298.824 ns/day 0.080 hours/ns 34.586 steps/s 2023-02-14 16:54:57,594 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 111.62 -21382 12234 -33615 -33615 0.78924 0.47241 -0.084281 27515 2023-02-14 16:54:59,871 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.020146 Performance: 298.854 ns/day 0.080 hours/ns 34.590 steps/s 2023-02-14 16:55:00,421 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 109.64 -21920 12016 -33936 -33936 0.79037 0.47332 -0.083281 27525 2023-02-14 16:55:02,473 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020255 Performance: 298.892 ns/day 0.080 hours/ns 34.594 steps/s 2023-02-14 16:55:03,367 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 110.21 -21824 12080 -33904 -33904 0.79288 0.47325 -0.083681 27568 2023-02-14 16:55:05,562 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020367 Performance: 298.866 ns/day 0.080 hours/ns 34.591 steps/s 2023-02-14 16:55:06,263 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 108.47 -21753 11888 -33642 -33642 0.79479 0.4726 -0.084129 27600 2023-02-14 16:55:08,273 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.020328 Performance: 298.890 ns/day 0.080 hours/ns 34.594 steps/s 2023-02-14 16:55:08,874 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 109.42 -21778 11993 -33770 -33770 0.79619 0.47427 -0.0853 27614 2023-02-14 16:55:10,892 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.020293 Performance: 298.925 ns/day 0.080 hours/ns 34.598 steps/s 2023-02-14 16:55:11,532 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 110.41 -21491 12101 -33592 -33592 0.79669 0.4737 -0.086729 27674 2023-02-14 16:55:13,543 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020324 Performance: 298.956 ns/day 0.080 hours/ns 34.601 steps/s 2023-02-14 16:55:14,155 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 110.47 -21457 12108 -33565 -33565 0.79809 0.47416 -0.086272 27707 2023-02-14 16:55:16,399 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020364 Performance: 298.960 ns/day 0.080 hours/ns 34.602 steps/s 2023-02-14 16:55:16,757 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 108.74 -21857 11918 -33775 -33775 0.79884 0.474 -0.087729 27733 2023-02-14 16:55:19,032 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020348 Performance: 298.994 ns/day 0.080 hours/ns 34.606 steps/s 2023-02-14 16:55:19,646 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 110.18 -21797 12075 -33873 -33873 0.80001 0.47448 -0.088176 27761 2023-02-14 16:55:21,675 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020220 Performance: 299.025 ns/day 0.080 hours/ns 34.609 steps/s 2023-02-14 16:55:22,258 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 108.88 -21764 11933 -33697 -33697 0.8017 0.47488 -0.087548 27808 2023-02-14 16:55:24,338 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.020227 Performance: 299.055 ns/day 0.080 hours/ns 34.613 steps/s 2023-02-14 16:55:24,940 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 108.91 -21827 11937 -33764 -33764 0.80277 0.47511 -0.089224 27837 2023-02-14 16:55:27,053 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020262 Performance: 299.077 ns/day 0.080 hours/ns 34.615 steps/s 2023-02-14 16:55:27,514 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 110.92 -21757 12157 -33914 -33914 0.80433 0.47527 -0.089653 27864 2023-02-14 16:55:29,685 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.020300 Performance: 299.110 ns/day 0.080 hours/ns 34.619 steps/s 2023-02-14 16:55:30,406 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 108.92 -21652 11938 -33590 -33590 0.80633 0.47725 -0.089859 27933 2023-02-14 16:55:32,420 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020353 Performance: 299.130 ns/day 0.080 hours/ns 34.622 steps/s 2023-02-14 16:55:33,022 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 110.08 -21586 12065 -33651 -33651 0.80765 0.47854 -0.089815 27950 2023-02-14 16:55:35,060 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020333 Performance: 299.162 ns/day 0.080 hours/ns 34.625 steps/s 2023-02-14 16:55:35,558 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 108.58 -21815 11901 -33716 -33716 0.80793 0.47813 -0.090577 27999 2023-02-14 16:55:37,822 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.020254 Performance: 299.178 ns/day 0.080 hours/ns 34.627 steps/s 2023-02-14 16:55:38,583 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 109.62 -21663 12014 -33677 -33677 0.80801 0.47742 -0.089948 28020 2023-02-14 16:55:40,791 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.020362 Performance: 299.168 ns/day 0.080 hours/ns 34.626 steps/s 2023-02-14 16:55:41,485 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 108.81 -21880 11926 -33806 -33806 0.80934 0.47911 -0.089243 28036 2023-02-14 16:55:43,517 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020427 Performance: 299.188 ns/day 0.080 hours/ns 34.628 steps/s 2023-02-14 16:55:44,191 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 110.08 -21726 12065 -33791 -33791 0.80963 0.47854 -0.088862 28046 2023-02-14 16:55:46,219 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020254 Performance: 299.212 ns/day 0.080 hours/ns 34.631 steps/s 2023-02-14 16:55:46,987 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 8100 109.7 -21899 12023 -33922 -33922 0.81096 0.48052 -0.090691 28079 2023-02-14 16:55:49,005 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020303 Performance: 299.225 ns/day 0.080 hours/ns 34.633 steps/s 2023-02-14 16:55:49,694 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 110.27 -21647 12086 -33733 -33733 0.81208 0.4814 -0.091262 28137 2023-02-14 16:55:51,706 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.020328 Performance: 299.249 ns/day 0.080 hours/ns 34.635 steps/s 2023-02-14 16:55:52,394 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 109.87 -21608 12042 -33650 -33650 0.81366 0.48311 -0.091086 28173 2023-02-14 16:55:54,449 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020273 Performance: 299.267 ns/day 0.080 hours/ns 34.637 steps/s 2023-02-14 16:55:55,119 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 109.58 -21991 12010 -34002 -34002 0.81454 0.48363 -0.0909 28195 2023-02-14 16:55:57,137 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020164 Performance: 299.293 ns/day 0.080 hours/ns 34.640 steps/s 2023-02-14 16:55:57,647 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 109.94 -21551 12050 -33601 -33601 0.81576 0.48487 -0.090805 28235 2023-02-14 16:55:59,801 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020172 Performance: 299.321 ns/day 0.080 hours/ns 34.644 steps/s 2023-02-14 16:56:00,270 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 109.46 -21496 11997 -33492 -33492 0.81704 0.48555 -0.089948 28287 2023-02-14 16:56:02,439 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020417 Performance: 299.353 ns/day 0.080 hours/ns 34.647 steps/s 2023-02-14 16:56:02,999 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 109.65 -21836 12017 -33853 -33853 0.81692 0.48574 -0.089596 28293 2023-02-14 16:56:05,198 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020384 Performance: 299.369 ns/day 0.080 hours/ns 34.649 steps/s 2023-02-14 16:56:05,639 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 110.97 -21845 12163 -34008 -34008 0.81894 0.48595 -0.089529 28301 2023-02-14 16:56:09,151 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020383 Performance: 299.233 ns/day 0.080 hours/ns 34.634 steps/s 2023-02-14 16:56:09,714 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 109.26 -21491 11975 -33466 -33466 0.81987 0.48711 -0.089596 28361 2023-02-14 16:56:11,845 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020307 Performance: 299.258 ns/day 0.080 hours/ns 34.636 steps/s 2023-02-14 16:56:12,208 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 109.89 -21505 12044 -33548 -33548 0.82014 0.48742 -0.089681 28402 2023-02-14 16:56:14,564 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.021799 Performance: 299.279 ns/day 0.080 hours/ns 34.639 steps/s 2023-02-14 16:56:15,097 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 111.19 -21773 12186 -33960 -33960 0.82132 0.48862 -0.09011 28430 2023-02-14 16:56:17,175 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.020427 Performance: 299.314 ns/day 0.080 hours/ns 34.643 steps/s 2023-02-14 16:56:17,762 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 109.3 -21582 11980 -33562 -33562 0.82194 0.48919 -0.090862 28476 2023-02-14 16:56:19,821 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.020423 Performance: 299.344 ns/day 0.080 hours/ns 34.646 steps/s 2023-02-14 16:56:20,203 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 108.64 -21953 11907 -33860 -33860 0.82258 0.48896 -0.090824 28505 2023-02-14 16:56:22,496 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020277 Performance: 299.371 ns/day 0.080 hours/ns 34.649 steps/s 2023-02-14 16:56:23,161 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 110.19 -21644 12077 -33721 -33721 0.82245 0.48921 -0.089548 28531 2023-02-14 16:56:25,191 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.020246 Performance: 299.395 ns/day 0.080 hours/ns 34.652 steps/s 2023-02-14 16:56:25,764 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 108.75 -21789 11919 -33708 -33708 0.82338 0.48958 -0.090557 28552 2023-02-14 16:56:27,915 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.020209 Performance: 299.415 ns/day 0.080 hours/ns 34.655 steps/s 2023-02-14 16:56:28,450 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 108.63 -21812 11906 -33718 -33718 0.82365 0.4902 -0.088672 28587 2023-02-14 16:56:30,552 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020340 Performance: 299.447 ns/day 0.080 hours/ns 34.658 steps/s 2023-02-14 16:56:31,058 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 109.85 -21743 12039 -33782 -33782 0.82477 0.4915 -0.088995 28612 2023-02-14 16:56:33,244 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020383 Performance: 299.471 ns/day 0.080 hours/ns 34.661 steps/s 2023-02-14 16:56:33,773 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 111.8 -21567 12253 -33820 -33820 0.82508 0.49311 -0.089586 28655 2023-02-14 16:56:35,916 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020369 Performance: 299.498 ns/day 0.080 hours/ns 34.664 steps/s 2023-02-14 16:56:36,423 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 110.87 -21677 12152 -33829 -33829 0.82595 0.49428 -0.089872 28699 2023-02-14 16:56:38,621 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020278 Performance: 299.520 ns/day 0.080 hours/ns 34.667 steps/s 2023-02-14 16:56:39,249 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 109.08 -21795 11955 -33750 -33750 0.82701 0.49485 -0.089586 28720 2023-02-14 16:56:41,336 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020256 Performance: 299.541 ns/day 0.080 hours/ns 34.669 steps/s 2023-02-14 16:56:41,879 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 109.1 -21905 11958 -33863 -33863 0.82808 0.49633 -0.089319 28763 2023-02-14 16:56:44,027 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020133 Performance: 299.566 ns/day 0.080 hours/ns 34.672 steps/s 2023-02-14 16:56:44,423 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 110.38 -21880 12098 -33978 -33978 0.82875 0.49576 -0.090977 28793 2023-02-14 16:56:46,687 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.020498 Performance: 299.594 ns/day 0.080 hours/ns 34.675 steps/s 2023-02-14 16:56:47,272 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 111.78 -21756 12251 -34007 -34007 0.82981 0.49576 -0.090462 28813 2023-02-14 16:56:49,355 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020261 Performance: 299.620 ns/day 0.080 hours/ns 34.678 steps/s 2023-02-14 16:56:49,955 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 109.4 -21688 11990 -33678 -33678 0.83151 0.49618 -0.089891 28868 2023-02-14 16:56:52,054 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.020332 Performance: 299.643 ns/day 0.080 hours/ns 34.681 steps/s 2023-02-14 16:56:52,681 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 109.76 -21600 12030 -33631 -33631 0.83134 0.49719 -0.090174 28915 2023-02-14 16:56:54,737 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020466 Performance: 299.668 ns/day 0.080 hours/ns 34.684 steps/s 2023-02-14 16:56:55,206 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 108.26 -21934 11866 -33800 -33800 0.83224 0.49671 -0.089243 28939 2023-02-14 16:56:57,367 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.020575 Performance: 299.700 ns/day 0.080 hours/ns 34.687 steps/s 2023-02-14 16:56:57,904 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 108.95 -21684 11941 -33625 -33625 0.83347 0.49744 -0.0893 28988 2023-02-14 16:57:00,116 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.020346 Performance: 299.717 ns/day 0.080 hours/ns 34.689 steps/s 2023-02-14 16:57:00,686 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 109.97 -21599 12053 -33653 -33653 0.83478 0.4981 -0.089281 29009 2023-02-14 16:57:02,766 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020261 Performance: 299.745 ns/day 0.080 hours/ns 34.693 steps/s 2023-02-14 16:57:03,397 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 109.68 -21762 12021 -33783 -33783 0.8354 0.49953 -0.087691 29032 2023-02-14 16:57:05,491 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.020318 Performance: 299.765 ns/day 0.080 hours/ns 34.695 steps/s 2023-02-14 16:57:05,975 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 110.29 -21660 12088 -33748 -33748 0.83615 0.49995 -0.086462 29085 2023-02-14 16:57:08,198 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020208 Performance: 299.787 ns/day 0.080 hours/ns 34.698 steps/s 2023-02-14 16:57:08,790 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 110.11 -21551 12068 -33619 -33619 0.83658 0.50037 -0.086748 29114 2023-02-14 16:57:10,834 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020310 Performance: 299.817 ns/day 0.080 hours/ns 34.701 steps/s 2023-02-14 16:57:11,574 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 109.77 -21376 12031 -33407 -33407 0.83772 0.50098 -0.086024 29135 2023-02-14 16:57:13,605 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.020118 Performance: 299.831 ns/day 0.080 hours/ns 34.703 steps/s 2023-02-14 16:57:14,454 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 109.13 -21839 11961 -33800 -33800 0.84053 0.5014 -0.085795 29183 2023-02-14 16:57:16,490 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.020404 Performance: 299.830 ns/day 0.080 hours/ns 34.703 steps/s 2023-02-14 16:57:17,398 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 111.36 -21551 12205 -33756 -33756 0.84136 0.50172 -0.085071 29203 2023-02-14 16:57:19,414 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020413 Performance: 299.825 ns/day 0.080 hours/ns 34.702 steps/s 2023-02-14 16:57:20,105 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 8440 108.65 -21730 11908 -33638 -33638 0.84264 0.50186 -0.085071 29249 2023-02-14 16:57:22,314 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020380 Performance: 299.823 ns/day 0.080 hours/ns 34.702 steps/s 2023-02-14 16:57:23,259 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 108.74 -21859 11918 -33776 -33776 0.84289 0.5016 -0.084871 29253 2023-02-14 16:57:25,466 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020517 Performance: 299.790 ns/day 0.080 hours/ns 34.698 steps/s 2023-02-14 16:57:26,589 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 111.92 -21625 12267 -33892 -33892 0.84397 0.5035 -0.086919 29306 2023-02-14 16:57:28,613 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.020260 Performance: 299.757 ns/day 0.080 hours/ns 34.694 steps/s 2023-02-14 16:57:29,367 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 110.26 -21878 12085 -33963 -33963 0.84504 0.5049 -0.087167 29355 2023-02-14 16:57:31,456 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.020230 Performance: 299.762 ns/day 0.080 hours/ns 34.695 steps/s 2023-02-14 16:57:31,956 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 109.78 -21894 12032 -33926 -33926 0.84614 0.50546 -0.087262 29377 2023-02-14 16:57:34,104 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020314 Performance: 299.791 ns/day 0.080 hours/ns 34.698 steps/s 2023-02-14 16:57:34,647 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 110.61 -21866 12123 -33988 -33988 0.84797 0.50586 -0.087543 29387 2023-02-14 16:57:36,769 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.020346 Performance: 299.817 ns/day 0.080 hours/ns 34.701 steps/s 2023-02-14 16:57:37,553 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 109.32 -21909 11981 -33890 -33890 0.85045 0.50712 -0.088253 29429 2023-02-14 16:57:39,685 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020334 Performance: 299.813 ns/day 0.080 hours/ns 34.701 steps/s 2023-02-14 16:57:40,536 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 111.62 -21715 12234 -33949 -33949 0.84999 0.5065 -0.087719 29471 2023-02-14 16:57:42,554 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.020337 Performance: 299.815 ns/day 0.080 hours/ns 34.701 steps/s 2023-02-14 16:57:43,167 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 109.93 -21806 12048 -33854 -33854 0.85131 0.50788 -0.087662 29513 2023-02-14 16:57:45,244 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020182 Performance: 299.838 ns/day 0.080 hours/ns 34.703 steps/s 2023-02-14 16:57:45,699 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 110.09 -21919 12066 -33985 -33985 0.85266 0.50758 -0.087738 29547 2023-02-14 16:57:47,854 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020305 Performance: 299.871 ns/day 0.080 hours/ns 34.707 steps/s 2023-02-14 16:57:48,294 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 108.93 -21848 11939 -33787 -33787 0.85346 0.5077 -0.087214 29569 2023-02-14 16:57:50,496 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020198 Performance: 299.900 ns/day 0.080 hours/ns 34.711 steps/s 2023-02-14 16:57:51,045 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 108.62 -21695 11905 -33600 -33600 0.85427 0.5076 -0.086272 29617 2023-02-14 16:57:53,153 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020316 Performance: 299.927 ns/day 0.080 hours/ns 34.714 steps/s 2023-02-14 16:57:53,792 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 112.08 -21482 12284 -33766 -33766 0.85507 0.50852 -0.086157 29635 2023-02-14 16:57:55,822 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020271 Performance: 299.953 ns/day 0.080 hours/ns 34.717 steps/s 2023-02-14 16:57:56,769 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 110.15 -21905 12073 -33978 -33978 0.85572 0.50874 -0.086443 29681 2023-02-14 16:57:58,786 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.020317 Performance: 299.943 ns/day 0.080 hours/ns 34.716 steps/s 2023-02-14 16:57:59,399 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 109.33 -21612 11983 -33594 -33594 0.85567 0.51047 -0.085776 29711 2023-02-14 16:58:01,525 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020507 Performance: 299.960 ns/day 0.080 hours/ns 34.718 steps/s 2023-02-14 16:58:02,106 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 109.56 -21744 12008 -33752 -33752 0.8561 0.51268 -0.086557 29754 2023-02-14 16:58:04,120 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020372 Performance: 299.995 ns/day 0.080 hours/ns 34.722 steps/s 2023-02-14 16:58:04,680 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 109.95 -21714 12050 -33764 -33764 0.85658 0.51256 -0.086229 29788 2023-02-14 16:58:06,834 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.020185 Performance: 300.015 ns/day 0.080 hours/ns 34.724 steps/s 2023-02-14 16:58:07,410 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 109.01 -21968 11948 -33916 -33916 0.85893 0.5129 -0.084995 29836 2023-02-14 16:58:09,553 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020411 Performance: 300.034 ns/day 0.080 hours/ns 34.726 steps/s 2023-02-14 16:58:09,939 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 108.79 -22078 11924 -34002 -34002 0.85972 0.51369 -0.084538 29868 2023-02-14 16:58:12,201 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020454 Performance: 300.062 ns/day 0.080 hours/ns 34.729 steps/s 2023-02-14 16:58:12,753 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 109.51 -21943 12002 -33946 -33946 0.86054 0.51412 -0.084252 29890 2023-02-14 16:58:14,892 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020374 Performance: 300.085 ns/day 0.080 hours/ns 34.732 steps/s 2023-02-14 16:58:15,630 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 109.69 -21716 12022 -33738 -33738 0.86005 0.51499 -0.085024 29913 2023-02-14 16:58:17,650 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020432 Performance: 300.100 ns/day 0.080 hours/ns 34.734 steps/s 2023-02-14 16:58:18,412 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 110.36 -21579 12096 -33674 -33674 0.86129 0.5166 -0.085148 29965 2023-02-14 16:58:20,429 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020252 Performance: 300.111 ns/day 0.080 hours/ns 34.735 steps/s 2023-02-14 16:58:21,182 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 109.56 -21873 12008 -33881 -33881 0.86247 0.51649 -0.085491 29991 2023-02-14 16:58:23,258 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.020414 Performance: 300.118 ns/day 0.080 hours/ns 34.736 steps/s 2023-02-14 16:58:24,043 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 109.06 -21854 11953 -33807 -33807 0.86355 0.51761 -0.083852 30010 2023-02-14 16:58:26,074 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020335 Performance: 300.125 ns/day 0.080 hours/ns 34.737 steps/s 2023-02-14 16:58:26,637 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 111.82 -21485 12256 -33741 -33741 0.86428 0.518 -0.084233 30055 2023-02-14 16:58:28,731 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.020292 Performance: 300.152 ns/day 0.080 hours/ns 34.740 steps/s 2023-02-14 16:58:29,415 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 112.06 -21307 12282 -33589 -33589 0.86454 0.51822 -0.084805 30080 2023-02-14 16:58:31,465 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020429 Performance: 300.169 ns/day 0.080 hours/ns 34.742 steps/s 2023-02-14 16:58:31,989 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 109.05 -21977 11952 -33929 -33929 0.86468 0.51908 -0.084595 30120 2023-02-14 16:58:34,112 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020257 Performance: 300.197 ns/day 0.080 hours/ns 34.745 steps/s 2023-02-14 16:58:34,599 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 109.17 -21870 11965 -33835 -33835 0.86591 0.52006 -0.085357 30151 2023-02-14 16:58:36,822 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020326 Performance: 300.217 ns/day 0.080 hours/ns 34.747 steps/s 2023-02-14 16:58:37,424 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 111.76 -21426 12249 -33675 -33675 0.86736 0.51971 -0.085129 30197 2023-02-14 16:58:39,503 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020258 Performance: 300.240 ns/day 0.080 hours/ns 34.750 steps/s 2023-02-14 16:58:40,161 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 111.15 -21562 12182 -33744 -33744 0.86957 0.52158 -0.085452 30203 2023-02-14 16:58:42,181 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.020275 Performance: 300.264 ns/day 0.080 hours/ns 34.753 steps/s 2023-02-14 16:58:42,824 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 110.41 -21689 12101 -33790 -33790 0.87112 0.52159 -0.084462 30244 2023-02-14 16:58:44,855 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.020467 Performance: 300.288 ns/day 0.080 hours/ns 34.756 steps/s 2023-02-14 16:58:45,490 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 109.6 -21972 12012 -33983 -33983 0.87187 0.52365 -0.084538 30266 2023-02-14 16:58:47,510 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020294 Performance: 300.315 ns/day 0.080 hours/ns 34.759 steps/s 2023-02-14 16:58:47,895 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 108.99 -21783 11945 -33728 -33728 0.87334 0.52424 -0.085376 30296 2023-02-14 16:58:50,173 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020349 Performance: 300.340 ns/day 0.080 hours/ns 34.762 steps/s 2023-02-14 16:58:50,775 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 108.03 -21817 11841 -33658 -33658 0.87369 0.52516 -0.085691 30361 2023-02-14 16:58:52,805 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020354 Performance: 300.369 ns/day 0.080 hours/ns 34.765 steps/s 2023-02-14 16:58:53,401 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 110.63 -21856 12125 -33981 -33981 0.87472 0.52571 -0.086062 30394 2023-02-14 16:58:55,452 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020342 Performance: 300.397 ns/day 0.080 hours/ns 34.768 steps/s 2023-02-14 16:58:55,932 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 112.03 -21560 12278 -33838 -33838 0.87546 0.52649 -0.086081 30423 2023-02-14 16:58:58,116 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020384 Performance: 300.422 ns/day 0.080 hours/ns 34.771 steps/s 2023-02-14 16:58:58,770 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 109.08 -21835 11956 -33790 -33790 0.87679 0.52803 -0.086862 30445 2023-02-14 16:59:00,794 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020199 Performance: 300.445 ns/day 0.080 hours/ns 34.774 steps/s 2023-02-14 16:59:01,407 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 111.34 -21706 12202 -33909 -33909 0.87822 0.5291 -0.086033 30469 2023-02-14 16:59:03,441 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020440 Performance: 300.473 ns/day 0.080 hours/ns 34.777 steps/s 2023-02-14 16:59:04,067 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 110.39 -21661 12099 -33760 -33760 0.87891 0.52862 -0.086005 30525 2023-02-14 16:59:06,101 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020293 Performance: 300.498 ns/day 0.080 hours/ns 34.780 steps/s 2023-02-14 16:59:06,716 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 110.25 -21582 12083 -33665 -33665 0.87929 0.53013 -0.084995 30567 2023-02-14 16:59:08,744 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.020240 Performance: 300.526 ns/day 0.080 hours/ns 34.783 steps/s 2023-02-14 16:59:09,211 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 109.11 -21609 11958 -33567 -33567 0.87982 0.53104 -0.085491 30591 2023-02-14 16:59:11,353 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.020290 Performance: 300.557 ns/day 0.080 hours/ns 34.787 steps/s 2023-02-14 16:59:11,850 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 109.14 -21684 11962 -33646 -33646 0.88093 0.53198 -0.086157 30632 2023-02-14 16:59:14,009 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020532 Performance: 300.583 ns/day 0.080 hours/ns 34.790 steps/s 2023-02-14 16:59:14,421 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 109.05 -21716 11952 -33668 -33668 0.88264 0.53153 -0.08671 30657 2023-02-14 16:59:16,680 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.020278 Performance: 300.607 ns/day 0.080 hours/ns 34.792 steps/s 2023-02-14 16:59:17,323 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 109.99 -21647 12055 -33702 -33702 0.88339 0.5304 -0.08671 30717 2023-02-14 16:59:19,334 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.020165 Performance: 300.633 ns/day 0.080 hours/ns 34.795 steps/s 2023-02-14 16:59:19,883 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 108.71 -21714 11914 -33628 -33628 0.88539 0.53093 -0.086995 30771 2023-02-14 16:59:22,029 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.020214 Performance: 300.654 ns/day 0.080 hours/ns 34.798 steps/s 2023-02-14 16:59:22,422 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 110.67 -21638 12130 -33768 -33768 0.88693 0.53131 -0.086329 30811 2023-02-14 16:59:24,721 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.021803 Performance: 300.675 ns/day 0.080 hours/ns 34.800 steps/s 2023-02-14 16:59:25,691 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 110.56 -21679 12117 -33796 -33796 0.88782 0.53214 -0.086567 30843 2023-02-14 16:59:27,727 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020247 Performance: 300.659 ns/day 0.080 hours/ns 34.799 steps/s 2023-02-14 16:59:28,350 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 109.85 -21807 12040 -33847 -33847 0.8895 0.53278 -0.086881 30851 2023-02-14 16:59:30,370 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.020245 Performance: 300.687 ns/day 0.080 hours/ns 34.802 steps/s 2023-02-14 16:59:30,958 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 110.72 -21853 12135 -33989 -33989 0.89111 0.53479 -0.086586 30885 2023-02-14 16:59:32,994 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.020278 Performance: 300.716 ns/day 0.080 hours/ns 34.805 steps/s 2023-02-14 16:59:33,589 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 109.45 -21838 11996 -33835 -33835 0.89313 0.53466 -0.087186 30928 2023-02-14 16:59:35,653 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020238 Performance: 300.741 ns/day 0.080 hours/ns 34.808 steps/s 2023-02-14 16:59:36,272 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 109.02 -21802 11949 -33751 -33751 0.89444 0.53469 -0.087414 30938 2023-02-14 16:59:38,289 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.020244 Performance: 300.769 ns/day 0.080 hours/ns 34.811 steps/s 2023-02-14 16:59:38,893 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 110.95 -21483 12160 -33643 -33643 0.8943 0.5359 -0.086652 30983 2023-02-14 16:59:40,909 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020310 Performance: 300.798 ns/day 0.080 hours/ns 34.815 steps/s 2023-02-14 16:59:41,387 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 109.41 -21765 11992 -33757 -33757 0.89477 0.5367 -0.085905 31008 2023-02-14 16:59:43,490 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020389 Performance: 300.832 ns/day 0.080 hours/ns 34.819 steps/s 2023-02-14 16:59:44,105 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 109.16 -21869 11964 -33833 -33833 0.896 0.53622 -0.086652 31054 2023-02-14 16:59:46,135 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020333 Performance: 300.859 ns/day 0.080 hours/ns 34.822 steps/s 2023-02-14 16:59:46,649 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 108.91 -21886 11936 -33822 -33822 0.89807 0.5379 -0.087262 31103 2023-02-14 16:59:48,805 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020529 Performance: 300.882 ns/day 0.080 hours/ns 34.824 steps/s 2023-02-14 16:59:49,440 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 110.43 -21591 12103 -33694 -33694 0.89816 0.53954 -0.087853 31119 2023-02-14 16:59:51,457 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020373 Performance: 300.908 ns/day 0.080 hours/ns 34.827 steps/s 2023-02-14 16:59:52,072 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 111.37 -21360 12206 -33566 -33566 0.89982 0.53961 -0.087624 31144 2023-02-14 16:59:54,087 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020620 Performance: 300.936 ns/day 0.080 hours/ns 34.831 steps/s 2023-02-14 16:59:54,716 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 111.17 -21658 12184 -33842 -33842 0.90106 0.54003 -0.088048 31191 2023-02-14 16:59:56,731 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.020328 Performance: 300.962 ns/day 0.080 hours/ns 34.834 steps/s 2023-02-14 16:59:57,214 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 110.98 -21544 12163 -33707 -33707 0.90333 0.54011 -0.088805 31220 2023-02-14 16:59:59,412 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020276 Performance: 300.984 ns/day 0.080 hours/ns 34.836 steps/s 2023-02-14 16:59:59,785 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 111.73 -21421 12245 -33666 -33666 0.90357 0.54022 -0.087662 31281 2023-02-14 17:00:02,037 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020384 Performance: 301.013 ns/day 0.080 hours/ns 34.839 steps/s 2023-02-14 17:00:02,499 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 110.16 -21577 12073 -33650 -33650 0.90447 0.54081 -0.087776 31299 2023-02-14 17:00:04,689 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.021902 Performance: 301.038 ns/day 0.080 hours/ns 34.842 steps/s 2023-02-14 17:00:05,302 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 111.15 -21752 12182 -33933 -33933 0.90654 0.54147 -0.087991 31335 2023-02-14 17:00:07,317 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.020410 Performance: 301.066 ns/day 0.080 hours/ns 34.846 steps/s 2023-02-14 17:00:07,944 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 112.3 -21558 12308 -33866 -33866 0.90735 0.54291 -0.089243 31366 2023-02-14 17:00:09,967 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.020473 Performance: 301.091 ns/day 0.080 hours/ns 34.849 steps/s 2023-02-14 17:00:10,444 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 111.18 -21635 12185 -33820 -33820 0.90759 0.54386 -0.0893 31425 2023-02-14 17:00:12,617 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020375 Performance: 301.117 ns/day 0.080 hours/ns 34.851 steps/s 2023-02-14 17:00:13,336 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 110.53 -21608 12114 -33722 -33722 0.9071 0.54408 -0.088934 31458 2023-02-14 17:00:15,446 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020523 Performance: 301.121 ns/day 0.080 hours/ns 34.852 steps/s 2023-02-14 17:00:15,946 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 110.2 -21679 12078 -33757 -33757 0.90912 0.5438 -0.088138 31488 2023-02-14 17:00:18,098 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.020410 Performance: 301.146 ns/day 0.080 hours/ns 34.855 steps/s 2023-02-14 17:00:18,704 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 109.71 -21826 12024 -33851 -33851 0.90992 0.54376 -0.087776 31541 2023-02-14 17:00:20,715 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020361 Performance: 301.176 ns/day 0.080 hours/ns 34.858 steps/s 2023-02-14 17:00:21,198 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 110.54 -21775 12115 -33890 -33890 0.91041 0.54411 -0.087624 31580 2023-02-14 17:00:23,527 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020291 Performance: 301.182 ns/day 0.080 hours/ns 34.859 steps/s 2023-02-14 17:00:23,970 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 108.14 -21903 11852 -33755 -33755 0.91123 0.54354 -0.086376 31621 2023-02-14 17:00:26,182 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020251 Performance: 301.207 ns/day 0.080 hours/ns 34.862 steps/s 2023-02-14 17:00:26,902 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 111.14 -21649 12181 -33830 -33830 0.91091 0.5446 -0.086786 31634 2023-02-14 17:00:28,914 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020371 Performance: 301.222 ns/day 0.080 hours/ns 34.864 steps/s 2023-02-14 17:00:29,821 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 110.44 -21801 12105 -33905 -33905 0.9136 0.54422 -0.087024 31665 2023-02-14 17:00:31,959 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020366 Performance: 301.202 ns/day 0.080 hours/ns 34.861 steps/s 2023-02-14 17:00:32,673 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 110.04 -21913 12060 -33974 -33974 0.91394 0.54457 -0.0881 31686 2023-02-14 17:00:34,716 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.021758 Performance: 301.215 ns/day 0.080 hours/ns 34.863 steps/s 2023-02-14 17:00:35,336 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 109.54 -21872 12006 -33878 -33878 0.91583 0.54502 -0.087848 31745 2023-02-14 17:00:37,380 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.020140 Performance: 301.238 ns/day 0.080 hours/ns 34.866 steps/s 2023-02-14 17:00:37,899 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 110.79 -21625 12143 -33768 -33768 0.91644 0.54548 -0.087719 31778 2023-02-14 17:00:40,002 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020414 Performance: 301.266 ns/day 0.080 hours/ns 34.869 steps/s 2023-02-14 17:00:40,644 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 110.48 -21672 12109 -33781 -33781 0.91764 0.54544 -0.087033 31809 2023-02-14 17:00:42,687 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020528 Performance: 301.287 ns/day 0.080 hours/ns 34.871 steps/s 2023-02-14 17:00:43,262 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 108.74 -21923 11918 -33842 -33842 0.91853 0.54555 -0.087834 31854 2023-02-14 17:00:45,317 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.020283 Performance: 301.314 ns/day 0.080 hours/ns 34.874 steps/s 2023-02-14 17:00:45,977 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 110.74 -21796 12138 -33934 -33934 0.92022 0.5459 -0.087586 31865 2023-02-14 17:00:47,992 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020309 Performance: 301.336 ns/day 0.080 hours/ns 34.877 steps/s 2023-02-14 17:00:48,483 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 109.37 -21724 11987 -33710 -33710 0.92135 0.54707 -0.087757 31909 2023-02-14 17:00:50,693 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020234 Performance: 301.355 ns/day 0.080 hours/ns 34.879 steps/s 2023-02-14 17:00:51,314 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 110.33 -21924 12092 -34016 -34016 0.92451 0.54853 -0.088681 31924 2023-02-14 17:00:53,384 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020431 Performance: 301.375 ns/day 0.080 hours/ns 34.881 steps/s 2023-02-14 17:00:54,176 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 109.31 -21882 11980 -33862 -33862 0.92687 0.55032 -0.0897 31967 2023-02-14 17:00:56,215 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020341 Performance: 301.380 ns/day 0.080 hours/ns 34.882 steps/s 2023-02-14 17:00:57,241 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 110.6 -21734 12122 -33856 -33856 0.92746 0.55037 -0.090843 32006 2023-02-14 17:00:59,268 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.020344 Performance: 301.358 ns/day 0.080 hours/ns 34.879 steps/s 2023-02-14 17:00:59,940 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 107.39 -22222 11770 -33991 -33991 0.92785 0.55089 -0.09151 32036 2023-02-14 17:01:01,960 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.020462 Performance: 301.378 ns/day 0.080 hours/ns 34.882 steps/s 2023-02-14 17:01:02,671 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 109.37 -21827 11988 -33815 -33815 0.92927 0.55168 -0.092691 32103 2023-02-14 17:01:04,713 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.021629 Performance: 301.391 ns/day 0.080 hours/ns 34.883 steps/s 2023-02-14 17:01:05,376 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 109.25 -21812 11974 -33786 -33786 0.9295 0.55159 -0.093005 32122 2023-02-14 17:01:07,417 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.020503 Performance: 301.410 ns/day 0.080 hours/ns 34.885 steps/s 2023-02-14 17:01:07,937 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 109.23 -21770 11972 -33742 -33742 0.93095 0.55228 -0.093681 32170 2023-02-14 17:01:10,099 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020235 Performance: 301.430 ns/day 0.080 hours/ns 34.888 steps/s 2023-02-14 17:01:10,661 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 109.36 -21700 11986 -33685 -33685 0.93179 0.55279 -0.092862 32191 2023-02-14 17:01:12,838 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020455 Performance: 301.445 ns/day 0.080 hours/ns 34.889 steps/s 2023-02-14 17:01:13,323 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 110.92 -21774 12157 -33931 -33931 0.93274 0.5539 -0.09411 32221 2023-02-14 17:01:15,498 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020316 Performance: 301.468 ns/day 0.080 hours/ns 34.892 steps/s 2023-02-14 17:01:16,605 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 108.64 -21972 11907 -33878 -33878 0.93374 0.55408 -0.092881 32258 2023-02-14 17:01:18,662 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.020455 Performance: 301.434 ns/day 0.080 hours/ns 34.888 steps/s 2023-02-14 17:01:20,166 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 110 -21713 12056 -33769 -33769 0.93428 0.55513 -0.094196 32306 2023-02-14 17:01:22,397 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020356 Performance: 301.337 ns/day 0.080 hours/ns 34.877 steps/s 2023-02-14 17:01:25,325 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 109.52 -21800 12003 -33803 -33803 0.9362 0.55477 -0.095167 32353 2023-02-14 17:01:27,342 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020282 Performance: 301.103 ns/day 0.080 hours/ns 34.850 steps/s 2023-02-14 17:01:27,745 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 111.08 -21868 12174 -34042 -34042 0.9355 0.55571 -0.094977 32366 2023-02-14 17:01:30,113 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020438 Performance: 301.114 ns/day 0.080 hours/ns 34.851 steps/s 2023-02-14 17:01:30,761 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 9350 110.81 -21776 12145 -33921 -33921 0.93704 0.55679 -0.096044 32419 2023-02-14 17:01:32,790 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.020251 Performance: 301.136 ns/day 0.080 hours/ns 34.854 steps/s 2023-02-14 17:01:33,207 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 108.23 -22002 11862 -33864 -33864 0.93819 0.55794 -0.096824 32449 2023-02-14 17:01:35,633 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.020417 Performance: 301.139 ns/day 0.080 hours/ns 34.854 steps/s 2023-02-14 17:01:36,216 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 110.22 -21711 12081 -33792 -33792 0.93961 0.55877 -0.098044 32484 2023-02-14 17:01:38,357 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020448 Performance: 301.155 ns/day 0.080 hours/ns 34.856 steps/s 2023-02-14 17:01:39,013 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93800 9380 110.01 -21827 12057 -33885 -33885 0.94157 0.55904 -0.098701 32527 2023-02-14 17:01:41,031 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.020456 Performance: 301.177 ns/day 0.080 hours/ns 34.858 steps/s 2023-02-14 17:01:41,662 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 110.43 -21843 12103 -33947 -33947 0.94338 0.56005 -0.09772 32516 2023-02-14 17:01:43,687 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.020326 Performance: 301.200 ns/day 0.080 hours/ns 34.861 steps/s 2023-02-14 17:01:46,651 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 110.9 -21741 12155 -33896 -33896 0.94312 0.5601 -0.097544 32555 2023-02-14 17:01:48,874 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020341 Performance: 300.942 ns/day 0.080 hours/ns 34.831 steps/s 2023-02-14 17:01:50,824 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 110.22 -21633 12081 -33713 -33713 0.94344 0.56102 -0.096996 32576 2023-02-14 17:01:52,839 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020410 Performance: 300.820 ns/day 0.080 hours/ns 34.817 steps/s 2023-02-14 17:01:54,897 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 110.19 -21650 12076 -33726 -33726 0.94487 0.56136 -0.097263 32609 2023-02-14 17:01:56,991 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020443 Performance: 300.678 ns/day 0.080 hours/ns 34.801 steps/s 2023-02-14 17:01:57,486 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 109.48 -21852 11999 -33851 -33851 0.94546 0.56096 -0.096844 32626 2023-02-14 17:01:59,777 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.020219 Performance: 300.688 ns/day 0.080 hours/ns 34.802 steps/s 2023-02-14 17:02:00,307 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 108.07 -22018 11844 -33862 -33862 0.9473 0.56384 -0.097377 32632 2023-02-14 17:02:02,531 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020494 Performance: 300.701 ns/day 0.080 hours/ns 34.803 steps/s 2023-02-14 17:02:03,237 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 110.02 -21734 12058 -33792 -33792 0.94803 0.56502 -0.096834 32712 2023-02-14 17:02:05,273 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.020320 Performance: 300.716 ns/day 0.080 hours/ns 34.805 steps/s 2023-02-14 17:02:05,814 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 110.52 -21661 12113 -33774 -33774 0.94855 0.56529 -0.096615 32738 2023-02-14 17:02:07,953 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020371 Performance: 300.737 ns/day 0.080 hours/ns 34.808 steps/s 2023-02-14 17:02:08,634 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 110.35 -21631 12094 -33726 -33726 0.94957 0.5658 -0.097777 32782 2023-02-14 17:02:10,652 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.020312 Performance: 300.756 ns/day 0.080 hours/ns 34.810 steps/s 2023-02-14 17:02:11,302 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 110.53 -21765 12114 -33879 -33879 0.95162 0.56493 -0.098139 32816 2023-02-14 17:02:13,445 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.020429 Performance: 300.765 ns/day 0.080 hours/ns 34.811 steps/s 2023-02-14 17:02:13,903 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 110.12 -21815 12070 -33885 -33885 0.95131 0.56601 -0.098558 32821 2023-02-14 17:02:16,232 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020443 Performance: 300.774 ns/day 0.080 hours/ns 34.812 steps/s 2023-02-14 17:02:16,894 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 109.55 -21881 12007 -33888 -33888 0.95129 0.5655 -0.098239 32872 2023-02-14 17:02:19,074 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.020344 Performance: 300.778 ns/day 0.080 hours/ns 34.812 steps/s 2023-02-14 17:02:19,466 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 108.44 -21889 11885 -33774 -33774 0.95132 0.56641 -0.099648 32916 2023-02-14 17:02:21,785 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020311 Performance: 300.795 ns/day 0.080 hours/ns 34.814 steps/s 2023-02-14 17:02:22,264 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 109.92 -21908 12047 -33955 -33955 0.95188 0.56686 -0.099739 32963 2023-02-14 17:02:24,525 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.021812 Performance: 300.810 ns/day 0.080 hours/ns 34.816 steps/s 2023-02-14 17:02:25,540 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 110.71 -21731 12134 -33865 -33865 0.95281 0.56719 -0.10025 32996 2023-02-14 17:02:27,651 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020212 Performance: 300.782 ns/day 0.080 hours/ns 34.813 steps/s 2023-02-14 17:02:28,439 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 109.19 -21793 11967 -33760 -33760 0.95363 0.56615 -0.10077 33044 2023-02-14 17:02:30,461 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020180 Performance: 300.789 ns/day 0.080 hours/ns 34.814 steps/s 2023-02-14 17:02:31,170 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 109.47 -21866 11999 -33865 -33865 0.95489 0.56735 -0.10111 33070 2023-02-14 17:02:33,190 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020489 Performance: 300.805 ns/day 0.080 hours/ns 34.815 steps/s 2023-02-14 17:02:34,240 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 110.48 -21909 12108 -34017 -34017 0.95533 0.56775 -0.10164 33109 2023-02-14 17:02:36,298 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020381 Performance: 300.779 ns/day 0.080 hours/ns 34.812 steps/s 2023-02-14 17:02:38,470 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 109.48 -21884 11999 -33883 -33883 0.95603 0.56827 -0.10107 33151 2023-02-14 17:02:40,486 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020296 Performance: 300.635 ns/day 0.080 hours/ns 34.796 steps/s 2023-02-14 17:02:41,193 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 109.76 -21637 12029 -33666 -33666 0.95463 0.56921 -0.10071 33199 2023-02-14 17:02:43,434 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020266 Performance: 300.627 ns/day 0.080 hours/ns 34.795 steps/s 2023-02-14 17:02:44,177 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 110.14 -21758 12072 -33830 -33830 0.95654 0.56925 -0.10103 33234 2023-02-14 17:02:46,293 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020332 Performance: 300.629 ns/day 0.080 hours/ns 34.795 steps/s 2023-02-14 17:02:46,855 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 109.86 -21820 12041 -33861 -33861 0.95803 0.57012 -0.10117 33259 2023-02-14 17:02:48,998 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.020339 Performance: 300.647 ns/day 0.080 hours/ns 34.797 steps/s 2023-02-14 17:02:49,661 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 109.73 -21738 12027 -33765 -33765 0.95861 0.57045 -0.10279 33293 2023-02-14 17:02:51,791 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020377 Performance: 300.656 ns/day 0.080 hours/ns 34.798 steps/s 2023-02-14 17:02:52,213 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 110.45 -21698 12105 -33803 -33803 0.95994 0.5703 -0.10296 33326 2023-02-14 17:02:54,499 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.021686 Performance: 300.674 ns/day 0.080 hours/ns 34.800 steps/s 2023-02-14 17:02:55,281 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 111.72 -21475 12245 -33720 -33720 0.96118 0.5719 -0.10298 33368 2023-02-14 17:02:57,296 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020265 Performance: 300.682 ns/day 0.080 hours/ns 34.801 steps/s 2023-02-14 17:02:58,044 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 109.82 -21619 12036 -33655 -33655 0.96232 0.57253 -0.10366 33402 2023-02-14 17:03:00,351 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020392 Performance: 300.663 ns/day 0.080 hours/ns 34.799 steps/s 2023-02-14 17:03:01,008 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 110.09 -21846 12066 -33912 -33912 0.96336 0.57268 -0.10309 33444 2023-02-14 17:03:03,150 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020343 Performance: 300.671 ns/day 0.080 hours/ns 34.800 steps/s 2023-02-14 17:03:03,775 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 110.44 -21923 12105 -34028 -34028 0.96474 0.5734 -0.1037 33452 2023-02-14 17:03:05,993 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020212 Performance: 300.674 ns/day 0.080 hours/ns 34.800 steps/s 2023-02-14 17:03:06,581 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 109.82 -21859 12037 -33896 -33896 0.96604 0.57395 -0.10415 33502 2023-02-14 17:03:08,715 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.020298 Performance: 300.690 ns/day 0.080 hours/ns 34.802 steps/s 2023-02-14 17:03:09,862 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 109.96 -21724 12052 -33776 -33776 0.96624 0.57511 -0.10383 33556 2023-02-14 17:03:12,052 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020266 Performance: 300.640 ns/day 0.080 hours/ns 34.796 steps/s 2023-02-14 17:03:12,718 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 109.91 -21688 12046 -33734 -33734 0.96897 0.57529 -0.10269 33613 2023-02-14 17:03:14,774 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020425 Performance: 300.657 ns/day 0.080 hours/ns 34.798 steps/s 2023-02-14 17:03:15,328 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 108.16 -21838 11854 -33692 -33692 0.97093 0.57649 -0.10142 33669 2023-02-14 17:03:17,474 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.020437 Performance: 300.675 ns/day 0.080 hours/ns 34.800 steps/s 2023-02-14 17:03:18,128 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 110.82 -21562 12146 -33708 -33708 0.97057 0.57577 -0.10252 33685 2023-02-14 17:03:20,148 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020220 Performance: 300.697 ns/day 0.080 hours/ns 34.803 steps/s 2023-02-14 17:03:20,658 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 108.02 -21884 11839 -33723 -33723 0.97181 0.57645 -0.10322 33717 2023-02-14 17:03:22,852 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020432 Performance: 300.715 ns/day 0.080 hours/ns 34.805 steps/s 2023-02-14 17:03:23,452 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 108.52 -21813 11894 -33707 -33707 0.97214 0.57706 -0.10433 33785 2023-02-14 17:03:25,491 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.020221 Performance: 300.740 ns/day 0.080 hours/ns 34.808 steps/s 2023-02-14 17:03:25,915 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 108.64 -21890 11907 -33797 -33797 0.97314 0.57706 -0.10465 33785 2023-02-14 17:03:28,210 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020440 Performance: 300.757 ns/day 0.080 hours/ns 34.810 steps/s 2023-02-14 17:03:28,908 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 109.02 -22031 11948 -33979 -33979 0.97422 0.57758 -0.10477 33851 2023-02-14 17:03:30,925 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020368 Performance: 300.774 ns/day 0.080 hours/ns 34.812 steps/s 2023-02-14 17:03:31,700 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 109.32 -21701 11982 -33683 -33683 0.97591 0.57872 -0.10643 33879 2023-02-14 17:03:33,745 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020360 Performance: 300.779 ns/day 0.080 hours/ns 34.812 steps/s 2023-02-14 17:03:34,335 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 109.59 -22024 12011 -34035 -34035 0.97565 0.57842 -0.10646 33919 2023-02-14 17:03:36,526 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020264 Performance: 300.789 ns/day 0.080 hours/ns 34.814 steps/s 2023-02-14 17:03:37,304 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 110.55 -21630 12117 -33747 -33747 0.97755 0.57828 -0.10591 33950 2023-02-14 17:03:39,448 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.020524 Performance: 300.784 ns/day 0.080 hours/ns 34.813 steps/s 2023-02-14 17:03:40,111 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 109.59 -21862 12011 -33874 -33874 0.97828 0.57801 -0.10551 33967 2023-02-14 17:03:42,160 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020191 Performance: 300.801 ns/day 0.080 hours/ns 34.815 steps/s 2023-02-14 17:03:42,944 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 110.04 -21706 12061 -33767 -33767 0.97903 0.57906 -0.10496 33993 2023-02-14 17:03:45,036 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.020285 Performance: 300.801 ns/day 0.080 hours/ns 34.815 steps/s 2023-02-14 17:03:45,564 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 111.2 -21570 12188 -33758 -33758 0.98028 0.58057 -0.10446 34044 2023-02-14 17:03:47,752 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020308 Performance: 300.817 ns/day 0.080 hours/ns 34.817 steps/s 2023-02-14 17:03:48,421 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 111.26 -21473 12194 -33667 -33667 0.98185 0.58182 -0.10522 34091 2023-02-14 17:03:50,438 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020358 Performance: 300.837 ns/day 0.080 hours/ns 34.819 steps/s 2023-02-14 17:03:50,968 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 110.44 -21870 12104 -33974 -33974 0.98457 0.58175 -0.10542 34106 2023-02-14 17:03:53,147 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.020390 Performance: 300.854 ns/day 0.080 hours/ns 34.821 steps/s 2023-02-14 17:03:53,613 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 110.13 -21740 12071 -33811 -33811 0.98707 0.58217 -0.10563 34169 2023-02-14 17:03:55,939 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.020580 Performance: 300.863 ns/day 0.080 hours/ns 34.822 steps/s 2023-02-14 17:03:56,665 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 109.84 -21976 12039 -34015 -34015 0.98759 0.58281 -0.10517 34175 2023-02-14 17:03:58,679 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.020354 Performance: 300.877 ns/day 0.080 hours/ns 34.824 steps/s 2023-02-14 17:03:59,097 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 109.94 -22000 12049 -34049 -34049 0.98922 0.58399 -0.10526 34207 2023-02-14 17:04:01,285 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.020418 Performance: 300.905 ns/day 0.080 hours/ns 34.827 steps/s 2023-02-14 17:04:01,792 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 110.57 -21820 12118 -33938 -33938 0.99025 0.58327 -0.10452 34240 2023-02-14 17:04:03,972 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.020431 Performance: 300.925 ns/day 0.080 hours/ns 34.829 steps/s 2023-02-14 17:04:04,596 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 110.62 -21525 12124 -33649 -33649 0.99103 0.58478 -0.10366 34260 2023-02-14 17:04:06,723 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.020577 Performance: 300.937 ns/day 0.080 hours/ns 34.831 steps/s 2023-02-14 17:04:07,275 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 109.38 -21637 11988 -33625 -33625 0.99198 0.58563 -0.10428 34308 2023-02-14 17:04:09,491 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.020287 Performance: 300.948 ns/day 0.080 hours/ns 34.832 steps/s 2023-02-14 17:04:09,884 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 109.33 -21727 11983 -33710 -33710 0.99335 0.58531 -0.10385 34328 2023-02-14 17:04:12,140 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.020436 Performance: 300.972 ns/day 0.080 hours/ns 34.835 steps/s 2023-02-14 17:04:12,758 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 108.78 -21874 11923 -33796 -33796 0.99545 0.58569 -0.10484 34369 2023-02-14 17:04:14,823 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.020333 Performance: 300.992 ns/day 0.080 hours/ns 34.837 steps/s 2023-02-14 17:04:15,503 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 110.83 -21572 12147 -33719 -33719 0.99537 0.58571 -0.10462 34388 2023-02-14 17:04:17,520 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.020308 Performance: 301.010 ns/day 0.080 hours/ns 34.839 steps/s 2023-02-14 17:04:18,148 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 110.09 -21702 12066 -33768 -33768 0.99564 0.58655 -0.10585 34431 2023-02-14 17:04:20,228 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.020267 Performance: 301.027 ns/day 0.080 hours/ns 34.841 steps/s 2023-02-14 17:04:21,105 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 110.73 -21636 12136 -33772 -33772 0.99665 0.587 -0.10749 34424 2023-02-14 17:04:23,184 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.020354 Performance: 301.018 ns/day 0.080 hours/ns 34.840 steps/s 2023-02-14 17:04:23,728 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 110.06 -21824 12063 -33886 -33886 0.99724 0.58756 -0.10793 34463 2023-02-14 17:04:25,879 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.020394 Performance: 301.036 ns/day 0.080 hours/ns 34.842 steps/s 2023-02-14 17:04:26,303 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 110.89 -21674 12154 -33827 -33827 0.99773 0.58803 -0.10751 34514 2023-02-14 17:04:28,572 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.020406 Performance: 301.055 ns/day 0.080 hours/ns 34.844 steps/s 2023-02-14 17:04:29,288 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 109.31 -21716 11981 -33697 -33697 0.99792 0.58886 -0.10572 34553 2023-02-14 17:04:31,306 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.020304 Performance: 301.069 ns/day 0.080 hours/ns 34.846 steps/s 2023-02-14 17:04:31,897 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 109.71 -21687 12024 -33711 -33711 0.99849 0.59101 -0.10572 34600 2023-02-14 17:04:34,257 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.020357 Performance: 301.061 ns/day 0.080 hours/ns 34.845 steps/s 2023-02-14 17:04:35,016 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 111.11 -21586 12178 -33763 -33763 0.99931 0.5926 -0.10587 34635 2023-02-14 17:04:37,222 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.020367 Performance: 301.051 ns/day 0.080 hours/ns 34.844 steps/s 2023-02-14 17:04:37,953 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 110.02 -21681 12058 -33740 -33740 1.0015 0.5944 -0.10616 34676 2023-02-14 17:04:37,954 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:47:52.762732 Setup time: 00:00:02.055281 MD loop time: 00:47:50.707451