2023-02-14 18:01:23,175 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 18:01:23,177 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.41/T=140/config.tomli as .toml 2023-02-14 18:01:23,187 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.41/T=140/config.tomli as .toml file 2023-02-14 18:01:23,187 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/559024/out_tempseries_test/a=6.41/T=140/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: 140 target_temperature: 140 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=140/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=140/config.tomli out_tempseries_test/a=6.41/T=140/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.41/T=140 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-14 18:01:24,149 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-14 18:01:24,197 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 15344.173516308, actual kinetic energy generated: 15344.174090191842 2023-02-14 18:01:24,680 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-14 18:01:26,192 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 140 -23558 15344 -38902 -38902 0.00083814 0.00080957 0.00019049 -4.7622e-05 2023-02-14 18:01:26,192 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-14 18:01:29,151 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020311 Performance: 294.896 ns/day 0.081 hours/ns 34.131 steps/s 2023-02-14 18:01:29,700 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 10 138.26 -13215 15153 -28368 -28368 0.00026668 0.00025716 -0.00067623 74.672 2023-02-14 18:01:31,880 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.022071 Performance: 305.341 ns/day 0.079 hours/ns 35.340 steps/s 2023-02-14 18:01:33,446 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 20 141 -12866 15454 -28320 -28320 0.00076195 0.0022954 0.00079052 88.138 2023-02-14 18:01:35,911 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.020370 Performance: 267.588 ns/day 0.090 hours/ns 30.971 steps/s 2023-02-14 18:01:36,502 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 30 140.44 -12996 15392 -28388 -28388 0.0015239 0.0037716 0.0012953 112.69 2023-02-14 18:01:38,528 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020303 Performance: 280.853 ns/day 0.085 hours/ns 32.506 steps/s 2023-02-14 18:01:39,214 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 40 138.42 -13426 15171 -28597 -28597 0.0018287 0.0042479 0.00045717 142.78 2023-02-14 18:01:41,245 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.020294 Performance: 287.558 ns/day 0.083 hours/ns 33.282 steps/s 2023-02-14 18:01:41,807 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 50 138.81 -13356 15214 -28569 -28569 0.0026763 0.0061146 0.0010286 166.17 2023-02-14 18:01:43,895 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.020194 Performance: 293.318 ns/day 0.082 hours/ns 33.949 steps/s 2023-02-14 18:01:44,391 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 60 139.16 -13193 15252 -28446 -28446 0.004105 0.004805 0.0010096 198.69 2023-02-14 18:01:46,539 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.020439 Performance: 297.674 ns/day 0.081 hours/ns 34.453 steps/s 2023-02-14 18:01:47,015 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 70 140.18 -13115 15364 -28479 -28479 0.0052193 0.0053527 0.001562 212.04 2023-02-14 18:01:49,128 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020241 Performance: 301.743 ns/day 0.080 hours/ns 34.924 steps/s 2023-02-14 18:01:49,637 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 80 140.3 -12840 15377 -28217 -28217 0.0055241 0.0044955 0.0032002 247.41 2023-02-14 18:01:51,748 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.020244 Performance: 304.607 ns/day 0.079 hours/ns 35.255 steps/s 2023-02-14 18:01:52,367 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 90 141.61 -12942 15521 -28462 -28462 0.0079243 0.0045622 0.0021335 271.65 2023-02-14 18:01:54,405 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020277 Performance: 306.552 ns/day 0.078 hours/ns 35.481 steps/s 2023-02-14 18:01:54,717 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 100 139.2 -13144 15256 -28400 -28400 0.0087195 0.0068766 0.00099053 304.94 2023-02-14 18:01:56,990 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020357 Performance: 308.872 ns/day 0.078 hours/ns 35.749 steps/s 2023-02-14 18:01:57,569 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 110 140.91 -12881 15444 -28325 -28325 0.0087624 0.0067813 0.00089529 332.94 2023-02-14 18:01:59,587 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020376 Performance: 310.723 ns/day 0.077 hours/ns 35.963 steps/s 2023-02-14 18:02:00,212 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 120 140.34 -13343 15381 -28724 -28724 0.0089624 0.0063051 0.00060956 343.5 2023-02-14 18:02:02,398 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020277 Performance: 310.465 ns/day 0.077 hours/ns 35.933 steps/s 2023-02-14 18:02:02,770 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 130 141.45 -13357 15503 -28860 -28860 0.009791 0.0088195 0.0012953 363.47 2023-02-14 18:02:04,958 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.020416 Performance: 312.249 ns/day 0.077 hours/ns 36.140 steps/s 2023-02-14 18:02:05,461 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 140 139.43 -13375 15282 -28657 -28657 0.010562 0.009372 0.00064766 365.32 2023-02-14 18:02:07,649 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020320 Performance: 312.822 ns/day 0.077 hours/ns 36.206 steps/s 2023-02-14 18:02:08,082 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 150 142.27 -12927 15593 -28520 -28520 0.011372 0.0098815 0.00050955 424.18 2023-02-14 18:02:10,222 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020337 Performance: 314.163 ns/day 0.076 hours/ns 36.361 steps/s 2023-02-14 18:02:10,745 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 160 139.8 -13335 15322 -28657 -28657 0.011001 0.01161 -0.00060956 457.7 2023-02-14 18:02:12,829 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020386 Performance: 315.127 ns/day 0.076 hours/ns 36.473 steps/s 2023-02-14 18:02:13,276 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 170 138.89 -13235 15222 -28457 -28457 0.012244 0.013486 -0.00026668 476.52 2023-02-14 18:02:15,378 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020199 Performance: 316.364 ns/day 0.076 hours/ns 36.616 steps/s 2023-02-14 18:02:15,799 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 180 139.57 -13381 15297 -28679 -28679 0.012382 0.014325 -0.0016572 517.64 2023-02-14 18:02:17,983 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020420 Performance: 317.131 ns/day 0.076 hours/ns 36.705 steps/s 2023-02-14 18:02:18,508 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 190 139.7 -13204 15311 -28515 -28515 0.014248 0.014687 -0.00072385 528.11 2023-02-14 18:02:20,547 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.020438 Performance: 318.067 ns/day 0.075 hours/ns 36.813 steps/s 2023-02-14 18:02:21,083 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 200 138.77 -13533 15210 -28742 -28742 0.015506 0.015544 -0.00043812 565.84 2023-02-14 18:02:23,153 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020492 Performance: 318.687 ns/day 0.075 hours/ns 36.885 steps/s 2023-02-14 18:02:23,554 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 210 142.46 -13160 15614 -28774 -28774 0.016149 0.016687 -0.00049527 608.55 2023-02-14 18:02:25,721 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020429 Performance: 319.451 ns/day 0.075 hours/ns 36.974 steps/s 2023-02-14 18:02:26,346 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 220 141.82 -12943 15544 -28487 -28487 0.017268 0.016677 -0.00023811 628.84 2023-02-14 18:02:28,370 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.020312 Performance: 319.737 ns/day 0.075 hours/ns 37.007 steps/s 2023-02-14 18:02:28,832 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 230 141.56 -13007 15515 -28522 -28522 0.018025 0.01783 -0.00011429 664.1 2023-02-14 18:02:30,958 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.020242 Performance: 320.300 ns/day 0.075 hours/ns 37.072 steps/s 2023-02-14 18:02:31,268 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 240 138.5 -13274 15180 -28455 -28455 0.018344 0.01903 0 710.18 2023-02-14 18:02:33,571 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020496 Performance: 320.704 ns/day 0.075 hours/ns 37.119 steps/s 2023-02-14 18:02:34,174 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 250 140.1 -13087 15355 -28443 -28443 0.019049 0.020534 -0.00059051 742.42 2023-02-14 18:02:36,225 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020418 Performance: 320.887 ns/day 0.075 hours/ns 37.140 steps/s 2023-02-14 18:02:36,800 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 260 138.66 -13164 15197 -28361 -28361 0.019296 0.021668 -0.00053336 774.03 2023-02-14 18:02:38,857 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.020325 Performance: 321.154 ns/day 0.075 hours/ns 37.171 steps/s 2023-02-14 18:02:39,288 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 270 140.35 -13024 15382 -28407 -28407 0.020725 0.021487 -0.0012572 791.3 2023-02-14 18:02:41,472 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.020342 Performance: 321.474 ns/day 0.075 hours/ns 37.208 steps/s 2023-02-14 18:02:42,026 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 280 140.92 -12925 15445 -28370 -28370 0.021201 0.02082 -0.0021335 806.31 2023-02-14 18:02:44,104 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020479 Performance: 321.705 ns/day 0.075 hours/ns 37.234 steps/s 2023-02-14 18:02:44,624 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 290 139.44 -13507 15283 -28790 -28790 0.020592 0.021963 -0.0017811 820.48 2023-02-14 18:02:48,326 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.020379 Performance: 315.687 ns/day 0.076 hours/ns 36.538 steps/s 2023-02-14 18:02:49,046 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 300 141.1 -12879 15465 -28344 -28344 0.020268 0.022535 -0.0029525 867.93 2023-02-14 18:02:51,123 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020392 Performance: 315.463 ns/day 0.076 hours/ns 36.512 steps/s 2023-02-14 18:02:51,922 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 310 139.88 -13040 15331 -28372 -28372 0.020249 0.02303 -0.0032002 892.02 2023-02-14 18:02:54,128 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.020483 Performance: 314.509 ns/day 0.076 hours/ns 36.401 steps/s 2023-02-14 18:02:54,966 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 320 138.69 -13252 15200 -28453 -28453 0.019506 0.024754 -0.0027621 930.43 2023-02-14 18:02:56,989 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020263 Performance: 314.115 ns/day 0.076 hours/ns 36.356 steps/s 2023-02-14 18:02:58,730 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 330 140.32 -13093 15379 -28472 -28472 0.019411 0.026287 -0.0037335 937.38 2023-02-14 18:03:00,935 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.020278 Performance: 310.151 ns/day 0.077 hours/ns 35.897 steps/s 2023-02-14 18:03:02,521 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 340 139.25 -13225 15262 -28487 -28487 0.020858 0.027354 -0.0034573 957.4 2023-02-14 18:03:04,584 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.020336 Performance: 307.429 ns/day 0.078 hours/ns 35.582 steps/s 2023-02-14 18:03:05,289 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 350 141.82 -12974 15544 -28517 -28517 0.021335 0.026873 -0.0034335 984.25 2023-02-14 18:03:07,310 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020325 Performance: 307.686 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 18:03:08,092 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 360 141.55 -12914 15514 -28429 -28429 0.02122 0.028459 -0.0025144 998.97 2023-02-14 18:03:10,186 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020456 Performance: 307.486 ns/day 0.078 hours/ns 35.589 steps/s 2023-02-14 18:03:10,641 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 370 139.78 -13179 15320 -28499 -28499 0.023306 0.030059 -0.0028192 1039.2 2023-02-14 18:03:12,850 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.020456 Performance: 307.905 ns/day 0.078 hours/ns 35.637 steps/s 2023-02-14 18:03:13,286 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 380 141.27 -13168 15484 -28652 -28652 0.024154 0.029683 -0.0024573 1064.9 2023-02-14 18:03:15,587 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.020474 Performance: 308.101 ns/day 0.078 hours/ns 35.660 steps/s 2023-02-14 18:03:16,203 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 390 139.84 -13533 15326 -28859 -28859 0.024992 0.029297 -0.0027335 1081.9 2023-02-14 18:03:18,231 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020359 Performance: 308.541 ns/day 0.078 hours/ns 35.711 steps/s 2023-02-14 18:03:18,716 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 400 139.52 -13367 15292 -28659 -28659 0.026287 0.030249 -0.0030287 1110.6 2023-02-14 18:03:20,842 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.020255 Performance: 309.051 ns/day 0.078 hours/ns 35.770 steps/s 2023-02-14 18:03:21,434 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 410 139.67 -13368 15308 -28676 -28676 0.027106 0.031754 -0.004305 1135.9 2023-02-14 18:03:23,483 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020310 Performance: 309.457 ns/day 0.078 hours/ns 35.817 steps/s 2023-02-14 18:03:24,054 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 420 139.43 -13353 15281 -28634 -28634 0.028268 0.031135 -0.004305 1136.1 2023-02-14 18:03:26,080 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020314 Performance: 309.961 ns/day 0.077 hours/ns 35.875 steps/s 2023-02-14 18:03:26,526 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 430 139 -13382 15234 -28617 -28617 0.028992 0.032192 -0.0032383 1157.2 2023-02-14 18:03:28,712 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020375 Performance: 310.356 ns/day 0.077 hours/ns 35.921 steps/s 2023-02-14 18:03:29,267 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 440 138.74 -13171 15207 -28378 -28378 0.028192 0.033145 -0.0032573 1203.6 2023-02-14 18:03:31,292 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020329 Performance: 310.859 ns/day 0.077 hours/ns 35.979 steps/s 2023-02-14 18:03:31,813 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 450 141.72 -13038 15532 -28570 -28570 0.02863 0.032783 -0.0025144 1225 2023-02-14 18:03:33,874 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020328 Performance: 311.341 ns/day 0.077 hours/ns 36.035 steps/s 2023-02-14 18:03:34,468 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 460 138.31 -13538 15159 -28698 -28698 0.030345 0.033221 -0.0035621 1263.4 2023-02-14 18:03:36,495 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020460 Performance: 311.709 ns/day 0.077 hours/ns 36.077 steps/s 2023-02-14 18:03:37,117 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 470 139.93 -13244 15336 -28580 -28580 0.031535 0.034554 -0.0035431 1280.3 2023-02-14 18:03:39,148 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.020354 Performance: 311.988 ns/day 0.077 hours/ns 36.110 steps/s 2023-02-14 18:03:39,488 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 480 138.8 -13492 15213 -28705 -28705 0.030364 0.035116 -0.0017906 1327.8 2023-02-14 18:03:41,744 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020374 Performance: 312.386 ns/day 0.077 hours/ns 36.156 steps/s 2023-02-14 18:03:42,312 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 490 139.86 -13425 15329 -28754 -28754 0.031583 0.035716 -0.0003905 1338.6 2023-02-14 18:03:44,350 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.020370 Performance: 312.748 ns/day 0.077 hours/ns 36.198 steps/s 2023-02-14 18:03:44,683 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 500 141.79 -13137 15540 -28677 -28677 0.032821 0.037945 -0.00047622 1354.8 2023-02-14 18:03:46,945 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020286 Performance: 313.121 ns/day 0.077 hours/ns 36.241 steps/s 2023-02-14 18:03:47,842 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 510 138.61 -13786 15191 -28977 -28977 0.034669 0.038726 -0.00034288 1360.7 2023-02-14 18:03:49,972 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020305 Performance: 312.538 ns/day 0.077 hours/ns 36.173 steps/s 2023-02-14 18:03:50,519 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 520 139.87 -13487 15330 -28817 -28817 0.03604 0.038507 -0.00091434 1406.4 2023-02-14 18:03:52,581 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020361 Performance: 312.870 ns/day 0.077 hours/ns 36.212 steps/s 2023-02-14 18:03:53,191 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 530 140.63 -13413 15414 -28826 -28826 0.036954 0.038612 -0.0011524 1420.7 2023-02-14 18:03:55,245 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020444 Performance: 313.074 ns/day 0.077 hours/ns 36.235 steps/s 2023-02-14 18:03:55,723 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 540 139.64 -13567 15304 -28871 -28871 0.038688 0.04005 -0.0010191 1451.3 2023-02-14 18:03:57,899 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020497 Performance: 313.293 ns/day 0.077 hours/ns 36.261 steps/s 2023-02-14 18:03:58,237 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 550 141.26 -13145 15482 -28628 -28628 0.038364 0.041145 -0.0011429 1501.8 2023-02-14 18:04:00,488 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020368 Performance: 313.635 ns/day 0.077 hours/ns 36.300 steps/s 2023-02-14 18:04:01,048 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 560 140.26 -13631 15373 -29004 -29004 0.039507 0.041898 -0.0012572 1540.9 2023-02-14 18:04:03,091 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.020289 Performance: 313.938 ns/day 0.076 hours/ns 36.335 steps/s 2023-02-14 18:04:03,501 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 570 140.01 -13413 15346 -28759 -28759 0.040612 0.041431 -0.00030478 1571.7 2023-02-14 18:04:05,685 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020581 Performance: 314.250 ns/day 0.076 hours/ns 36.372 steps/s 2023-02-14 18:04:06,001 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 580 141.14 -13132 15469 -28601 -28601 0.038555 0.04186 -0.0013334 1604.6 2023-02-14 18:04:08,262 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.020554 Performance: 314.585 ns/day 0.076 hours/ns 36.410 steps/s 2023-02-14 18:04:08,737 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 590 140.29 -13496 15376 -28873 -28873 0.038555 0.042707 -0.0017144 1618.2 2023-02-14 18:04:10,871 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.020393 Performance: 314.846 ns/day 0.076 hours/ns 36.441 steps/s 2023-02-14 18:04:11,408 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 600 138.99 -13460 15234 -28694 -28694 0.03804 0.043907 -0.0017049 1641.2 2023-02-14 18:04:13,492 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020254 Performance: 315.078 ns/day 0.076 hours/ns 36.467 steps/s 2023-02-14 18:04:14,052 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 610 142.02 -13080 15566 -28646 -28646 0.038212 0.044974 -0.0013525 1667.2 2023-02-14 18:04:16,083 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020483 Performance: 315.359 ns/day 0.076 hours/ns 36.500 steps/s 2023-02-14 18:04:16,665 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 620 141.12 -13398 15467 -28865 -28865 0.037869 0.046174 -0.0014096 1697.6 2023-02-14 18:04:18,722 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020381 Performance: 315.543 ns/day 0.076 hours/ns 36.521 steps/s 2023-02-14 18:04:19,128 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 630 143.14 -13058 15688 -28747 -28747 0.037169 0.046288 -0.00025716 1736 2023-02-14 18:04:21,478 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.020484 Performance: 315.512 ns/day 0.076 hours/ns 36.518 steps/s 2023-02-14 18:04:22,097 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 640 139.51 -13583 15291 -28874 -28874 0.037221 0.047641 0.00017144 1748.4 2023-02-14 18:04:24,134 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.020394 Performance: 315.656 ns/day 0.076 hours/ns 36.534 steps/s 2023-02-14 18:04:24,621 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 650 139.93 -13411 15336 -28747 -28747 0.036116 0.049184 0.00091434 1798.6 2023-02-14 18:04:26,706 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.020381 Performance: 315.946 ns/day 0.076 hours/ns 36.568 steps/s 2023-02-14 18:04:27,203 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 660 140.03 -13371 15347 -28718 -28718 0.038859 0.049184 0.00030478 1794 2023-02-14 18:04:29,341 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020391 Performance: 316.118 ns/day 0.076 hours/ns 36.588 steps/s 2023-02-14 18:04:29,863 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 670 141.11 -13179 15466 -28645 -28645 0.039469 0.048584 0.0010858 1820.2 2023-02-14 18:04:32,032 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.021730 Performance: 316.189 ns/day 0.076 hours/ns 36.596 steps/s 2023-02-14 18:04:32,616 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 680 140.28 -13401 15375 -28776 -28776 0.040278 0.048784 -0.00083814 1850.8 2023-02-14 18:04:34,798 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.020384 Performance: 316.133 ns/day 0.076 hours/ns 36.590 steps/s 2023-02-14 18:04:35,398 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 690 139.12 -13444 15248 -28693 -28693 0.041107 0.049355 -0.0012286 1873.6 2023-02-14 18:04:37,420 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020230 Performance: 316.317 ns/day 0.076 hours/ns 36.611 steps/s 2023-02-14 18:04:37,873 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 700 139.09 -13423 15245 -28668 -28668 0.04206 0.049222 -0.0012191 1917.1 2023-02-14 18:04:40,126 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020443 Performance: 316.359 ns/day 0.076 hours/ns 36.616 steps/s 2023-02-14 18:04:40,698 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 710 139.54 -13644 15294 -28938 -28938 0.042288 0.049069 -0.00012382 1932.8 2023-02-14 18:04:42,741 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020295 Performance: 316.545 ns/day 0.076 hours/ns 36.637 steps/s 2023-02-14 18:04:43,300 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 720 138.89 -13466 15223 -28689 -28689 0.042231 0.049203 0.0015239 1974.7 2023-02-14 18:04:45,420 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.020480 Performance: 316.625 ns/day 0.076 hours/ns 36.646 steps/s 2023-02-14 18:04:46,043 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 730 139.4 -13394 15278 -28673 -28673 0.042555 0.049031 0.00053336 1995.8 2023-02-14 18:04:48,093 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020389 Performance: 316.712 ns/day 0.076 hours/ns 36.657 steps/s 2023-02-14 18:04:49,228 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 740 140.24 -13314 15371 -28685 -28685 0.04446 0.049298 -0.001562 2020.7 2023-02-14 18:04:51,258 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020504 Performance: 316.038 ns/day 0.076 hours/ns 36.579 steps/s 2023-02-14 18:04:51,596 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 750 137.12 -13591 15029 -28619 -28619 0.044441 0.048936 -0.0022287 2071.2 2023-02-14 18:04:54,073 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020426 Performance: 315.915 ns/day 0.076 hours/ns 36.564 steps/s 2023-02-14 18:04:54,618 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 760 140.6 -13298 15410 -28709 -28709 0.045907 0.049412 -0.0020573 2112.6 2023-02-14 18:04:56,741 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.020382 Performance: 316.014 ns/day 0.076 hours/ns 36.576 steps/s 2023-02-14 18:04:57,334 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 770 140.7 -13160 15421 -28581 -28581 0.047241 0.051165 -0.0013715 2109.6 2023-02-14 18:04:59,458 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.020514 Performance: 316.041 ns/day 0.076 hours/ns 36.579 steps/s 2023-02-14 18:04:59,921 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 780 140.04 -13217 15348 -28565 -28565 0.046022 0.051946 -0.0012572 2150.6 2023-02-14 18:05:02,308 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020433 Performance: 315.870 ns/day 0.076 hours/ns 36.559 steps/s 2023-02-14 18:05:03,300 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 790 141.24 -13491 15480 -28971 -28971 0.046307 0.05247 -0.0010763 2158.5 2023-02-14 18:05:05,323 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.020359 Performance: 315.467 ns/day 0.076 hours/ns 36.512 steps/s 2023-02-14 18:05:06,058 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 800 140.49 -13371 15398 -28769 -28769 0.045564 0.054251 -0.0016763 2189.4 2023-02-14 18:05:08,083 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020405 Performance: 315.438 ns/day 0.076 hours/ns 36.509 steps/s 2023-02-14 18:05:08,763 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 810 141.54 -13325 15513 -28838 -28838 0.047831 0.055194 -0.00038097 2203.5 2023-02-14 18:05:11,059 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.020308 Performance: 315.104 ns/day 0.076 hours/ns 36.470 steps/s 2023-02-14 18:05:11,559 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 820 141.77 -13216 15538 -28754 -28754 0.048174 0.055355 -0.0010953 2231.5 2023-02-14 18:05:13,874 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020530 Performance: 315.004 ns/day 0.076 hours/ns 36.459 steps/s 2023-02-14 18:05:14,832 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 830 141.05 -13183 15459 -28642 -28642 0.049336 0.05387 -0.00019049 2273.4 2023-02-14 18:05:16,907 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020359 Performance: 314.607 ns/day 0.076 hours/ns 36.413 steps/s 2023-02-14 18:05:17,611 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 840 142.37 -13000 15604 -28605 -28605 0.049498 0.054403 -0.0012191 2287.6 2023-02-14 18:05:19,703 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.020461 Performance: 314.541 ns/day 0.076 hours/ns 36.405 steps/s 2023-02-14 18:05:20,295 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 850 139.88 -13386 15331 -28718 -28718 0.050974 0.056003 -0.0019715 2323.4 2023-02-14 18:05:22,494 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020349 Performance: 314.481 ns/day 0.076 hours/ns 36.398 steps/s 2023-02-14 18:05:23,286 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 860 138.35 -13340 15163 -28503 -28503 0.053965 0.057375 -0.0026287 2352.8 2023-02-14 18:05:25,313 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.020341 Performance: 314.388 ns/day 0.076 hours/ns 36.387 steps/s 2023-02-14 18:05:25,815 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 870 140.07 -13108 15352 -28460 -28460 0.055984 0.057984 -0.0034716 2391.3 2023-02-14 18:05:27,991 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020622 Performance: 314.479 ns/day 0.076 hours/ns 36.398 steps/s 2023-02-14 18:05:28,650 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 880 139.8 -13226 15322 -28548 -28548 0.055965 0.058365 -0.0037335 2401.6 2023-02-14 18:05:30,677 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.020450 Performance: 314.558 ns/day 0.076 hours/ns 36.407 steps/s 2023-02-14 18:05:31,235 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 890 141.93 -12960 15556 -28516 -28516 0.056841 0.058632 -0.0040383 2429.1 2023-02-14 18:05:33,337 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.020391 Performance: 314.668 ns/day 0.076 hours/ns 36.420 steps/s 2023-02-14 18:05:34,238 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 900 138.54 -13366 15184 -28550 -28550 0.05806 0.059918 -0.0033526 2442.3 2023-02-14 18:05:36,260 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020340 Performance: 314.445 ns/day 0.076 hours/ns 36.394 steps/s 2023-02-14 18:05:36,918 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 910 138.26 -13609 15154 -28763 -28763 0.057127 0.061242 -0.0041812 2470.4 2023-02-14 18:05:38,941 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020250 Performance: 314.528 ns/day 0.076 hours/ns 36.404 steps/s 2023-02-14 18:05:39,466 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 920 140.39 -13230 15386 -28616 -28616 0.058099 0.062023 -0.0044574 2488 2023-02-14 18:05:41,596 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020376 Performance: 314.642 ns/day 0.076 hours/ns 36.417 steps/s 2023-02-14 18:05:42,344 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 930 141.16 -13243 15471 -28714 -28714 0.05846 0.062727 -0.0059527 2511.1 2023-02-14 18:05:44,367 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020361 Performance: 314.611 ns/day 0.076 hours/ns 36.413 steps/s 2023-02-14 18:05:44,921 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 940 141.66 -13511 15526 -29037 -29037 0.060746 0.06367 -0.0052193 2540.4 2023-02-14 18:05:47,068 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020337 Performance: 314.665 ns/day 0.076 hours/ns 36.420 steps/s 2023-02-14 18:05:47,577 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 950 141.89 -13280 15552 -28831 -28831 0.062151 0.065375 -0.0063242 2573.1 2023-02-14 18:05:49,732 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020356 Performance: 314.763 ns/day 0.076 hours/ns 36.431 steps/s 2023-02-14 18:05:50,335 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 960 139.98 -13414 15342 -28756 -28756 0.06168 0.066023 -0.0073337 2594.6 2023-02-14 18:05:52,382 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020362 Performance: 314.875 ns/day 0.076 hours/ns 36.444 steps/s 2023-02-14 18:05:52,993 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 970 139.72 -13507 15313 -28820 -28820 0.063356 0.067442 -0.0080005 2627 2023-02-14 18:05:55,013 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020474 Performance: 315.008 ns/day 0.076 hours/ns 36.459 steps/s 2023-02-14 18:05:55,582 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 980 140.99 -13399 15453 -28853 -28853 0.063432 0.069052 -0.0088957 2653.4 2023-02-14 18:05:57,619 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020487 Performance: 315.167 ns/day 0.076 hours/ns 36.478 steps/s 2023-02-14 18:05:58,062 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 990 140.86 -13036 15439 -28475 -28475 0.064308 0.069385 -0.010115 2671.4 2023-02-14 18:06:00,167 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.020344 Performance: 315.389 ns/day 0.076 hours/ns 36.503 steps/s 2023-02-14 18:06:00,648 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 138.01 -13631 15126 -28757 -28757 0.06507 0.071223 -0.010667 2711.4 2023-02-14 18:06:02,805 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.020341 Performance: 315.505 ns/day 0.076 hours/ns 36.517 steps/s 2023-02-14 18:06:03,402 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 142.13 -12967 15578 -28544 -28544 0.064537 0.070385 -0.010362 2747.7 2023-02-14 18:06:05,421 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020439 Performance: 315.643 ns/day 0.076 hours/ns 36.533 steps/s 2023-02-14 18:06:05,997 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10200 1020 141.62 -12989 15521 -28511 -28511 0.064518 0.06928 -0.010162 2780 2023-02-14 18:06:08,042 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.020564 Performance: 315.773 ns/day 0.076 hours/ns 36.548 steps/s 2023-02-14 18:06:08,465 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 137.86 -13411 15109 -28520 -28520 0.06597 0.069852 -0.0098482 2807 2023-02-14 18:06:10,645 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020622 Performance: 315.921 ns/day 0.076 hours/ns 36.565 steps/s 2023-02-14 18:06:11,246 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 142.34 -13013 15601 -28614 -28614 0.067013 0.071185 -0.011086 2829.6 2023-02-14 18:06:13,311 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020383 Performance: 315.997 ns/day 0.076 hours/ns 36.574 steps/s 2023-02-14 18:06:13,999 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 141.19 -13280 15475 -28754 -28754 0.066842 0.070861 -0.0098863 2845.6 2023-02-14 18:06:16,102 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020387 Performance: 315.935 ns/day 0.076 hours/ns 36.567 steps/s 2023-02-14 18:06:16,579 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 137.5 -13727 15070 -28797 -28797 0.067166 0.072947 -0.0099815 2897.4 2023-02-14 18:06:18,675 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020422 Performance: 316.110 ns/day 0.076 hours/ns 36.587 steps/s 2023-02-14 18:06:19,228 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 138.21 -13578 15148 -28725 -28725 0.069471 0.07288 -0.009791 2899.3 2023-02-14 18:06:21,267 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020364 Performance: 316.260 ns/day 0.076 hours/ns 36.604 steps/s 2023-02-14 18:06:21,743 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 141.01 -13126 15455 -28581 -28581 0.069775 0.072576 -0.0094862 2971.3 2023-02-14 18:06:23,905 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020540 Performance: 316.361 ns/day 0.076 hours/ns 36.616 steps/s 2023-02-14 18:06:24,474 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 141.4 -13112 15497 -28610 -28610 0.068985 0.072233 -0.0099815 2973.6 2023-02-14 18:06:26,492 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020266 Performance: 316.513 ns/day 0.076 hours/ns 36.633 steps/s 2023-02-14 18:06:26,905 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 141.38 -13090 15496 -28586 -28586 0.070023 0.073528 -0.010677 2998 2023-02-14 18:06:29,049 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020210 Performance: 316.693 ns/day 0.076 hours/ns 36.654 steps/s 2023-02-14 18:06:29,499 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 141.41 -13211 15498 -28710 -28710 0.070937 0.073861 -0.010253 3023.8 2023-02-14 18:06:31,664 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020316 Performance: 316.810 ns/day 0.076 hours/ns 36.668 steps/s 2023-02-14 18:06:32,273 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 141.31 -13210 15487 -28697 -28697 0.07128 0.072328 -0.0098291 3069.6 2023-02-14 18:06:34,330 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020281 Performance: 316.873 ns/day 0.076 hours/ns 36.675 steps/s 2023-02-14 18:06:34,658 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 137.24 -13639 15041 -28680 -28680 0.072461 0.072461 -0.0095624 3095.2 2023-02-14 18:06:36,902 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.020447 Performance: 317.031 ns/day 0.076 hours/ns 36.693 steps/s 2023-02-14 18:06:37,458 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 139.98 -13400 15342 -28742 -28742 0.073509 0.07338 -0.009791 3114.9 2023-02-14 18:06:39,538 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.020392 Performance: 317.121 ns/day 0.076 hours/ns 36.704 steps/s 2023-02-14 18:06:40,188 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 138.79 -13435 15211 -28646 -28646 0.073718 0.075002 -0.0088195 3141.7 2023-02-14 18:06:42,224 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020280 Performance: 317.160 ns/day 0.076 hours/ns 36.708 steps/s 2023-02-14 18:06:42,854 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 140.15 -13321 15361 -28682 -28682 0.075357 0.076595 -0.008991 3167.9 2023-02-14 18:06:44,895 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.020438 Performance: 317.212 ns/day 0.076 hours/ns 36.714 steps/s 2023-02-14 18:06:45,241 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 138.44 -13468 15173 -28641 -28641 0.074861 0.076119 -0.0093958 3191.4 2023-02-14 18:06:47,485 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020418 Performance: 317.345 ns/day 0.076 hours/ns 36.730 steps/s 2023-02-14 18:06:47,924 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 141.6 -12993 15519 -28512 -28512 0.074861 0.077547 -0.0092577 3243.8 2023-02-14 18:06:50,090 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.020329 Performance: 317.460 ns/day 0.076 hours/ns 36.743 steps/s 2023-02-14 18:06:50,575 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 139.97 -13064 15341 -28405 -28405 0.075033 0.078366 -0.0089338 3248.3 2023-02-14 18:06:52,733 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020501 Performance: 317.537 ns/day 0.076 hours/ns 36.752 steps/s 2023-02-14 18:06:53,242 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 139.66 -13230 15307 -28537 -28537 0.075585 0.079014 -0.0084195 3303.1 2023-02-14 18:06:55,503 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020440 Performance: 317.489 ns/day 0.076 hours/ns 36.746 steps/s 2023-02-14 18:06:55,928 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 138.76 -13497 15208 -28706 -28706 0.0761 0.078176 -0.0080005 3335.3 2023-02-14 18:06:58,261 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020349 Performance: 317.454 ns/day 0.076 hours/ns 36.742 steps/s 2023-02-14 18:06:59,169 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 138.93 -13219 15227 -28447 -28447 0.077985 0.079185 -0.0086481 3344 2023-02-14 18:07:01,221 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020306 Performance: 317.228 ns/day 0.076 hours/ns 36.716 steps/s 2023-02-14 18:07:01,664 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 142.75 -12946 15646 -28592 -28592 0.077852 0.0793 -0.0085338 3385.1 2023-02-14 18:07:04,062 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020418 Performance: 317.118 ns/day 0.076 hours/ns 36.703 steps/s 2023-02-14 18:07:07,381 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 139.1 -13183 15246 -28429 -28429 0.078519 0.07989 -0.0090529 3387.9 2023-02-14 18:07:09,646 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020463 Performance: 314.478 ns/day 0.076 hours/ns 36.398 steps/s 2023-02-14 18:07:12,371 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 1250 139.5 -13204 15289 -28494 -28494 0.078576 0.080838 -0.0093339 3387.7 2023-02-14 18:07:14,423 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.020327 Performance: 312.645 ns/day 0.077 hours/ns 36.186 steps/s 2023-02-14 18:07:15,190 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 138.92 -13343 15226 -28569 -28569 0.077271 0.080347 -0.010001 3442.5 2023-02-14 18:07:17,279 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020410 Performance: 312.562 ns/day 0.077 hours/ns 36.176 steps/s 2023-02-14 18:07:17,831 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 140.54 -13069 15404 -28473 -28473 0.078062 0.081586 -0.01002 3473.5 2023-02-14 18:07:19,890 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020333 Performance: 312.698 ns/day 0.077 hours/ns 36.192 steps/s 2023-02-14 18:07:20,472 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 140.57 -13005 15407 -28412 -28412 0.078433 0.082519 -0.0099815 3503.7 2023-02-14 18:07:22,524 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.020409 Performance: 312.811 ns/day 0.077 hours/ns 36.205 steps/s 2023-02-14 18:07:22,891 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 140.18 -13122 15364 -28486 -28486 0.078976 0.083281 -0.0085052 3534.8 2023-02-14 18:07:25,164 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020507 Performance: 312.917 ns/day 0.077 hours/ns 36.217 steps/s 2023-02-14 18:07:25,630 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 141.06 -13115 15460 -28575 -28575 0.0805 0.084652 -0.0085338 3566.5 2023-02-14 18:07:27,789 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020506 Performance: 313.036 ns/day 0.077 hours/ns 36.231 steps/s 2023-02-14 18:07:28,256 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 140.52 -13144 15401 -28544 -28544 0.081947 0.083548 -0.0077528 3582 2023-02-14 18:07:30,382 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.020297 Performance: 313.179 ns/day 0.077 hours/ns 36.248 steps/s 2023-02-14 18:07:30,802 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 140 -13141 15344 -28486 -28486 0.083548 0.085795 -0.0087433 3624.7 2023-02-14 18:07:33,014 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.020488 Performance: 313.288 ns/day 0.077 hours/ns 36.260 steps/s 2023-02-14 18:07:33,574 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 138.71 -13312 15202 -28514 -28514 0.084576 0.085586 -0.0091053 3644.3 2023-02-14 18:07:35,636 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.020433 Performance: 313.403 ns/day 0.077 hours/ns 36.273 steps/s 2023-02-14 18:07:36,150 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 142.56 -13015 15625 -28639 -28639 0.085624 0.08591 -0.010286 3672.4 2023-02-14 18:07:38,236 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.020480 Performance: 313.535 ns/day 0.077 hours/ns 36.289 steps/s 2023-02-14 18:07:38,558 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 140.86 -13103 15438 -28541 -28541 0.085719 0.085491 -0.01016 3701.7 2023-02-14 18:07:40,828 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020470 Performance: 313.672 ns/day 0.077 hours/ns 36.305 steps/s 2023-02-14 18:07:41,431 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 139.26 -13340 15263 -28604 -28604 0.086957 0.086062 -0.011158 3704.7 2023-02-14 18:07:43,475 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020425 Performance: 313.761 ns/day 0.076 hours/ns 36.315 steps/s 2023-02-14 18:07:44,079 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 140.92 -13267 15445 -28712 -28712 0.086214 0.088005 -0.011239 3746.2 2023-02-14 18:07:46,102 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.020280 Performance: 313.865 ns/day 0.076 hours/ns 36.327 steps/s 2023-02-14 18:07:46,692 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 139.06 -13279 15241 -28521 -28521 0.086938 0.088595 -0.011886 3798.8 2023-02-14 18:07:48,728 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020355 Performance: 313.970 ns/day 0.076 hours/ns 36.339 steps/s 2023-02-14 18:07:49,277 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 142.83 -13095 15655 -28749 -28749 0.087967 0.089453 -0.010591 3825.4 2023-02-14 18:07:51,313 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020423 Performance: 314.106 ns/day 0.076 hours/ns 36.355 steps/s 2023-02-14 18:07:51,653 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 140.58 -13131 15407 -28538 -28538 0.088805 0.090177 -0.01222 3837.3 2023-02-14 18:07:53,970 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.020351 Performance: 314.181 ns/day 0.076 hours/ns 36.364 steps/s 2023-02-14 18:07:54,788 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 141.18 -13043 15474 -28517 -28517 0.088367 0.091567 -0.012458 3898.9 2023-02-14 18:07:56,814 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020370 Performance: 314.106 ns/day 0.076 hours/ns 36.355 steps/s 2023-02-14 18:07:57,158 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 140.68 -12995 15419 -28414 -28414 0.090805 0.093072 -0.012877 3938.5 2023-02-14 18:07:59,403 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020360 Performance: 314.235 ns/day 0.076 hours/ns 36.370 steps/s 2023-02-14 18:07:59,962 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 1430 139.85 -13359 15328 -28687 -28687 0.091986 0.094062 -0.012115 3939.7 2023-02-14 18:08:02,003 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.021680 Performance: 314.353 ns/day 0.076 hours/ns 36.384 steps/s 2023-02-14 18:08:02,603 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 139.98 -12971 15342 -28312 -28312 0.091719 0.095434 -0.011734 4002.1 2023-02-14 18:08:04,634 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020568 Performance: 314.447 ns/day 0.076 hours/ns 36.394 steps/s 2023-02-14 18:08:05,237 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 140.46 -13471 15395 -28866 -28866 0.092015 0.09551 -0.011886 4012.1 2023-02-14 18:08:07,273 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.020502 Performance: 314.532 ns/day 0.076 hours/ns 36.404 steps/s 2023-02-14 18:08:07,668 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 141.22 -13427 15478 -28905 -28905 0.093415 0.098196 -0.013353 4033.3 2023-02-14 18:08:09,860 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020433 Performance: 314.657 ns/day 0.076 hours/ns 36.419 steps/s 2023-02-14 18:08:10,455 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 140.71 -13153 15422 -28575 -28575 0.0929 0.099053 -0.01337 4090.3 2023-02-14 18:08:12,497 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020359 Performance: 314.741 ns/day 0.076 hours/ns 36.428 steps/s 2023-02-14 18:08:13,001 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 140.77 -13050 15429 -28479 -28479 0.094081 0.099548 -0.014267 4134.9 2023-02-14 18:08:15,128 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020379 Performance: 314.828 ns/day 0.076 hours/ns 36.438 steps/s 2023-02-14 18:08:15,685 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 138.44 -13332 15174 -28506 -28506 0.093948 0.099815 -0.015039 4141 2023-02-14 18:08:17,749 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.020297 Performance: 314.923 ns/day 0.076 hours/ns 36.449 steps/s 2023-02-14 18:08:18,356 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 139.09 -13474 15245 -28719 -28719 0.09532 0.10096 -0.014896 4170.3 2023-02-14 18:08:20,379 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020403 Performance: 315.009 ns/day 0.076 hours/ns 36.459 steps/s 2023-02-14 18:08:20,876 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 141.57 -13092 15517 -28609 -28609 0.096539 0.10115 -0.014744 4192.9 2023-02-14 18:08:23,076 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.020512 Performance: 315.044 ns/day 0.076 hours/ns 36.463 steps/s 2023-02-14 18:08:23,658 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 139.34 -13112 15272 -28384 -28384 0.096615 0.10126 -0.015113 4237.3 2023-02-14 18:08:25,702 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.020493 Performance: 315.131 ns/day 0.076 hours/ns 36.474 steps/s 2023-02-14 18:08:26,299 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 141.29 -13101 15485 -28586 -28586 0.097453 0.10142 -0.015277 4253.6 2023-02-14 18:08:28,321 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020325 Performance: 315.223 ns/day 0.076 hours/ns 36.484 steps/s 2023-02-14 18:08:28,801 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 141.88 -13056 15551 -28606 -28606 0.09692 0.10132 -0.015563 4246.5 2023-02-14 18:08:30,958 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020469 Performance: 315.300 ns/day 0.076 hours/ns 36.493 steps/s 2023-02-14 18:08:31,488 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 140.55 -13054 15405 -28459 -28459 0.097948 0.10262 -0.014629 4293.3 2023-02-14 18:08:33,550 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.020472 Performance: 315.410 ns/day 0.076 hours/ns 36.506 steps/s 2023-02-14 18:08:34,161 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 139.48 -13266 15287 -28553 -28553 0.099758 0.10186 -0.014401 4320.7 2023-02-14 18:08:36,186 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020429 Performance: 315.485 ns/day 0.076 hours/ns 36.514 steps/s 2023-02-14 18:08:36,541 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 136.14 -13638 14921 -28559 -28559 0.10149 0.10212 -0.014363 4370 2023-02-14 18:08:38,798 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020332 Performance: 315.577 ns/day 0.076 hours/ns 36.525 steps/s 2023-02-14 18:08:39,437 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 140 -13226 15344 -28570 -28570 0.10376 0.10374 -0.015163 4389.2 2023-02-14 18:08:41,464 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.020397 Performance: 315.629 ns/day 0.076 hours/ns 36.531 steps/s 2023-02-14 18:08:42,040 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 141.99 -13124 15562 -28687 -28687 0.1037 0.10547 -0.015296 4432.5 2023-02-14 18:08:44,065 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.020444 Performance: 315.728 ns/day 0.076 hours/ns 36.543 steps/s 2023-02-14 18:08:44,653 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 139.58 -13265 15298 -28562 -28562 0.1053 0.10675 -0.015068 4457.7 2023-02-14 18:08:46,679 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020597 Performance: 315.816 ns/day 0.076 hours/ns 36.553 steps/s 2023-02-14 18:08:47,197 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 138.74 -13316 15206 -28522 -28522 0.10591 0.10755 -0.014496 4508.7 2023-02-14 18:08:49,294 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020324 Performance: 315.902 ns/day 0.076 hours/ns 36.563 steps/s 2023-02-14 18:08:49,760 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16200 1620 139.81 -13301 15323 -28624 -28624 0.10641 0.10907 -0.014829 4527.5 2023-02-14 18:08:51,903 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.021814 Performance: 315.991 ns/day 0.076 hours/ns 36.573 steps/s 2023-02-14 18:08:52,484 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 138.96 -13539 15230 -28770 -28770 0.10603 0.10923 -0.014372 4546.8 2023-02-14 18:08:54,714 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020439 Performance: 315.937 ns/day 0.076 hours/ns 36.567 steps/s 2023-02-14 18:08:56,475 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 139.4 -13187 15279 -28466 -28466 0.10656 0.11149 -0.015544 4595.4 2023-02-14 18:08:58,512 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020381 Performance: 315.194 ns/day 0.076 hours/ns 36.481 steps/s 2023-02-14 18:08:58,978 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 141.08 -13018 15462 -28481 -28481 0.10782 0.11132 -0.016249 4636.4 2023-02-14 18:09:01,135 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020416 Performance: 315.276 ns/day 0.076 hours/ns 36.490 steps/s 2023-02-14 18:09:01,542 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 140.76 -13070 15427 -28497 -28497 0.10928 0.11096 -0.016649 4646.2 2023-02-14 18:09:03,741 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.020382 Performance: 315.369 ns/day 0.076 hours/ns 36.501 steps/s 2023-02-14 18:09:04,524 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 140.16 -13247 15361 -28608 -28608 0.11163 0.11117 -0.016191 4694.2 2023-02-14 18:09:06,566 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.020521 Performance: 315.310 ns/day 0.076 hours/ns 36.494 steps/s 2023-02-14 18:09:07,191 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 140.38 -13188 15386 -28574 -28574 0.1138 0.11425 -0.016315 4699.1 2023-02-14 18:09:09,222 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020488 Performance: 315.368 ns/day 0.076 hours/ns 36.501 steps/s 2023-02-14 18:09:09,880 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 137.13 -13630 15029 -28660 -28660 0.11406 0.11403 -0.016534 4737.7 2023-02-14 18:09:12,104 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.021614 Performance: 315.271 ns/day 0.076 hours/ns 36.490 steps/s 2023-02-14 18:09:12,698 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 138.52 -13512 15182 -28694 -28694 0.11427 0.11368 -0.017411 4757.8 2023-02-14 18:09:14,718 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.020299 Performance: 315.356 ns/day 0.076 hours/ns 36.500 steps/s 2023-02-14 18:09:15,190 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 141.09 -13107 15463 -28571 -28571 0.11453 0.1138 -0.017582 4784.7 2023-02-14 18:09:17,352 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020362 Performance: 315.427 ns/day 0.076 hours/ns 36.508 steps/s 2023-02-14 18:09:18,193 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 141.6 -13117 15519 -28636 -28636 0.11452 0.11552 -0.018182 4808.8 2023-02-14 18:09:20,263 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.020479 Performance: 315.313 ns/day 0.076 hours/ns 36.495 steps/s 2023-02-14 18:09:23,330 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 140.31 -13088 15378 -28466 -28466 0.11483 0.11633 -0.018287 4893.1 2023-02-14 18:09:25,652 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.020505 Performance: 313.571 ns/day 0.077 hours/ns 36.293 steps/s 2023-02-14 18:09:26,012 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17400 1740 142.02 -13123 15566 -28689 -28689 0.11582 0.11772 -0.019734 4879.5 2023-02-14 18:09:28,263 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.020270 Performance: 313.665 ns/day 0.077 hours/ns 36.304 steps/s 2023-02-14 18:09:28,804 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 140.73 -13244 15424 -28668 -28668 0.11613 0.11776 -0.020277 4905.4 2023-02-14 18:09:30,944 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020423 Performance: 313.712 ns/day 0.077 hours/ns 36.309 steps/s 2023-02-14 18:09:31,548 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 138.36 -13340 15165 -28505 -28505 0.11357 0.11784 -0.01943 4931.2 2023-02-14 18:09:33,595 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020445 Performance: 313.778 ns/day 0.076 hours/ns 36.317 steps/s 2023-02-14 18:09:33,962 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 138.7 -13499 15202 -28701 -28701 0.11438 0.12024 -0.020411 4950.9 2023-02-14 18:09:36,230 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020497 Performance: 313.855 ns/day 0.076 hours/ns 36.326 steps/s 2023-02-14 18:09:36,683 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17800 1780 141.39 -12896 15497 -28393 -28393 0.11521 0.12221 -0.02103 5006.7 2023-02-14 18:09:38,872 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.020381 Performance: 313.925 ns/day 0.076 hours/ns 36.334 steps/s 2023-02-14 18:09:39,242 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 138.65 -13638 15196 -28834 -28834 0.11505 0.12321 -0.021163 5015.7 2023-02-14 18:09:41,517 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.020505 Performance: 313.993 ns/day 0.076 hours/ns 36.342 steps/s 2023-02-14 18:09:42,103 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 137.73 -13567 15096 -28663 -28663 0.11414 0.12365 -0.021696 5055.1 2023-02-14 18:09:44,128 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.020326 Performance: 314.082 ns/day 0.076 hours/ns 36.352 steps/s 2023-02-14 18:09:44,738 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 139.66 -13313 15307 -28621 -28621 0.11523 0.12422 -0.022287 5077.7 2023-02-14 18:09:46,760 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.020379 Performance: 314.157 ns/day 0.076 hours/ns 36.361 steps/s 2023-02-14 18:09:47,266 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 138.6 -13510 15191 -28701 -28701 0.11646 0.125 -0.022192 5094.6 2023-02-14 18:09:49,408 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020538 Performance: 314.220 ns/day 0.076 hours/ns 36.368 steps/s 2023-02-14 18:09:49,795 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 141.39 -13132 15496 -28628 -28628 0.11532 0.12484 -0.022668 5135.6 2023-02-14 18:09:52,083 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.021834 Performance: 314.266 ns/day 0.076 hours/ns 36.373 steps/s 2023-02-14 18:09:52,641 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 139.98 -13568 15342 -28909 -28909 0.11568 0.12584 -0.023325 5146 2023-02-14 18:09:54,729 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020350 Performance: 314.331 ns/day 0.076 hours/ns 36.381 steps/s 2023-02-14 18:09:55,346 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 140.96 -13404 15450 -28853 -28853 0.11745 0.12686 -0.022858 5180.8 2023-02-14 18:09:57,388 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.020436 Performance: 314.386 ns/day 0.076 hours/ns 36.387 steps/s 2023-02-14 18:09:57,895 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 140.07 -13421 15352 -28773 -28773 0.11795 0.12797 -0.022573 5190.1 2023-02-14 18:10:00,052 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.020454 Performance: 314.437 ns/day 0.076 hours/ns 36.393 steps/s 2023-02-14 18:10:00,426 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18700 1870 138.91 -13412 15225 -28637 -28637 0.11997 0.12856 -0.021373 5236.9 2023-02-14 18:10:02,720 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.020278 Performance: 314.486 ns/day 0.076 hours/ns 36.399 steps/s 2023-02-14 18:10:03,219 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 141.17 -13252 15473 -28724 -28724 0.12013 0.12913 -0.021792 5280.6 2023-02-14 18:10:05,417 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.020364 Performance: 314.516 ns/day 0.076 hours/ns 36.402 steps/s 2023-02-14 18:10:06,028 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 139.27 -13392 15264 -28656 -28656 0.12132 0.12961 -0.022554 5272.9 2023-02-14 18:10:08,107 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.020286 Performance: 314.551 ns/day 0.076 hours/ns 36.406 steps/s 2023-02-14 18:10:08,608 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 140.12 -13184 15357 -28541 -28541 0.12101 0.13193 -0.022935 5294.9 2023-02-14 18:10:10,802 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.020414 Performance: 314.582 ns/day 0.076 hours/ns 36.410 steps/s 2023-02-14 18:10:11,288 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 137.35 -13630 15053 -28683 -28683 0.1215 0.13266 -0.023697 5333.2 2023-02-14 18:10:13,441 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.020396 Performance: 314.646 ns/day 0.076 hours/ns 36.417 steps/s 2023-02-14 18:10:14,037 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 139.9 -13104 15333 -28437 -28437 0.12142 0.13389 -0.024078 5366.1 2023-02-14 18:10:16,134 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.020486 Performance: 314.677 ns/day 0.076 hours/ns 36.421 steps/s 2023-02-14 18:10:16,760 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 140.25 -13059 15371 -28430 -28430 0.12229 0.13364 -0.025068 5396 2023-02-14 18:10:18,787 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020432 Performance: 314.732 ns/day 0.076 hours/ns 36.427 steps/s 2023-02-14 18:10:19,307 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 139.32 -13218 15269 -28487 -28487 0.12374 0.13429 -0.02564 5435.4 2023-02-14 18:10:21,429 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.020419 Performance: 314.792 ns/day 0.076 hours/ns 36.434 steps/s 2023-02-14 18:10:22,037 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 143.82 -12889 15763 -28652 -28652 0.1234 0.13608 -0.025601 5446.7 2023-02-14 18:10:24,190 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.021434 Performance: 314.783 ns/day 0.076 hours/ns 36.433 steps/s 2023-02-14 18:10:24,819 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 139.28 -13205 15265 -28471 -28471 0.12389 0.13673 -0.024916 5485.7 2023-02-14 18:10:27,044 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.022239 Performance: 314.719 ns/day 0.076 hours/ns 36.426 steps/s 2023-02-14 18:10:27,661 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19700 1970 142.13 -13009 15577 -28587 -28587 0.12456 0.13715 -0.023468 5523.4 2023-02-14 18:10:29,952 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.022280 Performance: 314.625 ns/day 0.076 hours/ns 36.415 steps/s 2023-02-14 18:10:30,556 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 141 -13117 15454 -28571 -28571 0.12549 0.13675 -0.02303 5536.2 2023-02-14 18:10:32,894 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.022138 Performance: 314.513 ns/day 0.076 hours/ns 36.402 steps/s 2023-02-14 18:10:33,542 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 139.73 -13381 15315 -28696 -28696 0.125 0.13822 -0.023582 5548.4 2023-02-14 18:10:35,751 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.022152 Performance: 314.449 ns/day 0.076 hours/ns 36.395 steps/s 2023-02-14 18:10:36,328 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 138.41 -13431 15170 -28601 -28601 0.12576 0.13864 -0.024478 5581.2 2023-02-14 18:10:38,672 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.022439 Performance: 314.351 ns/day 0.076 hours/ns 36.383 steps/s 2023-02-14 18:10:39,227 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 139.07 -13354 15242 -28596 -28596 0.12694 0.13875 -0.02423 5580.1 2023-02-14 18:10:41,570 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.022246 Performance: 314.266 ns/day 0.076 hours/ns 36.373 steps/s 2023-02-14 18:10:42,294 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 139.9 -13303 15333 -28636 -28636 0.12742 0.13923 -0.024344 5616.1 2023-02-14 18:10:44,511 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.022354 Performance: 314.159 ns/day 0.076 hours/ns 36.361 steps/s 2023-02-14 18:10:44,915 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 141.25 -12981 15482 -28463 -28463 0.129 0.13989 -0.024839 5642.4 2023-02-14 18:10:47,359 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.022270 Performance: 314.104 ns/day 0.076 hours/ns 36.355 steps/s 2023-02-14 18:10:48,035 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 140.23 -13154 15369 -28524 -28524 0.13001 0.13902 -0.024154 5681.1 2023-02-14 18:10:50,245 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.022332 Performance: 314.029 ns/day 0.076 hours/ns 36.346 steps/s 2023-02-14 18:10:50,856 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 139.44 -13354 15283 -28637 -28637 0.12949 0.13987 -0.024192 5719.7 2023-02-14 18:10:53,096 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.022192 Performance: 313.973 ns/day 0.076 hours/ns 36.340 steps/s 2023-02-14 18:10:53,528 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 142.3 -13118 15596 -28714 -28714 0.12991 0.14012 -0.024973 5743.1 2023-02-14 18:10:55,798 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.020316 Performance: 314.001 ns/day 0.076 hours/ns 36.343 steps/s 2023-02-14 18:10:56,265 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 140.21 -13269 15367 -28636 -28636 0.13132 0.14043 -0.025449 5756.1 2023-02-14 18:10:58,448 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.020483 Performance: 314.057 ns/day 0.076 hours/ns 36.349 steps/s 2023-02-14 18:10:59,144 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 141.67 -13078 15527 -28605 -28605 0.13166 0.1405 -0.024154 5779.4 2023-02-14 18:11:01,164 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.020383 Performance: 314.076 ns/day 0.076 hours/ns 36.351 steps/s 2023-02-14 18:11:01,737 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 139.05 -13150 15240 -28390 -28390 0.13138 0.14043 -0.024625 5794.5 2023-02-14 18:11:03,801 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.020330 Performance: 314.137 ns/day 0.076 hours/ns 36.358 steps/s 2023-02-14 18:11:04,388 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 140.98 -13088 15452 -28540 -28540 0.13163 0.1405 -0.024316 5828.6 2023-02-14 18:11:06,440 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.020453 Performance: 314.198 ns/day 0.076 hours/ns 36.365 steps/s 2023-02-14 18:11:06,965 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 140.01 -13167 15346 -28513 -28513 0.13233 0.14167 -0.026211 5838.4 2023-02-14 18:11:09,131 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.020305 Performance: 314.230 ns/day 0.076 hours/ns 36.369 steps/s 2023-02-14 18:11:09,611 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 139.11 -13654 15247 -28901 -28901 0.13258 0.14212 -0.027206 5874.5 2023-02-14 18:11:11,771 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.020522 Performance: 314.289 ns/day 0.076 hours/ns 36.376 steps/s 2023-02-14 18:11:12,302 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 140.11 -13336 15357 -28693 -28693 0.13296 0.14248 -0.024344 5892.9 2023-02-14 18:11:14,380 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.020358 Performance: 314.363 ns/day 0.076 hours/ns 36.385 steps/s 2023-02-14 18:11:15,002 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 141.4 -13604 15497 -29102 -29102 0.13231 0.14305 -0.02503 5921.8 2023-02-14 18:11:17,052 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.020387 Performance: 314.404 ns/day 0.076 hours/ns 36.389 steps/s 2023-02-14 18:11:17,676 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 138.21 -13858 15148 -29006 -29006 0.13243 0.14351 -0.025425 5923.1 2023-02-14 18:11:19,742 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.020455 Performance: 314.435 ns/day 0.076 hours/ns 36.393 steps/s 2023-02-14 18:11:20,326 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 140.01 -13499 15345 -28844 -28844 0.13437 0.14421 -0.024801 5967.7 2023-02-14 18:11:22,429 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.020408 Performance: 314.466 ns/day 0.076 hours/ns 36.397 steps/s 2023-02-14 18:11:23,483 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 141.32 -13245 15489 -28735 -28735 0.136 0.1447 -0.023354 6002.1 2023-02-14 18:11:25,738 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.020514 Performance: 314.172 ns/day 0.076 hours/ns 36.363 steps/s 2023-02-14 18:11:26,289 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 139.11 -13620 15247 -28867 -28867 0.13675 0.1458 -0.02343 6017.3 2023-02-14 18:11:28,610 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.020278 Performance: 314.109 ns/day 0.076 hours/ns 36.355 steps/s 2023-02-14 18:11:29,304 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 140.2 -13404 15366 -28770 -28770 0.13864 0.14694 -0.023773 6056.3 2023-02-14 18:11:31,388 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.020452 Performance: 314.094 ns/day 0.076 hours/ns 36.354 steps/s 2023-02-14 18:11:31,829 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 139.46 -13390 15285 -28674 -28674 0.13837 0.1467 -0.023944 6105.5 2023-02-14 18:11:34,096 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.020376 Performance: 314.116 ns/day 0.076 hours/ns 36.356 steps/s 2023-02-14 18:11:34,842 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 140.11 -13261 15356 -28617 -28617 0.13928 0.14755 -0.02423 6135 2023-02-14 18:11:36,935 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.020407 Performance: 314.071 ns/day 0.076 hours/ns 36.351 steps/s 2023-02-14 18:11:37,780 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 139.61 -13429 15302 -28731 -28731 0.13951 0.14791 -0.022706 6170.9 2023-02-14 18:11:40,056 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.020350 Performance: 313.882 ns/day 0.076 hours/ns 36.329 steps/s 2023-02-14 18:11:40,245 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 139.51 -13633 15290 -28923 -28923 0.13883 0.14888 -0.023978 6200.5 2023-02-14 18:11:42,558 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.020391 Performance: 314.009 ns/day 0.076 hours/ns 36.344 steps/s 2023-02-14 18:11:43,211 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 141.67 -13314 15527 -28841 -28841 0.13955 0.1485 -0.023811 6235.8 2023-02-14 18:11:45,240 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.021802 Performance: 314.045 ns/day 0.076 hours/ns 36.348 steps/s 2023-02-14 18:11:45,949 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 139.52 -13491 15292 -28783 -28783 0.14096 0.14843 -0.026059 6258.7 2023-02-14 18:11:47,973 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020330 Performance: 314.054 ns/day 0.076 hours/ns 36.349 steps/s 2023-02-14 18:11:48,640 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 141.29 -13299 15486 -28785 -28785 0.14207 0.14893 -0.026687 6310.7 2023-02-14 18:11:50,693 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.020405 Performance: 314.070 ns/day 0.076 hours/ns 36.351 steps/s 2023-02-14 18:11:51,106 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 140 -13582 15345 -28927 -28927 0.14316 0.14982 -0.025773 6315.5 2023-02-14 18:11:53,760 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.020356 Performance: 313.911 ns/day 0.076 hours/ns 36.332 steps/s 2023-02-14 18:11:54,441 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 139.34 -13653 15272 -28925 -28925 0.14431 0.14908 -0.025754 6370.8 2023-02-14 18:11:56,470 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.020442 Performance: 313.932 ns/day 0.076 hours/ns 36.335 steps/s 2023-02-14 18:11:57,168 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 139.61 -13572 15302 -28874 -28874 0.1461 0.14879 -0.025144 6377 2023-02-14 18:11:59,209 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020416 Performance: 313.939 ns/day 0.076 hours/ns 36.336 steps/s 2023-02-14 18:11:59,870 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 2300 140.91 -13017 15444 -28461 -28461 0.1477 0.14902 -0.026401 6426.5 2023-02-14 18:12:01,892 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.021854 Performance: 313.973 ns/day 0.076 hours/ns 36.339 steps/s 2023-02-14 18:12:02,540 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 138.39 -13405 15167 -28573 -28573 0.14738 0.14841 -0.024973 6447.6 2023-02-14 18:12:04,571 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020398 Performance: 314.009 ns/day 0.076 hours/ns 36.344 steps/s 2023-02-14 18:12:04,956 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 140.64 -13240 15414 -28654 -28654 0.14681 0.14923 -0.023087 6495 2023-02-14 18:12:07,254 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020672 Performance: 314.042 ns/day 0.076 hours/ns 36.348 steps/s 2023-02-14 18:12:07,941 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 141.84 -13122 15546 -28668 -28668 0.14835 0.15113 -0.022325 6513 2023-02-14 18:12:09,981 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020280 Performance: 314.054 ns/day 0.076 hours/ns 36.349 steps/s 2023-02-14 18:12:10,821 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 141.1 -13349 15465 -28814 -28814 0.14897 0.15148 -0.02282 6550.5 2023-02-14 18:12:12,857 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020420 Performance: 313.994 ns/day 0.076 hours/ns 36.342 steps/s 2023-02-14 18:12:14,258 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 139.28 -13292 15265 -28557 -28557 0.14854 0.15219 -0.022268 6596.8 2023-02-14 18:12:16,293 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.020317 Performance: 313.663 ns/day 0.077 hours/ns 36.304 steps/s 2023-02-14 18:12:17,651 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 140.64 -13209 15414 -28623 -28623 0.14888 0.15169 -0.021163 6641.4 2023-02-14 18:12:19,673 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020390 Performance: 313.363 ns/day 0.077 hours/ns 36.269 steps/s 2023-02-14 18:12:20,387 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 140.9 -13106 15443 -28549 -28549 0.1506 0.15244 -0.020801 6680.4 2023-02-14 18:12:22,442 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.020412 Performance: 313.357 ns/day 0.077 hours/ns 36.268 steps/s 2023-02-14 18:12:22,921 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 140.51 -13011 15400 -28410 -28410 0.15186 0.15353 -0.020039 6705.7 2023-02-14 18:12:25,104 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020291 Performance: 313.402 ns/day 0.077 hours/ns 36.273 steps/s 2023-02-14 18:12:25,838 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 139.52 -13241 15291 -28532 -28532 0.15106 0.15498 -0.019192 6714.1 2023-02-14 18:12:27,899 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020392 Performance: 313.384 ns/day 0.077 hours/ns 36.271 steps/s 2023-02-14 18:12:28,575 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 140.76 -12868 15427 -28295 -28295 0.15174 0.15734 -0.019925 6759.2 2023-02-14 18:12:30,758 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020557 Performance: 313.336 ns/day 0.077 hours/ns 36.266 steps/s 2023-02-14 18:12:31,372 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 138.33 -13490 15162 -28652 -28652 0.15261 0.15868 -0.021411 6781.1 2023-02-14 18:12:33,417 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020345 Performance: 313.382 ns/day 0.077 hours/ns 36.271 steps/s 2023-02-14 18:12:33,996 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 139.68 -13359 15309 -28668 -28668 0.15239 0.15909 -0.021296 6817.4 2023-02-14 18:12:36,181 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.020534 Performance: 313.379 ns/day 0.077 hours/ns 36.271 steps/s 2023-02-14 18:12:36,809 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 140.72 -13268 15423 -28691 -28691 0.15438 0.15997 -0.021106 6848.6 2023-02-14 18:12:38,901 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020408 Performance: 313.396 ns/day 0.077 hours/ns 36.273 steps/s 2023-02-14 18:12:39,431 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 140.54 -13146 15404 -28550 -28550 0.15538 0.16111 -0.020877 6889.5 2023-02-14 18:12:41,600 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020472 Performance: 313.423 ns/day 0.077 hours/ns 36.276 steps/s 2023-02-14 18:12:42,220 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 140.25 -13109 15371 -28480 -28480 0.1567 0.1617 -0.02082 6918.3 2023-02-14 18:12:44,315 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020317 Performance: 313.443 ns/day 0.077 hours/ns 36.278 steps/s 2023-02-14 18:12:44,813 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 141.9 -13078 15552 -28630 -28630 0.15826 0.16309 -0.02042 6943.6 2023-02-14 18:12:46,983 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.020414 Performance: 313.483 ns/day 0.077 hours/ns 36.283 steps/s 2023-02-14 18:12:47,607 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 142.68 -12979 15638 -28616 -28616 0.15818 0.16296 -0.020449 6972.7 2023-02-14 18:12:49,648 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020384 Performance: 313.525 ns/day 0.077 hours/ns 36.288 steps/s 2023-02-14 18:12:50,107 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 141.82 -13173 15544 -28716 -28716 0.15879 0.1632 -0.020611 6992.5 2023-02-14 18:12:52,405 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020386 Performance: 313.525 ns/day 0.077 hours/ns 36.288 steps/s 2023-02-14 18:12:52,950 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 139.45 -13298 15284 -28582 -28582 0.15963 0.1636 -0.020001 7046.3 2023-02-14 18:12:55,105 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.020357 Performance: 313.550 ns/day 0.077 hours/ns 36.291 steps/s 2023-02-14 18:12:55,663 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 141.7 -13042 15530 -28572 -28572 0.16093 0.16489 -0.020039 7058.5 2023-02-14 18:12:57,833 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020477 Performance: 313.562 ns/day 0.077 hours/ns 36.292 steps/s 2023-02-14 18:12:58,316 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 142.58 -12934 15627 -28560 -28560 0.16236 0.16597 -0.021963 7121.4 2023-02-14 18:13:00,464 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.020261 Performance: 313.619 ns/day 0.077 hours/ns 36.298 steps/s 2023-02-14 18:13:01,023 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 139.79 -13415 15321 -28737 -28737 0.16309 0.16763 -0.022554 7128.8 2023-02-14 18:13:03,204 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020407 Performance: 313.625 ns/day 0.077 hours/ns 36.299 steps/s 2023-02-14 18:13:03,856 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 141.57 -13150 15516 -28666 -28666 0.1642 0.16906 -0.023077 7162.8 2023-02-14 18:13:05,897 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020394 Performance: 313.653 ns/day 0.077 hours/ns 36.302 steps/s 2023-02-14 18:13:06,469 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 139.46 -13465 15284 -28749 -28749 0.16443 0.17158 -0.023735 7182.8 2023-02-14 18:13:08,586 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.020328 Performance: 313.682 ns/day 0.077 hours/ns 36.306 steps/s 2023-02-14 18:13:09,229 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 141.49 -13090 15507 -28598 -28598 0.16591 0.17186 -0.022897 7221.4 2023-02-14 18:13:11,246 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.020343 Performance: 313.724 ns/day 0.077 hours/ns 36.311 steps/s 2023-02-14 18:13:11,691 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 139.63 -13332 15304 -28636 -28636 0.16687 0.17199 -0.022401 7242.1 2023-02-14 18:13:14,061 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.020516 Performance: 313.697 ns/day 0.077 hours/ns 36.308 steps/s 2023-02-14 18:13:14,998 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 140.34 -13392 15382 -28774 -28774 0.16732 0.17174 -0.021182 7290.5 2023-02-14 18:13:17,124 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020364 Performance: 313.561 ns/day 0.077 hours/ns 36.292 steps/s 2023-02-14 18:13:17,948 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 139.65 -13383 15306 -28689 -28689 0.16774 0.17127 -0.020696 7279.8 2023-02-14 18:13:19,995 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.020445 Performance: 313.510 ns/day 0.077 hours/ns 36.286 steps/s 2023-02-14 18:13:20,513 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 140.59 -13340 15409 -28749 -28749 0.16809 0.17235 -0.02103 7328.8 2023-02-14 18:13:22,673 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020473 Performance: 313.545 ns/day 0.077 hours/ns 36.290 steps/s 2023-02-14 18:13:23,082 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 141.18 -13159 15473 -28632 -28632 0.16934 0.17351 -0.022058 7310.7 2023-02-14 18:13:25,354 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020763 Performance: 313.577 ns/day 0.077 hours/ns 36.294 steps/s 2023-02-14 18:13:26,005 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 139.85 -13441 15328 -28769 -28769 0.17132 0.17532 -0.021906 7351.1 2023-02-14 18:13:28,031 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.020442 Performance: 313.611 ns/day 0.077 hours/ns 36.298 steps/s 2023-02-14 18:13:28,681 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 137.86 -13447 15109 -28556 -28556 0.17073 0.17617 -0.02202 7394.1 2023-02-14 18:13:30,706 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020364 Performance: 313.646 ns/day 0.077 hours/ns 36.302 steps/s 2023-02-14 18:13:31,374 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 138.55 -13437 15186 -28623 -28623 0.17148 0.1757 -0.022096 7417.5 2023-02-14 18:13:33,417 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020407 Performance: 313.664 ns/day 0.077 hours/ns 36.304 steps/s 2023-02-14 18:13:33,963 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 137.36 -13527 15055 -28581 -28581 0.17113 0.17677 -0.022706 7456 2023-02-14 18:13:36,231 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.020345 Performance: 313.639 ns/day 0.077 hours/ns 36.301 steps/s 2023-02-14 18:13:36,736 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 137.28 -13362 15046 -28408 -28408 0.17211 0.17666 -0.022782 7487.9 2023-02-14 18:13:38,854 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.020323 Performance: 313.695 ns/day 0.077 hours/ns 36.307 steps/s 2023-02-14 18:13:39,579 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 141.41 -12947 15499 -28446 -28446 0.17205 0.17703 -0.021792 7534.6 2023-02-14 18:13:41,602 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020328 Performance: 313.698 ns/day 0.077 hours/ns 36.308 steps/s 2023-02-14 18:13:42,299 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 2670 139.77 -13343 15319 -28662 -28662 0.17418 0.17762 -0.022563 7556 2023-02-14 18:13:44,325 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.020257 Performance: 313.711 ns/day 0.077 hours/ns 36.309 steps/s 2023-02-14 18:13:44,807 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 140.84 -13052 15437 -28489 -28489 0.17462 0.1778 -0.024573 7579.8 2023-02-14 18:13:46,979 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.020429 Performance: 313.754 ns/day 0.076 hours/ns 36.314 steps/s 2023-02-14 18:13:47,523 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 141.17 -13138 15472 -28610 -28610 0.17353 0.17864 -0.024497 7619.5 2023-02-14 18:13:49,667 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.020403 Performance: 313.782 ns/day 0.076 hours/ns 36.317 steps/s 2023-02-14 18:13:50,202 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 142.4 -13052 15607 -28658 -28658 0.17397 0.17898 -0.024268 7644.7 2023-02-14 18:13:52,427 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.020435 Performance: 313.779 ns/day 0.076 hours/ns 36.317 steps/s 2023-02-14 18:13:53,041 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 138.34 -13490 15162 -28652 -28652 0.17426 0.17942 -0.024763 7661.8 2023-02-14 18:13:55,075 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020503 Performance: 313.823 ns/day 0.076 hours/ns 36.322 steps/s 2023-02-14 18:13:55,490 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 140.64 -13240 15415 -28655 -28655 0.17651 0.1807 -0.025506 7706.7 2023-02-14 18:13:57,784 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020445 Performance: 313.841 ns/day 0.076 hours/ns 36.324 steps/s 2023-02-14 18:13:58,271 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 140.64 -13262 15415 -28677 -28677 0.177 0.18188 -0.025725 7733.5 2023-02-14 18:14:00,412 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020521 Performance: 313.893 ns/day 0.076 hours/ns 36.330 steps/s 2023-02-14 18:14:00,987 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 139.82 -13494 15324 -28818 -28818 0.17856 0.18207 -0.02583 7717.2 2023-02-14 18:14:03,224 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.020346 Performance: 313.869 ns/day 0.076 hours/ns 36.327 steps/s 2023-02-14 18:14:03,732 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 138.91 -13626 15225 -28851 -28851 0.17898 0.18249 -0.025354 7774.7 2023-02-14 18:14:05,925 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.020491 Performance: 313.890 ns/day 0.076 hours/ns 36.330 steps/s 2023-02-14 18:14:06,571 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 139.07 -13492 15242 -28735 -28735 0.1807 0.18275 -0.02644 7801.2 2023-02-14 18:14:08,597 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.020399 Performance: 313.923 ns/day 0.076 hours/ns 36.334 steps/s 2023-02-14 18:14:09,119 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 138.52 -13688 15182 -28870 -28870 0.17951 0.18215 -0.02684 7848.9 2023-02-14 18:14:11,268 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020459 Performance: 313.957 ns/day 0.076 hours/ns 36.338 steps/s 2023-02-14 18:14:11,955 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 138.67 -13367 15199 -28566 -28566 0.1827 0.18268 -0.027766 7872.4 2023-02-14 18:14:13,991 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020499 Performance: 313.969 ns/day 0.076 hours/ns 36.339 steps/s 2023-02-14 18:14:14,712 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 139.38 -13337 15276 -28613 -28613 0.18237 0.183 -0.028497 7876 2023-02-14 18:14:16,731 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.020397 Performance: 313.973 ns/day 0.076 hours/ns 36.340 steps/s 2023-02-14 18:14:17,422 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 139.82 -13375 15324 -28699 -28699 0.18077 0.18424 -0.029078 7898.4 2023-02-14 18:14:19,492 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.020212 Performance: 313.970 ns/day 0.076 hours/ns 36.339 steps/s 2023-02-14 18:14:20,075 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 139.76 -13265 15318 -28582 -28582 0.18142 0.18449 -0.028383 7950.1 2023-02-14 18:14:22,220 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020549 Performance: 313.979 ns/day 0.076 hours/ns 36.340 steps/s 2023-02-14 18:14:22,625 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 137.36 -13665 15055 -28720 -28720 0.18208 0.18546 -0.028659 7971.8 2023-02-14 18:14:24,929 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020433 Performance: 313.996 ns/day 0.076 hours/ns 36.342 steps/s 2023-02-14 18:14:25,673 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 141.01 -13303 15455 -28758 -28758 0.18203 0.18752 -0.02743 7997.9 2023-02-14 18:14:27,710 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.020315 Performance: 313.985 ns/day 0.076 hours/ns 36.341 steps/s 2023-02-14 18:14:28,082 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 141.8 -13209 15541 -28750 -28750 0.18378 0.18809 -0.027544 8009.9 2023-02-14 18:14:30,347 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020439 Performance: 314.031 ns/day 0.076 hours/ns 36.346 steps/s 2023-02-14 18:14:31,026 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 138.81 -13644 15213 -28857 -28857 0.185 0.18813 -0.026173 8059.8 2023-02-14 18:14:33,071 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.020542 Performance: 314.041 ns/day 0.076 hours/ns 36.347 steps/s 2023-02-14 18:14:33,767 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28600 2860 139.64 -13537 15305 -28842 -28842 0.18584 0.18824 -0.024678 8075.6 2023-02-14 18:14:35,842 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020340 Performance: 314.034 ns/day 0.076 hours/ns 36.346 steps/s 2023-02-14 18:14:36,502 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 141.36 -13456 15493 -28949 -28949 0.18692 0.18927 -0.025563 8089.5 2023-02-14 18:14:38,543 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.020326 Performance: 314.054 ns/day 0.076 hours/ns 36.349 steps/s 2023-02-14 18:14:39,186 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 138.88 -13507 15222 -28728 -28728 0.18809 0.19003 -0.02644 8139 2023-02-14 18:14:41,255 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.020356 Performance: 314.069 ns/day 0.076 hours/ns 36.351 steps/s 2023-02-14 18:14:41,936 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 138.51 -13450 15180 -28630 -28630 0.19026 0.19051 -0.025716 8180.2 2023-02-14 18:14:43,970 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020587 Performance: 314.083 ns/day 0.076 hours/ns 36.352 steps/s 2023-02-14 18:14:44,596 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 139.82 -13619 15324 -28943 -28943 0.19045 0.19091 -0.026001 8186.3 2023-02-14 18:14:46,919 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.020483 Performance: 314.006 ns/day 0.076 hours/ns 36.343 steps/s 2023-02-14 18:14:47,608 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 139.74 -13288 15315 -28603 -28603 0.19216 0.1914 -0.028011 8247.6 2023-02-14 18:14:49,635 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.020485 Performance: 314.019 ns/day 0.076 hours/ns 36.345 steps/s 2023-02-14 18:14:50,019 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 139.62 -13289 15303 -28591 -28591 0.19352 0.19235 -0.02743 8266.3 2023-02-14 18:14:52,632 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.020475 Performance: 313.924 ns/day 0.076 hours/ns 36.334 steps/s 2023-02-14 18:14:53,585 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 2930 140.91 -13450 15444 -28894 -28894 0.19355 0.19376 -0.026821 8293.8 2023-02-14 18:14:55,701 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020459 Performance: 313.801 ns/day 0.076 hours/ns 36.320 steps/s 2023-02-14 18:14:56,966 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 142.1 -13393 15574 -28967 -28967 0.19444 0.19464 -0.028649 8326.8 2023-02-14 18:14:59,072 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020316 Performance: 313.562 ns/day 0.077 hours/ns 36.292 steps/s 2023-02-14 18:15:00,004 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 139.7 -13568 15311 -28879 -28879 0.19548 0.1951 -0.027887 8343.2 2023-02-14 18:15:02,038 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.022197 Performance: 313.481 ns/day 0.077 hours/ns 36.283 steps/s 2023-02-14 18:15:02,957 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 139.7 -13253 15311 -28564 -28564 0.19542 0.19595 -0.029849 8383.2 2023-02-14 18:15:05,080 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020542 Performance: 313.372 ns/day 0.077 hours/ns 36.270 steps/s 2023-02-14 18:15:05,688 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 140.29 -13443 15376 -28819 -28819 0.19582 0.1967 -0.029183 8405.4 2023-02-14 18:15:07,810 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020425 Performance: 313.382 ns/day 0.077 hours/ns 36.271 steps/s 2023-02-14 18:15:08,397 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 141.89 -12985 15551 -28536 -28536 0.19714 0.19642 -0.028383 8427 2023-02-14 18:15:10,486 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020417 Performance: 313.413 ns/day 0.077 hours/ns 36.275 steps/s 2023-02-14 18:15:11,004 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 137.36 -13683 15054 -28738 -28738 0.1984 0.19679 -0.028173 8437.3 2023-02-14 18:15:13,155 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020221 Performance: 313.447 ns/day 0.077 hours/ns 36.279 steps/s 2023-02-14 18:15:13,842 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 140.02 -13274 15346 -28620 -28620 0.19908 0.19719 -0.029259 8476.6 2023-02-14 18:15:15,897 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020464 Performance: 313.452 ns/day 0.077 hours/ns 36.279 steps/s 2023-02-14 18:15:16,544 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 142.57 -13054 15626 -28680 -28680 0.20125 0.19646 -0.02943 8546.7 2023-02-14 18:15:18,568 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.020282 Performance: 313.484 ns/day 0.077 hours/ns 36.283 steps/s 2023-02-14 18:15:19,079 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 140.38 -13295 15386 -28681 -28681 0.20119 0.19665 -0.030849 8561.9 2023-02-14 18:15:21,230 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.020534 Performance: 313.520 ns/day 0.077 hours/ns 36.287 steps/s 2023-02-14 18:15:21,834 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 140.57 -13162 15407 -28569 -28569 0.20222 0.19779 -0.031011 8598.9 2023-02-14 18:15:23,896 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.020437 Performance: 313.553 ns/day 0.077 hours/ns 36.291 steps/s 2023-02-14 18:15:24,540 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 141.07 -12972 15461 -28434 -28434 0.20341 0.19774 -0.031507 8625.1 2023-02-14 18:15:26,589 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020259 Performance: 313.576 ns/day 0.077 hours/ns 36.294 steps/s 2023-02-14 18:15:28,364 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 138.65 -13500 15196 -28696 -28696 0.20402 0.19872 -0.032345 8649.2 2023-02-14 18:15:30,534 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.020438 Performance: 313.135 ns/day 0.077 hours/ns 36.242 steps/s 2023-02-14 18:15:30,986 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 141.25 -13011 15482 -28493 -28493 0.20442 0.19922 -0.033659 8669.5 2023-02-14 18:15:33,247 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020349 Performance: 313.152 ns/day 0.077 hours/ns 36.244 steps/s 2023-02-14 18:15:33,787 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 139.92 -13151 15335 -28486 -28486 0.20428 0.20064 -0.03444 8691.5 2023-02-14 18:15:35,908 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020238 Performance: 313.188 ns/day 0.077 hours/ns 36.249 steps/s 2023-02-14 18:15:36,528 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 138.52 -13554 15182 -28736 -28736 0.20439 0.20374 -0.034583 8733.5 2023-02-14 18:15:38,556 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020242 Performance: 313.228 ns/day 0.077 hours/ns 36.253 steps/s 2023-02-14 18:15:39,125 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 141.37 -13168 15495 -28662 -28662 0.20435 0.20613 -0.033488 8764.1 2023-02-14 18:15:41,200 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.020411 Performance: 313.270 ns/day 0.077 hours/ns 36.258 steps/s 2023-02-14 18:15:41,798 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 140.3 -13133 15378 -28510 -28510 0.20586 0.20675 -0.03263 8807.5 2023-02-14 18:15:43,881 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.020348 Performance: 313.298 ns/day 0.077 hours/ns 36.261 steps/s 2023-02-14 18:15:44,545 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 141.89 -12965 15551 -28516 -28516 0.20622 0.20778 -0.032545 8827.9 2023-02-14 18:15:46,584 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020182 Performance: 313.318 ns/day 0.077 hours/ns 36.264 steps/s 2023-02-14 18:15:47,192 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 141.18 -13226 15474 -28700 -28700 0.20915 0.20763 -0.032478 8861.8 2023-02-14 18:15:49,348 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020226 Performance: 313.316 ns/day 0.077 hours/ns 36.263 steps/s 2023-02-14 18:15:49,913 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 140.31 -13323 15378 -28702 -28702 0.20954 0.20803 -0.03224 8865.2 2023-02-14 18:15:52,019 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.021851 Performance: 313.347 ns/day 0.077 hours/ns 36.267 steps/s 2023-02-14 18:15:52,419 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 139.42 -13236 15281 -28516 -28516 0.20818 0.20794 -0.031907 8918.3 2023-02-14 18:15:54,680 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020350 Performance: 313.382 ns/day 0.077 hours/ns 36.271 steps/s 2023-02-14 18:15:55,329 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 139.04 -13385 15239 -28624 -28624 0.20988 0.20901 -0.032726 8937.3 2023-02-14 18:15:57,372 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020436 Performance: 313.406 ns/day 0.077 hours/ns 36.274 steps/s 2023-02-14 18:15:57,834 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 137.61 -13196 15083 -28279 -28279 0.21075 0.21015 -0.032192 8959.1 2023-02-14 18:16:00,120 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020224 Performance: 313.409 ns/day 0.077 hours/ns 36.274 steps/s 2023-02-14 18:16:00,930 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 139.24 -13046 15261 -28307 -28307 0.21129 0.21183 -0.032764 8985.6 2023-02-14 18:16:03,039 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020528 Performance: 313.351 ns/day 0.077 hours/ns 36.267 steps/s 2023-02-14 18:16:03,689 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 140.85 -13129 15438 -28567 -28567 0.21283 0.21173 -0.033697 9024.1 2023-02-14 18:16:05,729 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020312 Performance: 313.375 ns/day 0.077 hours/ns 36.270 steps/s 2023-02-14 18:16:06,207 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 140.81 -13339 15433 -28772 -28772 0.21234 0.21395 -0.035888 9037.9 2023-02-14 18:16:08,360 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020342 Performance: 313.419 ns/day 0.077 hours/ns 36.275 steps/s 2023-02-14 18:16:09,037 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 139.41 -13471 15279 -28750 -28750 0.21243 0.21441 -0.036231 9069.5 2023-02-14 18:16:11,062 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.020154 Performance: 313.439 ns/day 0.077 hours/ns 36.278 steps/s 2023-02-14 18:16:11,655 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 141.93 -13110 15556 -28666 -28666 0.21285 0.21544 -0.035316 9101.3 2023-02-14 18:16:13,883 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020509 Performance: 313.419 ns/day 0.077 hours/ns 36.275 steps/s 2023-02-14 18:16:14,345 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 138.7 -13276 15201 -28477 -28477 0.21536 0.21656 -0.033907 9131 2023-02-14 18:16:16,416 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020272 Performance: 313.495 ns/day 0.077 hours/ns 36.284 steps/s 2023-02-14 18:16:16,977 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 141.05 -13020 15459 -28479 -28479 0.21662 0.21685 -0.033945 9163.9 2023-02-14 18:16:19,096 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020419 Performance: 313.522 ns/day 0.077 hours/ns 36.287 steps/s 2023-02-14 18:16:19,759 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 139.62 -13215 15303 -28518 -28518 0.21752 0.21788 -0.034769 9202.5 2023-02-14 18:16:21,784 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.020473 Performance: 313.545 ns/day 0.077 hours/ns 36.290 steps/s 2023-02-14 18:16:22,415 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 139.69 -13081 15310 -28391 -28391 0.21952 0.21834 -0.034592 9250.4 2023-02-14 18:16:25,386 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.020313 Performance: 313.250 ns/day 0.077 hours/ns 36.256 steps/s 2023-02-14 18:16:25,622 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 140.79 -12931 15431 -28362 -28362 0.22093 0.2176 -0.033545 9268.6 2023-02-14 18:16:27,924 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020320 Performance: 313.327 ns/day 0.077 hours/ns 36.265 steps/s 2023-02-14 18:16:28,503 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 141.85 -12881 15547 -28429 -28429 0.22125 0.21868 -0.03505 9311.9 2023-02-14 18:16:30,574 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020421 Performance: 313.364 ns/day 0.077 hours/ns 36.269 steps/s 2023-02-14 18:16:31,239 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 139.76 -13083 15317 -28400 -28400 0.22224 0.2183 -0.036993 9343.2 2023-02-14 18:16:33,282 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.020296 Performance: 313.381 ns/day 0.077 hours/ns 36.271 steps/s 2023-02-14 18:16:33,888 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 141.26 -13030 15482 -28511 -28511 0.22424 0.21838 -0.037088 9341.9 2023-02-14 18:16:35,923 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020568 Performance: 313.421 ns/day 0.077 hours/ns 36.276 steps/s 2023-02-14 18:16:36,327 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 138.15 -13126 15142 -28268 -28268 0.22382 0.21815 -0.036612 9371.6 2023-02-14 18:16:38,621 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020338 Performance: 313.441 ns/day 0.077 hours/ns 36.278 steps/s 2023-02-14 18:16:39,118 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 141.61 -13077 15521 -28598 -28598 0.22464 0.22028 -0.036154 9388.7 2023-02-14 18:16:41,294 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020318 Performance: 313.470 ns/day 0.077 hours/ns 36.281 steps/s 2023-02-14 18:16:41,910 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 139.64 -13177 15305 -28482 -28482 0.22616 0.2215 -0.037297 9443 2023-02-14 18:16:43,995 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020396 Performance: 313.488 ns/day 0.077 hours/ns 36.283 steps/s 2023-02-14 18:16:44,392 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33300 3330 140.1 -13117 15355 -28473 -28473 0.22664 0.22184 -0.037564 9458.4 2023-02-14 18:16:46,670 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.020357 Performance: 313.516 ns/day 0.077 hours/ns 36.287 steps/s 2023-02-14 18:16:47,319 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 141.41 -13249 15499 -28748 -28748 0.22812 0.2218 -0.037316 9491.9 2023-02-14 18:16:49,348 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020466 Performance: 313.543 ns/day 0.077 hours/ns 36.290 steps/s 2023-02-14 18:16:50,211 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 139.62 -13269 15302 -28572 -28572 0.2294 0.22287 -0.038593 9519.9 2023-02-14 18:16:52,253 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020582 Performance: 313.492 ns/day 0.077 hours/ns 36.284 steps/s 2023-02-14 18:16:52,886 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 141.54 -12973 15513 -28486 -28486 0.2307 0.22505 -0.039269 9523.6 2023-02-14 18:16:54,924 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020419 Performance: 313.521 ns/day 0.077 hours/ns 36.287 steps/s 2023-02-14 18:16:55,584 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 136.99 -13542 15015 -28557 -28557 0.23049 0.22615 -0.041336 9562.5 2023-02-14 18:16:57,605 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.020409 Performance: 313.546 ns/day 0.077 hours/ns 36.290 steps/s 2023-02-14 18:17:02,380 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 141.78 -12991 15540 -28530 -28530 0.23005 0.22649 -0.041545 9590.5 2023-02-14 18:17:04,583 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020504 Performance: 312.135 ns/day 0.077 hours/ns 36.127 steps/s 2023-02-14 18:17:05,848 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 141.66 -12875 15526 -28401 -28401 0.22984 0.22706 -0.041726 9629.4 2023-02-14 18:17:08,231 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020316 Performance: 311.844 ns/day 0.077 hours/ns 36.093 steps/s 2023-02-14 18:17:08,710 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 3400 137.48 -13457 15068 -28525 -28525 0.23198 0.22775 -0.041698 9657 2023-02-14 18:17:10,909 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020447 Performance: 311.874 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 18:17:11,513 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 139.98 -13279 15342 -28622 -28622 0.23325 0.22984 -0.040269 9683.6 2023-02-14 18:17:13,576 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020675 Performance: 311.908 ns/day 0.077 hours/ns 36.100 steps/s 2023-02-14 18:17:14,497 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 139.56 -13341 15296 -28637 -28637 0.23363 0.23029 -0.040002 9711.2 2023-02-14 18:17:16,671 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.020394 Performance: 311.801 ns/day 0.077 hours/ns 36.088 steps/s 2023-02-14 18:17:17,119 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 143.63 -13030 15742 -28772 -28772 0.23354 0.23015 -0.039774 9715.8 2023-02-14 18:17:19,293 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020311 Performance: 311.850 ns/day 0.077 hours/ns 36.094 steps/s 2023-02-14 18:17:19,678 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 142.48 -12988 15616 -28604 -28604 0.234 0.23156 -0.040374 9774 2023-02-14 18:17:21,973 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.021770 Performance: 311.880 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 18:17:22,719 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 141.39 -13088 15497 -28585 -28585 0.23369 0.23267 -0.040117 9779.3 2023-02-14 18:17:24,736 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020282 Performance: 311.882 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 18:17:25,122 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 140.51 -13420 15400 -28821 -28821 0.23566 0.23371 -0.040802 9810.2 2023-02-14 18:17:27,496 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.020368 Performance: 311.886 ns/day 0.077 hours/ns 36.098 steps/s 2023-02-14 18:17:28,177 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 140.39 -13419 15387 -28806 -28806 0.23624 0.23415 -0.040707 9830.7 2023-02-14 18:17:30,214 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.020453 Performance: 311.902 ns/day 0.077 hours/ns 36.100 steps/s 2023-02-14 18:17:30,814 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 140.03 -13373 15348 -28721 -28721 0.23803 0.2342 -0.040421 9862.6 2023-02-14 18:17:32,984 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.020371 Performance: 311.902 ns/day 0.077 hours/ns 36.100 steps/s 2023-02-14 18:17:33,496 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 137.66 -13736 15087 -28823 -28823 0.23834 0.23493 -0.040117 9884.6 2023-02-14 18:17:35,626 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.020265 Performance: 311.944 ns/day 0.077 hours/ns 36.105 steps/s 2023-02-14 18:17:36,304 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 139.84 -13305 15327 -28632 -28632 0.23923 0.23575 -0.038745 9937.3 2023-02-14 18:17:38,326 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.020412 Performance: 311.966 ns/day 0.077 hours/ns 36.107 steps/s 2023-02-14 18:17:38,818 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 142.32 -12968 15599 -28567 -28567 0.23963 0.23607 -0.038326 9962.2 2023-02-14 18:17:40,966 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.020359 Performance: 312.007 ns/day 0.077 hours/ns 36.112 steps/s 2023-02-14 18:17:41,601 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 139.58 -13528 15299 -28827 -28827 0.23937 0.23658 -0.039545 9997.6 2023-02-14 18:17:43,704 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.020385 Performance: 312.017 ns/day 0.077 hours/ns 36.113 steps/s 2023-02-14 18:17:44,393 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 140.68 -13111 15419 -28530 -28530 0.24161 0.23834 -0.040078 10028 2023-02-14 18:17:46,417 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.020425 Performance: 312.035 ns/day 0.077 hours/ns 36.115 steps/s 2023-02-14 18:17:47,002 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 142.38 -13138 15605 -28743 -28743 0.24082 0.23867 -0.040307 10019 2023-02-14 18:17:49,121 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020283 Performance: 312.056 ns/day 0.077 hours/ns 36.118 steps/s 2023-02-14 18:17:49,754 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 141.77 -13221 15539 -28760 -28760 0.24091 0.23948 -0.040117 10051 2023-02-14 18:17:51,828 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020249 Performance: 312.075 ns/day 0.077 hours/ns 36.120 steps/s 2023-02-14 18:17:52,448 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 139.85 -13353 15328 -28680 -28680 0.2424 0.24055 -0.041412 10070 2023-02-14 18:17:54,565 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.020467 Performance: 312.085 ns/day 0.077 hours/ns 36.121 steps/s 2023-02-14 18:17:55,275 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 138.38 -13571 15167 -28738 -28738 0.24359 0.24211 -0.041183 10104 2023-02-14 18:17:57,321 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.020408 Performance: 312.089 ns/day 0.077 hours/ns 36.121 steps/s 2023-02-14 18:17:57,745 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 140.13 -13119 15359 -28477 -28477 0.24441 0.24246 -0.040593 10113 2023-02-14 18:18:00,091 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.020244 Performance: 312.089 ns/day 0.077 hours/ns 36.121 steps/s 2023-02-14 18:18:00,833 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 142.2 -12942 15585 -28527 -28527 0.24459 0.24318 -0.039945 10145 2023-02-14 18:18:02,879 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020389 Performance: 312.082 ns/day 0.077 hours/ns 36.121 steps/s 2023-02-14 18:18:03,579 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 139.18 -13310 15255 -28565 -28565 0.24429 0.2444 -0.041145 10168 2023-02-14 18:18:05,608 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.020350 Performance: 312.095 ns/day 0.077 hours/ns 36.122 steps/s 2023-02-14 18:18:06,195 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36100 3610 139.78 -13249 15320 -28568 -28568 0.245 0.24529 -0.040059 10197 2023-02-14 18:18:08,362 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020357 Performance: 312.099 ns/day 0.077 hours/ns 36.123 steps/s 2023-02-14 18:18:08,847 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 138.98 -13268 15232 -28500 -28500 0.24611 0.24535 -0.038974 10206 2023-02-14 18:18:11,002 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020389 Performance: 312.139 ns/day 0.077 hours/ns 36.127 steps/s 2023-02-14 18:18:11,712 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 140.12 -13041 15358 -28398 -28398 0.24859 0.24634 -0.038707 10225 2023-02-14 18:18:13,759 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020329 Performance: 312.143 ns/day 0.077 hours/ns 36.128 steps/s 2023-02-14 18:18:14,406 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 139.21 -13533 15258 -28790 -28790 0.24921 0.24774 -0.037793 10259 2023-02-14 18:18:16,452 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020401 Performance: 312.166 ns/day 0.077 hours/ns 36.130 steps/s 2023-02-14 18:18:17,074 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 139.26 -13377 15263 -28641 -28641 0.24892 0.24847 -0.035545 10287 2023-02-14 18:18:19,096 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.020446 Performance: 312.204 ns/day 0.077 hours/ns 36.135 steps/s 2023-02-14 18:18:19,763 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 138.83 -13394 15216 -28610 -28610 0.24847 0.24902 -0.037107 10318 2023-02-14 18:18:21,804 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.020489 Performance: 312.222 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 18:18:22,517 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 138.16 -13289 15142 -28431 -28431 0.24969 0.25009 -0.037774 10357 2023-02-14 18:18:24,550 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.020488 Performance: 312.229 ns/day 0.077 hours/ns 36.138 steps/s 2023-02-14 18:18:25,251 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 140.33 -13145 15381 -28526 -28526 0.24986 0.2515 -0.037259 10353 2023-02-14 18:18:27,271 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.020388 Performance: 312.243 ns/day 0.077 hours/ns 36.139 steps/s 2023-02-14 18:18:27,667 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 142.86 -12947 15657 -28604 -28604 0.24958 0.2516 -0.037593 10429 2023-02-14 18:18:29,953 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020200 Performance: 312.269 ns/day 0.077 hours/ns 36.142 steps/s 2023-02-14 18:18:30,636 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 142.44 -12946 15612 -28557 -28557 0.24987 0.25206 -0.038059 10450 2023-02-14 18:18:32,677 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020451 Performance: 312.282 ns/day 0.077 hours/ns 36.144 steps/s 2023-02-14 18:18:33,210 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 141.08 -13381 15462 -28844 -28844 0.25139 0.25179 -0.037354 10464 2023-02-14 18:18:35,365 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.020343 Performance: 312.306 ns/day 0.077 hours/ns 36.146 steps/s 2023-02-14 18:18:35,925 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 138.45 -13551 15175 -28725 -28725 0.25144 0.25068 -0.038059 10498 2023-02-14 18:18:38,092 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020252 Performance: 312.318 ns/day 0.077 hours/ns 36.148 steps/s 2023-02-14 18:18:38,744 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 138.98 -13499 15232 -28731 -28731 0.25179 0.25118 -0.038516 10538 2023-02-14 18:18:40,767 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.020414 Performance: 312.345 ns/day 0.077 hours/ns 36.151 steps/s 2023-02-14 18:18:41,247 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 138.71 -13539 15203 -28742 -28742 0.25192 0.25308 -0.038174 10552 2023-02-14 18:18:43,544 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.020374 Performance: 312.342 ns/day 0.077 hours/ns 36.151 steps/s 2023-02-14 18:18:44,122 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 142.27 -13217 15593 -28809 -28809 0.25262 0.25444 -0.037793 10596 2023-02-14 18:18:46,145 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020364 Performance: 312.392 ns/day 0.077 hours/ns 36.156 steps/s 2023-02-14 18:18:46,645 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 139.82 -13364 15324 -28688 -28688 0.25468 0.25529 -0.038426 10639 2023-02-14 18:18:48,836 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020399 Performance: 312.414 ns/day 0.077 hours/ns 36.159 steps/s 2023-02-14 18:18:49,444 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 141.8 -13029 15541 -28570 -28570 0.25529 0.25675 -0.038783 10668 2023-02-14 18:18:51,488 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020383 Performance: 312.448 ns/day 0.077 hours/ns 36.163 steps/s 2023-02-14 18:18:51,892 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 140.91 -13114 15444 -28558 -28558 0.25407 0.25758 -0.038135 10689 2023-02-14 18:18:54,166 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.020447 Performance: 312.474 ns/day 0.077 hours/ns 36.166 steps/s 2023-02-14 18:18:54,695 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 141.09 -13154 15464 -28619 -28619 0.25482 0.25861 -0.039317 10708 2023-02-14 18:18:56,851 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.020236 Performance: 312.498 ns/day 0.077 hours/ns 36.169 steps/s 2023-02-14 18:18:57,519 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 140.64 -13290 15414 -28704 -28704 0.2556 0.25899 -0.039412 10732 2023-02-14 18:18:59,587 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.020280 Performance: 312.506 ns/day 0.077 hours/ns 36.170 steps/s 2023-02-14 18:19:00,230 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 138.96 -13224 15231 -28455 -28455 0.25445 0.26152 -0.040688 10805 2023-02-14 18:19:02,286 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020214 Performance: 312.526 ns/day 0.077 hours/ns 36.172 steps/s 2023-02-14 18:19:02,954 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 141.08 -13131 15463 -28594 -28594 0.25312 0.26129 -0.041279 10804 2023-02-14 18:19:04,973 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020405 Performance: 312.549 ns/day 0.077 hours/ns 36.175 steps/s 2023-02-14 18:19:05,439 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 141.68 -12930 15529 -28459 -28459 0.2548 0.26309 -0.041602 10851 2023-02-14 18:19:07,749 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.020350 Performance: 312.545 ns/day 0.077 hours/ns 36.174 steps/s 2023-02-14 18:19:08,405 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 140.9 -13134 15443 -28576 -28576 0.25369 0.26291 -0.041469 10867 2023-02-14 18:19:10,431 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020477 Performance: 312.570 ns/day 0.077 hours/ns 36.177 steps/s 2023-02-14 18:19:10,917 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 140.88 -13402 15441 -28843 -28843 0.25473 0.26233 -0.042155 10882 2023-02-14 18:19:13,140 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020352 Performance: 312.586 ns/day 0.077 hours/ns 36.179 steps/s 2023-02-14 18:19:13,760 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 139.97 -13426 15341 -28767 -28767 0.25518 0.26298 -0.042098 10921 2023-02-14 18:19:15,786 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020373 Performance: 312.620 ns/day 0.077 hours/ns 36.183 steps/s 2023-02-14 18:19:16,272 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 139.31 -13595 15269 -28864 -28864 0.25598 0.26348 -0.042326 10941 2023-02-14 18:19:18,586 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.020381 Performance: 312.610 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 18:19:19,365 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 138.31 -13450 15158 -28608 -28608 0.25643 0.26329 -0.042517 10965 2023-02-14 18:19:21,484 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.020388 Performance: 312.571 ns/day 0.077 hours/ns 36.177 steps/s 2023-02-14 18:19:22,298 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 137.82 -13806 15106 -28912 -28912 0.25603 0.26531 -0.042726 10956 2023-02-14 18:19:24,570 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020410 Performance: 312.477 ns/day 0.077 hours/ns 36.166 steps/s 2023-02-14 18:19:25,414 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 140.25 -13467 15372 -28839 -28839 0.2559 0.26603 -0.042288 10992 2023-02-14 18:19:27,502 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020432 Performance: 312.429 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 18:19:28,350 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39100 3910 138.96 -13640 15231 -28871 -28871 0.25659 0.2663 -0.042193 11030 2023-02-14 18:19:30,435 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020263 Performance: 312.381 ns/day 0.077 hours/ns 36.155 steps/s 2023-02-14 18:19:31,482 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 140.83 -13276 15435 -28711 -28711 0.25754 0.26786 -0.043202 11078 2023-02-14 18:19:33,744 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.020349 Performance: 312.225 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 18:19:34,213 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 138.43 -13514 15172 -28686 -28686 0.25847 0.26889 -0.044269 11092 2023-02-14 18:19:36,596 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020223 Performance: 312.200 ns/day 0.077 hours/ns 36.134 steps/s 2023-02-14 18:19:37,251 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 143.34 -13003 15710 -28713 -28713 0.2584 0.2688 -0.044107 11134 2023-02-14 18:19:39,276 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020404 Performance: 312.225 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 18:19:39,712 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 140.37 -13300 15385 -28685 -28685 0.25868 0.26963 -0.043898 11150 2023-02-14 18:19:42,040 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.021721 Performance: 312.226 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 18:19:42,793 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 139.35 -13467 15273 -28740 -28740 0.25845 0.27036 -0.043736 11194 2023-02-14 18:19:44,810 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020323 Performance: 312.226 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 18:19:45,417 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 138.97 -13434 15231 -28665 -28665 0.25864 0.27118 -0.044479 11208 2023-02-14 18:19:47,524 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.020494 Performance: 312.241 ns/day 0.077 hours/ns 36.139 steps/s 2023-02-14 18:19:48,234 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 140.31 -13273 15378 -28651 -28651 0.25807 0.27061 -0.044936 11237 2023-02-14 18:19:50,258 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020489 Performance: 312.250 ns/day 0.077 hours/ns 36.140 steps/s 2023-02-14 18:19:51,011 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 143.33 -12939 15709 -28648 -28648 0.25847 0.27179 -0.04606 11259 2023-02-14 18:19:53,572 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020330 Performance: 312.096 ns/day 0.077 hours/ns 36.122 steps/s 2023-02-14 18:19:54,124 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 141.45 -13333 15503 -28836 -28836 0.25914 0.27308 -0.045612 11306 2023-02-14 18:19:56,324 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020434 Performance: 312.101 ns/day 0.077 hours/ns 36.123 steps/s 2023-02-14 18:19:57,011 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 140.73 -13144 15424 -28568 -28568 0.26087 0.27369 -0.04545 11361 2023-02-14 18:19:59,046 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.021886 Performance: 312.113 ns/day 0.077 hours/ns 36.124 steps/s 2023-02-14 18:19:59,428 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 140.57 -13332 15407 -28739 -28739 0.26184 0.27407 -0.045231 11367 2023-02-14 18:20:01,692 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020328 Performance: 312.148 ns/day 0.077 hours/ns 36.128 steps/s 2023-02-14 18:20:02,264 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 140.16 -13457 15362 -28819 -28819 0.26274 0.27479 -0.045212 11423 2023-02-14 18:20:04,357 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020472 Performance: 312.176 ns/day 0.077 hours/ns 36.132 steps/s 2023-02-14 18:20:05,007 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 138.86 -13560 15220 -28780 -28780 0.26462 0.27638 -0.04625 11414 2023-02-14 18:20:07,108 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020335 Performance: 312.181 ns/day 0.077 hours/ns 36.132 steps/s 2023-02-14 18:20:07,511 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 142.92 -12914 15664 -28577 -28577 0.26573 0.27678 -0.04566 11454 2023-02-14 18:20:09,784 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020516 Performance: 312.207 ns/day 0.077 hours/ns 36.135 steps/s 2023-02-14 18:20:10,451 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 140.35 -13242 15382 -28625 -28625 0.26687 0.27807 -0.045564 11494 2023-02-14 18:20:12,491 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.020433 Performance: 312.223 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 18:20:13,035 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 138.7 -13458 15202 -28660 -28660 0.26676 0.27805 -0.046479 11504 2023-02-14 18:20:15,208 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.020512 Performance: 312.237 ns/day 0.077 hours/ns 36.139 steps/s 2023-02-14 18:20:15,818 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 140.6 -13224 15409 -28634 -28634 0.2676 0.27708 -0.046484 11522 2023-02-14 18:20:17,881 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020337 Performance: 312.263 ns/day 0.077 hours/ns 36.142 steps/s 2023-02-14 18:20:18,425 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 141.05 -12939 15459 -28398 -28398 0.26813 0.2804 -0.045926 11591 2023-02-14 18:20:20,534 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020474 Performance: 312.295 ns/day 0.077 hours/ns 36.145 steps/s 2023-02-14 18:20:21,155 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 141.45 -12984 15503 -28487 -28487 0.26914 0.28066 -0.046403 11606 2023-02-14 18:20:23,191 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020359 Performance: 312.324 ns/day 0.077 hours/ns 36.149 steps/s 2023-02-14 18:20:23,821 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 140.6 -13246 15410 -28656 -28656 0.26931 0.2817 -0.04625 11631 2023-02-14 18:20:25,923 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020336 Performance: 312.334 ns/day 0.077 hours/ns 36.150 steps/s 2023-02-14 18:20:26,594 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 140.42 -13361 15390 -28752 -28752 0.27011 0.28101 -0.04726 11660 2023-02-14 18:20:28,712 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020538 Performance: 312.328 ns/day 0.077 hours/ns 36.149 steps/s 2023-02-14 18:20:29,437 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 141.31 -13174 15487 -28662 -28662 0.27206 0.28055 -0.047698 11689 2023-02-14 18:20:31,472 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.020285 Performance: 312.329 ns/day 0.077 hours/ns 36.149 steps/s 2023-02-14 18:20:32,292 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 139.59 -13164 15299 -28464 -28464 0.2731 0.28346 -0.04785 11721 2023-02-14 18:20:34,402 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.020256 Performance: 312.285 ns/day 0.077 hours/ns 36.144 steps/s 2023-02-14 18:20:35,093 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 141.4 -12949 15497 -28446 -28446 0.27179 0.28485 -0.047279 11759 2023-02-14 18:20:37,128 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020416 Performance: 312.296 ns/day 0.077 hours/ns 36.145 steps/s 2023-02-14 18:20:37,507 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 139.55 -13177 15294 -28472 -28472 0.27199 0.28615 -0.048155 11797 2023-02-14 18:20:39,789 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.020449 Performance: 312.325 ns/day 0.077 hours/ns 36.149 steps/s 2023-02-14 18:20:40,269 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 140.19 -13299 15365 -28664 -28664 0.27335 0.28699 -0.048174 11794 2023-02-14 18:20:42,450 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.020208 Performance: 312.353 ns/day 0.077 hours/ns 36.152 steps/s 2023-02-14 18:20:42,850 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 138.54 -13496 15184 -28680 -28680 0.27327 0.2872 -0.047203 11848 2023-02-14 18:20:45,149 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.020464 Performance: 312.371 ns/day 0.077 hours/ns 36.154 steps/s 2023-02-14 18:20:45,769 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 138.01 -13495 15126 -28621 -28621 0.27339 0.28709 -0.047088 11847 2023-02-14 18:20:47,805 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020268 Performance: 312.401 ns/day 0.077 hours/ns 36.157 steps/s 2023-02-14 18:20:48,475 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 140.89 -13067 15442 -28509 -28509 0.27419 0.28756 -0.047336 11908 2023-02-14 18:20:50,532 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020448 Performance: 312.411 ns/day 0.077 hours/ns 36.159 steps/s 2023-02-14 18:20:51,261 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42100 4210 140.21 -13395 15367 -28762 -28762 0.27525 0.28767 -0.048688 11910 2023-02-14 18:20:53,456 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020356 Performance: 312.369 ns/day 0.077 hours/ns 36.154 steps/s 2023-02-14 18:20:53,965 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 141.39 -13313 15497 -28810 -28810 0.27594 0.28708 -0.050631 11944 2023-02-14 18:20:56,188 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020413 Performance: 312.378 ns/day 0.077 hours/ns 36.155 steps/s 2023-02-14 18:20:56,880 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 139.88 -13411 15331 -28742 -28742 0.2752 0.28872 -0.050498 11972 2023-02-14 18:20:58,897 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020286 Performance: 312.393 ns/day 0.077 hours/ns 36.157 steps/s 2023-02-14 18:20:59,548 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 140.87 -13200 15440 -28640 -28640 0.27733 0.28908 -0.05046 11992 2023-02-14 18:21:01,624 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.020422 Performance: 312.403 ns/day 0.077 hours/ns 36.158 steps/s 2023-02-14 18:21:02,325 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 140.69 -13109 15420 -28529 -28529 0.27872 0.29032 -0.051279 12019 2023-02-14 18:21:04,365 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.020389 Performance: 312.410 ns/day 0.077 hours/ns 36.159 steps/s 2023-02-14 18:21:04,841 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 139.65 -13074 15306 -28380 -28380 0.28034 0.29169 -0.052346 12061 2023-02-14 18:21:07,062 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020519 Performance: 312.428 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 18:21:07,704 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 141.89 -12965 15552 -28517 -28517 0.28159 0.2932 -0.051127 12049 2023-02-14 18:21:09,766 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020359 Performance: 312.444 ns/day 0.077 hours/ns 36.163 steps/s 2023-02-14 18:21:10,388 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 140.84 -13153 15436 -28590 -28590 0.28162 0.29445 -0.051336 12106 2023-02-14 18:21:12,503 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020260 Performance: 312.451 ns/day 0.077 hours/ns 36.163 steps/s 2023-02-14 18:21:12,882 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 138.47 -13468 15177 -28644 -28644 0.28247 0.29505 -0.050546 12127 2023-02-14 18:21:15,288 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020483 Performance: 312.446 ns/day 0.077 hours/ns 36.163 steps/s 2023-02-14 18:21:15,791 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 140.39 -13127 15387 -28515 -28515 0.28223 0.29677 -0.050593 12175 2023-02-14 18:21:17,949 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.020320 Performance: 312.474 ns/day 0.077 hours/ns 36.166 steps/s 2023-02-14 18:21:18,779 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 140.99 -13191 15453 -28644 -28644 0.28358 0.29786 -0.05266 12179 2023-02-14 18:21:20,840 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020433 Performance: 312.441 ns/day 0.077 hours/ns 36.162 steps/s 2023-02-14 18:21:21,534 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 140.03 -13237 15347 -28585 -28585 0.28565 0.29654 -0.053355 12221 2023-02-14 18:21:23,611 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020375 Performance: 312.439 ns/day 0.077 hours/ns 36.162 steps/s 2023-02-14 18:21:24,335 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 140.7 -13096 15420 -28516 -28516 0.286 0.29752 -0.052651 12235 2023-02-14 18:21:26,352 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020183 Performance: 312.446 ns/day 0.077 hours/ns 36.163 steps/s 2023-02-14 18:21:27,098 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 139.76 -13455 15317 -28772 -28772 0.28672 0.2986 -0.052327 12284 2023-02-14 18:21:29,126 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.020495 Performance: 312.443 ns/day 0.077 hours/ns 36.162 steps/s 2023-02-14 18:21:29,817 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 140.51 -13225 15401 -28625 -28625 0.28807 0.29804 -0.051336 12314 2023-02-14 18:21:31,869 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020930 Performance: 312.449 ns/day 0.077 hours/ns 36.163 steps/s 2023-02-14 18:21:32,521 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 139.48 -13344 15287 -28632 -28632 0.29097 0.29861 -0.050003 12336 2023-02-14 18:21:34,673 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020452 Performance: 312.439 ns/day 0.077 hours/ns 36.162 steps/s 2023-02-14 18:21:35,344 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 140.29 -13363 15376 -28739 -28739 0.29023 0.29941 -0.050955 12368 2023-02-14 18:21:37,404 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020490 Performance: 312.448 ns/day 0.077 hours/ns 36.163 steps/s 2023-02-14 18:21:38,066 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 141.63 -13004 15523 -28526 -28526 0.29225 0.29807 -0.049603 12391 2023-02-14 18:21:40,220 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.020272 Performance: 312.435 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 18:21:40,903 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 141.47 -12908 15506 -28414 -28414 0.29198 0.29759 -0.048803 12438 2023-02-14 18:21:43,039 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.020439 Performance: 312.421 ns/day 0.077 hours/ns 36.160 steps/s 2023-02-14 18:21:43,592 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 141.33 -13046 15490 -28536 -28536 0.29282 0.29906 -0.050289 12421 2023-02-14 18:21:45,750 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020317 Performance: 312.435 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 18:21:46,190 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 140.21 -13313 15368 -28681 -28681 0.29312 0.30017 -0.050231 12460 2023-02-14 18:21:48,524 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020343 Performance: 312.433 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 18:21:49,275 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 141.05 -13068 15460 -28527 -28527 0.29522 0.30177 -0.050384 12482 2023-02-14 18:21:51,349 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.020497 Performance: 312.418 ns/day 0.077 hours/ns 36.159 steps/s 2023-02-14 18:21:52,032 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 140.1 -13011 15355 -28367 -28367 0.29659 0.30156 -0.052498 12506 2023-02-14 18:21:54,054 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.020435 Performance: 312.433 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 18:21:54,443 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 140.31 -13269 15378 -28648 -28648 0.29792 0.30177 -0.052612 12568 2023-02-14 18:21:56,764 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.020505 Performance: 312.447 ns/day 0.077 hours/ns 36.163 steps/s 2023-02-14 18:21:57,419 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 140.55 -13088 15404 -28492 -28492 0.29868 0.3028 -0.052251 12583 2023-02-14 18:21:59,458 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.020487 Performance: 312.465 ns/day 0.077 hours/ns 36.165 steps/s 2023-02-14 18:22:00,233 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 139 -13148 15234 -28383 -28383 0.29765 0.30303 -0.052422 12629 2023-02-14 18:22:02,287 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020491 Performance: 312.449 ns/day 0.077 hours/ns 36.163 steps/s 2023-02-14 18:22:02,992 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 139.16 -13149 15252 -28401 -28401 0.29838 0.30392 -0.052003 12654 2023-02-14 18:22:05,027 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020334 Performance: 312.455 ns/day 0.077 hours/ns 36.164 steps/s 2023-02-14 18:22:05,613 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 139.5 -13424 15290 -28714 -28714 0.2996 0.30419 -0.052917 12687 2023-02-14 18:22:07,764 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.020381 Performance: 312.462 ns/day 0.077 hours/ns 36.165 steps/s 2023-02-14 18:22:08,540 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 142.01 -13241 15564 -28805 -28805 0.2999 0.30567 -0.053089 12697 2023-02-14 18:22:10,652 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.020332 Performance: 312.432 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 18:22:11,371 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 140.56 -13280 15405 -28685 -28685 0.29872 0.30541 -0.052917 12718 2023-02-14 18:22:13,409 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020398 Performance: 312.434 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 18:22:13,897 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 142.58 -13174 15627 -28801 -28801 0.2991 0.30726 -0.052936 12743 2023-02-14 18:22:16,099 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.020273 Performance: 312.452 ns/day 0.077 hours/ns 36.163 steps/s 2023-02-14 18:22:16,743 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 141.13 -13135 15468 -28603 -28603 0.29853 0.30847 -0.052193 12772 2023-02-14 18:22:18,784 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.020273 Performance: 312.473 ns/day 0.077 hours/ns 36.166 steps/s 2023-02-14 18:22:19,474 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 141.46 -13110 15504 -28614 -28614 0.30118 0.31029 -0.051736 12788 2023-02-14 18:22:21,498 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.020431 Performance: 312.485 ns/day 0.077 hours/ns 36.167 steps/s 2023-02-14 18:22:22,131 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 140.86 -13097 15438 -28535 -28535 0.30219 0.31084 -0.051584 12833 2023-02-14 18:22:24,162 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.020394 Performance: 312.510 ns/day 0.077 hours/ns 36.170 steps/s 2023-02-14 18:22:24,718 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 140.49 -13104 15398 -28502 -28502 0.3044 0.31169 -0.050622 12856 2023-02-14 18:22:26,872 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.020198 Performance: 312.524 ns/day 0.077 hours/ns 36.172 steps/s 2023-02-14 18:22:27,382 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 139.8 -13111 15322 -28433 -28433 0.30623 0.31331 -0.050822 12873 2023-02-14 18:22:29,565 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.020391 Performance: 312.542 ns/day 0.077 hours/ns 36.174 steps/s 2023-02-14 18:22:30,162 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 140.58 -13107 15408 -28515 -28515 0.30718 0.31396 -0.050017 12879 2023-02-14 18:22:32,222 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020478 Performance: 312.568 ns/day 0.077 hours/ns 36.177 steps/s 2023-02-14 18:22:32,780 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 140.63 -12864 15413 -28277 -28277 0.30762 0.31392 -0.050412 12908 2023-02-14 18:22:34,902 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020335 Performance: 312.589 ns/day 0.077 hours/ns 36.179 steps/s 2023-02-14 18:22:35,618 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45900 4590 138.06 -13187 15132 -28319 -28319 0.30817 0.31447 -0.050917 12932 2023-02-14 18:22:37,660 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020346 Performance: 312.590 ns/day 0.077 hours/ns 36.179 steps/s 2023-02-14 18:22:38,373 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 141.63 -12885 15523 -28408 -28408 0.30934 0.3149 -0.052212 12979 2023-02-14 18:22:40,394 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020522 Performance: 312.598 ns/day 0.077 hours/ns 36.180 steps/s 2023-02-14 18:22:41,044 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 142.19 -12904 15584 -28488 -28488 0.30929 0.31436 -0.052527 12995 2023-02-14 18:22:43,083 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020396 Performance: 312.616 ns/day 0.077 hours/ns 36.182 steps/s 2023-02-14 18:22:43,487 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 140.13 -13010 15358 -28369 -28369 0.30966 0.31552 -0.051501 13054 2023-02-14 18:22:45,788 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020280 Performance: 312.630 ns/day 0.077 hours/ns 36.184 steps/s 2023-02-14 18:22:46,511 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 139.58 -13216 15299 -28515 -28515 0.31107 0.31604 -0.051584 13066 2023-02-14 18:22:48,530 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020312 Performance: 312.636 ns/day 0.077 hours/ns 36.185 steps/s 2023-02-14 18:22:49,213 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 140.75 -13366 15427 -28793 -28793 0.31238 0.3166 -0.051298 13091 2023-02-14 18:22:51,244 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.020450 Performance: 312.648 ns/day 0.077 hours/ns 36.186 steps/s 2023-02-14 18:22:51,895 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 139.6 -13221 15300 -28521 -28521 0.31289 0.31802 -0.051089 13117 2023-02-14 18:22:53,928 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020385 Performance: 312.667 ns/day 0.077 hours/ns 36.188 steps/s 2023-02-14 18:22:54,470 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 139.34 -13365 15272 -28637 -28637 0.31345 0.31809 -0.051393 13127 2023-02-14 18:22:56,595 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020249 Performance: 312.690 ns/day 0.077 hours/ns 36.191 steps/s 2023-02-14 18:22:57,209 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 140.17 -13190 15363 -28552 -28552 0.31382 0.31847 -0.052965 13188 2023-02-14 18:22:59,269 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.020354 Performance: 312.712 ns/day 0.077 hours/ns 36.194 steps/s 2023-02-14 18:22:59,895 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 137.95 -13369 15119 -28488 -28488 0.31496 0.32042 -0.053794 13209 2023-02-14 18:23:01,940 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.021890 Performance: 312.734 ns/day 0.077 hours/ns 36.196 steps/s 2023-02-14 18:23:02,579 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 4690 139.68 -13203 15309 -28512 -28512 0.31733 0.32015 -0.053489 13198 2023-02-14 18:23:04,596 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.020367 Performance: 312.760 ns/day 0.077 hours/ns 36.199 steps/s 2023-02-14 18:23:05,049 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 140.94 -12882 15447 -28329 -28329 0.3176 0.32112 -0.052851 13242 2023-02-14 18:23:07,242 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.020439 Performance: 312.788 ns/day 0.077 hours/ns 36.202 steps/s 2023-02-14 18:23:07,860 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 139.31 -13194 15268 -28462 -28462 0.32019 0.32184 -0.05246 13276 2023-02-14 18:23:09,882 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020264 Performance: 312.817 ns/day 0.077 hours/ns 36.206 steps/s 2023-02-14 18:23:10,392 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 141.36 -13182 15493 -28675 -28675 0.32053 0.32228 -0.05307 13289 2023-02-14 18:23:12,535 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020406 Performance: 312.843 ns/day 0.077 hours/ns 36.209 steps/s 2023-02-14 18:23:13,196 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 139.5 -13135 15290 -28425 -28425 0.32148 0.32291 -0.053165 13305 2023-02-14 18:23:15,221 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020382 Performance: 312.861 ns/day 0.077 hours/ns 36.211 steps/s 2023-02-14 18:23:15,732 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 139.26 -13198 15263 -28461 -28461 0.3207 0.32288 -0.053322 13338 2023-02-14 18:23:17,857 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020381 Performance: 312.891 ns/day 0.077 hours/ns 36.214 steps/s 2023-02-14 18:23:18,579 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 139.54 -13297 15293 -28590 -28590 0.32122 0.32444 -0.054155 13359 2023-02-14 18:23:20,641 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.020423 Performance: 312.886 ns/day 0.077 hours/ns 36.214 steps/s 2023-02-14 18:23:21,162 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 137.89 -13562 15113 -28675 -28675 0.32198 0.32524 -0.055832 13401 2023-02-14 18:23:23,294 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020268 Performance: 312.912 ns/day 0.077 hours/ns 36.217 steps/s 2023-02-14 18:23:23,990 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 138.49 -13207 15179 -28386 -28386 0.32333 0.32521 -0.055184 13404 2023-02-14 18:23:26,007 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020264 Performance: 312.923 ns/day 0.077 hours/ns 36.218 steps/s 2023-02-14 18:23:26,642 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 142.19 -12756 15584 -28340 -28340 0.32475 0.32531 -0.054365 13447 2023-02-14 18:23:28,798 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.020393 Performance: 312.916 ns/day 0.077 hours/ns 36.217 steps/s 2023-02-14 18:23:29,513 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 141 -12721 15454 -28175 -28175 0.32446 0.32657 -0.055527 13477 2023-02-14 18:23:31,535 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020240 Performance: 312.922 ns/day 0.077 hours/ns 36.218 steps/s 2023-02-14 18:23:32,130 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 139.63 -12876 15304 -28180 -28180 0.32594 0.32796 -0.054594 13493 2023-02-14 18:23:34,232 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020214 Performance: 312.937 ns/day 0.077 hours/ns 36.220 steps/s 2023-02-14 18:23:34,867 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 138.32 -13406 15160 -28566 -28566 0.32775 0.32829 -0.055127 13517 2023-02-14 18:23:36,929 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.020382 Performance: 312.952 ns/day 0.077 hours/ns 36.221 steps/s 2023-02-14 18:23:37,426 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 138.89 -13466 15223 -28689 -28689 0.32819 0.32931 -0.054965 13522 2023-02-14 18:23:39,719 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020338 Performance: 312.945 ns/day 0.077 hours/ns 36.221 steps/s 2023-02-14 18:23:40,344 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 140.73 -13202 15424 -28627 -28627 0.32924 0.33046 -0.054365 13573 2023-02-14 18:23:42,384 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.020466 Performance: 312.968 ns/day 0.077 hours/ns 36.223 steps/s 2023-02-14 18:23:42,942 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 138.47 -13427 15176 -28603 -28603 0.3296 0.32998 -0.054279 13593 2023-02-14 18:23:45,073 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020205 Performance: 312.984 ns/day 0.077 hours/ns 36.225 steps/s 2023-02-14 18:23:45,714 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 140.77 -13339 15428 -28767 -28767 0.32916 0.3304 -0.053965 13621 2023-02-14 18:23:47,744 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020324 Performance: 313.005 ns/day 0.077 hours/ns 36.227 steps/s 2023-02-14 18:23:48,509 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 137.86 -13802 15109 -28911 -28911 0.32878 0.32975 -0.053932 13658 2023-02-14 18:23:50,524 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.020337 Performance: 313.000 ns/day 0.077 hours/ns 36.227 steps/s 2023-02-14 18:23:51,144 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 139.52 -13476 15292 -28768 -28768 0.32947 0.33133 -0.053946 13658 2023-02-14 18:23:53,181 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.020366 Performance: 313.025 ns/day 0.077 hours/ns 36.230 steps/s 2023-02-14 18:23:53,609 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 139.92 -13426 15335 -28761 -28761 0.33023 0.33139 -0.054003 13664 2023-02-14 18:23:55,901 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020238 Performance: 313.034 ns/day 0.077 hours/ns 36.231 steps/s 2023-02-14 18:23:56,440 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 139.14 -13293 15250 -28543 -28543 0.33232 0.33306 -0.054098 13701 2023-02-14 18:23:58,528 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020244 Performance: 313.065 ns/day 0.077 hours/ns 36.234 steps/s 2023-02-14 18:23:58,893 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 137.25 -13368 15043 -28410 -28410 0.33389 0.33413 -0.055108 13740 2023-02-14 18:24:01,158 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020394 Performance: 313.095 ns/day 0.077 hours/ns 36.238 steps/s 2023-02-14 18:24:01,781 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 140.85 -13255 15437 -28692 -28692 0.33484 0.33575 -0.056689 13746 2023-02-14 18:24:03,826 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.020413 Performance: 313.116 ns/day 0.077 hours/ns 36.240 steps/s 2023-02-14 18:24:04,234 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 142.33 -12867 15599 -28467 -28467 0.33716 0.33697 -0.055622 13781 2023-02-14 18:24:06,513 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.020282 Performance: 313.132 ns/day 0.077 hours/ns 36.242 steps/s 2023-02-14 18:24:07,004 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 140.63 -13005 15413 -28418 -28418 0.33815 0.33737 -0.055965 13802 2023-02-14 18:24:09,163 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020273 Performance: 313.157 ns/day 0.077 hours/ns 36.245 steps/s 2023-02-14 18:24:09,828 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49400 4940 140.21 -13193 15368 -28561 -28561 0.33821 0.33691 -0.057032 13842 2023-02-14 18:24:11,848 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.020251 Performance: 313.175 ns/day 0.077 hours/ns 36.247 steps/s 2023-02-14 18:24:12,408 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 140.34 -13097 15382 -28478 -28478 0.33829 0.33674 -0.057908 13886 2023-02-14 18:24:14,502 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.020319 Performance: 313.199 ns/day 0.077 hours/ns 36.250 steps/s 2023-02-14 18:24:15,145 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 138.65 -13270 15196 -28466 -28466 0.34059 0.33747 -0.058956 13921 2023-02-14 18:24:17,162 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.020353 Performance: 313.221 ns/day 0.077 hours/ns 36.252 steps/s 2023-02-14 18:24:17,557 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 139.05 -13127 15240 -28367 -28367 0.34048 0.33686 -0.059803 13945 2023-02-14 18:24:19,860 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020364 Performance: 313.235 ns/day 0.077 hours/ns 36.254 steps/s 2023-02-14 18:24:20,444 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 141.17 -12907 15472 -28379 -28379 0.34093 0.33724 -0.05947 13960 2023-02-14 18:24:22,538 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020413 Performance: 313.253 ns/day 0.077 hours/ns 36.256 steps/s 2023-02-14 18:24:22,892 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 141.91 -12804 15553 -28358 -28358 0.3415 0.33796 -0.059356 13991 2023-02-14 18:24:25,168 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.020418 Performance: 313.282 ns/day 0.077 hours/ns 36.260 steps/s 2023-02-14 18:24:25,805 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 140.32 -13085 15380 -28464 -28464 0.34074 0.33811 -0.059118 14002 2023-02-14 18:24:27,831 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.020280 Performance: 313.304 ns/day 0.077 hours/ns 36.262 steps/s 2023-02-14 18:24:28,321 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 138.92 -13358 15226 -28583 -28583 0.34173 0.3388 -0.059127 14047 2023-02-14 18:24:30,516 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.020541 Performance: 313.320 ns/day 0.077 hours/ns 36.264 steps/s 2023-02-14 18:24:30,912 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 143.8 -12771 15761 -28532 -28532 0.34314 0.33962 -0.059432 14070 2023-02-14 18:24:33,221 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020188 Performance: 313.332 ns/day 0.077 hours/ns 36.265 steps/s 2023-02-14 18:24:33,877 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 141.68 -12999 15528 -28527 -28527 0.34272 0.34067 -0.059737 14088 2023-02-14 18:24:35,917 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020450 Performance: 313.346 ns/day 0.077 hours/ns 36.267 steps/s 2023-02-14 18:24:36,433 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 140.84 -13037 15436 -28473 -28473 0.34379 0.34104 -0.059051 14119 2023-02-14 18:24:38,589 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020397 Performance: 313.365 ns/day 0.077 hours/ns 36.269 steps/s 2023-02-14 18:24:39,292 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 138.54 -13201 15185 -28386 -28386 0.34391 0.34229 -0.059356 14135 2023-02-14 18:24:41,315 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.020458 Performance: 313.372 ns/day 0.077 hours/ns 36.270 steps/s 2023-02-14 18:24:41,764 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 142.47 -12822 15614 -28436 -28436 0.34498 0.3419 -0.060899 14154 2023-02-14 18:24:43,952 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020288 Performance: 313.399 ns/day 0.077 hours/ns 36.273 steps/s 2023-02-14 18:24:44,340 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 140.45 -12956 15393 -28349 -28349 0.34456 0.34238 -0.061832 14186 2023-02-14 18:24:46,614 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020277 Performance: 313.420 ns/day 0.077 hours/ns 36.275 steps/s 2023-02-14 18:24:47,270 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 140.62 -13123 15412 -28535 -28535 0.34558 0.34318 -0.063394 14248 2023-02-14 18:24:49,366 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.020353 Performance: 313.421 ns/day 0.077 hours/ns 36.276 steps/s 2023-02-14 18:24:49,982 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 139.53 -13093 15293 -28386 -28386 0.3457 0.3449 -0.064689 14289 2023-02-14 18:24:52,043 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.021862 Performance: 313.439 ns/day 0.077 hours/ns 36.278 steps/s 2023-02-14 18:24:52,673 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 142.04 -12866 15568 -28434 -28434 0.34653 0.3444 -0.065299 14289 2023-02-14 18:24:54,692 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.020371 Performance: 313.463 ns/day 0.077 hours/ns 36.280 steps/s 2023-02-14 18:24:55,345 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 138.77 -13334 15209 -28544 -28544 0.34817 0.34666 -0.065032 14301 2023-02-14 18:24:57,366 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020299 Performance: 313.481 ns/day 0.077 hours/ns 36.283 steps/s 2023-02-14 18:24:57,764 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 137.68 -13422 15090 -28512 -28512 0.34924 0.34751 -0.065032 14322 2023-02-14 18:25:00,138 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.020366 Performance: 313.478 ns/day 0.077 hours/ns 36.282 steps/s 2023-02-14 18:25:00,720 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 141.35 -13093 15492 -28585 -28585 0.35003 0.3484 -0.065385 14345 2023-02-14 18:25:02,831 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020360 Performance: 313.492 ns/day 0.077 hours/ns 36.284 steps/s 2023-02-14 18:25:03,491 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 141.35 -13105 15492 -28597 -28597 0.35048 0.34821 -0.063756 14355 2023-02-14 18:25:05,528 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020456 Performance: 313.505 ns/day 0.077 hours/ns 36.285 steps/s 2023-02-14 18:25:06,201 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 141.39 -13080 15496 -28576 -28576 0.35121 0.34955 -0.062896 14396 2023-02-14 18:25:08,219 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.020406 Performance: 313.519 ns/day 0.077 hours/ns 36.287 steps/s 2023-02-14 18:25:08,676 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 139.59 -13067 15299 -28366 -28366 0.35106 0.35034 -0.062956 14423 2023-02-14 18:25:10,888 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.020328 Performance: 313.538 ns/day 0.077 hours/ns 36.289 steps/s 2023-02-14 18:25:11,333 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 139.42 -13378 15281 -28659 -28659 0.35189 0.35061 -0.063013 14445 2023-02-14 18:25:13,595 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020518 Performance: 313.549 ns/day 0.077 hours/ns 36.290 steps/s 2023-02-14 18:25:13,981 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 139.52 -13274 15291 -28565 -28565 0.35437 0.35266 -0.063785 14473 2023-02-14 18:25:16,310 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020186 Performance: 313.558 ns/day 0.077 hours/ns 36.291 steps/s 2023-02-14 18:25:16,965 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 137.47 -13411 15067 -28478 -28478 0.3537 0.35267 -0.064308 14507 2023-02-14 18:25:19,017 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.020282 Performance: 313.568 ns/day 0.077 hours/ns 36.293 steps/s 2023-02-14 18:25:19,462 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 139.3 -13407 15268 -28675 -28675 0.35366 0.35332 -0.065251 14535 2023-02-14 18:25:21,798 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020352 Performance: 313.563 ns/day 0.077 hours/ns 36.292 steps/s 2023-02-14 18:25:22,392 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 141.18 -13101 15473 -28575 -28575 0.3537 0.3523 -0.064366 14538 2023-02-14 18:25:24,455 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020342 Performance: 313.584 ns/day 0.077 hours/ns 36.294 steps/s 2023-02-14 18:25:25,140 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 141.17 -13100 15473 -28572 -28572 0.35227 0.35373 -0.06507 14578 2023-02-14 18:25:27,325 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020414 Performance: 313.559 ns/day 0.077 hours/ns 36.292 steps/s 2023-02-14 18:25:28,208 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 139.66 -13057 15307 -28364 -28364 0.35236 0.35364 -0.06587 14614 2023-02-14 18:25:30,248 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020384 Performance: 313.523 ns/day 0.077 hours/ns 36.287 steps/s 2023-02-14 18:25:31,336 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 138.37 -13344 15166 -28510 -28510 0.35213 0.35482 -0.06667 14629 2023-02-14 18:25:33,373 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020280 Performance: 313.443 ns/day 0.077 hours/ns 36.278 steps/s 2023-02-14 18:25:33,900 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 139.73 -13126 15314 -28440 -28440 0.35233 0.35497 -0.06769 14650 2023-02-14 18:25:36,344 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.020246 Performance: 313.397 ns/day 0.077 hours/ns 36.273 steps/s 2023-02-14 18:25:37,409 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 139.91 -13097 15335 -28431 -28431 0.35293 0.35427 -0.067366 14689 2023-02-14 18:25:39,428 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020278 Performance: 313.326 ns/day 0.077 hours/ns 36.265 steps/s 2023-02-14 18:25:39,813 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 138.28 -13295 15155 -28451 -28451 0.35181 0.35436 -0.067166 14739 2023-02-14 18:25:42,085 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.021841 Performance: 313.348 ns/day 0.077 hours/ns 36.267 steps/s 2023-02-14 18:25:42,982 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 139.87 -13096 15330 -28426 -28426 0.35225 0.35391 -0.066747 14765 2023-02-14 18:25:45,001 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.020353 Performance: 313.314 ns/day 0.077 hours/ns 36.263 steps/s 2023-02-14 18:25:45,693 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 140.81 -13039 15433 -28472 -28472 0.35234 0.35461 -0.067747 14796 2023-02-14 18:25:47,894 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.020316 Performance: 313.284 ns/day 0.077 hours/ns 36.260 steps/s 2023-02-14 18:25:48,724 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 138.89 -13058 15222 -28280 -28280 0.35351 0.35362 -0.067128 14812 2023-02-14 18:25:50,861 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.020173 Performance: 313.240 ns/day 0.077 hours/ns 36.255 steps/s 2023-02-14 18:25:51,592 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 141.18 -13087 15473 -28560 -28560 0.35406 0.35583 -0.066089 14842 2023-02-14 18:25:53,707 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020339 Performance: 313.221 ns/day 0.077 hours/ns 36.252 steps/s 2023-02-14 18:25:54,334 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 138.72 -13138 15204 -28342 -28342 0.35587 0.35572 -0.067089 14857 2023-02-14 18:25:56,501 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020355 Performance: 313.213 ns/day 0.077 hours/ns 36.252 steps/s 2023-02-14 18:25:57,148 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 5330 140.97 -12941 15450 -28392 -28392 0.35596 0.3556 -0.067775 14897 2023-02-14 18:25:59,167 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020460 Performance: 313.233 ns/day 0.077 hours/ns 36.254 steps/s 2023-02-14 18:25:59,826 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 140.37 -13078 15384 -28463 -28463 0.3568 0.35806 -0.066613 14901 2023-02-14 18:26:01,844 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.020340 Performance: 313.250 ns/day 0.077 hours/ns 36.256 steps/s 2023-02-14 18:26:02,362 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 137.61 -13255 15082 -28338 -28338 0.35882 0.35831 -0.066061 14912 2023-02-14 18:26:06,155 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020390 Performance: 312.922 ns/day 0.077 hours/ns 36.218 steps/s 2023-02-14 18:26:06,546 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 140.84 -12961 15437 -28397 -28397 0.35781 0.35925 -0.065756 14943 2023-02-14 18:26:08,819 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020268 Performance: 312.942 ns/day 0.077 hours/ns 36.220 steps/s 2023-02-14 18:26:09,399 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 138.63 -13244 15194 -28438 -28438 0.35777 0.35994 -0.06568 14961 2023-02-14 18:26:11,460 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020493 Performance: 312.968 ns/day 0.077 hours/ns 36.223 steps/s 2023-02-14 18:26:12,383 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 141.34 -12968 15491 -28459 -28459 0.35747 0.36095 -0.066099 14972 2023-02-14 18:26:14,532 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.020587 Performance: 312.902 ns/day 0.077 hours/ns 36.216 steps/s 2023-02-14 18:26:15,257 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 141.99 -12843 15562 -28405 -28405 0.35943 0.36358 -0.066023 15024 2023-02-14 18:26:17,274 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.020541 Performance: 312.906 ns/day 0.077 hours/ns 36.216 steps/s 2023-02-14 18:26:17,995 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 140.54 -13114 15403 -28517 -28517 0.36055 0.365 -0.06667 15039 2023-02-14 18:26:20,018 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020415 Performance: 312.910 ns/day 0.077 hours/ns 36.216 steps/s 2023-02-14 18:26:20,644 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 138.26 -13307 15153 -28460 -28460 0.36002 0.36681 -0.069013 15081 2023-02-14 18:26:22,682 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020412 Performance: 312.930 ns/day 0.077 hours/ns 36.219 steps/s 2023-02-14 18:26:23,038 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 139.25 -13079 15262 -28341 -28341 0.3608 0.36696 -0.068709 15109 2023-02-14 18:26:25,348 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020294 Performance: 312.950 ns/day 0.077 hours/ns 36.221 steps/s 2023-02-14 18:26:25,942 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 139.7 -13119 15311 -28430 -28430 0.36109 0.36867 -0.06789 15140 2023-02-14 18:26:27,961 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.020543 Performance: 312.981 ns/day 0.077 hours/ns 36.225 steps/s 2023-02-14 18:26:28,731 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 140.46 -13086 15394 -28480 -28480 0.36265 0.36946 -0.067585 15165 2023-02-14 18:26:30,791 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.020392 Performance: 312.966 ns/day 0.077 hours/ns 36.223 steps/s 2023-02-14 18:26:31,277 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 138.28 -13162 15155 -28317 -28317 0.36299 0.37004 -0.067613 15198 2023-02-14 18:26:33,489 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020387 Performance: 312.979 ns/day 0.077 hours/ns 36.224 steps/s 2023-02-14 18:26:34,201 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54600 5460 137.91 -13419 15116 -28534 -28534 0.36492 0.37006 -0.067566 15225 2023-02-14 18:26:36,223 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020323 Performance: 312.985 ns/day 0.077 hours/ns 36.225 steps/s 2023-02-14 18:26:36,741 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 140.8 -13123 15432 -28554 -28554 0.3668 0.36943 -0.066747 15235 2023-02-14 18:26:38,926 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.020540 Performance: 312.997 ns/day 0.077 hours/ns 36.226 steps/s 2023-02-14 18:26:39,520 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 137.4 -13372 15059 -28431 -28431 0.36735 0.36993 -0.067432 15259 2023-02-14 18:26:41,811 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.020332 Performance: 312.971 ns/day 0.077 hours/ns 36.223 steps/s 2023-02-14 18:26:42,467 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 140.11 -13148 15356 -28504 -28504 0.36791 0.37239 -0.066632 15278 2023-02-14 18:26:44,495 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020280 Performance: 312.987 ns/day 0.077 hours/ns 36.225 steps/s 2023-02-14 18:26:45,065 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 138.04 -13304 15130 -28433 -28433 0.36897 0.37265 -0.066575 15321 2023-02-14 18:26:47,313 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.020486 Performance: 312.975 ns/day 0.077 hours/ns 36.224 steps/s 2023-02-14 18:26:49,885 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 139.91 -13344 15335 -28678 -28678 0.36932 0.3737 -0.066947 15337 2023-02-14 18:26:51,910 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.021773 Performance: 312.598 ns/day 0.077 hours/ns 36.180 steps/s 2023-02-14 18:26:52,547 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 141.16 -13018 15472 -28490 -28490 0.37164 0.37457 -0.066813 15392 2023-02-14 18:26:54,637 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020498 Performance: 312.606 ns/day 0.077 hours/ns 36.181 steps/s 2023-02-14 18:26:55,935 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 140.76 -13091 15427 -28518 -28518 0.37316 0.37486 -0.066566 15423 2023-02-14 18:26:57,961 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020393 Performance: 312.491 ns/day 0.077 hours/ns 36.168 steps/s 2023-02-14 18:26:58,404 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 141.25 -13339 15481 -28821 -28821 0.37324 0.37636 -0.068118 15432 2023-02-14 18:27:00,633 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020395 Performance: 312.510 ns/day 0.077 hours/ns 36.170 steps/s 2023-02-14 18:27:01,300 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 141.55 -13183 15514 -28698 -28698 0.37326 0.37785 -0.069261 15446 2023-02-14 18:27:03,358 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020252 Performance: 312.518 ns/day 0.077 hours/ns 36.171 steps/s 2023-02-14 18:27:04,074 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 139.59 -13436 15300 -28735 -28735 0.37444 0.37852 -0.06968 15510 2023-02-14 18:27:06,127 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020411 Performance: 312.518 ns/day 0.077 hours/ns 36.171 steps/s 2023-02-14 18:27:06,652 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 140.95 -13497 15448 -28945 -28945 0.3748 0.37857 -0.069871 15521 2023-02-14 18:27:08,840 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.020467 Performance: 312.528 ns/day 0.077 hours/ns 36.172 steps/s 2023-02-14 18:27:13,464 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55800 5580 137.92 -13708 15116 -28824 -28824 0.37579 0.37972 -0.068766 15568 2023-02-14 18:27:15,761 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020160 Performance: 311.690 ns/day 0.077 hours/ns 36.075 steps/s 2023-02-14 18:27:17,226 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 141.87 -13386 15549 -28935 -28935 0.3772 0.38101 -0.068061 15598 2023-02-14 18:27:19,332 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020275 Performance: 311.529 ns/day 0.077 hours/ns 36.057 steps/s 2023-02-14 18:27:20,327 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 5600 138.92 -13691 15226 -28917 -28917 0.37774 0.38097 -0.067128 15608 2023-02-14 18:27:22,380 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020362 Performance: 311.474 ns/day 0.077 hours/ns 36.050 steps/s 2023-02-14 18:27:23,118 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 141.02 -13438 15456 -28894 -28894 0.37894 0.38149 -0.068575 15598 2023-02-14 18:27:25,307 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020451 Performance: 311.444 ns/day 0.077 hours/ns 36.047 steps/s 2023-02-14 18:27:25,884 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 140.51 -13411 15400 -28811 -28811 0.38029 0.38282 -0.069147 15658 2023-02-14 18:27:28,114 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020377 Performance: 311.437 ns/day 0.077 hours/ns 36.046 steps/s 2023-02-14 18:27:28,831 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 141.42 -13044 15500 -28544 -28544 0.3814 0.38498 -0.069299 15675 2023-02-14 18:27:31,241 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020454 Performance: 311.367 ns/day 0.077 hours/ns 36.038 steps/s 2023-02-14 18:27:31,931 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 139.75 -13412 15317 -28728 -28728 0.38264 0.38607 -0.069371 15697 2023-02-14 18:27:34,216 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020463 Performance: 311.327 ns/day 0.077 hours/ns 36.033 steps/s 2023-02-14 18:27:35,401 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 141.5 -13087 15508 -28596 -28596 0.38402 0.38623 -0.069413 15730 2023-02-14 18:27:37,648 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.020452 Performance: 311.197 ns/day 0.077 hours/ns 36.018 steps/s 2023-02-14 18:27:38,275 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 140.45 -13444 15394 -28838 -28838 0.38426 0.38718 -0.070399 15751 2023-02-14 18:27:40,360 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.020475 Performance: 311.210 ns/day 0.077 hours/ns 36.020 steps/s 2023-02-14 18:27:40,894 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 141.05 -13180 15459 -28639 -28639 0.38696 0.38745 -0.071437 15792 2023-02-14 18:27:43,082 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020503 Performance: 311.221 ns/day 0.077 hours/ns 36.021 steps/s 2023-02-14 18:27:43,683 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 140.66 -13086 15416 -28502 -28502 0.38856 0.38791 -0.070994 15843 2023-02-14 18:27:45,717 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020400 Performance: 311.248 ns/day 0.077 hours/ns 36.024 steps/s 2023-02-14 18:27:46,548 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 141.71 -13054 15531 -28585 -28585 0.3892 0.38838 -0.07109 15853 2023-02-14 18:27:48,839 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020331 Performance: 311.180 ns/day 0.077 hours/ns 36.016 steps/s 2023-02-14 18:27:49,518 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 140.49 -13429 15398 -28827 -28827 0.39033 0.3875 -0.073604 15890 2023-02-14 18:27:51,564 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.020295 Performance: 311.190 ns/day 0.077 hours/ns 36.017 steps/s 2023-02-14 18:27:52,193 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 138.5 -13528 15179 -28707 -28707 0.3908 0.38905 -0.074404 15920 2023-02-14 18:27:54,798 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020475 Performance: 311.101 ns/day 0.077 hours/ns 36.007 steps/s 2023-02-14 18:27:55,306 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 140.74 -13326 15426 -28751 -28751 0.39109 0.38928 -0.075433 15951 2023-02-14 18:27:57,484 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020305 Performance: 311.119 ns/day 0.077 hours/ns 36.009 steps/s 2023-02-14 18:27:58,155 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 139.23 -13464 15259 -28723 -28723 0.39099 0.38823 -0.076804 15986 2023-02-14 18:28:00,192 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020466 Performance: 311.132 ns/day 0.077 hours/ns 36.011 steps/s 2023-02-14 18:28:00,715 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 141.08 -13264 15462 -28727 -28727 0.39144 0.38966 -0.0775 15998 2023-02-14 18:28:02,893 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.020316 Performance: 311.147 ns/day 0.077 hours/ns 36.012 steps/s 2023-02-14 18:28:04,195 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 138.8 -13491 15212 -28703 -28703 0.39105 0.38985 -0.0777 16052 2023-02-14 18:28:06,445 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.020425 Performance: 310.996 ns/day 0.077 hours/ns 35.995 steps/s 2023-02-14 18:28:07,109 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 140.45 -13232 15393 -28626 -28626 0.39204 0.39084 -0.078366 16055 2023-02-14 18:28:09,128 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020404 Performance: 311.015 ns/day 0.077 hours/ns 35.997 steps/s 2023-02-14 18:28:09,639 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 140.45 -13401 15394 -28795 -28795 0.39284 0.39096 -0.077738 16077 2023-02-14 18:28:11,757 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020562 Performance: 311.044 ns/day 0.077 hours/ns 36.000 steps/s 2023-02-14 18:28:12,214 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 139.34 -13516 15272 -28788 -28788 0.3924 0.39189 -0.077109 16124 2023-02-14 18:28:14,464 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020359 Performance: 311.057 ns/day 0.077 hours/ns 36.002 steps/s 2023-02-14 18:28:15,200 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 140.06 -13242 15351 -28593 -28593 0.39236 0.39263 -0.077662 16164 2023-02-14 18:28:17,466 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020332 Performance: 311.014 ns/day 0.077 hours/ns 35.997 steps/s 2023-02-14 18:28:18,181 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 139.6 -13315 15300 -28615 -28615 0.3921 0.39408 -0.07628 16185 2023-02-14 18:28:20,198 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.020381 Performance: 311.023 ns/day 0.077 hours/ns 35.998 steps/s 2023-02-14 18:28:20,584 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 139.68 -13395 15309 -28704 -28704 0.393 0.39549 -0.076881 16201 2023-02-14 18:28:22,879 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020444 Performance: 311.041 ns/day 0.077 hours/ns 36.000 steps/s 2023-02-14 18:28:23,598 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 141.32 -13193 15489 -28682 -28682 0.39388 0.39694 -0.07509 16211 2023-02-14 18:28:25,617 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.020399 Performance: 311.049 ns/day 0.077 hours/ns 36.001 steps/s 2023-02-14 18:28:26,084 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 141.32 -13448 15488 -28936 -28936 0.39545 0.39819 -0.07488 16246 2023-02-14 18:28:28,284 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.020554 Performance: 311.070 ns/day 0.077 hours/ns 36.004 steps/s 2023-02-14 18:28:28,894 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 140.97 -13210 15450 -28661 -28661 0.39486 0.39941 -0.075442 16280 2023-02-14 18:28:30,930 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.020239 Performance: 311.096 ns/day 0.077 hours/ns 36.006 steps/s 2023-02-14 18:28:31,504 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 139.59 -13604 15299 -28903 -28903 0.39461 0.40124 -0.076319 16315 2023-02-14 18:28:33,639 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.020508 Performance: 311.109 ns/day 0.077 hours/ns 36.008 steps/s 2023-02-14 18:28:34,271 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 137.9 -13794 15114 -28908 -28908 0.39492 0.40438 -0.076842 16338 2023-02-14 18:28:36,292 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020197 Performance: 311.132 ns/day 0.077 hours/ns 36.011 steps/s 2023-02-14 18:28:36,805 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 144.37 -13179 15824 -29003 -29003 0.39595 0.40566 -0.076519 16342 2023-02-14 18:28:38,936 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020244 Performance: 311.158 ns/day 0.077 hours/ns 36.014 steps/s 2023-02-14 18:28:39,621 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 138.33 -13635 15162 -28796 -28796 0.39678 0.40621 -0.076023 16379 2023-02-14 18:28:41,807 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020334 Performance: 311.140 ns/day 0.077 hours/ns 36.012 steps/s 2023-02-14 18:28:42,439 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 141.93 -13322 15556 -28878 -28878 0.39663 0.40767 -0.075738 16371 2023-02-14 18:28:44,458 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020282 Performance: 311.164 ns/day 0.077 hours/ns 36.014 steps/s 2023-02-14 18:28:45,002 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 5900 140.8 -13265 15432 -28697 -28697 0.39736 0.4073 -0.075947 16418 2023-02-14 18:28:47,131 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020449 Performance: 311.183 ns/day 0.077 hours/ns 36.017 steps/s 2023-02-14 18:28:47,782 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 138.73 -13487 15205 -28692 -28692 0.39865 0.40595 -0.076804 16456 2023-02-14 18:28:49,797 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.020394 Performance: 311.204 ns/day 0.077 hours/ns 36.019 steps/s 2023-02-14 18:28:50,419 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 138.44 -13580 15174 -28754 -28754 0.39857 0.40715 -0.077528 16474 2023-02-14 18:28:52,467 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020413 Performance: 311.224 ns/day 0.077 hours/ns 36.021 steps/s 2023-02-14 18:28:53,074 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 139.46 -13681 15285 -28966 -28966 0.4007 0.40894 -0.077014 16495 2023-02-14 18:28:55,094 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020301 Performance: 311.252 ns/day 0.077 hours/ns 36.025 steps/s 2023-02-14 18:28:55,743 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 140.82 -13405 15434 -28838 -28838 0.39987 0.41096 -0.077052 16530 2023-02-14 18:28:57,762 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020357 Performance: 311.273 ns/day 0.077 hours/ns 36.027 steps/s 2023-02-14 18:28:58,155 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 140.43 -13434 15392 -28826 -28826 0.40155 0.41052 -0.077681 16550 2023-02-14 18:29:00,419 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020299 Performance: 311.295 ns/day 0.077 hours/ns 36.030 steps/s 2023-02-14 18:29:00,943 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 139.35 -13281 15272 -28553 -28553 0.40305 0.4101 -0.076919 16586 2023-02-14 18:29:03,085 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020317 Performance: 311.316 ns/day 0.077 hours/ns 36.032 steps/s 2023-02-14 18:29:03,451 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 139.46 -13335 15285 -28619 -28619 0.40298 0.41187 -0.07585 16610 2023-02-14 18:29:05,720 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020519 Performance: 311.342 ns/day 0.077 hours/ns 36.035 steps/s 2023-02-14 18:29:06,278 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 139.96 -13371 15340 -28711 -28711 0.4032 0.41248 -0.075719 16651 2023-02-14 18:29:08,380 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020344 Performance: 311.363 ns/day 0.077 hours/ns 36.037 steps/s 2023-02-14 18:29:08,954 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 140.78 -13128 15429 -28557 -28557 0.40362 0.41557 -0.075776 16666 2023-02-14 18:29:11,083 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.020427 Performance: 311.377 ns/day 0.077 hours/ns 36.039 steps/s 2023-02-14 18:29:11,670 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 139.94 -13389 15337 -28726 -28726 0.40581 0.41646 -0.075623 16715 2023-02-14 18:29:13,785 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020340 Performance: 311.390 ns/day 0.077 hours/ns 36.041 steps/s 2023-02-14 18:29:14,434 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 139.59 -13446 15300 -28745 -28745 0.40583 0.41835 -0.075788 16720 2023-02-14 18:29:16,474 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.020386 Performance: 311.407 ns/day 0.077 hours/ns 36.042 steps/s 2023-02-14 18:29:16,979 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 140.02 -13251 15346 -28597 -28597 0.40566 0.41797 -0.074709 16756 2023-02-14 18:29:19,114 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020281 Performance: 311.432 ns/day 0.077 hours/ns 36.045 steps/s 2023-02-14 18:29:19,984 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 6030 139.61 -13343 15301 -28645 -28645 0.4064 0.4206 -0.074557 16780 2023-02-14 18:29:22,039 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.021816 Performance: 311.404 ns/day 0.077 hours/ns 36.042 steps/s 2023-02-14 18:29:22,558 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 139.98 -13380 15342 -28722 -28722 0.40557 0.4222 -0.074061 16796 2023-02-14 18:29:24,692 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020252 Performance: 311.426 ns/day 0.077 hours/ns 36.045 steps/s 2023-02-14 18:29:25,402 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 140.59 -13260 15409 -28668 -28668 0.40596 0.42206 -0.073852 16823 2023-02-14 18:29:27,440 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020340 Performance: 311.431 ns/day 0.077 hours/ns 36.045 steps/s 2023-02-14 18:29:27,988 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 141.48 -13290 15507 -28797 -28797 0.40656 0.42279 -0.07509 16869 2023-02-14 18:29:30,057 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020248 Performance: 311.460 ns/day 0.077 hours/ns 36.049 steps/s 2023-02-14 18:29:30,639 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 138.75 -13478 15207 -28685 -28685 0.408 0.42341 -0.075014 16889 2023-02-14 18:29:32,685 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020402 Performance: 311.487 ns/day 0.077 hours/ns 36.052 steps/s 2023-02-14 18:29:33,056 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 139.72 -13457 15314 -28771 -28771 0.41 0.42361 -0.075776 16893 2023-02-14 18:29:35,327 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020256 Performance: 311.511 ns/day 0.077 hours/ns 36.055 steps/s 2023-02-14 18:29:35,810 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 141.02 -13294 15456 -28749 -28749 0.41196 0.4233 -0.075833 16930 2023-02-14 18:29:37,989 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.020147 Performance: 311.532 ns/day 0.077 hours/ns 36.057 steps/s 2023-02-14 18:29:38,375 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 139.91 -13337 15334 -28671 -28671 0.41286 0.42503 -0.075623 16960 2023-02-14 18:29:40,672 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.020290 Performance: 311.548 ns/day 0.077 hours/ns 36.059 steps/s 2023-02-14 18:29:41,118 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 139.6 -13384 15300 -28684 -28684 0.41514 0.42586 -0.075257 16993 2023-02-14 18:29:43,316 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.020484 Performance: 311.572 ns/day 0.077 hours/ns 36.062 steps/s 2023-02-14 18:29:43,958 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 139.18 -13587 15254 -28841 -28841 0.41734 0.42578 -0.074538 17011 2023-02-14 18:29:45,973 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020228 Performance: 311.594 ns/day 0.077 hours/ns 36.064 steps/s 2023-02-14 18:29:46,604 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61300 6130 141.57 -13067 15516 -28583 -28583 0.41843 0.42528 -0.074595 17032 2023-02-14 18:29:48,624 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020426 Performance: 311.616 ns/day 0.077 hours/ns 36.067 steps/s 2023-02-14 18:29:49,027 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 139.22 -13352 15259 -28612 -28612 0.41938 0.42486 -0.075119 17033 2023-02-14 18:29:51,302 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.020444 Performance: 311.633 ns/day 0.077 hours/ns 36.069 steps/s 2023-02-14 18:29:51,911 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 138.03 -13494 15128 -28622 -28622 0.42082 0.42442 -0.075595 17070 2023-02-14 18:29:53,946 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.020322 Performance: 311.656 ns/day 0.077 hours/ns 36.071 steps/s 2023-02-14 18:29:54,622 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 139.99 -13339 15343 -28682 -28682 0.42162 0.42616 -0.07508 17108 2023-02-14 18:29:56,637 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020411 Performance: 311.671 ns/day 0.077 hours/ns 36.073 steps/s 2023-02-14 18:29:57,226 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 139.82 -13418 15325 -28742 -28742 0.42232 0.42726 -0.074557 17134 2023-02-14 18:29:59,308 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020570 Performance: 311.690 ns/day 0.077 hours/ns 36.075 steps/s 2023-02-14 18:29:59,651 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 138.6 -13275 15191 -28466 -28466 0.42406 0.42816 -0.074099 17184 2023-02-14 18:30:01,936 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.021781 Performance: 311.716 ns/day 0.077 hours/ns 36.078 steps/s 2023-02-14 18:30:02,578 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 140.08 -13090 15353 -28442 -28442 0.42556 0.42861 -0.073947 17194 2023-02-14 18:30:04,594 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020471 Performance: 311.737 ns/day 0.077 hours/ns 36.081 steps/s 2023-02-14 18:30:05,138 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 141.98 -13010 15561 -28571 -28571 0.42633 0.4298 -0.073214 17235 2023-02-14 18:30:07,420 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.020334 Performance: 311.727 ns/day 0.077 hours/ns 36.079 steps/s 2023-02-14 18:30:08,075 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 140.58 -13188 15407 -28596 -28596 0.42774 0.42969 -0.073528 17264 2023-02-14 18:30:10,094 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020433 Performance: 311.744 ns/day 0.077 hours/ns 36.082 steps/s 2023-02-14 18:30:10,661 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62200 6220 138.9 -13311 15224 -28535 -28535 0.42898 0.43092 -0.074252 17318 2023-02-14 18:30:12,784 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020510 Performance: 311.759 ns/day 0.077 hours/ns 36.083 steps/s 2023-02-14 18:30:13,417 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 139.46 -13140 15285 -28425 -28425 0.43004 0.4318 -0.074214 17322 2023-02-14 18:30:15,436 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.020360 Performance: 311.781 ns/day 0.077 hours/ns 36.086 steps/s 2023-02-14 18:30:15,806 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 141.41 -13113 15499 -28612 -28612 0.43017 0.43233 -0.073204 17356 2023-02-14 18:30:18,066 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.020531 Performance: 311.806 ns/day 0.077 hours/ns 36.089 steps/s 2023-02-14 18:30:18,695 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 139.52 -13188 15291 -28479 -28479 0.4305 0.43333 -0.073156 17391 2023-02-14 18:30:20,764 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.020413 Performance: 311.819 ns/day 0.077 hours/ns 36.090 steps/s 2023-02-14 18:30:21,386 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 139.45 -13292 15284 -28576 -28576 0.433 0.43349 -0.073147 17429 2023-02-14 18:30:23,417 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.020375 Performance: 311.840 ns/day 0.077 hours/ns 36.093 steps/s 2023-02-14 18:30:23,811 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 139.3 -13186 15268 -28454 -28454 0.43461 0.43353 -0.072909 17447 2023-02-14 18:30:26,062 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020374 Performance: 311.863 ns/day 0.077 hours/ns 36.095 steps/s 2023-02-14 18:30:26,717 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 141.96 -12923 15559 -28481 -28481 0.43492 0.43476 -0.072128 17465 2023-02-14 18:30:28,736 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020304 Performance: 311.880 ns/day 0.077 hours/ns 36.097 steps/s 2023-02-14 18:30:29,248 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 139.78 -13008 15320 -28327 -28327 0.43652 0.43656 -0.07259 17489 2023-02-14 18:30:31,409 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020259 Performance: 311.897 ns/day 0.077 hours/ns 36.099 steps/s 2023-02-14 18:30:32,025 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 138.55 -13322 15185 -28507 -28507 0.43793 0.43785 -0.072175 17497 2023-02-14 18:30:34,041 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020312 Performance: 311.922 ns/day 0.077 hours/ns 36.102 steps/s 2023-02-14 18:30:34,622 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63100 6310 141.07 -13106 15461 -28567 -28567 0.43798 0.43888 -0.072404 17553 2023-02-14 18:30:36,714 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.020306 Performance: 311.939 ns/day 0.077 hours/ns 36.104 steps/s 2023-02-14 18:30:37,423 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 140.96 -13014 15449 -28463 -28463 0.43818 0.43987 -0.072537 17570 2023-02-14 18:30:39,479 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.020529 Performance: 311.940 ns/day 0.077 hours/ns 36.104 steps/s 2023-02-14 18:30:39,827 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 137.43 -13370 15063 -28433 -28433 0.43945 0.44132 -0.071385 17612 2023-02-14 18:30:42,106 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.021621 Performance: 311.966 ns/day 0.077 hours/ns 36.107 steps/s 2023-02-14 18:30:42,785 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 140.95 -12994 15448 -28442 -28442 0.4409 0.44138 -0.070785 17602 2023-02-14 18:30:44,805 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020313 Performance: 311.978 ns/day 0.077 hours/ns 36.109 steps/s 2023-02-14 18:30:45,377 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 137.68 -13421 15090 -28511 -28511 0.44099 0.44195 -0.069528 17646 2023-02-14 18:30:47,506 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020319 Performance: 311.990 ns/day 0.077 hours/ns 36.110 steps/s 2023-02-14 18:30:47,975 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 139.23 -13350 15260 -28610 -28610 0.44112 0.44285 -0.071099 17648 2023-02-14 18:30:50,160 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.020486 Performance: 312.011 ns/day 0.077 hours/ns 36.112 steps/s 2023-02-14 18:30:50,677 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 138.73 -13264 15205 -28469 -28469 0.44193 0.44439 -0.071394 17699 2023-02-14 18:30:52,956 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020429 Performance: 312.006 ns/day 0.077 hours/ns 36.112 steps/s 2023-02-14 18:30:53,579 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 139.1 -13070 15246 -28316 -28316 0.44353 0.44559 -0.071071 17722 2023-02-14 18:30:55,613 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.020322 Performance: 312.026 ns/day 0.077 hours/ns 36.114 steps/s 2023-02-14 18:30:56,150 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 140.71 -12894 15423 -28316 -28316 0.44338 0.44623 -0.07088 17732 2023-02-14 18:30:58,274 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020381 Performance: 312.045 ns/day 0.077 hours/ns 36.116 steps/s 2023-02-14 18:30:58,973 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 141.69 -13054 15529 -28583 -28583 0.44302 0.44749 -0.071185 17755 2023-02-14 18:31:00,990 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020303 Performance: 312.054 ns/day 0.077 hours/ns 36.117 steps/s 2023-02-14 18:31:01,543 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 137.73 -13592 15096 -28688 -28688 0.4443 0.44852 -0.070442 17774 2023-02-14 18:31:03,656 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020338 Performance: 312.072 ns/day 0.077 hours/ns 36.119 steps/s 2023-02-14 18:31:04,404 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 139.26 -13310 15263 -28573 -28573 0.44547 0.4489 -0.068747 17816 2023-02-14 18:31:06,421 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020320 Performance: 312.073 ns/day 0.077 hours/ns 36.120 steps/s 2023-02-14 18:31:07,016 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 140.85 -12944 15438 -28382 -28382 0.44576 0.451 -0.068423 17816 2023-02-14 18:31:09,057 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.020368 Performance: 312.096 ns/day 0.077 hours/ns 36.122 steps/s 2023-02-14 18:31:09,446 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 141.03 -12938 15457 -28395 -28395 0.44673 0.45067 -0.068385 17900 2023-02-14 18:31:11,719 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020219 Performance: 312.114 ns/day 0.077 hours/ns 36.124 steps/s 2023-02-14 18:31:12,219 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 139.6 -13211 15300 -28511 -28511 0.447 0.45206 -0.069909 17897 2023-02-14 18:31:14,511 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.020428 Performance: 312.110 ns/day 0.077 hours/ns 36.124 steps/s 2023-02-14 18:31:14,990 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 140.91 -13176 15443 -28619 -28619 0.4478 0.45123 -0.069499 17925 2023-02-14 18:31:17,146 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020382 Performance: 312.133 ns/day 0.077 hours/ns 36.127 steps/s 2023-02-14 18:31:17,759 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 140.09 -13226 15354 -28580 -28580 0.44894 0.45206 -0.069452 17958 2023-02-14 18:31:19,824 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020345 Performance: 312.149 ns/day 0.077 hours/ns 36.128 steps/s 2023-02-14 18:31:20,228 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 138.85 -13440 15218 -28658 -28658 0.44953 0.45338 -0.068956 18007 2023-02-14 18:31:22,523 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020441 Performance: 312.161 ns/day 0.077 hours/ns 36.130 steps/s 2023-02-14 18:31:23,120 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 141.24 -12879 15480 -28359 -28359 0.44985 0.45342 -0.069899 18045 2023-02-14 18:31:25,400 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020385 Performance: 312.142 ns/day 0.077 hours/ns 36.128 steps/s 2023-02-14 18:31:25,544 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 6500 138.91 -13252 15225 -28477 -28477 0.4506 0.45534 -0.06949 18079 2023-02-14 18:31:27,817 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.020269 Performance: 312.203 ns/day 0.077 hours/ns 36.135 steps/s 2023-02-14 18:31:28,443 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 139.23 -13486 15259 -28745 -28745 0.45089 0.45557 -0.070194 18085 2023-02-14 18:31:30,492 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020379 Performance: 312.219 ns/day 0.077 hours/ns 36.136 steps/s 2023-02-14 18:31:30,998 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 141.64 -13292 15523 -28816 -28816 0.45195 0.45603 -0.07048 18113 2023-02-14 18:31:33,189 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.020595 Performance: 312.231 ns/day 0.077 hours/ns 36.138 steps/s 2023-02-14 18:31:33,834 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65300 6530 141.03 -13158 15457 -28615 -28615 0.45006 0.45572 -0.069156 18157 2023-02-14 18:31:35,889 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.020477 Performance: 312.243 ns/day 0.077 hours/ns 36.139 steps/s 2023-02-14 18:31:36,445 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 141.56 -13106 15515 -28621 -28621 0.45052 0.45757 -0.068813 18199 2023-02-14 18:31:38,593 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.020390 Performance: 312.254 ns/day 0.077 hours/ns 36.140 steps/s 2023-02-14 18:31:39,260 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 139.5 -13312 15289 -28601 -28601 0.45165 0.46048 -0.068118 18235 2023-02-14 18:31:41,378 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020312 Performance: 312.251 ns/day 0.077 hours/ns 36.140 steps/s 2023-02-14 18:31:41,981 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 137.82 -13501 15105 -28607 -28607 0.45257 0.46022 -0.068271 18259 2023-02-14 18:31:44,055 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020442 Performance: 312.266 ns/day 0.077 hours/ns 36.142 steps/s 2023-02-14 18:31:44,668 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 140.62 -13261 15412 -28673 -28673 0.45214 0.46187 -0.068756 18285 2023-02-14 18:31:46,703 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020263 Performance: 312.286 ns/day 0.077 hours/ns 36.144 steps/s 2023-02-14 18:31:47,323 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 143.91 -13019 15773 -28792 -28792 0.45172 0.46121 -0.067899 18295 2023-02-14 18:31:49,359 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020408 Performance: 312.305 ns/day 0.077 hours/ns 36.146 steps/s 2023-02-14 18:31:50,186 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 142.75 -13198 15646 -28844 -28844 0.45358 0.46246 -0.067261 18357 2023-02-14 18:31:52,442 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020308 Performance: 312.251 ns/day 0.077 hours/ns 36.140 steps/s 2023-02-14 18:31:53,192 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 140.99 -13342 15453 -28795 -28795 0.45336 0.4629 -0.068442 18373 2023-02-14 18:31:55,350 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020405 Performance: 312.227 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 18:31:56,142 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 140.2 -13438 15366 -28804 -28804 0.45431 0.4629 -0.068823 18390 2023-02-14 18:31:58,176 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.020402 Performance: 312.217 ns/day 0.077 hours/ns 36.136 steps/s 2023-02-14 18:31:59,027 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 139.3 -13476 15267 -28743 -28743 0.45389 0.46429 -0.068556 18400 2023-02-14 18:32:01,045 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020321 Performance: 312.200 ns/day 0.077 hours/ns 36.134 steps/s 2023-02-14 18:32:01,934 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 139.62 -13582 15303 -28884 -28884 0.45435 0.46433 -0.068956 18433 2023-02-14 18:32:03,959 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.020219 Performance: 312.175 ns/day 0.077 hours/ns 36.131 steps/s 2023-02-14 18:32:04,521 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 139.59 -13342 15299 -28640 -28640 0.45542 0.46464 -0.069166 18473 2023-02-14 18:32:06,643 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020319 Performance: 312.189 ns/day 0.077 hours/ns 36.133 steps/s 2023-02-14 18:32:07,152 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 140.18 -13343 15364 -28707 -28707 0.45757 0.46502 -0.070023 18483 2023-02-14 18:32:09,342 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020137 Performance: 312.201 ns/day 0.077 hours/ns 36.134 steps/s 2023-02-14 18:32:09,984 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 141.12 -13050 15467 -28517 -28517 0.45867 0.46702 -0.070823 18514 2023-02-14 18:32:12,029 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.021764 Performance: 312.214 ns/day 0.077 hours/ns 36.136 steps/s 2023-02-14 18:32:12,697 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 140.38 -13200 15386 -28585 -28585 0.45812 0.46639 -0.07168 18542 2023-02-14 18:32:14,715 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020233 Performance: 312.228 ns/day 0.077 hours/ns 36.138 steps/s 2023-02-14 18:32:15,353 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 140.09 -13142 15354 -28496 -28496 0.45864 0.46688 -0.073223 18557 2023-02-14 18:32:17,382 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.020305 Performance: 312.245 ns/day 0.077 hours/ns 36.139 steps/s 2023-02-14 18:32:18,227 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 142.15 -12956 15580 -28536 -28536 0.45843 0.46608 -0.074452 18578 2023-02-14 18:32:20,438 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020132 Performance: 312.196 ns/day 0.077 hours/ns 36.134 steps/s 2023-02-14 18:32:21,033 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 140.8 -13147 15431 -28578 -28578 0.45825 0.46779 -0.073395 18584 2023-02-14 18:32:23,219 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020367 Performance: 312.194 ns/day 0.077 hours/ns 36.134 steps/s 2023-02-14 18:32:23,984 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 137.87 -13652 15111 -28763 -28763 0.45915 0.46831 -0.074823 18607 2023-02-14 18:32:26,205 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.020436 Performance: 312.157 ns/day 0.077 hours/ns 36.129 steps/s 2023-02-14 18:32:26,804 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 139.49 -13471 15289 -28760 -28760 0.45989 0.46849 -0.075366 18639 2023-02-14 18:32:28,876 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.020309 Performance: 312.174 ns/day 0.077 hours/ns 36.131 steps/s 2023-02-14 18:32:29,273 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 140.22 -13156 15369 -28525 -28525 0.46189 0.46803 -0.074328 18680 2023-02-14 18:32:31,520 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.020258 Performance: 312.194 ns/day 0.077 hours/ns 36.134 steps/s 2023-02-14 18:32:32,043 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 139.66 -13255 15307 -28562 -28562 0.4633 0.46829 -0.074252 18692 2023-02-14 18:32:34,151 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.020263 Performance: 312.217 ns/day 0.077 hours/ns 36.136 steps/s 2023-02-14 18:32:34,521 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 139.18 -13341 15254 -28595 -28595 0.4642 0.46917 -0.073728 18721 2023-02-14 18:32:36,772 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020236 Performance: 312.241 ns/day 0.077 hours/ns 36.139 steps/s 2023-02-14 18:32:37,451 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 141.39 -13228 15497 -28725 -28725 0.46562 0.46989 -0.072728 18748 2023-02-14 18:32:39,491 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020514 Performance: 312.250 ns/day 0.077 hours/ns 36.140 steps/s 2023-02-14 18:32:40,255 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 141.26 -13113 15482 -28594 -28594 0.46589 0.47059 -0.072233 18775 2023-02-14 18:32:42,304 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020292 Performance: 312.242 ns/day 0.077 hours/ns 36.139 steps/s 2023-02-14 18:32:42,834 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 139.91 -13319 15334 -28653 -28653 0.46711 0.4707 -0.070975 18807 2023-02-14 18:32:45,006 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020473 Performance: 312.253 ns/day 0.077 hours/ns 36.140 steps/s 2023-02-14 18:32:45,679 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 139.4 -13268 15279 -28547 -28547 0.46704 0.47157 -0.070604 18832 2023-02-14 18:32:47,918 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.020312 Performance: 312.229 ns/day 0.077 hours/ns 36.138 steps/s 2023-02-14 18:32:48,644 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 140.71 -13224 15422 -28646 -28646 0.46864 0.47348 -0.071242 18850 2023-02-14 18:32:50,659 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020325 Performance: 312.233 ns/day 0.077 hours/ns 36.138 steps/s 2023-02-14 18:32:51,266 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68100 6810 140.57 -13315 15407 -28722 -28722 0.46966 0.47405 -0.072275 18888 2023-02-14 18:32:53,375 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.020430 Performance: 312.241 ns/day 0.077 hours/ns 36.139 steps/s 2023-02-14 18:32:53,988 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 139.82 -13086 15324 -28410 -28410 0.47083 0.47504 -0.072214 18900 2023-02-14 18:32:56,064 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.020452 Performance: 312.254 ns/day 0.077 hours/ns 36.141 steps/s 2023-02-14 18:32:56,704 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 139.25 -13402 15262 -28664 -28664 0.47081 0.47645 -0.071842 18940 2023-02-14 18:32:58,739 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.020156 Performance: 312.269 ns/day 0.077 hours/ns 36.142 steps/s 2023-02-14 18:32:59,360 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 140.08 -13373 15353 -28726 -28726 0.47195 0.47907 -0.071623 18947 2023-02-14 18:33:01,434 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.020190 Performance: 312.281 ns/day 0.077 hours/ns 36.144 steps/s 2023-02-14 18:33:01,799 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 135.54 -13918 14855 -28774 -28774 0.4721 0.47759 -0.072175 18990 2023-02-14 18:33:04,069 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020453 Performance: 312.303 ns/day 0.077 hours/ns 36.146 steps/s 2023-02-14 18:33:04,680 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68600 6860 140.25 -13520 15372 -28892 -28892 0.47195 0.47896 -0.072537 19001 2023-02-14 18:33:06,743 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020447 Performance: 312.318 ns/day 0.077 hours/ns 36.148 steps/s 2023-02-14 18:33:07,138 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 140.49 -13392 15398 -28791 -28791 0.47258 0.47904 -0.072918 19026 2023-02-14 18:33:09,417 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.020313 Performance: 312.333 ns/day 0.077 hours/ns 36.150 steps/s 2023-02-14 18:33:10,023 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 139.59 -13179 15299 -28478 -28478 0.47382 0.4784 -0.07208 19057 2023-02-14 18:33:12,099 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.021654 Performance: 312.347 ns/day 0.077 hours/ns 36.151 steps/s 2023-02-14 18:33:12,515 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 140.09 -13226 15354 -28580 -28580 0.47557 0.47839 -0.072214 19100 2023-02-14 18:33:14,773 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020513 Performance: 312.362 ns/day 0.077 hours/ns 36.153 steps/s 2023-02-14 18:33:15,443 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 141.56 -13178 15515 -28693 -28693 0.47498 0.47869 -0.071918 19122 2023-02-14 18:33:17,508 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020359 Performance: 312.367 ns/day 0.077 hours/ns 36.154 steps/s 2023-02-14 18:33:18,082 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 137.63 -13654 15085 -28738 -28738 0.47509 0.48027 -0.071699 19154 2023-02-14 18:33:20,206 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.020244 Performance: 312.378 ns/day 0.077 hours/ns 36.155 steps/s 2023-02-14 18:33:20,886 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 141.12 -13078 15467 -28544 -28544 0.47677 0.4813 -0.073261 19176 2023-02-14 18:33:22,923 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020301 Performance: 312.386 ns/day 0.077 hours/ns 36.156 steps/s 2023-02-14 18:33:23,506 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 138.5 -13499 15179 -28678 -28678 0.47695 0.48306 -0.071852 19252 2023-02-14 18:33:25,631 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.020311 Performance: 312.396 ns/day 0.077 hours/ns 36.157 steps/s 2023-02-14 18:33:26,210 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 138.69 -13396 15200 -28596 -28596 0.4778 0.48361 -0.071299 19269 2023-02-14 18:33:28,395 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020409 Performance: 312.396 ns/day 0.077 hours/ns 36.157 steps/s 2023-02-14 18:33:28,984 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 140.43 -13263 15391 -28653 -28653 0.47927 0.48507 -0.070766 19309 2023-02-14 18:33:31,082 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.020381 Performance: 312.409 ns/day 0.077 hours/ns 36.158 steps/s 2023-02-14 18:33:31,756 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 138.36 -13649 15165 -28813 -28813 0.47914 0.4841 -0.071528 19362 2023-02-14 18:33:33,823 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.020399 Performance: 312.413 ns/day 0.077 hours/ns 36.159 steps/s 2023-02-14 18:33:34,213 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 138.59 -13534 15190 -28724 -28724 0.4793 0.48559 -0.071423 19338 2023-02-14 18:33:36,485 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020335 Performance: 312.430 ns/day 0.077 hours/ns 36.161 steps/s 2023-02-14 18:33:37,191 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 140.8 -13503 15432 -28935 -28935 0.47972 0.48749 -0.072423 19397 2023-02-14 18:33:39,206 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.021296 Performance: 312.437 ns/day 0.077 hours/ns 36.162 steps/s 2023-02-14 18:33:39,608 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 139.96 -13458 15340 -28798 -28798 0.48009 0.48858 -0.072728 19418 2023-02-14 18:33:41,870 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020827 Performance: 312.453 ns/day 0.077 hours/ns 36.164 steps/s 2023-02-14 18:33:42,561 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 140.16 -13439 15362 -28800 -28800 0.4805 0.48959 -0.073109 19444 2023-02-14 18:33:44,571 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020316 Performance: 312.463 ns/day 0.077 hours/ns 36.165 steps/s 2023-02-14 18:33:45,155 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 140.79 -13293 15430 -28723 -28723 0.48067 0.48902 -0.072366 19480 2023-02-14 18:33:47,269 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020390 Performance: 312.474 ns/day 0.077 hours/ns 36.166 steps/s 2023-02-14 18:33:47,801 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 138.96 -13694 15231 -28924 -28924 0.4825 0.48868 -0.072899 19490 2023-02-14 18:33:49,901 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.020472 Performance: 312.496 ns/day 0.077 hours/ns 36.168 steps/s 2023-02-14 18:33:50,630 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 141.09 -13316 15463 -28779 -28779 0.48327 0.48772 -0.073166 19524 2023-02-14 18:33:52,725 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020268 Performance: 312.486 ns/day 0.077 hours/ns 36.167 steps/s 2023-02-14 18:33:53,219 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 140.3 -13466 15377 -28842 -28842 0.48498 0.48821 -0.073128 19581 2023-02-14 18:33:55,402 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020351 Performance: 312.500 ns/day 0.077 hours/ns 36.169 steps/s 2023-02-14 18:33:55,861 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 139.54 -13469 15293 -28762 -28762 0.48585 0.48942 -0.072271 19612 2023-02-14 18:33:58,043 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020232 Performance: 312.520 ns/day 0.077 hours/ns 36.171 steps/s 2023-02-14 18:33:58,577 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 138.42 -13774 15171 -28945 -28945 0.48563 0.4897 -0.072052 19629 2023-02-14 18:34:00,745 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020338 Performance: 312.530 ns/day 0.077 hours/ns 36.172 steps/s 2023-02-14 18:34:01,311 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 139.28 -13716 15266 -28982 -28982 0.48824 0.48959 -0.071375 19660 2023-02-14 18:34:03,448 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.020442 Performance: 312.540 ns/day 0.077 hours/ns 36.174 steps/s 2023-02-14 18:34:04,048 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 140.98 -13524 15451 -28975 -28975 0.48812 0.49142 -0.071452 19713 2023-02-14 18:34:06,279 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020395 Performance: 312.529 ns/day 0.077 hours/ns 36.172 steps/s 2023-02-14 18:34:07,100 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 138.23 -13664 15150 -28814 -28814 0.48738 0.49298 -0.071852 19746 2023-02-14 18:34:09,159 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.020158 Performance: 312.511 ns/day 0.077 hours/ns 36.170 steps/s 2023-02-14 18:34:09,770 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 141.63 -13481 15522 -29003 -29003 0.48833 0.49317 -0.071623 19768 2023-02-14 18:34:11,971 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.021766 Performance: 312.503 ns/day 0.077 hours/ns 36.169 steps/s 2023-02-14 18:34:12,406 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 139.74 -13668 15316 -28983 -28983 0.4889 0.49338 -0.074109 19802 2023-02-14 18:34:14,696 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020386 Performance: 312.510 ns/day 0.077 hours/ns 36.170 steps/s 2023-02-14 18:34:15,242 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 139.47 -13540 15286 -28826 -28826 0.48932 0.49218 -0.073642 19811 2023-02-14 18:34:17,480 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020402 Performance: 312.507 ns/day 0.077 hours/ns 36.170 steps/s 2023-02-14 18:34:17,861 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 140.19 -13446 15365 -28811 -28811 0.48906 0.49298 -0.07448 19836 2023-02-14 18:34:20,255 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020310 Performance: 312.505 ns/day 0.077 hours/ns 36.170 steps/s 2023-02-14 18:34:20,772 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 140.13 -13557 15358 -28915 -28915 0.48918 0.49549 -0.075366 19864 2023-02-14 18:34:22,941 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020251 Performance: 312.517 ns/day 0.077 hours/ns 36.171 steps/s 2023-02-14 18:34:23,664 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 139.78 -13715 15320 -29035 -29035 0.49001 0.4969 -0.073757 19890 2023-02-14 18:34:25,677 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020341 Performance: 312.522 ns/day 0.077 hours/ns 36.172 steps/s 2023-02-14 18:34:26,218 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 141.17 -13558 15472 -29030 -29030 0.49081 0.49777 -0.074214 19946 2023-02-14 18:34:28,358 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020500 Performance: 312.535 ns/day 0.077 hours/ns 36.173 steps/s 2023-02-14 18:34:28,978 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 139.73 -13644 15315 -28959 -28959 0.49123 0.49812 -0.073195 19996 2023-02-14 18:34:30,997 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020339 Performance: 312.555 ns/day 0.077 hours/ns 36.175 steps/s 2023-02-14 18:34:31,431 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 140.03 -13614 15347 -28962 -28962 0.49249 0.49919 -0.074138 20020 2023-02-14 18:34:33,782 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020400 Performance: 312.552 ns/day 0.077 hours/ns 36.175 steps/s 2023-02-14 18:34:34,488 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 140.83 -13602 15435 -29037 -29037 0.49269 0.50161 -0.075157 20042 2023-02-14 18:34:36,508 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.020239 Performance: 312.558 ns/day 0.077 hours/ns 36.176 steps/s 2023-02-14 18:34:37,022 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 141.57 -13639 15516 -29155 -29155 0.49414 0.50137 -0.076633 20049 2023-02-14 18:34:39,183 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.020177 Performance: 312.572 ns/day 0.077 hours/ns 36.177 steps/s 2023-02-14 18:34:39,674 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 141.23 -13410 15479 -28889 -28889 0.4942 0.50245 -0.075242 20084 2023-02-14 18:34:41,856 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.020332 Performance: 312.586 ns/day 0.077 hours/ns 36.179 steps/s 2023-02-14 18:34:42,515 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 140.85 -13608 15437 -29045 -29045 0.49549 0.50384 -0.075433 20119 2023-02-14 18:34:44,545 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020285 Performance: 312.598 ns/day 0.077 hours/ns 36.180 steps/s 2023-02-14 18:34:45,165 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 140.53 -13506 15402 -28908 -28908 0.49581 0.50586 -0.073766 20140 2023-02-14 18:34:47,181 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020329 Performance: 312.618 ns/day 0.077 hours/ns 36.183 steps/s 2023-02-14 18:34:47,752 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 139.33 -13534 15271 -28805 -28805 0.49591 0.50609 -0.073452 20186 2023-02-14 18:34:49,928 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020416 Performance: 312.620 ns/day 0.077 hours/ns 36.183 steps/s 2023-02-14 18:34:50,548 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 140.55 -13360 15405 -28765 -28765 0.49527 0.50641 -0.073833 20206 2023-02-14 18:34:52,650 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.020508 Performance: 312.627 ns/day 0.077 hours/ns 36.184 steps/s 2023-02-14 18:34:53,274 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 140.76 -13346 15428 -28774 -28774 0.49656 0.50628 -0.073642 20229 2023-02-14 18:34:55,291 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020286 Performance: 312.646 ns/day 0.077 hours/ns 36.186 steps/s 2023-02-14 18:34:56,003 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 141.09 -13356 15464 -28819 -28819 0.4968 0.50932 -0.074747 20251 2023-02-14 18:34:58,118 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020250 Performance: 312.636 ns/day 0.077 hours/ns 36.185 steps/s 2023-02-14 18:34:59,626 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 143.26 -13301 15702 -29003 -29003 0.49791 0.50959 -0.074423 20266 2023-02-14 18:35:02,161 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020272 Performance: 312.438 ns/day 0.077 hours/ns 36.162 steps/s 2023-02-14 18:35:03,161 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 139.23 -13488 15260 -28748 -28748 0.49725 0.50948 -0.074271 20301 2023-02-14 18:35:05,529 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020204 Performance: 312.344 ns/day 0.077 hours/ns 36.151 steps/s 2023-02-14 18:35:06,872 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 139.07 -13633 15242 -28876 -28876 0.49725 0.5102 -0.074861 20338 2023-02-14 18:35:09,066 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.020336 Performance: 312.225 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 18:35:09,778 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 139.27 -13501 15264 -28765 -28765 0.49822 0.51087 -0.074747 20385 2023-02-14 18:35:11,804 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020411 Performance: 312.230 ns/day 0.077 hours/ns 36.138 steps/s 2023-02-14 18:35:12,474 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 138.36 -13616 15164 -28781 -28781 0.4977 0.51267 -0.076157 20415 2023-02-14 18:35:14,636 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020438 Performance: 312.220 ns/day 0.077 hours/ns 36.137 steps/s 2023-02-14 18:35:15,054 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 140.26 -13265 15373 -28638 -28638 0.49961 0.51302 -0.077414 20440 2023-02-14 18:35:17,574 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.020278 Performance: 312.197 ns/day 0.077 hours/ns 36.134 steps/s 2023-02-14 18:35:18,571 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 140.68 -13499 15418 -28918 -28918 0.50024 0.51315 -0.076728 20449 2023-02-14 18:35:20,673 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020385 Performance: 312.143 ns/day 0.077 hours/ns 36.128 steps/s 2023-02-14 18:35:22,579 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 140.56 -13601 15405 -29006 -29006 0.50066 0.51433 -0.077338 20493 2023-02-14 18:35:25,071 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020334 Performance: 311.893 ns/day 0.077 hours/ns 36.099 steps/s 2023-02-14 18:35:25,449 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 140.94 -13401 15447 -28848 -28848 0.50068 0.51591 -0.07909 20535 2023-02-14 18:35:29,043 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.020336 Performance: 311.710 ns/day 0.077 hours/ns 36.078 steps/s 2023-02-14 18:35:29,676 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 139.55 -13722 15295 -29017 -29017 0.50209 0.51645 -0.079166 20538 2023-02-14 18:35:31,692 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.020282 Performance: 311.728 ns/day 0.077 hours/ns 36.080 steps/s 2023-02-14 18:35:32,357 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 139.5 -13691 15290 -28981 -28981 0.50344 0.51618 -0.080081 20552 2023-02-14 18:35:34,383 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.020258 Performance: 311.741 ns/day 0.077 hours/ns 36.081 steps/s 2023-02-14 18:35:35,020 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 139.25 -13557 15262 -28819 -28819 0.50492 0.51681 -0.079928 20576 2023-02-14 18:35:37,251 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.020251 Performance: 311.726 ns/day 0.077 hours/ns 36.079 steps/s 2023-02-14 18:35:38,510 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 141.53 -13374 15512 -28886 -28886 0.50494 0.51742 -0.079776 20626 2023-02-14 18:35:40,822 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020349 Performance: 311.605 ns/day 0.077 hours/ns 36.065 steps/s 2023-02-14 18:35:41,579 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 141.34 -13132 15491 -28623 -28623 0.50574 0.51919 -0.080671 20629 2023-02-14 18:35:44,009 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020235 Performance: 311.542 ns/day 0.077 hours/ns 36.058 steps/s 2023-02-14 18:35:44,958 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 140.09 -13395 15354 -28750 -28750 0.50647 0.52163 -0.080671 20644 2023-02-14 18:35:46,984 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.020355 Performance: 311.512 ns/day 0.077 hours/ns 36.055 steps/s 2023-02-14 18:35:47,689 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 140.6 -13404 15410 -28814 -28814 0.50673 0.52209 -0.079509 20671 2023-02-14 18:35:49,779 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.020356 Performance: 311.508 ns/day 0.077 hours/ns 36.054 steps/s 2023-02-14 18:35:50,628 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 140.73 -13223 15424 -28647 -28647 0.5084 0.52239 -0.080309 20687 2023-02-14 18:35:52,731 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020393 Performance: 311.481 ns/day 0.077 hours/ns 36.051 steps/s 2023-02-14 18:35:53,240 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 141.56 -13192 15515 -28707 -28707 0.507 0.52235 -0.081376 20697 2023-02-14 18:35:55,385 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020303 Performance: 311.500 ns/day 0.077 hours/ns 36.053 steps/s 2023-02-14 18:35:55,929 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 141.82 -13272 15544 -28817 -28817 0.50628 0.52398 -0.081452 20742 2023-02-14 18:35:58,036 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020385 Performance: 311.518 ns/day 0.077 hours/ns 36.055 steps/s 2023-02-14 18:35:58,706 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 141.25 -13297 15482 -28779 -28779 0.50873 0.52452 -0.0793 20774 2023-02-14 18:36:00,820 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.020338 Performance: 311.516 ns/day 0.077 hours/ns 36.055 steps/s 2023-02-14 18:36:01,577 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 140.6 -13304 15410 -28714 -28714 0.50959 0.52513 -0.079757 20832 2023-02-14 18:36:03,622 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.020377 Performance: 311.512 ns/day 0.077 hours/ns 36.055 steps/s 2023-02-14 18:36:04,002 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 140.72 -13401 15423 -28824 -28824 0.51096 0.52552 -0.078728 20824 2023-02-14 18:36:06,298 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020372 Performance: 311.527 ns/day 0.077 hours/ns 36.056 steps/s 2023-02-14 18:36:06,777 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 7500 138.86 -13515 15219 -28734 -28734 0.51104 0.52642 -0.080405 20857 2023-02-14 18:36:08,958 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020212 Performance: 311.544 ns/day 0.077 hours/ns 36.058 steps/s 2023-02-14 18:36:09,678 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 140.33 -13322 15380 -28702 -28702 0.51291 0.52806 -0.079128 20915 2023-02-14 18:36:11,703 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020267 Performance: 311.548 ns/day 0.077 hours/ns 36.059 steps/s 2023-02-14 18:36:12,325 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 137.97 -13576 15122 -28698 -28698 0.51233 0.52955 -0.080843 20917 2023-02-14 18:36:14,415 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.020183 Performance: 311.557 ns/day 0.077 hours/ns 36.060 steps/s 2023-02-14 18:36:14,990 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 139.15 -13452 15251 -28703 -28703 0.51336 0.53073 -0.081452 20952 2023-02-14 18:36:17,004 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.020293 Performance: 311.585 ns/day 0.077 hours/ns 36.063 steps/s 2023-02-14 18:36:17,656 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 140.54 -13332 15403 -28735 -28735 0.51401 0.53178 -0.080938 20970 2023-02-14 18:36:19,675 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.020487 Performance: 311.600 ns/day 0.077 hours/ns 36.065 steps/s 2023-02-14 18:36:20,101 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 141.79 -12977 15540 -28517 -28517 0.5138 0.53256 -0.080747 21006 2023-02-14 18:36:22,361 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.020351 Performance: 311.613 ns/day 0.077 hours/ns 36.066 steps/s 2023-02-14 18:36:22,962 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 139.86 -13242 15329 -28570 -28570 0.51287 0.53319 -0.081309 21024 2023-02-14 18:36:25,006 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.020280 Performance: 311.631 ns/day 0.077 hours/ns 36.068 steps/s 2023-02-14 18:36:25,432 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 140.17 -13137 15362 -28499 -28499 0.51371 0.53393 -0.081376 21076 2023-02-14 18:36:27,761 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020374 Performance: 311.634 ns/day 0.077 hours/ns 36.069 steps/s 2023-02-14 18:36:28,207 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 139.09 -13365 15244 -28609 -28609 0.51496 0.53458 -0.079852 21077 2023-02-14 18:36:30,417 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020253 Performance: 311.651 ns/day 0.077 hours/ns 36.071 steps/s 2023-02-14 18:36:31,036 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 140.71 -13310 15421 -28731 -28731 0.51561 0.5342 -0.0797 21110 2023-02-14 18:36:33,078 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.020287 Performance: 311.668 ns/day 0.077 hours/ns 36.073 steps/s 2023-02-14 18:36:33,702 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 142.25 -13112 15591 -28702 -28702 0.51511 0.53508 -0.080424 21123 2023-02-14 18:36:35,769 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020341 Performance: 311.680 ns/day 0.077 hours/ns 36.074 steps/s 2023-02-14 18:36:36,422 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 140.67 -13201 15418 -28619 -28619 0.51542 0.53653 -0.081224 21147 2023-02-14 18:36:38,711 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.020294 Performance: 311.655 ns/day 0.077 hours/ns 36.071 steps/s 2023-02-14 18:36:39,225 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 138.63 -13399 15194 -28593 -28593 0.51498 0.53786 -0.082824 21201 2023-02-14 18:36:41,370 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020487 Performance: 311.672 ns/day 0.077 hours/ns 36.073 steps/s 2023-02-14 18:36:41,976 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 138.4 -13391 15169 -28560 -28560 0.51563 0.53794 -0.083414 21218 2023-02-14 18:36:44,139 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.020514 Performance: 311.672 ns/day 0.077 hours/ns 36.073 steps/s 2023-02-14 18:36:44,487 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76400 7640 139.85 -13115 15328 -28443 -28443 0.51772 0.5395 -0.083795 21260 2023-02-14 18:36:46,741 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.020295 Performance: 311.697 ns/day 0.077 hours/ns 36.076 steps/s 2023-02-14 18:36:47,389 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 140.23 -12961 15370 -28331 -28331 0.51835 0.54167 -0.083548 21318 2023-02-14 18:36:49,411 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020129 Performance: 311.712 ns/day 0.077 hours/ns 36.078 steps/s 2023-02-14 18:36:49,811 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 138.45 -13337 15174 -28511 -28511 0.51955 0.54269 -0.083281 21325 2023-02-14 18:36:52,064 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.021620 Performance: 311.729 ns/day 0.077 hours/ns 36.080 steps/s 2023-02-14 18:36:52,682 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 139.18 -13238 15255 -28492 -28492 0.5214 0.54334 -0.083395 21351 2023-02-14 18:36:54,702 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020313 Performance: 311.749 ns/day 0.077 hours/ns 36.082 steps/s 2023-02-14 18:36:55,428 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 140.29 -13205 15375 -28580 -28580 0.52153 0.54489 -0.084081 21378 2023-02-14 18:36:57,444 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020337 Performance: 311.753 ns/day 0.077 hours/ns 36.083 steps/s 2023-02-14 18:36:58,080 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 141.99 -12999 15562 -28561 -28561 0.52144 0.54557 -0.0839 21405 2023-02-14 18:37:00,096 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.020265 Performance: 311.771 ns/day 0.077 hours/ns 36.085 steps/s 2023-02-14 18:37:03,146 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 139.74 -13318 15315 -28633 -28633 0.52342 0.5475 -0.0853 21429 2023-02-14 18:37:06,082 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020364 Performance: 311.302 ns/day 0.077 hours/ns 36.030 steps/s 2023-02-14 18:37:07,425 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 139.86 -13168 15329 -28497 -28497 0.52399 0.54794 -0.0861 21447 2023-02-14 18:37:09,455 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020350 Performance: 311.215 ns/day 0.077 hours/ns 36.020 steps/s 2023-02-14 18:37:10,300 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 138.98 -13420 15232 -28652 -28652 0.52494 0.54872 -0.085719 21483 2023-02-14 18:37:12,560 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.020197 Performance: 311.168 ns/day 0.077 hours/ns 36.015 steps/s 2023-02-14 18:37:12,985 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 139.3 -13336 15267 -28603 -28603 0.524 0.55035 -0.085843 21481 2023-02-14 18:37:15,255 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.020252 Performance: 311.180 ns/day 0.077 hours/ns 36.016 steps/s 2023-02-14 18:37:15,923 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 137.8 -13378 15103 -28481 -28481 0.52521 0.55218 -0.087376 21505 2023-02-14 18:37:17,962 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.020317 Performance: 311.190 ns/day 0.077 hours/ns 36.017 steps/s 2023-02-14 18:37:18,597 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 140.49 -13028 15398 -28426 -28426 0.52593 0.55277 -0.087624 21537 2023-02-14 18:37:20,615 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.020269 Performance: 311.207 ns/day 0.077 hours/ns 36.019 steps/s 2023-02-14 18:37:21,300 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 139.77 -13156 15319 -28475 -28475 0.52612 0.55352 -0.088767 21567 2023-02-14 18:37:23,385 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020300 Performance: 311.208 ns/day 0.077 hours/ns 36.019 steps/s 2023-02-14 18:37:24,002 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 137.96 -13255 15121 -28376 -28376 0.52571 0.5546 -0.090443 21590 2023-02-14 18:37:26,025 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020414 Performance: 311.228 ns/day 0.077 hours/ns 36.022 steps/s 2023-02-14 18:37:26,674 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 139.93 -13172 15337 -28508 -28508 0.52675 0.55353 -0.090024 21631 2023-02-14 18:37:28,731 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.020243 Performance: 311.238 ns/day 0.077 hours/ns 36.023 steps/s 2023-02-14 18:37:29,440 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 139.76 -13363 15318 -28681 -28681 0.52826 0.55396 -0.08991 21640 2023-02-14 18:37:31,512 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020294 Performance: 311.237 ns/day 0.077 hours/ns 36.023 steps/s 2023-02-14 18:37:32,329 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 139.51 -13336 15291 -28627 -28627 0.52887 0.55398 -0.08931 21693 2023-02-14 18:37:34,382 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020364 Performance: 311.224 ns/day 0.077 hours/ns 36.021 steps/s 2023-02-14 18:37:34,913 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 139.36 -13438 15274 -28712 -28712 0.52957 0.55502 -0.090215 21709 2023-02-14 18:37:37,289 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.020360 Performance: 311.205 ns/day 0.077 hours/ns 36.019 steps/s 2023-02-14 18:37:38,337 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78200 7820 141.76 -13142 15537 -28678 -28678 0.53054 0.55486 -0.09111 21750 2023-02-14 18:37:40,353 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020288 Performance: 311.164 ns/day 0.077 hours/ns 36.014 steps/s 2023-02-14 18:37:41,266 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 137.83 -13503 15106 -28609 -28609 0.53035 0.55609 -0.091643 21788 2023-02-14 18:37:43,309 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020239 Performance: 311.138 ns/day 0.077 hours/ns 36.011 steps/s 2023-02-14 18:37:44,012 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 143.27 -12949 15703 -28651 -28651 0.53083 0.55578 -0.09191 21801 2023-02-14 18:37:46,140 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020414 Performance: 311.131 ns/day 0.077 hours/ns 36.010 steps/s 2023-02-14 18:37:46,841 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 137.69 -13515 15091 -28605 -28605 0.53014 0.55456 -0.092005 21839 2023-02-14 18:37:48,928 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020422 Performance: 311.129 ns/day 0.077 hours/ns 36.010 steps/s 2023-02-14 18:37:49,695 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 138.52 -13657 15182 -28839 -28839 0.529 0.55426 -0.092424 21875 2023-02-14 18:37:51,733 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020208 Performance: 311.125 ns/day 0.077 hours/ns 36.010 steps/s 2023-02-14 18:37:52,743 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 139.28 -13580 15265 -28845 -28845 0.52767 0.55373 -0.091534 21884 2023-02-14 18:37:54,755 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.020382 Performance: 311.090 ns/day 0.077 hours/ns 36.006 steps/s 2023-02-14 18:37:57,673 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 140.57 -13208 15406 -28615 -28615 0.52858 0.55443 -0.090424 21920 2023-02-14 18:37:59,922 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.020263 Performance: 310.751 ns/day 0.077 hours/ns 35.967 steps/s 2023-02-14 18:38:02,215 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 139.24 -13266 15261 -28527 -28527 0.52959 0.55623 -0.090634 21972 2023-02-14 18:38:04,461 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020352 Performance: 310.503 ns/day 0.077 hours/ns 35.938 steps/s 2023-02-14 18:38:05,201 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 138.2 -13733 15146 -28879 -28879 0.53032 0.55754 -0.090786 21978 2023-02-14 18:38:07,239 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.020159 Performance: 310.503 ns/day 0.077 hours/ns 35.938 steps/s 2023-02-14 18:38:08,190 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 140.33 -13439 15380 -28820 -28820 0.52961 0.55839 -0.0909 22024 2023-02-14 18:38:10,294 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020229 Performance: 310.465 ns/day 0.077 hours/ns 35.933 steps/s 2023-02-14 18:38:10,917 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 142.06 -13220 15570 -28790 -28790 0.53047 0.55816 -0.092119 22061 2023-02-14 18:38:13,102 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.020338 Performance: 310.461 ns/day 0.077 hours/ns 35.933 steps/s 2023-02-14 18:38:13,782 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 139.54 -13367 15293 -28660 -28660 0.53184 0.55818 -0.091624 22099 2023-02-14 18:38:15,983 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020418 Performance: 310.448 ns/day 0.077 hours/ns 35.931 steps/s 2023-02-14 18:38:16,574 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 140.27 -13344 15374 -28718 -28718 0.5318 0.56049 -0.091472 22129 2023-02-14 18:38:19,330 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020329 Performance: 310.369 ns/day 0.077 hours/ns 35.922 steps/s 2023-02-14 18:38:21,477 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 138.05 -13724 15131 -28854 -28854 0.53293 0.56277 -0.090062 22167 2023-02-14 18:38:23,784 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.020225 Performance: 310.135 ns/day 0.077 hours/ns 35.895 steps/s 2023-02-14 18:38:25,170 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 139.26 -13442 15263 -28705 -28705 0.53313 0.56266 -0.08991 22195 2023-02-14 18:38:28,637 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.020483 Performance: 309.846 ns/day 0.077 hours/ns 35.862 steps/s 2023-02-14 18:38:30,758 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 140.52 -13189 15401 -28590 -28590 0.53325 0.56282 -0.088691 22213 2023-02-14 18:38:32,805 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020358 Performance: 309.654 ns/day 0.078 hours/ns 35.840 steps/s 2023-02-14 18:38:33,251 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 140.6 -13332 15410 -28742 -28742 0.53477 0.5647 -0.0893 22255 2023-02-14 18:38:35,776 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020305 Performance: 309.629 ns/day 0.078 hours/ns 35.837 steps/s 2023-02-14 18:38:37,547 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 138.4 -13395 15169 -28564 -28564 0.5341 0.56671 -0.090157 22299 2023-02-14 18:38:39,574 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020257 Performance: 309.490 ns/day 0.078 hours/ns 35.821 steps/s 2023-02-14 18:38:41,253 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 140.22 -13315 15369 -28684 -28684 0.53442 0.56697 -0.089338 22310 2023-02-14 18:38:43,353 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020283 Performance: 309.353 ns/day 0.078 hours/ns 35.805 steps/s 2023-02-14 18:38:46,342 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 138.57 -13607 15188 -28794 -28794 0.53493 0.56872 -0.091291 22342 2023-02-14 18:38:53,167 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.020348 Performance: 308.386 ns/day 0.078 hours/ns 35.693 steps/s 2023-02-14 18:38:56,716 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 138.61 -13344 15192 -28536 -28536 0.53491 0.56829 -0.092405 22393 2023-02-14 18:38:58,863 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020296 Performance: 307.990 ns/day 0.078 hours/ns 35.647 steps/s 2023-02-14 18:38:59,510 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 141.17 -13043 15472 -28515 -28515 0.53622 0.56921 -0.091853 22429 2023-02-14 18:39:01,915 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.021713 Performance: 307.957 ns/day 0.078 hours/ns 35.643 steps/s 2023-02-14 18:39:03,033 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 138.63 -13406 15194 -28601 -28601 0.53723 0.57173 -0.092119 22467 2023-02-14 18:39:05,332 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020309 Performance: 307.873 ns/day 0.078 hours/ns 35.633 steps/s 2023-02-14 18:39:06,121 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 140.1 -12941 15355 -28296 -28296 0.53782 0.57215 -0.093139 22510 2023-02-14 18:39:08,228 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020219 Performance: 307.861 ns/day 0.078 hours/ns 35.632 steps/s 2023-02-14 18:39:08,880 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 138.19 -13361 15146 -28507 -28507 0.53782 0.57253 -0.093929 22527 2023-02-14 18:39:11,019 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.020255 Performance: 307.863 ns/day 0.078 hours/ns 35.632 steps/s 2023-02-14 18:39:11,700 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 139.51 -13207 15291 -28497 -28497 0.53919 0.57102 -0.096024 22551 2023-02-14 18:39:14,241 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.020217 Performance: 307.807 ns/day 0.078 hours/ns 35.626 steps/s 2023-02-14 18:39:15,326 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 138.48 -13261 15178 -28439 -28439 0.53868 0.57211 -0.095243 22573 2023-02-14 18:39:17,340 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020263 Performance: 307.767 ns/day 0.078 hours/ns 35.621 steps/s 2023-02-14 18:39:18,137 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 140.11 -13218 15356 -28574 -28574 0.53893 0.57272 -0.095605 22597 2023-02-14 18:39:20,160 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020366 Performance: 307.765 ns/day 0.078 hours/ns 35.621 steps/s 2023-02-14 18:39:21,516 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 139.62 -13222 15302 -28524 -28524 0.54018 0.57255 -0.096272 22613 2023-02-14 18:39:23,558 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020203 Performance: 307.686 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 18:39:24,600 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 140.35 -13027 15382 -28410 -28410 0.54 0.57411 -0.096786 22650 2023-02-14 18:39:26,674 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.020094 Performance: 307.644 ns/day 0.078 hours/ns 35.607 steps/s 2023-02-14 18:39:27,620 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 139.84 -13084 15327 -28410 -28410 0.54032 0.57399 -0.095853 22656 2023-02-14 18:39:29,656 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020504 Performance: 307.621 ns/day 0.078 hours/ns 35.604 steps/s 2023-02-14 18:39:30,343 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 139.47 -13217 15286 -28503 -28503 0.53882 0.57519 -0.096863 22703 2023-02-14 18:39:32,378 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020406 Performance: 307.632 ns/day 0.078 hours/ns 35.606 steps/s 2023-02-14 18:39:33,285 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 139.93 -13185 15336 -28521 -28521 0.53851 0.57546 -0.096977 22706 2023-02-14 18:39:35,456 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020243 Performance: 307.596 ns/day 0.078 hours/ns 35.601 steps/s 2023-02-14 18:39:36,007 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 139.31 -13146 15268 -28414 -28414 0.53839 0.57622 -0.096005 22761 2023-02-14 18:39:38,259 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020496 Performance: 307.597 ns/day 0.078 hours/ns 35.601 steps/s 2023-02-14 18:39:38,798 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 139.55 -13152 15295 -28447 -28447 0.53902 0.57789 -0.096615 22809 2023-02-14 18:39:41,029 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020243 Performance: 307.602 ns/day 0.078 hours/ns 35.602 steps/s 2023-02-14 18:39:41,526 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 141.24 -13181 15480 -28661 -28661 0.53961 0.57836 -0.096801 22845 2023-02-14 18:39:43,730 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020315 Performance: 307.616 ns/day 0.078 hours/ns 35.604 steps/s 2023-02-14 18:39:44,341 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 139.06 -13386 15241 -28627 -28627 0.54053 0.57855 -0.096996 22843 2023-02-14 18:39:46,411 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020263 Performance: 307.634 ns/day 0.078 hours/ns 35.606 steps/s 2023-02-14 18:39:46,940 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 139.85 -13262 15328 -28591 -28591 0.54003 0.57969 -0.096558 22862 2023-02-14 18:39:49,108 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.020384 Performance: 307.649 ns/day 0.078 hours/ns 35.607 steps/s 2023-02-14 18:39:49,706 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 141.51 -13133 15510 -28643 -28643 0.54068 0.58093 -0.09711 22910 2023-02-14 18:39:51,846 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.020523 Performance: 307.658 ns/day 0.078 hours/ns 35.609 steps/s 2023-02-14 18:39:52,490 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 139.11 -13558 15247 -28806 -28806 0.54053 0.58022 -0.096882 22937 2023-02-14 18:39:54,795 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.020281 Performance: 307.639 ns/day 0.078 hours/ns 35.606 steps/s 2023-02-14 18:39:55,817 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 138.26 -13392 15154 -28546 -28546 0.54097 0.58102 -0.096472 22963 2023-02-14 18:39:57,888 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020389 Performance: 307.601 ns/day 0.078 hours/ns 35.602 steps/s 2023-02-14 18:39:59,144 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 140.24 -13302 15371 -28673 -28673 0.54081 0.58158 -0.096386 22962 2023-02-14 18:40:01,179 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.020254 Performance: 307.537 ns/day 0.078 hours/ns 35.595 steps/s 2023-02-14 18:40:02,071 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 138.41 -13513 15170 -28683 -28683 0.54117 0.58213 -0.096672 23002 2023-02-14 18:40:04,085 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.020289 Performance: 307.524 ns/day 0.078 hours/ns 35.593 steps/s 2023-02-14 18:40:04,908 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 8250 138.26 -13378 15153 -28532 -28532 0.54252 0.58161 -0.097548 23042 2023-02-14 18:40:06,953 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020261 Performance: 307.517 ns/day 0.078 hours/ns 35.592 steps/s 2023-02-14 18:40:08,384 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 139.81 -13413 15323 -28736 -28736 0.54304 0.58169 -0.097815 23074 2023-02-14 18:40:10,535 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020287 Performance: 307.414 ns/day 0.078 hours/ns 35.580 steps/s 2023-02-14 18:40:11,676 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 142.29 -13086 15595 -28681 -28681 0.54407 0.58209 -0.097558 23109 2023-02-14 18:40:13,711 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020206 Performance: 307.366 ns/day 0.078 hours/ns 35.575 steps/s 2023-02-14 18:40:14,468 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 141.11 -13230 15466 -28696 -28696 0.5446 0.58194 -0.098587 23129 2023-02-14 18:40:16,700 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020399 Performance: 307.343 ns/day 0.078 hours/ns 35.572 steps/s 2023-02-14 18:40:17,528 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 138.83 -13346 15216 -28562 -28562 0.54594 0.58304 -0.098063 23162 2023-02-14 18:40:19,544 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020274 Performance: 307.338 ns/day 0.078 hours/ns 35.572 steps/s 2023-02-14 18:40:20,256 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 138.86 -13204 15219 -28423 -28423 0.54666 0.58369 -0.099015 23211 2023-02-14 18:40:22,553 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020305 Performance: 307.312 ns/day 0.078 hours/ns 35.569 steps/s 2023-02-14 18:40:25,681 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 140.49 -13010 15398 -28408 -28408 0.54821 0.58558 -0.099091 23235 2023-02-14 18:40:27,797 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.020183 Performance: 306.993 ns/day 0.078 hours/ns 35.532 steps/s 2023-02-14 18:40:28,443 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 142.26 -12975 15592 -28567 -28567 0.54872 0.58829 -0.099548 23262 2023-02-14 18:40:30,597 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020242 Performance: 306.995 ns/day 0.078 hours/ns 35.532 steps/s 2023-02-14 18:40:31,133 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 139.23 -13056 15260 -28316 -28316 0.55005 0.589 -0.099453 23280 2023-02-14 18:40:33,564 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.020178 Performance: 306.975 ns/day 0.078 hours/ns 35.530 steps/s 2023-02-14 18:40:34,368 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 139.7 -13262 15311 -28573 -28573 0.5495 0.59001 -0.099548 23329 2023-02-14 18:40:36,378 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020428 Performance: 306.975 ns/day 0.078 hours/ns 35.530 steps/s 2023-02-14 18:40:38,523 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 137.79 -13386 15102 -28488 -28488 0.54997 0.59127 -0.099853 23364 2023-02-14 18:40:40,541 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.020212 Performance: 306.799 ns/day 0.078 hours/ns 35.509 steps/s 2023-02-14 18:40:42,696 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 138.66 -13195 15197 -28392 -28392 0.55142 0.59249 -0.10102 23385 2023-02-14 18:40:45,068 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.020381 Performance: 306.577 ns/day 0.078 hours/ns 35.483 steps/s 2023-02-14 18:40:45,958 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 139.97 -12749 15341 -28090 -28090 0.55027 0.59409 -0.10241 23393 2023-02-14 18:40:48,223 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020282 Performance: 306.533 ns/day 0.078 hours/ns 35.478 steps/s 2023-02-14 18:40:48,950 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 139.59 -12993 15300 -28293 -28293 0.55153 0.59362 -0.10282 23399 2023-02-14 18:40:50,961 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.020236 Performance: 306.544 ns/day 0.078 hours/ns 35.480 steps/s 2023-02-14 18:40:51,679 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 140.37 -13007 15385 -28392 -28392 0.55117 0.59394 -0.1042 23464 2023-02-14 18:40:53,721 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020413 Performance: 306.551 ns/day 0.078 hours/ns 35.480 steps/s 2023-02-14 18:40:54,283 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 140.14 -13245 15359 -28604 -28604 0.5526 0.59483 -0.10448 23486 2023-02-14 18:40:56,462 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020303 Performance: 306.561 ns/day 0.078 hours/ns 35.482 steps/s 2023-02-14 18:40:57,576 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 139.71 -13233 15312 -28546 -28546 0.5542 0.59485 -0.10557 23520 2023-02-14 18:40:59,688 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.020409 Performance: 306.508 ns/day 0.078 hours/ns 35.476 steps/s 2023-02-14 18:41:00,377 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 138.89 -13384 15223 -28606 -28606 0.55485 0.59468 -0.10529 23545 2023-02-14 18:41:02,451 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.020253 Performance: 306.516 ns/day 0.078 hours/ns 35.476 steps/s 2023-02-14 18:41:03,117 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84300 8430 141.73 -13173 15534 -28707 -28707 0.55495 0.59596 -0.10502 23569 2023-02-14 18:41:05,461 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020450 Performance: 306.491 ns/day 0.078 hours/ns 35.474 steps/s 2023-02-14 18:41:05,883 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 138.28 -13496 15156 -28652 -28652 0.55529 0.59655 -0.10604 23602 2023-02-14 18:41:08,671 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020369 Performance: 306.441 ns/day 0.078 hours/ns 35.468 steps/s 2023-02-14 18:41:09,209 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 138.39 -13434 15168 -28602 -28602 0.55639 0.59822 -0.10683 23637 2023-02-14 18:41:11,395 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020444 Performance: 306.453 ns/day 0.078 hours/ns 35.469 steps/s 2023-02-14 18:41:12,042 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 142.44 -12866 15612 -28478 -28478 0.55705 0.5984 -0.10723 23684 2023-02-14 18:41:14,241 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.020317 Performance: 306.450 ns/day 0.078 hours/ns 35.469 steps/s 2023-02-14 18:41:14,665 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 140.33 -13145 15381 -28526 -28526 0.55872 0.60009 -0.10807 23700 2023-02-14 18:41:16,682 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.020131 Performance: 306.498 ns/day 0.078 hours/ns 35.474 steps/s 2023-02-14 18:41:17,283 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 139.72 -13398 15314 -28711 -28711 0.55862 0.60208 -0.10825 23717 2023-02-14 18:41:19,387 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020259 Performance: 306.513 ns/day 0.078 hours/ns 35.476 steps/s 2023-02-14 18:41:20,020 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 140.77 -13200 15429 -28629 -28629 0.55955 0.60141 -0.10827 23749 2023-02-14 18:41:22,081 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.021602 Performance: 306.529 ns/day 0.078 hours/ns 35.478 steps/s 2023-02-14 18:41:22,514 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 139.13 -13250 15249 -28498 -28498 0.56058 0.6019 -0.11037 23767 2023-02-14 18:41:24,839 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020353 Performance: 306.536 ns/day 0.078 hours/ns 35.479 steps/s 2023-02-14 18:41:25,495 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 142.07 -13251 15571 -28821 -28821 0.56152 0.60238 -0.11083 23819 2023-02-14 18:41:27,554 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.020256 Performance: 306.550 ns/day 0.078 hours/ns 35.480 steps/s 2023-02-14 18:41:28,137 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 8520 139.91 -13494 15334 -28828 -28828 0.56309 0.6035 -0.11136 23836 2023-02-14 18:41:30,288 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020425 Performance: 306.560 ns/day 0.078 hours/ns 35.482 steps/s 2023-02-14 18:41:30,821 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 140.12 -13556 15357 -28914 -28914 0.56232 0.60529 -0.11088 23886 2023-02-14 18:41:33,014 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020390 Performance: 306.572 ns/day 0.078 hours/ns 35.483 steps/s 2023-02-14 18:41:33,537 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 138.64 -13612 15195 -28807 -28807 0.56262 0.60682 -0.11022 23909 2023-02-14 18:41:35,698 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020315 Performance: 306.589 ns/day 0.078 hours/ns 35.485 steps/s 2023-02-14 18:41:36,268 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 138.25 -13896 15152 -29048 -29048 0.56337 0.60864 -0.10984 23924 2023-02-14 18:41:38,378 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020190 Performance: 306.607 ns/day 0.078 hours/ns 35.487 steps/s 2023-02-14 18:41:38,910 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 142.65 -13309 15634 -28943 -28943 0.564 0.60895 -0.1101 23969 2023-02-14 18:41:41,164 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020374 Performance: 306.611 ns/day 0.078 hours/ns 35.487 steps/s 2023-02-14 18:41:41,627 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 140.19 -13495 15366 -28860 -28860 0.56395 0.60912 -0.11147 23990 2023-02-14 18:41:43,886 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.020294 Performance: 306.623 ns/day 0.078 hours/ns 35.489 steps/s 2023-02-14 18:41:44,526 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 139.15 -13539 15251 -28790 -28790 0.56524 0.60932 -0.11269 24015 2023-02-14 18:41:46,561 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020378 Performance: 306.641 ns/day 0.078 hours/ns 35.491 steps/s 2023-02-14 18:41:47,067 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 139.44 -13389 15283 -28672 -28672 0.56702 0.60976 -0.11345 24024 2023-02-14 18:41:49,288 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020325 Performance: 306.653 ns/day 0.078 hours/ns 35.492 steps/s 2023-02-14 18:41:49,936 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 139.93 -13243 15337 -28580 -28580 0.56697 0.6103 -0.11429 24040 2023-02-14 18:41:51,998 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.021646 Performance: 306.666 ns/day 0.078 hours/ns 35.494 steps/s 2023-02-14 18:41:52,600 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 138.74 -13724 15206 -28930 -28930 0.56722 0.6112 -0.1146 24048 2023-02-14 18:41:54,717 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020383 Performance: 306.679 ns/day 0.078 hours/ns 35.495 steps/s 2023-02-14 18:41:55,352 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 138.47 -13696 15176 -28872 -28872 0.56824 0.61173 -0.11349 24072 2023-02-14 18:41:57,382 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020336 Performance: 306.698 ns/day 0.078 hours/ns 35.497 steps/s 2023-02-14 18:41:57,793 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 139.38 -13403 15276 -28679 -28679 0.56835 0.61238 -0.11385 24106 2023-02-14 18:42:00,173 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020473 Performance: 306.701 ns/day 0.078 hours/ns 35.498 steps/s 2023-02-14 18:42:00,691 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 139.6 -13460 15301 -28761 -28761 0.56815 0.61306 -0.1145 24128 2023-02-14 18:42:02,852 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020305 Performance: 306.719 ns/day 0.078 hours/ns 35.500 steps/s 2023-02-14 18:42:03,514 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 140.46 -13153 15395 -28547 -28547 0.56883 0.61398 -0.11486 24155 2023-02-14 18:42:05,528 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020197 Performance: 306.736 ns/day 0.078 hours/ns 35.502 steps/s 2023-02-14 18:42:06,131 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 139.45 -13347 15283 -28630 -28630 0.56879 0.61499 -0.11514 24189 2023-02-14 18:42:08,180 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.020106 Performance: 306.757 ns/day 0.078 hours/ns 35.504 steps/s 2023-02-14 18:42:08,718 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 138.8 -13324 15213 -28537 -28537 0.56931 0.61607 -0.11522 24199 2023-02-14 18:42:10,882 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020248 Performance: 306.771 ns/day 0.078 hours/ns 35.506 steps/s 2023-02-14 18:42:11,552 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 142.32 -12862 15598 -28461 -28461 0.57001 0.61581 -0.11566 24234 2023-02-14 18:42:13,602 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.020420 Performance: 306.783 ns/day 0.078 hours/ns 35.507 steps/s 2023-02-14 18:42:14,114 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 142.63 -13157 15632 -28789 -28789 0.57005 0.61748 -0.11639 24258 2023-02-14 18:42:16,239 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020337 Performance: 306.806 ns/day 0.078 hours/ns 35.510 steps/s 2023-02-14 18:42:16,640 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 138.79 -13804 15212 -29016 -29016 0.57013 0.61857 -0.11621 24284 2023-02-14 18:42:18,922 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020439 Performance: 306.822 ns/day 0.078 hours/ns 35.512 steps/s 2023-02-14 18:42:19,591 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 138.94 -13763 15228 -28991 -28991 0.57085 0.6208 -0.11704 24298 2023-02-14 18:42:21,604 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020361 Performance: 306.839 ns/day 0.078 hours/ns 35.514 steps/s 2023-02-14 18:42:22,523 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 142.23 -13310 15589 -28899 -28899 0.5707 0.62015 -0.11719 24326 2023-02-14 18:42:24,575 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020231 Performance: 306.820 ns/day 0.078 hours/ns 35.512 steps/s 2023-02-14 18:42:25,115 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 141.46 -13372 15504 -28876 -28876 0.5707 0.62152 -0.11709 24364 2023-02-14 18:42:27,241 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.020322 Performance: 306.838 ns/day 0.078 hours/ns 35.514 steps/s 2023-02-14 18:42:27,903 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 140.52 -13486 15401 -28888 -28888 0.57177 0.62219 -0.11719 24372 2023-02-14 18:42:29,946 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.020408 Performance: 306.852 ns/day 0.078 hours/ns 35.515 steps/s 2023-02-14 18:42:30,443 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 8750 139.49 -13542 15288 -28830 -28830 0.57344 0.62359 -0.11761 24433 2023-02-14 18:42:32,598 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020326 Performance: 306.873 ns/day 0.078 hours/ns 35.518 steps/s 2023-02-14 18:42:33,259 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 138.71 -13461 15203 -28664 -28664 0.5747 0.62438 -0.11795 24458 2023-02-14 18:42:35,316 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020281 Performance: 306.885 ns/day 0.078 hours/ns 35.519 steps/s 2023-02-14 18:42:35,856 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87700 8770 137.5 -13851 15070 -28921 -28921 0.57535 0.62466 -0.11664 24478 2023-02-14 18:42:37,959 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020203 Performance: 306.906 ns/day 0.078 hours/ns 35.522 steps/s 2023-02-14 18:42:38,676 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 140.8 -13340 15432 -28772 -28772 0.57804 0.62533 -0.11589 24530 2023-02-14 18:42:40,704 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020317 Performance: 306.915 ns/day 0.078 hours/ns 35.523 steps/s 2023-02-14 18:42:41,329 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 142.58 -12952 15627 -28579 -28579 0.57866 0.62505 -0.11631 24555 2023-02-14 18:42:43,363 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020426 Performance: 306.934 ns/day 0.078 hours/ns 35.525 steps/s 2023-02-14 18:42:43,972 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 138.83 -13617 15216 -28834 -28834 0.57893 0.62537 -0.11723 24566 2023-02-14 18:42:46,067 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020334 Performance: 306.948 ns/day 0.078 hours/ns 35.526 steps/s 2023-02-14 18:42:46,718 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 141.7 -13225 15530 -28756 -28756 0.57919 0.62649 -0.117 24611 2023-02-14 18:42:48,732 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020159 Performance: 306.967 ns/day 0.078 hours/ns 35.529 steps/s 2023-02-14 18:42:49,415 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 140.5 -13265 15399 -28663 -28663 0.57919 0.628 -0.11742 24656 2023-02-14 18:42:51,432 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020336 Performance: 306.981 ns/day 0.078 hours/ns 35.530 steps/s 2023-02-14 18:42:52,081 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 140.31 -13332 15378 -28711 -28711 0.58038 0.62948 -0.11795 24666 2023-02-14 18:42:54,095 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.020346 Performance: 306.999 ns/day 0.078 hours/ns 35.532 steps/s 2023-02-14 18:42:54,683 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 138.87 -13560 15220 -28780 -28780 0.58051 0.63028 -0.11938 24710 2023-02-14 18:42:56,715 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.020364 Performance: 307.023 ns/day 0.078 hours/ns 35.535 steps/s 2023-02-14 18:42:57,186 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 138.91 -13266 15224 -28490 -28490 0.58062 0.63159 -0.11825 24717 2023-02-14 18:42:59,364 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020240 Performance: 307.044 ns/day 0.078 hours/ns 35.537 steps/s 2023-02-14 18:43:00,035 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 138.79 -13345 15212 -28557 -28557 0.58081 0.63204 -0.11818 24759 2023-02-14 18:43:02,063 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.021879 Performance: 307.058 ns/day 0.078 hours/ns 35.539 steps/s 2023-02-14 18:43:02,564 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 139.99 -13023 15343 -28366 -28366 0.58203 0.63226 -0.11932 24776 2023-02-14 18:43:04,740 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.020484 Performance: 307.075 ns/day 0.078 hours/ns 35.541 steps/s 2023-02-14 18:43:05,277 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 138.35 -13295 15164 -28459 -28459 0.58251 0.63303 -0.11915 24809 2023-02-14 18:43:07,380 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.020439 Performance: 307.096 ns/day 0.078 hours/ns 35.544 steps/s 2023-02-14 18:43:07,963 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 140.86 -12966 15438 -28404 -28404 0.58339 0.63356 -0.11877 24832 2023-02-14 18:43:10,024 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.020202 Performance: 307.117 ns/day 0.078 hours/ns 35.546 steps/s 2023-02-14 18:43:10,627 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 140.71 -13128 15422 -28549 -28549 0.58333 0.63292 -0.11864 24850 2023-02-14 18:43:12,775 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020334 Performance: 307.124 ns/day 0.078 hours/ns 35.547 steps/s 2023-02-14 18:43:13,551 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 139.81 -13347 15323 -28670 -28670 0.58365 0.63279 -0.11954 24878 2023-02-14 18:43:15,623 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.020546 Performance: 307.120 ns/day 0.078 hours/ns 35.546 steps/s 2023-02-14 18:43:16,323 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 140.92 -13161 15445 -28606 -28606 0.58287 0.63242 -0.12064 24882 2023-02-14 18:43:18,345 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.020334 Performance: 307.131 ns/day 0.078 hours/ns 35.548 steps/s 2023-02-14 18:43:18,892 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89300 8930 139.31 -13341 15268 -28609 -28609 0.58239 0.63426 -0.12149 24919 2023-02-14 18:43:20,996 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020450 Performance: 307.151 ns/day 0.078 hours/ns 35.550 steps/s 2023-02-14 18:43:21,552 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 138.76 -13447 15208 -28655 -28655 0.58211 0.63425 -0.12147 24939 2023-02-14 18:43:23,675 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.020246 Performance: 307.167 ns/day 0.078 hours/ns 35.552 steps/s 2023-02-14 18:43:24,362 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 141.21 -13175 15476 -28651 -28651 0.58315 0.63407 -0.12269 24969 2023-02-14 18:43:26,397 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020242 Performance: 307.178 ns/day 0.078 hours/ns 35.553 steps/s 2023-02-14 18:43:27,001 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 139.25 -13224 15262 -28486 -28486 0.58365 0.63432 -0.12184 24999 2023-02-14 18:43:29,038 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020275 Performance: 307.199 ns/day 0.078 hours/ns 35.555 steps/s 2023-02-14 18:43:29,694 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 138.93 -13418 15227 -28645 -28645 0.58431 0.63474 -0.12115 25006 2023-02-14 18:43:31,710 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020455 Performance: 307.216 ns/day 0.078 hours/ns 35.557 steps/s 2023-02-14 18:43:32,309 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 138.61 -13494 15192 -28686 -28686 0.58516 0.63575 -0.12102 25042 2023-02-14 18:43:34,411 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020275 Performance: 307.230 ns/day 0.078 hours/ns 35.559 steps/s 2023-02-14 18:43:35,007 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 140.55 -13332 15404 -28736 -28736 0.5843 0.63546 -0.12153 25055 2023-02-14 18:43:37,043 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020213 Performance: 307.252 ns/day 0.078 hours/ns 35.562 steps/s 2023-02-14 18:43:37,808 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 141.75 -13037 15535 -28572 -28572 0.5855 0.63634 -0.12037 25097 2023-02-14 18:43:39,846 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020375 Performance: 307.253 ns/day 0.078 hours/ns 35.562 steps/s 2023-02-14 18:43:40,563 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 141.49 -12999 15507 -28506 -28506 0.58596 0.63729 -0.12164 25122 2023-02-14 18:43:42,594 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.020290 Performance: 307.261 ns/day 0.078 hours/ns 35.563 steps/s 2023-02-14 18:43:43,108 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 141.24 -13091 15481 -28572 -28572 0.5859 0.63805 -0.12151 25151 2023-02-14 18:43:45,286 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020241 Performance: 307.275 ns/day 0.078 hours/ns 35.564 steps/s 2023-02-14 18:43:45,700 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 142.2 -12814 15585 -28399 -28399 0.58761 0.63882 -0.12219 25181 2023-02-14 18:43:47,995 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020359 Performance: 307.288 ns/day 0.078 hours/ns 35.566 steps/s 2023-02-14 18:43:48,718 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 140.2 -13249 15366 -28615 -28615 0.58892 0.63863 -0.12204 25203 2023-02-14 18:43:50,798 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.020427 Performance: 307.289 ns/day 0.078 hours/ns 35.566 steps/s 2023-02-14 18:43:51,426 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 141.46 -13293 15504 -28798 -28798 0.58879 0.63915 -0.12206 25218 2023-02-14 18:43:53,477 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.020200 Performance: 307.305 ns/day 0.078 hours/ns 35.568 steps/s 2023-02-14 18:43:54,194 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 142.92 -13214 15665 -28878 -28878 0.58921 0.64078 -0.12319 25250 2023-02-14 18:43:56,214 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.020295 Performance: 307.314 ns/day 0.078 hours/ns 35.569 steps/s 2023-02-14 18:43:56,728 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 141.5 -13319 15509 -28827 -28827 0.5912 0.64126 -0.12342 25267 2023-02-14 18:43:58,825 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020478 Performance: 307.338 ns/day 0.078 hours/ns 35.572 steps/s 2023-02-14 18:43:59,349 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 140.67 -13279 15418 -28697 -28697 0.59215 0.64011 -0.12408 25319 2023-02-14 18:44:01,484 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020291 Performance: 307.356 ns/day 0.078 hours/ns 35.574 steps/s 2023-02-14 18:44:02,120 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 140.26 -13382 15373 -28755 -28755 0.59286 0.64122 -0.1253 25330 2023-02-14 18:44:04,139 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.020400 Performance: 307.375 ns/day 0.078 hours/ns 35.576 steps/s 2023-02-14 18:44:04,620 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 139.63 -13361 15304 -28665 -28665 0.59401 0.64316 -0.12406 25346 2023-02-14 18:44:06,813 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020476 Performance: 307.391 ns/day 0.078 hours/ns 35.578 steps/s 2023-02-14 18:44:07,359 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 140.68 -13454 15419 -28873 -28873 0.59453 0.64232 -0.12385 25363 2023-02-14 18:44:09,452 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020308 Performance: 307.412 ns/day 0.078 hours/ns 35.580 steps/s 2023-02-14 18:44:09,849 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 137.63 -13719 15085 -28804 -28804 0.59493 0.64177 -0.12458 25412 2023-02-14 18:44:12,138 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020258 Performance: 307.427 ns/day 0.078 hours/ns 35.582 steps/s 2023-02-14 18:44:12,823 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 141.45 -13235 15504 -28738 -28738 0.59638 0.64297 -0.12393 25432 2023-02-14 18:44:14,863 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020196 Performance: 307.437 ns/day 0.078 hours/ns 35.583 steps/s 2023-02-14 18:44:15,521 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 140.56 -13261 15406 -28667 -28667 0.59828 0.64416 -0.12309 25456 2023-02-14 18:44:17,582 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020201 Performance: 307.448 ns/day 0.078 hours/ns 35.584 steps/s 2023-02-14 18:44:18,203 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 140.05 -13378 15349 -28728 -28728 0.59998 0.64526 -0.12371 25453 2023-02-14 18:44:20,218 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.020270 Performance: 307.469 ns/day 0.078 hours/ns 35.587 steps/s 2023-02-14 18:44:20,750 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 139.42 -13349 15281 -28630 -28630 0.60107 0.64618 -0.12344 25509 2023-02-14 18:44:22,934 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.020353 Performance: 307.480 ns/day 0.078 hours/ns 35.588 steps/s 2023-02-14 18:44:23,640 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 141.01 -13253 15454 -28708 -28708 0.60028 0.64602 -0.12397 25521 2023-02-14 18:44:25,684 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020268 Performance: 307.487 ns/day 0.078 hours/ns 35.589 steps/s 2023-02-14 18:44:26,121 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 140.61 -13424 15412 -28836 -28836 0.60112 0.64739 -0.12454 25566 2023-02-14 18:44:28,292 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020322 Performance: 307.511 ns/day 0.078 hours/ns 35.592 steps/s 2023-02-14 18:44:28,938 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 138.4 -13785 15169 -28954 -28954 0.60141 0.648 -0.12481 25580 2023-02-14 18:44:30,959 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.020415 Performance: 307.528 ns/day 0.078 hours/ns 35.594 steps/s 2023-02-14 18:44:31,782 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 140.95 -13455 15448 -28903 -28903 0.60209 0.64918 -0.12614 25619 2023-02-14 18:44:33,813 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020448 Performance: 307.523 ns/day 0.078 hours/ns 35.593 steps/s 2023-02-14 18:44:34,200 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 139.19 -13703 15256 -28959 -28959 0.60424 0.65009 -0.1265 25673 2023-02-14 18:44:36,464 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020307 Performance: 307.542 ns/day 0.078 hours/ns 35.595 steps/s 2023-02-14 18:44:37,057 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 140.42 -13446 15390 -28836 -28836 0.60533 0.64985 -0.12732 25687 2023-02-14 18:44:39,178 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020261 Performance: 307.553 ns/day 0.078 hours/ns 35.596 steps/s 2023-02-14 18:44:39,773 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 139.12 -13549 15247 -28797 -28797 0.60609 0.65097 -0.12885 25716 2023-02-14 18:44:41,813 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020327 Performance: 307.574 ns/day 0.078 hours/ns 35.599 steps/s 2023-02-14 18:44:42,425 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 140.76 -13406 15428 -28834 -28834 0.60659 0.65087 -0.12839 25721 2023-02-14 18:44:44,452 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.020324 Performance: 307.594 ns/day 0.078 hours/ns 35.601 steps/s 2023-02-14 18:44:44,822 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 136.67 -13891 14980 -28871 -28871 0.60723 0.65207 -0.12854 25727 2023-02-14 18:44:47,111 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.020365 Performance: 307.611 ns/day 0.078 hours/ns 35.603 steps/s 2023-02-14 18:44:47,742 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 139.2 -13561 15257 -28818 -28818 0.60647 0.65167 -0.12845 25784 2023-02-14 18:44:49,760 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.020326 Performance: 307.630 ns/day 0.078 hours/ns 35.605 steps/s 2023-02-14 18:44:50,376 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 139.05 -13565 15240 -28805 -28805 0.60734 0.65222 -0.12877 25826 2023-02-14 18:44:52,419 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.020344 Performance: 307.648 ns/day 0.078 hours/ns 35.607 steps/s 2023-02-14 18:44:53,063 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 139.03 -13629 15237 -28866 -28866 0.60739 0.6512 -0.12957 25847 2023-02-14 18:44:55,102 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020368 Performance: 307.663 ns/day 0.078 hours/ns 35.609 steps/s 2023-02-14 18:44:55,474 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 139.18 -13667 15254 -28921 -28921 0.60922 0.6521 -0.12824 25861 2023-02-14 18:44:57,737 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020123 Performance: 307.683 ns/day 0.078 hours/ns 35.611 steps/s 2023-02-14 18:44:58,216 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 141.17 -13360 15472 -28832 -28832 0.60986 0.6515 -0.12843 25898 2023-02-14 18:45:00,411 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020304 Performance: 307.699 ns/day 0.078 hours/ns 35.613 steps/s 2023-02-14 18:45:00,840 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 138.26 -13544 15154 -28698 -28698 0.61094 0.65112 -0.12823 25931 2023-02-14 18:45:03,170 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.020366 Performance: 307.705 ns/day 0.078 hours/ns 35.614 steps/s 2023-02-14 18:45:03,828 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 139.99 -13413 15344 -28757 -28757 0.61222 0.6523 -0.12976 25962 2023-02-14 18:45:05,858 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020299 Performance: 307.719 ns/day 0.078 hours/ns 35.616 steps/s 2023-02-14 18:45:06,353 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 139.38 -13319 15277 -28596 -28596 0.6128 0.65253 -0.12951 25977 2023-02-14 18:45:08,505 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020320 Performance: 307.738 ns/day 0.078 hours/ns 35.618 steps/s 2023-02-14 18:45:08,982 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 141.37 -13176 15494 -28670 -28670 0.61497 0.65358 -0.12952 26000 2023-02-14 18:45:11,349 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020270 Performance: 307.733 ns/day 0.078 hours/ns 35.617 steps/s 2023-02-14 18:45:11,812 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 141.03 -12957 15457 -28414 -28414 0.61664 0.65524 -0.12923 26036 2023-02-14 18:45:13,988 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.020337 Performance: 307.753 ns/day 0.078 hours/ns 35.620 steps/s 2023-02-14 18:45:14,895 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 137.74 -13576 15097 -28672 -28672 0.61729 0.65708 -0.12915 26061 2023-02-14 18:45:16,909 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.020299 Performance: 307.740 ns/day 0.078 hours/ns 35.618 steps/s 2023-02-14 18:45:17,504 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 140.28 -13292 15375 -28668 -28668 0.6191 0.65699 -0.13037 26071 2023-02-14 18:45:19,690 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020391 Performance: 307.743 ns/day 0.078 hours/ns 35.618 steps/s 2023-02-14 18:45:20,329 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 140.01 -13268 15346 -28614 -28614 0.61952 0.65838 -0.1306 26114 2023-02-14 18:45:22,385 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.020300 Performance: 307.756 ns/day 0.078 hours/ns 35.620 steps/s 2023-02-14 18:45:22,953 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 140.55 -13486 15404 -28890 -28890 0.62021 0.65912 -0.13045 26133 2023-02-14 18:45:25,076 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.020159 Performance: 307.770 ns/day 0.078 hours/ns 35.621 steps/s 2023-02-14 18:45:25,700 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 141.15 -13473 15470 -28943 -28943 0.62038 0.65855 -0.13253 26175 2023-02-14 18:45:27,719 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020203 Performance: 307.789 ns/day 0.078 hours/ns 35.624 steps/s 2023-02-14 18:45:28,322 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 140.29 -13709 15375 -29085 -29085 0.62049 0.65996 -0.13124 26206 2023-02-14 18:45:30,357 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020338 Performance: 307.809 ns/day 0.078 hours/ns 35.626 steps/s 2023-02-14 18:45:31,026 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 140.24 -13762 15370 -29132 -29132 0.62061 0.66114 -0.13174 26235 2023-02-14 18:45:33,066 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020294 Performance: 307.820 ns/day 0.078 hours/ns 35.627 steps/s 2023-02-14 18:45:33,780 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 139.33 -13740 15271 -29011 -29011 0.62045 0.66246 -0.13361 26297 2023-02-14 18:45:35,823 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.020404 Performance: 307.826 ns/day 0.078 hours/ns 35.628 steps/s 2023-02-14 18:45:36,689 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 137.54 -13992 15074 -29066 -29066 0.62154 0.66137 -0.13273 26309 2023-02-14 18:45:38,705 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020335 Performance: 307.817 ns/day 0.078 hours/ns 35.627 steps/s 2023-02-14 18:45:39,526 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 140.02 -13672 15346 -29019 -29019 0.62153 0.66301 -0.1333 26317 2023-02-14 18:45:41,538 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.020297 Performance: 307.814 ns/day 0.078 hours/ns 35.627 steps/s 2023-02-14 18:45:42,286 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 140.66 -13474 15416 -28891 -28891 0.62114 0.66207 -0.13307 26339 2023-02-14 18:45:44,346 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020352 Performance: 307.814 ns/day 0.078 hours/ns 35.627 steps/s 2023-02-14 18:45:45,035 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 140.44 -13308 15393 -28700 -28700 0.62282 0.66343 -0.13433 26392 2023-02-14 18:45:47,063 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.020331 Performance: 307.824 ns/day 0.078 hours/ns 35.628 steps/s 2023-02-14 18:45:47,688 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 140.67 -13291 15418 -28708 -28708 0.62388 0.66333 -0.13267 26431 2023-02-14 18:45:49,809 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.020145 Performance: 307.831 ns/day 0.078 hours/ns 35.629 steps/s 2023-02-14 18:45:50,424 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 140.16 -13555 15361 -28917 -28917 0.62533 0.66427 -0.13349 26428 2023-02-14 18:45:52,460 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020255 Performance: 307.849 ns/day 0.078 hours/ns 35.631 steps/s 2023-02-14 18:45:53,259 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 9500 139.43 -13525 15281 -28807 -28807 0.62562 0.66463 -0.13366 26491 2023-02-14 18:45:55,276 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.020312 Performance: 307.848 ns/day 0.078 hours/ns 35.631 steps/s 2023-02-14 18:45:55,808 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 138.02 -13925 15127 -29051 -29051 0.62575 0.66531 -0.13319 26478 2023-02-14 18:45:57,908 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020398 Performance: 307.868 ns/day 0.078 hours/ns 35.633 steps/s 2023-02-14 18:45:58,618 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 139.89 -13562 15333 -28895 -28895 0.62562 0.66427 -0.13395 26515 2023-02-14 18:46:00,633 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.020383 Performance: 307.878 ns/day 0.078 hours/ns 35.634 steps/s 2023-02-14 18:46:01,155 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 140.91 -13574 15444 -29018 -29018 0.62644 0.66362 -0.13372 26551 2023-02-14 18:46:03,311 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020329 Performance: 307.892 ns/day 0.078 hours/ns 35.636 steps/s 2023-02-14 18:46:04,143 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 138.96 -13377 15231 -28608 -28608 0.62651 0.66388 -0.13429 26595 2023-02-14 18:46:06,164 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020352 Performance: 307.887 ns/day 0.078 hours/ns 35.635 steps/s 2023-02-14 18:46:06,813 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 139.33 -13763 15271 -29034 -29034 0.62718 0.66518 -0.13512 26596 2023-02-14 18:46:08,829 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020370 Performance: 307.903 ns/day 0.078 hours/ns 35.637 steps/s 2023-02-14 18:46:09,488 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 140.61 -13371 15411 -28782 -28782 0.62741 0.66518 -0.13509 26591 2023-02-14 18:46:11,549 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020258 Performance: 307.913 ns/day 0.078 hours/ns 35.638 steps/s 2023-02-14 18:46:11,995 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 139.33 -13550 15271 -28821 -28821 0.62777 0.6659 -0.13562 26615 2023-02-14 18:46:14,227 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020535 Performance: 307.928 ns/day 0.078 hours/ns 35.640 steps/s 2023-02-14 18:46:14,916 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 139.69 -13557 15310 -28867 -28867 0.62804 0.66762 -0.13666 26647 2023-02-14 18:46:16,930 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020171 Performance: 307.940 ns/day 0.078 hours/ns 35.641 steps/s 2023-02-14 18:46:17,635 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 140.18 -13435 15364 -28799 -28799 0.62874 0.6671 -0.13679 26678 2023-02-14 18:46:19,646 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020287 Performance: 307.950 ns/day 0.078 hours/ns 35.642 steps/s 2023-02-14 18:46:20,026 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 139.83 -13276 15325 -28601 -28601 0.62935 0.66819 -0.13651 26711 2023-02-14 18:46:22,310 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.020393 Performance: 307.966 ns/day 0.078 hours/ns 35.644 steps/s 2023-02-14 18:46:23,151 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 139.66 -13303 15307 -28610 -28610 0.62903 0.66937 -0.1362 26727 2023-02-14 18:46:25,187 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020321 Performance: 307.958 ns/day 0.078 hours/ns 35.643 steps/s 2023-02-14 18:46:25,841 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 140.57 -13163 15407 -28570 -28570 0.62944 0.67089 -0.13597 26766 2023-02-14 18:46:27,853 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.020202 Performance: 307.974 ns/day 0.078 hours/ns 35.645 steps/s 2023-02-14 18:46:28,586 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 142.19 -13266 15585 -28850 -28850 0.63112 0.67114 -0.13685 26771 2023-02-14 18:46:30,746 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020274 Performance: 307.964 ns/day 0.078 hours/ns 35.644 steps/s 2023-02-14 18:46:31,129 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96400 9640 139.77 -13605 15319 -28924 -28924 0.63223 0.67208 -0.13638 26798 2023-02-14 18:46:33,410 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020293 Performance: 307.980 ns/day 0.078 hours/ns 35.646 steps/s 2023-02-14 18:46:33,979 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 140.11 -13521 15357 -28877 -28877 0.63362 0.67381 -0.13578 26831 2023-02-14 18:46:36,053 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020202 Performance: 307.998 ns/day 0.078 hours/ns 35.648 steps/s 2023-02-14 18:46:36,625 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 140.57 -13401 15406 -28808 -28808 0.63374 0.67465 -0.13494 26854 2023-02-14 18:46:38,723 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020506 Performance: 308.014 ns/day 0.078 hours/ns 35.650 steps/s 2023-02-14 18:46:39,379 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 139.77 -13573 15319 -28892 -28892 0.63386 0.67581 -0.13517 26866 2023-02-14 18:46:41,421 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.020548 Performance: 308.026 ns/day 0.078 hours/ns 35.651 steps/s 2023-02-14 18:46:41,942 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 139.95 -13574 15339 -28913 -28913 0.63467 0.67558 -0.1357 26906 2023-02-14 18:46:44,241 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020299 Performance: 308.024 ns/day 0.078 hours/ns 35.651 steps/s 2023-02-14 18:46:44,803 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 139.89 -13267 15332 -28598 -28598 0.63594 0.6781 -0.13738 26929 2023-02-14 18:46:46,962 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020415 Performance: 308.034 ns/day 0.078 hours/ns 35.652 steps/s 2023-02-14 18:46:47,471 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 137.65 -13633 15087 -28720 -28720 0.63665 0.67734 -0.13773 26965 2023-02-14 18:46:49,649 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.020319 Performance: 308.047 ns/day 0.078 hours/ns 35.654 steps/s 2023-02-14 18:46:50,259 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 141.04 -13076 15458 -28534 -28534 0.63677 0.67888 -0.13656 26989 2023-02-14 18:46:52,381 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020105 Performance: 308.055 ns/day 0.078 hours/ns 35.655 steps/s 2023-02-14 18:46:55,517 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 137.48 -13846 15068 -28913 -28913 0.63733 0.67929 -0.13646 26993 2023-02-14 18:46:57,723 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020353 Performance: 307.769 ns/day 0.078 hours/ns 35.621 steps/s 2023-02-14 18:46:58,899 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 138.11 -13667 15137 -28804 -28804 0.63672 0.67909 -0.13795 27025 2023-02-14 18:47:00,912 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.020402 Performance: 307.726 ns/day 0.078 hours/ns 35.616 steps/s 2023-02-14 18:47:03,002 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 138.27 -13686 15155 -28841 -28841 0.6384 0.68009 -0.13644 27075 2023-02-14 18:47:05,123 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020319 Performance: 307.568 ns/day 0.078 hours/ns 35.598 steps/s 2023-02-14 18:47:05,590 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 138.75 -13576 15207 -28783 -28783 0.64049 0.68069 -0.13707 27115 2023-02-14 18:47:07,777 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020350 Performance: 307.586 ns/day 0.078 hours/ns 35.600 steps/s 2023-02-14 18:47:08,404 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 139.13 -13598 15249 -28847 -28847 0.6424 0.68114 -0.1374 27148 2023-02-14 18:47:10,484 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020398 Performance: 307.597 ns/day 0.078 hours/ns 35.602 steps/s 2023-02-14 18:47:11,088 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 139.48 -13368 15287 -28656 -28656 0.64308 0.68278 -0.13696 27163 2023-02-14 18:47:13,141 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020321 Performance: 307.614 ns/day 0.078 hours/ns 35.604 steps/s 2023-02-14 18:47:13,763 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 140.7 -12922 15421 -28344 -28344 0.64362 0.6837 -0.13738 27235 2023-02-14 18:47:15,828 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.020346 Performance: 307.628 ns/day 0.078 hours/ns 35.605 steps/s 2023-02-14 18:47:16,488 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 139.48 -13570 15287 -28857 -28857 0.64428 0.68451 -0.13822 27233 2023-02-14 18:47:18,502 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020235 Performance: 307.643 ns/day 0.078 hours/ns 35.607 steps/s 2023-02-14 18:47:19,072 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 140.06 -13595 15350 -28945 -28945 0.64449 0.68438 -0.13919 27252 2023-02-14 18:47:21,219 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.020499 Performance: 307.653 ns/day 0.078 hours/ns 35.608 steps/s 2023-02-14 18:47:21,833 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 141.53 -13235 15512 -28747 -28747 0.64545 0.68362 -0.13894 27300 2023-02-14 18:47:23,863 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020498 Performance: 307.671 ns/day 0.078 hours/ns 35.610 steps/s 2023-02-14 18:47:24,375 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 141.6 -13124 15519 -28643 -28643 0.64626 0.68397 -0.13864 27348 2023-02-14 18:47:26,527 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020248 Performance: 307.688 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 18:47:27,262 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 140.56 -13214 15405 -28620 -28620 0.64666 0.6857 -0.13829 27377 2023-02-14 18:47:29,294 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.020218 Performance: 307.692 ns/day 0.078 hours/ns 35.613 steps/s 2023-02-14 18:47:30,034 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 140.17 -13266 15363 -28629 -28629 0.64868 0.68613 -0.13836 27394 2023-02-14 18:47:32,069 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.021579 Performance: 307.696 ns/day 0.078 hours/ns 35.613 steps/s 2023-02-14 18:47:32,846 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 139.8 -13472 15322 -28794 -28794 0.64966 0.68583 -0.13925 27408 2023-02-14 18:47:34,860 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.020299 Performance: 307.698 ns/day 0.078 hours/ns 35.613 steps/s 2023-02-14 18:47:35,532 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 139.92 -13279 15336 -28614 -28614 0.65101 0.68708 -0.14008 27443 2023-02-14 18:47:37,640 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.020396 Performance: 307.701 ns/day 0.078 hours/ns 35.614 steps/s 2023-02-14 18:47:38,132 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98700 9870 140.72 -13246 15423 -28670 -28670 0.65135 0.68898 -0.1402 27473 2023-02-14 18:47:40,283 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.020340 Performance: 307.719 ns/day 0.078 hours/ns 35.616 steps/s 2023-02-14 18:47:40,851 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 140.78 -13276 15430 -28706 -28706 0.65162 0.68899 -0.13989 27487 2023-02-14 18:47:43,008 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.020436 Performance: 307.728 ns/day 0.078 hours/ns 35.617 steps/s 2023-02-14 18:47:43,493 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 139.21 -13652 15258 -28910 -28910 0.65249 0.68929 -0.13974 27517 2023-02-14 18:47:45,690 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.020293 Performance: 307.742 ns/day 0.078 hours/ns 35.618 steps/s 2023-02-14 18:47:46,167 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 139.15 -13630 15251 -28881 -28881 0.65284 0.68972 -0.14155 27556 2023-02-14 18:47:48,349 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.020450 Performance: 307.759 ns/day 0.078 hours/ns 35.620 steps/s 2023-02-14 18:47:48,838 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 138.45 -13685 15174 -28860 -28860 0.65512 0.68952 -0.14119 27592 2023-02-14 18:47:51,001 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.020286 Performance: 307.776 ns/day 0.078 hours/ns 35.622 steps/s 2023-02-14 18:47:51,566 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 141.05 -13278 15460 -28737 -28737 0.65684 0.6901 -0.141 27628 2023-02-14 18:47:53,703 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.020438 Performance: 307.787 ns/day 0.078 hours/ns 35.624 steps/s 2023-02-14 18:47:54,198 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 140.12 -13678 15357 -29035 -29035 0.65903 0.69112 -0.14096 27649 2023-02-14 18:47:56,384 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.020380 Performance: 307.801 ns/day 0.078 hours/ns 35.625 steps/s 2023-02-14 18:47:57,023 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 140.93 -13486 15446 -28932 -28932 0.66002 0.69221 -0.14161 27701 2023-02-14 18:47:59,181 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.020242 Performance: 307.802 ns/day 0.078 hours/ns 35.625 steps/s 2023-02-14 18:47:59,915 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 140.07 -13563 15352 -28915 -28915 0.66107 0.69368 -0.14184 27731 2023-02-14 18:48:01,932 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.021710 Performance: 307.809 ns/day 0.078 hours/ns 35.626 steps/s 2023-02-14 18:48:02,406 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 141.13 -13443 15468 -28912 -28912 0.6627 0.69491 -0.14127 27773 2023-02-14 18:48:04,710 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.020294 Performance: 307.812 ns/day 0.078 hours/ns 35.626 steps/s 2023-02-14 18:48:05,250 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 139.13 -13525 15248 -28774 -28774 0.66326 0.69572 -0.14105 27791 2023-02-14 18:48:07,452 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.020370 Performance: 307.819 ns/day 0.078 hours/ns 35.627 steps/s 2023-02-14 18:48:08,108 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 139.63 -13399 15303 -28702 -28702 0.66457 0.69792 -0.14132 27845 2023-02-14 18:48:10,243 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.020417 Performance: 307.821 ns/day 0.078 hours/ns 35.627 steps/s 2023-02-14 18:48:10,941 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 141.41 -13262 15499 -28761 -28761 0.66585 0.69863 -0.14132 27855 2023-02-14 18:48:12,995 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.020318 Performance: 307.827 ns/day 0.078 hours/ns 35.628 steps/s 2023-02-14 18:48:13,792 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 140.03 -13673 15347 -29020 -29020 0.66749 0.69898 -0.14208 27877 2023-02-14 18:48:13,793 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:46:50.682475 Setup time: 00:00:03.081391 MD loop time: 00:46:47.601084