2023-02-12 04:38:53,819 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. 2023-02-12 04:38:53,820 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.16/T=140/config.tomli as .toml 2023-02-12 04:38:53,826 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.16/T=140/config.tomli as .toml file 2023-02-12 04:38:53,826 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/554665/out_tempseries_test/a=6.16/T=140/config.tomli -------------------------------------------------- n_steps: 100000 time_step: 0.2 mesh_size: [200, 200, 200] sigma: 0 kappa: 1000000 box_size: [8.008, 8.008, 8.008] n_print: 500 tau: 0.01 start_temperature: 140 target_temperature: 140 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/users/samiransen23/554665/out_tempseries_test/a=6.16/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/samiransen23/554665/hymd/__main__.py out_tempseries_test/a=6.16/T=140/config.tomli out_tempseries_test/a=6.16/T=140/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.16/T=140 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-12 04:38:53,965 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-12 04:38:53,982 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 15344.173516308, actual kinetic energy generated: 15344.174090191842 2023-02-12 04:38:54,432 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-12 04:38:55,546 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 -27216 15344 -42561 -42561 0.00083814 0.00080957 0.00019049 -4.7622e-05 2023-02-12 04:38:55,547 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-12 04:38:57,774 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020572 Performance: 783.555 ns/day 0.031 hours/ns 45.345 steps/s 2023-02-12 04:38:59,828 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.020330 Performance: 811.248 ns/day 0.030 hours/ns 46.947 steps/s 2023-02-12 04:39:01,893 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.020565 Performance: 819.626 ns/day 0.029 hours/ns 47.432 steps/s 2023-02-12 04:39:03,932 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020308 Performance: 826.361 ns/day 0.029 hours/ns 47.822 steps/s 2023-02-12 04:39:05,972 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.020359 Performance: 830.393 ns/day 0.029 hours/ns 48.055 steps/s 2023-02-12 04:39:06,520 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 138.83 -14035 15216 -29250 -29250 0.011963 0.0073242 -0.0029716 2610.9 2023-02-12 04:39:08,670 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.020349 Performance: 791.371 ns/day 0.030 hours/ns 45.797 steps/s 2023-02-12 04:39:10,727 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.020287 Performance: 797.963 ns/day 0.030 hours/ns 46.178 steps/s 2023-02-12 04:39:12,765 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020333 Performance: 803.889 ns/day 0.030 hours/ns 46.521 steps/s 2023-02-12 04:39:14,816 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.021083 Performance: 807.997 ns/day 0.030 hours/ns 46.759 steps/s 2023-02-12 04:39:16,870 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020266 Performance: 811.191 ns/day 0.030 hours/ns 46.944 steps/s 2023-02-12 04:39:17,301 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 139.2 -14008 15256 -29264 -29264 0.017563 0.016601 -0.0020954 4762.4 2023-02-12 04:39:19,544 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020215 Performance: 792.795 ns/day 0.030 hours/ns 45.879 steps/s 2023-02-12 04:39:21,598 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020192 Performance: 796.640 ns/day 0.030 hours/ns 46.102 steps/s 2023-02-12 04:39:23,631 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020315 Performance: 800.492 ns/day 0.030 hours/ns 46.325 steps/s 2023-02-12 04:39:25,664 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.020283 Performance: 803.837 ns/day 0.030 hours/ns 46.518 steps/s 2023-02-12 04:39:27,697 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020371 Performance: 806.745 ns/day 0.030 hours/ns 46.687 steps/s 2023-02-12 04:39:28,281 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 142.27 -13728 15593 -29322 -29322 0.029983 0.02644 -0.0090386 6868.8 2023-02-12 04:39:30,434 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020366 Performance: 792.989 ns/day 0.030 hours/ns 45.891 steps/s 2023-02-12 04:39:32,468 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020363 Performance: 796.097 ns/day 0.030 hours/ns 46.070 steps/s 2023-02-12 04:39:34,505 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020223 Performance: 798.835 ns/day 0.030 hours/ns 46.229 steps/s 2023-02-12 04:39:36,540 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020353 Performance: 801.338 ns/day 0.030 hours/ns 46.374 steps/s 2023-02-12 04:39:38,571 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.020164 Performance: 803.672 ns/day 0.030 hours/ns 46.509 steps/s 2023-02-12 04:39:39,106 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 138.77 -13874 15209 -29084 -29084 0.03825 0.03684 -0.011239 8861.7 2023-02-12 04:39:41,283 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020376 Performance: 793.802 ns/day 0.030 hours/ns 45.938 steps/s 2023-02-12 04:39:43,323 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020481 Performance: 796.077 ns/day 0.030 hours/ns 46.069 steps/s 2023-02-12 04:39:45,363 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.020470 Performance: 798.162 ns/day 0.030 hours/ns 46.190 steps/s 2023-02-12 04:39:47,398 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.020383 Performance: 800.156 ns/day 0.030 hours/ns 46.305 steps/s 2023-02-12 04:39:49,434 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020422 Performance: 801.990 ns/day 0.030 hours/ns 46.411 steps/s 2023-02-12 04:39:50,041 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 140.11 -13703 15356 -29059 -29059 0.041717 0.04446 -0.014344 10954 2023-02-12 04:39:52,091 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020303 Performance: 794.870 ns/day 0.030 hours/ns 45.999 steps/s 2023-02-12 04:39:54,130 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.020297 Performance: 796.704 ns/day 0.030 hours/ns 46.106 steps/s 2023-02-12 04:39:56,166 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.020496 Performance: 798.442 ns/day 0.030 hours/ns 46.206 steps/s 2023-02-12 04:39:58,206 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020394 Performance: 800.031 ns/day 0.030 hours/ns 46.298 steps/s 2023-02-12 04:40:00,263 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.020463 Performance: 801.299 ns/day 0.030 hours/ns 46.371 steps/s 2023-02-12 04:40:00,698 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 141.11 -13794 15465 -29259 -29259 0.04446 0.053889 -0.015944 12966 2023-02-12 04:40:02,957 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020282 Performance: 794.917 ns/day 0.030 hours/ns 46.002 steps/s 2023-02-12 04:40:04,996 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.020224 Performance: 796.459 ns/day 0.030 hours/ns 46.091 steps/s 2023-02-12 04:40:07,036 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020502 Performance: 797.901 ns/day 0.030 hours/ns 46.175 steps/s 2023-02-12 04:40:09,078 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.020361 Performance: 799.243 ns/day 0.030 hours/ns 46.252 steps/s 2023-02-12 04:40:11,138 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.020436 Performance: 800.323 ns/day 0.030 hours/ns 46.315 steps/s 2023-02-12 04:40:11,561 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 141.82 -13674 15544 -29218 -29218 0.051603 0.061022 -0.016268 15079 2023-02-12 04:40:13,831 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020403 Performance: 794.865 ns/day 0.030 hours/ns 45.999 steps/s 2023-02-12 04:40:15,891 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020415 Performance: 795.994 ns/day 0.030 hours/ns 46.064 steps/s 2023-02-12 04:40:17,949 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.020472 Performance: 797.080 ns/day 0.030 hours/ns 46.127 steps/s 2023-02-12 04:40:20,019 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.021857 Performance: 798.008 ns/day 0.030 hours/ns 46.181 steps/s 2023-02-12 04:40:22,085 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020467 Performance: 798.923 ns/day 0.030 hours/ns 46.234 steps/s 2023-02-12 04:40:22,657 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 139.53 -13848 15292 -29140 -29140 0.057603 0.067613 -0.015353 17329 2023-02-12 04:40:24,793 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.020182 Performance: 794.044 ns/day 0.030 hours/ns 45.952 steps/s 2023-02-12 04:40:26,849 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020332 Performance: 795.086 ns/day 0.030 hours/ns 46.012 steps/s 2023-02-12 04:40:28,891 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020365 Performance: 796.208 ns/day 0.030 hours/ns 46.077 steps/s 2023-02-12 04:40:30,950 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020417 Performance: 797.138 ns/day 0.030 hours/ns 46.131 steps/s 2023-02-12 04:40:33,003 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020315 Performance: 798.077 ns/day 0.030 hours/ns 46.185 steps/s 2023-02-12 04:40:33,597 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 141.7 -13744 15531 -29275 -29275 0.065032 0.076119 -0.021411 19421 2023-02-12 04:40:35,720 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020407 Performance: 793.679 ns/day 0.030 hours/ns 45.930 steps/s 2023-02-12 04:40:37,780 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020528 Performance: 794.589 ns/day 0.030 hours/ns 45.983 steps/s 2023-02-12 04:40:39,840 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.020406 Performance: 795.463 ns/day 0.030 hours/ns 46.034 steps/s 2023-02-12 04:40:41,917 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020333 Performance: 796.175 ns/day 0.030 hours/ns 46.075 steps/s 2023-02-12 04:40:43,957 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.020376 Performance: 797.132 ns/day 0.030 hours/ns 46.130 steps/s 2023-02-12 04:40:44,487 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 1000 141.78 -13760 15539 -29299 -29299 0.072956 0.083452 -0.02483 21501 2023-02-12 04:40:46,632 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020411 Performance: 793.495 ns/day 0.030 hours/ns 45.920 steps/s 2023-02-12 04:40:48,672 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020386 Performance: 794.456 ns/day 0.030 hours/ns 45.975 steps/s 2023-02-12 04:40:50,737 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020420 Performance: 795.219 ns/day 0.030 hours/ns 46.020 steps/s 2023-02-12 04:40:52,793 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020328 Performance: 796.008 ns/day 0.030 hours/ns 46.065 steps/s 2023-02-12 04:40:54,834 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020504 Performance: 796.878 ns/day 0.030 hours/ns 46.116 steps/s 2023-02-12 04:40:55,345 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 1100 141.26 -13639 15483 -29122 -29122 0.0845 0.090824 -0.027697 23591 2023-02-12 04:40:57,612 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020434 Performance: 792.895 ns/day 0.030 hours/ns 45.885 steps/s 2023-02-12 04:40:59,655 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.020363 Performance: 793.771 ns/day 0.030 hours/ns 45.936 steps/s 2023-02-12 04:41:01,751 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020199 Performance: 794.276 ns/day 0.030 hours/ns 45.965 steps/s 2023-02-12 04:41:03,791 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.020410 Performance: 795.120 ns/day 0.030 hours/ns 46.014 steps/s 2023-02-12 04:41:05,850 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.020525 Performance: 795.814 ns/day 0.030 hours/ns 46.054 steps/s 2023-02-12 04:41:06,829 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 1200 138.97 -13720 15232 -28951 -28951 0.092615 0.10502 -0.029335 25741 2023-02-12 04:41:08,958 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020458 Performance: 790.227 ns/day 0.030 hours/ns 45.731 steps/s 2023-02-12 04:41:11,049 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020445 Performance: 790.785 ns/day 0.030 hours/ns 45.763 steps/s 2023-02-12 04:41:13,109 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020279 Performance: 791.502 ns/day 0.030 hours/ns 45.805 steps/s 2023-02-12 04:41:15,168 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.020282 Performance: 792.207 ns/day 0.030 hours/ns 45.845 steps/s 2023-02-12 04:41:17,226 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.020407 Performance: 792.900 ns/day 0.030 hours/ns 45.885 steps/s 2023-02-12 04:41:17,676 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 1300 139.93 -13814 15336 -29150 -29150 0.10107 0.10945 -0.028935 27772 2023-02-12 04:41:19,942 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.024532 Performance: 789.952 ns/day 0.030 hours/ns 45.715 steps/s 2023-02-12 04:41:22,031 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020637 Performance: 790.481 ns/day 0.030 hours/ns 45.745 steps/s 2023-02-12 04:41:24,094 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.020603 Performance: 791.135 ns/day 0.030 hours/ns 45.783 steps/s 2023-02-12 04:41:26,172 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.020470 Performance: 791.693 ns/day 0.030 hours/ns 45.816 steps/s 2023-02-12 04:41:28,218 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020512 Performance: 792.401 ns/day 0.030 hours/ns 45.857 steps/s 2023-02-12 04:41:28,632 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 1400 139.11 -13853 15247 -29100 -29100 0.10963 0.1203 -0.028868 29839 2023-02-12 04:41:30,933 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020328 Performance: 789.680 ns/day 0.030 hours/ns 45.699 steps/s 2023-02-12 04:41:32,980 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020348 Performance: 790.385 ns/day 0.030 hours/ns 45.740 steps/s 2023-02-12 04:41:35,055 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.020497 Performance: 790.939 ns/day 0.030 hours/ns 45.772 steps/s 2023-02-12 04:41:37,098 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020375 Performance: 791.635 ns/day 0.030 hours/ns 45.812 steps/s 2023-02-12 04:41:39,140 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020454 Performance: 792.314 ns/day 0.030 hours/ns 45.851 steps/s 2023-02-12 04:41:39,562 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 1500 137.13 -14171 15030 -29201 -29201 0.11829 0.12051 -0.03103 31981 2023-02-12 04:41:41,855 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020401 Performance: 789.768 ns/day 0.030 hours/ns 45.704 steps/s 2023-02-12 04:41:43,900 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.020451 Performance: 790.441 ns/day 0.030 hours/ns 45.743 steps/s 2023-02-12 04:41:45,975 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.020455 Performance: 790.958 ns/day 0.030 hours/ns 45.773 steps/s 2023-02-12 04:41:48,017 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020381 Performance: 791.610 ns/day 0.030 hours/ns 45.811 steps/s 2023-02-12 04:41:50,095 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.021856 Performance: 792.086 ns/day 0.030 hours/ns 45.838 steps/s 2023-02-12 04:41:50,544 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 1600 140.48 -13941 15396 -29337 -29337 0.12033 0.12469 -0.037183 34089 2023-02-12 04:41:52,812 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020440 Performance: 789.695 ns/day 0.030 hours/ns 45.700 steps/s 2023-02-12 04:41:54,863 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.021734 Performance: 790.299 ns/day 0.030 hours/ns 45.735 steps/s 2023-02-12 04:41:56,935 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020490 Performance: 790.795 ns/day 0.030 hours/ns 45.764 steps/s 2023-02-12 04:41:58,980 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020432 Performance: 791.399 ns/day 0.030 hours/ns 45.799 steps/s 2023-02-12 04:42:01,072 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.020454 Performance: 791.790 ns/day 0.030 hours/ns 45.821 steps/s 2023-02-12 04:42:01,525 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 1700 139.88 -13880 15331 -29211 -29211 0.13129 0.13433 -0.037126 36244 2023-02-12 04:42:03,775 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020490 Performance: 789.603 ns/day 0.030 hours/ns 45.695 steps/s 2023-02-12 04:42:05,840 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.020443 Performance: 790.114 ns/day 0.030 hours/ns 45.724 steps/s 2023-02-12 04:42:07,895 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020451 Performance: 790.657 ns/day 0.030 hours/ns 45.756 steps/s 2023-02-12 04:42:09,952 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.021871 Performance: 791.180 ns/day 0.030 hours/ns 45.786 steps/s 2023-02-12 04:42:12,033 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.020519 Performance: 791.594 ns/day 0.030 hours/ns 45.810 steps/s 2023-02-12 04:42:12,500 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 1800 138.53 -13944 15184 -29127 -29127 0.13848 0.14557 -0.038355 38309 2023-02-12 04:42:14,757 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020589 Performance: 789.443 ns/day 0.030 hours/ns 45.685 steps/s 2023-02-12 04:42:16,825 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020355 Performance: 789.918 ns/day 0.030 hours/ns 45.713 steps/s 2023-02-12 04:42:18,874 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020251 Performance: 790.457 ns/day 0.030 hours/ns 45.744 steps/s 2023-02-12 04:42:20,962 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020462 Performance: 790.834 ns/day 0.030 hours/ns 45.766 steps/s 2023-02-12 04:42:23,013 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020465 Performance: 791.344 ns/day 0.030 hours/ns 45.795 steps/s 2023-02-12 04:42:23,467 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 1900 141.88 -13675 15551 -29226 -29226 0.14174 0.15132 -0.032916 40343 2023-02-12 04:42:25,745 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020433 Performance: 789.280 ns/day 0.030 hours/ns 45.676 steps/s 2023-02-12 04:42:27,797 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020387 Performance: 789.790 ns/day 0.030 hours/ns 45.705 steps/s 2023-02-12 04:42:29,854 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020516 Performance: 790.272 ns/day 0.030 hours/ns 45.733 steps/s 2023-02-12 04:42:31,941 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020420 Performance: 790.636 ns/day 0.030 hours/ns 45.754 steps/s 2023-02-12 04:42:33,994 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.020424 Performance: 791.118 ns/day 0.030 hours/ns 45.782 steps/s 2023-02-12 04:42:34,446 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 2000 138 -14143 15125 -29268 -29268 0.14751 0.1534 -0.036788 42384 2023-02-12 04:42:36,702 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.020444 Performance: 789.242 ns/day 0.030 hours/ns 45.674 steps/s 2023-02-12 04:42:38,754 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020475 Performance: 789.729 ns/day 0.030 hours/ns 45.702 steps/s 2023-02-12 04:42:40,823 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.020532 Performance: 790.145 ns/day 0.030 hours/ns 45.726 steps/s 2023-02-12 04:42:42,880 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020466 Performance: 790.598 ns/day 0.030 hours/ns 45.752 steps/s 2023-02-12 04:42:44,929 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020475 Performance: 791.070 ns/day 0.030 hours/ns 45.780 steps/s 2023-02-12 04:42:45,371 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 141.17 -13631 15472 -29103 -29103 0.15696 0.1698 -0.041545 44339 2023-02-12 04:42:47,624 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020335 Performance: 789.327 ns/day 0.030 hours/ns 45.679 steps/s 2023-02-12 04:42:49,677 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020492 Performance: 789.788 ns/day 0.030 hours/ns 45.705 steps/s 2023-02-12 04:42:51,755 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020561 Performance: 790.155 ns/day 0.030 hours/ns 45.727 steps/s 2023-02-12 04:42:53,810 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020434 Performance: 790.593 ns/day 0.030 hours/ns 45.752 steps/s 2023-02-12 04:42:55,862 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020449 Performance: 791.033 ns/day 0.030 hours/ns 45.777 steps/s 2023-02-12 04:42:56,300 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 2200 141.38 -13809 15495 -29304 -29304 0.16623 0.17605 -0.042488 46305 2023-02-12 04:42:58,573 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020412 Performance: 789.319 ns/day 0.030 hours/ns 45.678 steps/s 2023-02-12 04:43:00,642 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020315 Performance: 789.705 ns/day 0.030 hours/ns 45.700 steps/s 2023-02-12 04:43:02,695 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020407 Performance: 790.139 ns/day 0.030 hours/ns 45.726 steps/s 2023-02-12 04:43:04,750 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.020971 Performance: 790.557 ns/day 0.030 hours/ns 45.750 steps/s 2023-02-12 04:43:06,802 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.020513 Performance: 790.977 ns/day 0.030 hours/ns 45.774 steps/s 2023-02-12 04:43:07,478 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 2300 138.78 -14013 15211 -29223 -29223 0.17431 0.18367 -0.050269 48401 2023-02-12 04:43:09,510 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020502 Performance: 789.349 ns/day 0.030 hours/ns 45.680 steps/s 2023-02-12 04:43:11,582 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.020478 Performance: 789.710 ns/day 0.030 hours/ns 45.701 steps/s 2023-02-12 04:43:13,636 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020508 Performance: 790.119 ns/day 0.030 hours/ns 45.724 steps/s 2023-02-12 04:43:15,693 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.020421 Performance: 790.514 ns/day 0.030 hours/ns 45.747 steps/s 2023-02-12 04:43:17,760 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020456 Performance: 790.872 ns/day 0.030 hours/ns 45.768 steps/s 2023-02-12 04:43:18,371 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 2400 139.66 -14037 15307 -29344 -29344 0.18017 0.19062 -0.053003 50409 2023-02-12 04:43:20,476 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020357 Performance: 789.287 ns/day 0.030 hours/ns 45.676 steps/s 2023-02-12 04:43:22,528 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020370 Performance: 789.693 ns/day 0.030 hours/ns 45.700 steps/s 2023-02-12 04:43:24,579 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020423 Performance: 790.097 ns/day 0.030 hours/ns 45.723 steps/s 2023-02-12 04:43:26,635 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020471 Performance: 790.477 ns/day 0.030 hours/ns 45.745 steps/s 2023-02-12 04:43:28,685 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020266 Performance: 790.872 ns/day 0.030 hours/ns 45.768 steps/s 2023-02-12 04:43:29,298 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 2500 139.51 -13883 15290 -29174 -29174 0.19228 0.19967 -0.054441 52606 2023-02-12 04:43:31,420 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.020372 Performance: 789.296 ns/day 0.030 hours/ns 45.677 steps/s 2023-02-12 04:43:33,470 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020571 Performance: 789.689 ns/day 0.030 hours/ns 45.700 steps/s 2023-02-12 04:43:35,523 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020452 Performance: 790.072 ns/day 0.030 hours/ns 45.722 steps/s 2023-02-12 04:43:37,577 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.023757 Performance: 790.443 ns/day 0.030 hours/ns 45.743 steps/s 2023-02-12 04:43:39,626 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020761 Performance: 790.826 ns/day 0.030 hours/ns 45.765 steps/s 2023-02-12 04:43:40,056 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 2600 141.05 -13838 15459 -29297 -29297 0.19376 0.20828 -0.061451 54746 2023-02-12 04:43:42,321 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020380 Performance: 789.421 ns/day 0.030 hours/ns 45.684 steps/s 2023-02-12 04:43:44,370 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.020390 Performance: 789.801 ns/day 0.030 hours/ns 45.706 steps/s 2023-02-12 04:43:46,424 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.020538 Performance: 790.166 ns/day 0.030 hours/ns 45.727 steps/s 2023-02-12 04:43:48,474 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.020288 Performance: 790.535 ns/day 0.030 hours/ns 45.749 steps/s 2023-02-12 04:43:50,548 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.022910 Performance: 790.836 ns/day 0.030 hours/ns 45.766 steps/s 2023-02-12 04:43:51,180 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 2700 140.86 -13958 15439 -29397 -29397 0.20169 0.2227 -0.061737 56798 2023-02-12 04:43:53,237 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020529 Performance: 789.497 ns/day 0.030 hours/ns 45.688 steps/s 2023-02-12 04:43:55,292 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020463 Performance: 789.849 ns/day 0.030 hours/ns 45.709 steps/s 2023-02-12 04:43:57,359 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.020431 Performance: 790.164 ns/day 0.030 hours/ns 45.727 steps/s 2023-02-12 04:43:59,411 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020544 Performance: 790.516 ns/day 0.030 hours/ns 45.747 steps/s 2023-02-12 04:44:01,485 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020487 Performance: 790.805 ns/day 0.030 hours/ns 45.764 steps/s 2023-02-12 04:44:02,166 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 2800 140.57 -13703 15407 -29110 -29110 0.20658 0.22801 -0.062204 58830 2023-02-12 04:44:04,201 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.020373 Performance: 789.444 ns/day 0.030 hours/ns 45.685 steps/s 2023-02-12 04:44:06,253 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020472 Performance: 789.791 ns/day 0.030 hours/ns 45.706 steps/s 2023-02-12 04:44:08,321 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020383 Performance: 790.094 ns/day 0.030 hours/ns 45.723 steps/s 2023-02-12 04:44:10,393 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.020187 Performance: 790.382 ns/day 0.030 hours/ns 45.740 steps/s 2023-02-12 04:44:12,450 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020379 Performance: 790.707 ns/day 0.030 hours/ns 45.758 steps/s 2023-02-12 04:44:13,176 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 2900 140.46 -13740 15395 -29134 -29134 0.21762 0.23634 -0.061032 61108 2023-02-12 04:44:15,215 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.020365 Performance: 789.273 ns/day 0.030 hours/ns 45.676 steps/s 2023-02-12 04:44:17,268 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020449 Performance: 789.607 ns/day 0.030 hours/ns 45.695 steps/s 2023-02-12 04:44:19,333 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020443 Performance: 789.906 ns/day 0.030 hours/ns 45.712 steps/s 2023-02-12 04:44:21,409 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020326 Performance: 790.179 ns/day 0.030 hours/ns 45.728 steps/s 2023-02-12 04:44:23,460 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.020416 Performance: 790.505 ns/day 0.030 hours/ns 45.747 steps/s 2023-02-12 04:44:24,135 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 139.13 -13939 15248 -29187 -29187 0.22302 0.24175 -0.061184 63254 2023-02-12 04:44:26,175 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020405 Performance: 789.240 ns/day 0.030 hours/ns 45.674 steps/s 2023-02-12 04:44:28,226 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.020458 Performance: 789.569 ns/day 0.030 hours/ns 45.693 steps/s 2023-02-12 04:44:30,312 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.020610 Performance: 789.812 ns/day 0.030 hours/ns 45.707 steps/s 2023-02-12 04:44:32,369 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020599 Performance: 790.117 ns/day 0.030 hours/ns 45.724 steps/s 2023-02-12 04:44:34,420 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020427 Performance: 790.434 ns/day 0.030 hours/ns 45.743 steps/s 2023-02-12 04:44:35,037 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 3100 140.54 -13747 15404 -29151 -29151 0.22675 0.25007 -0.067242 65205 2023-02-12 04:44:37,157 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.020448 Performance: 789.160 ns/day 0.030 hours/ns 45.669 steps/s 2023-02-12 04:44:39,214 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020528 Performance: 789.465 ns/day 0.030 hours/ns 45.687 steps/s 2023-02-12 04:44:41,315 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020377 Performance: 789.666 ns/day 0.030 hours/ns 45.698 steps/s 2023-02-12 04:44:43,375 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.020896 Performance: 789.957 ns/day 0.030 hours/ns 45.715 steps/s 2023-02-12 04:44:45,434 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.020744 Performance: 790.248 ns/day 0.030 hours/ns 45.732 steps/s 2023-02-12 04:44:46,072 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 3200 139.58 -13966 15298 -29264 -29264 0.23079 0.25007 -0.063013 67246 2023-02-12 04:44:48,106 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020459 Performance: 789.158 ns/day 0.030 hours/ns 45.669 steps/s 2023-02-12 04:44:50,182 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020259 Performance: 789.411 ns/day 0.030 hours/ns 45.684 steps/s 2023-02-12 04:44:52,249 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.020428 Performance: 789.682 ns/day 0.030 hours/ns 45.699 steps/s 2023-02-12 04:44:54,306 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020446 Performance: 789.972 ns/day 0.030 hours/ns 45.716 steps/s 2023-02-12 04:44:56,361 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020455 Performance: 790.261 ns/day 0.030 hours/ns 45.733 steps/s 2023-02-12 04:44:56,989 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 3300 141.07 -13554 15461 -29016 -29016 0.23698 0.25843 -0.065823 69363 2023-02-12 04:44:59,022 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020464 Performance: 789.229 ns/day 0.030 hours/ns 45.673 steps/s 2023-02-12 04:45:01,098 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.020443 Performance: 789.474 ns/day 0.030 hours/ns 45.687 steps/s 2023-02-12 04:45:03,156 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.020451 Performance: 789.754 ns/day 0.030 hours/ns 45.703 steps/s 2023-02-12 04:45:05,211 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020403 Performance: 790.040 ns/day 0.030 hours/ns 45.720 steps/s 2023-02-12 04:45:07,268 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.020714 Performance: 790.317 ns/day 0.030 hours/ns 45.736 steps/s 2023-02-12 04:45:07,839 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 3400 138.52 -14256 15182 -29438 -29438 0.24311 0.26638 -0.066556 71409 2023-02-12 04:45:10,082 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.021929 Performance: 788.992 ns/day 0.030 hours/ns 45.659 steps/s 2023-02-12 04:45:12,145 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020486 Performance: 789.258 ns/day 0.030 hours/ns 45.675 steps/s 2023-02-12 04:45:14,255 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.023807 Performance: 789.424 ns/day 0.030 hours/ns 45.684 steps/s 2023-02-12 04:45:16,645 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.023812 Performance: 789.007 ns/day 0.030 hours/ns 45.660 steps/s 2023-02-12 04:45:19,036 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.023897 Performance: 788.593 ns/day 0.030 hours/ns 45.636 steps/s 2023-02-12 04:45:19,720 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 3500 140.7 -13876 15421 -29297 -29297 0.2527 0.2715 -0.070023 73392 2023-02-12 04:45:21,788 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020497 Performance: 787.448 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 04:45:23,853 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020363 Performance: 787.711 ns/day 0.030 hours/ns 45.585 steps/s 2023-02-12 04:45:25,908 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020997 Performance: 787.992 ns/day 0.030 hours/ns 45.601 steps/s 2023-02-12 04:45:27,993 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.020463 Performance: 788.209 ns/day 0.030 hours/ns 45.614 steps/s 2023-02-12 04:45:30,052 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.021780 Performance: 788.475 ns/day 0.030 hours/ns 45.629 steps/s 2023-02-12 04:45:30,457 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 3600 137.73 -14135 15096 -29231 -29231 0.26653 0.28015 -0.072299 75461 2023-02-12 04:45:32,772 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.020493 Performance: 787.425 ns/day 0.030 hours/ns 45.569 steps/s 2023-02-12 04:45:34,838 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.020397 Performance: 787.679 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 04:45:36,891 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020519 Performance: 787.955 ns/day 0.030 hours/ns 45.599 steps/s 2023-02-12 04:45:38,960 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.020345 Performance: 788.197 ns/day 0.030 hours/ns 45.613 steps/s 2023-02-12 04:45:41,025 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020613 Performance: 788.444 ns/day 0.030 hours/ns 45.628 steps/s 2023-02-12 04:45:41,653 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 3700 140.96 -13832 15449 -29282 -29282 0.2732 0.2864 -0.070785 77561 2023-02-12 04:45:43,774 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.020478 Performance: 787.368 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 04:45:45,833 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.025095 Performance: 787.629 ns/day 0.030 hours/ns 45.580 steps/s 2023-02-12 04:45:47,883 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.020355 Performance: 787.904 ns/day 0.030 hours/ns 45.596 steps/s 2023-02-12 04:45:49,954 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.021841 Performance: 788.135 ns/day 0.030 hours/ns 45.610 steps/s 2023-02-12 04:45:52,020 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.020538 Performance: 788.375 ns/day 0.030 hours/ns 45.624 steps/s 2023-02-12 04:45:52,650 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 3800 140.11 -13862 15356 -29218 -29218 0.28295 0.29044 -0.079881 79703 2023-02-12 04:45:54,723 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.020352 Performance: 787.414 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 04:45:56,779 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.020507 Performance: 787.673 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 04:45:58,836 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.020580 Performance: 787.927 ns/day 0.030 hours/ns 45.598 steps/s 2023-02-12 04:46:00,909 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020427 Performance: 788.149 ns/day 0.030 hours/ns 45.610 steps/s 2023-02-12 04:46:02,975 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.030346 Performance: 788.382 ns/day 0.030 hours/ns 45.624 steps/s 2023-02-12 04:46:03,374 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 3900 143.83 -13340 15764 -29104 -29104 0.29246 0.29865 -0.076347 81746 2023-02-12 04:46:05,668 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.020363 Performance: 787.464 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-12 04:46:07,720 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.020448 Performance: 787.723 ns/day 0.030 hours/ns 45.586 steps/s 2023-02-12 04:46:09,775 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.020448 Performance: 787.975 ns/day 0.030 hours/ns 45.600 steps/s 2023-02-12 04:46:11,851 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.020455 Performance: 788.186 ns/day 0.030 hours/ns 45.613 steps/s 2023-02-12 04:46:13,901 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.020434 Performance: 788.443 ns/day 0.030 hours/ns 45.628 steps/s 2023-02-12 04:46:14,566 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 4000 138.42 -13956 15171 -29127 -29127 0.30162 0.30388 -0.083433 83957 2023-02-12 04:46:16,606 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.020257 Performance: 787.524 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-12 04:46:18,661 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.020480 Performance: 787.772 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 04:46:20,726 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.020903 Performance: 788.000 ns/day 0.030 hours/ns 45.602 steps/s 2023-02-12 04:46:22,786 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.020492 Performance: 788.234 ns/day 0.030 hours/ns 45.615 steps/s 2023-02-12 04:46:24,835 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.020426 Performance: 788.486 ns/day 0.030 hours/ns 45.630 steps/s 2023-02-12 04:46:25,520 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 4100 139.45 -13944 15284 -29228 -29228 0.31613 0.3124 -0.0861 86109 2023-02-12 04:46:27,575 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.020360 Performance: 787.529 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 04:46:29,631 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.020520 Performance: 787.769 ns/day 0.030 hours/ns 45.588 steps/s 2023-02-12 04:46:31,696 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.020470 Performance: 787.990 ns/day 0.030 hours/ns 45.601 steps/s 2023-02-12 04:46:33,754 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.020406 Performance: 788.222 ns/day 0.030 hours/ns 45.615 steps/s 2023-02-12 04:46:35,822 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.020438 Performance: 788.435 ns/day 0.030 hours/ns 45.627 steps/s 2023-02-12 04:46:36,344 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 4200 140.99 -13766 15452 -29218 -29218 0.32749 0.32521 -0.085719 88008 2023-02-12 04:46:38,505 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.020609 Performance: 787.598 ns/day 0.030 hours/ns 45.579 steps/s 2023-02-12 04:46:40,565 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.020356 Performance: 787.825 ns/day 0.030 hours/ns 45.592 steps/s 2023-02-12 04:46:42,612 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.020538 Performance: 788.072 ns/day 0.030 hours/ns 45.606 steps/s 2023-02-12 04:46:44,663 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.020524 Performance: 788.310 ns/day 0.030 hours/ns 45.620 steps/s 2023-02-12 04:46:46,711 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.020648 Performance: 788.551 ns/day 0.030 hours/ns 45.634 steps/s 2023-02-12 04:46:47,314 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 4300 138.21 -14093 15148 -29241 -29241 0.33884 0.33189 -0.085338 89973 2023-02-12 04:46:49,435 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.020362 Performance: 787.666 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 04:46:51,495 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.020451 Performance: 787.887 ns/day 0.030 hours/ns 45.595 steps/s 2023-02-12 04:46:53,543 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.020350 Performance: 788.125 ns/day 0.030 hours/ns 45.609 steps/s 2023-02-12 04:46:55,590 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.020390 Performance: 788.365 ns/day 0.030 hours/ns 45.623 steps/s 2023-02-12 04:46:57,637 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.020473 Performance: 788.602 ns/day 0.030 hours/ns 45.637 steps/s 2023-02-12 04:46:58,061 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 4400 139.47 -13887 15287 -29173 -29173 0.34387 0.34082 -0.093758 91935 2023-02-12 04:47:00,362 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.020696 Performance: 787.733 ns/day 0.030 hours/ns 45.586 steps/s 2023-02-12 04:47:02,409 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.020459 Performance: 787.971 ns/day 0.030 hours/ns 45.600 steps/s 2023-02-12 04:47:04,459 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.020602 Performance: 788.201 ns/day 0.030 hours/ns 45.613 steps/s 2023-02-12 04:47:06,508 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.020560 Performance: 788.431 ns/day 0.030 hours/ns 45.627 steps/s 2023-02-12 04:47:08,555 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.020549 Performance: 788.663 ns/day 0.030 hours/ns 45.640 steps/s 2023-02-12 04:47:09,243 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 4500 139.52 -13746 15292 -29038 -29038 0.35194 0.34775 -0.09681 94019 2023-02-12 04:47:11,307 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020463 Performance: 787.771 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 04:47:13,359 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.020441 Performance: 787.995 ns/day 0.030 hours/ns 45.602 steps/s 2023-02-12 04:47:15,406 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.020491 Performance: 788.224 ns/day 0.030 hours/ns 45.615 steps/s 2023-02-12 04:47:17,464 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.020517 Performance: 788.435 ns/day 0.030 hours/ns 45.627 steps/s 2023-02-12 04:47:19,510 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020478 Performance: 788.663 ns/day 0.030 hours/ns 45.640 steps/s 2023-02-12 04:47:19,921 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 4600 140.92 -13760 15445 -29205 -29205 0.35602 0.35768 -0.096141 96058 2023-02-12 04:47:22,239 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.020561 Performance: 787.826 ns/day 0.030 hours/ns 45.592 steps/s 2023-02-12 04:47:24,286 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020519 Performance: 788.053 ns/day 0.030 hours/ns 45.605 steps/s 2023-02-12 04:47:26,335 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020598 Performance: 788.274 ns/day 0.030 hours/ns 45.618 steps/s 2023-02-12 04:47:28,384 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020556 Performance: 788.495 ns/day 0.030 hours/ns 45.630 steps/s 2023-02-12 04:47:30,447 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020506 Performance: 788.690 ns/day 0.030 hours/ns 45.642 steps/s 2023-02-12 04:47:31,165 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 4700 139.26 -13780 15263 -29043 -29043 0.36358 0.35751 -0.10545 98029 2023-02-12 04:47:33,347 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.020553 Performance: 787.611 ns/day 0.030 hours/ns 45.579 steps/s 2023-02-12 04:47:35,395 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020419 Performance: 787.832 ns/day 0.030 hours/ns 45.592 steps/s 2023-02-12 04:47:37,441 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.020373 Performance: 788.055 ns/day 0.030 hours/ns 45.605 steps/s 2023-02-12 04:47:39,490 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020529 Performance: 788.271 ns/day 0.030 hours/ns 45.618 steps/s 2023-02-12 04:47:41,554 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020454 Performance: 788.463 ns/day 0.030 hours/ns 45.629 steps/s 2023-02-12 04:47:42,237 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 4800 140.77 -13713 15429 -29141 -29141 0.37191 0.36526 -0.11022 99978 2023-02-12 04:47:44,266 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020355 Performance: 787.687 ns/day 0.030 hours/ns 45.584 steps/s 2023-02-12 04:47:46,314 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020453 Performance: 787.904 ns/day 0.030 hours/ns 45.596 steps/s 2023-02-12 04:47:48,362 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.020536 Performance: 788.117 ns/day 0.030 hours/ns 45.609 steps/s 2023-02-12 04:47:50,424 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020536 Performance: 788.311 ns/day 0.030 hours/ns 45.620 steps/s 2023-02-12 04:47:52,474 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020560 Performance: 788.518 ns/day 0.030 hours/ns 45.632 steps/s 2023-02-12 04:47:52,938 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 4900 140.22 -14035 15368 -29404 -29404 0.37673 0.37074 -0.10961 1.0203e+05 2023-02-12 04:47:55,176 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020552 Performance: 787.773 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 04:47:57,224 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.020507 Performance: 787.985 ns/day 0.030 hours/ns 45.601 steps/s 2023-02-12 04:47:59,270 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020360 Performance: 788.198 ns/day 0.030 hours/ns 45.613 steps/s 2023-02-12 04:48:01,334 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020500 Performance: 788.383 ns/day 0.030 hours/ns 45.624 steps/s 2023-02-12 04:48:03,381 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.020403 Performance: 788.592 ns/day 0.030 hours/ns 45.636 steps/s 2023-02-12 04:48:04,094 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 5000 141.69 -13670 15529 -29198 -29198 0.38566 0.37489 -0.10736 1.0401e+05 2023-02-12 04:48:06,122 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020474 Performance: 787.804 ns/day 0.030 hours/ns 45.591 steps/s 2023-02-12 04:48:08,170 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.020488 Performance: 788.012 ns/day 0.030 hours/ns 45.603 steps/s 2023-02-12 04:48:10,249 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020365 Performance: 788.172 ns/day 0.030 hours/ns 45.612 steps/s 2023-02-12 04:48:12,297 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020436 Performance: 788.377 ns/day 0.030 hours/ns 45.624 steps/s 2023-02-12 04:48:14,348 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.020421 Performance: 788.576 ns/day 0.030 hours/ns 45.635 steps/s 2023-02-12 04:48:15,125 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 5100 141.5 -13658 15508 -29166 -29166 0.39122 0.38412 -0.10532 1.0614e+05 2023-02-12 04:48:17,163 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.020478 Performance: 787.700 ns/day 0.030 hours/ns 45.584 steps/s 2023-02-12 04:48:19,211 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.020383 Performance: 787.904 ns/day 0.030 hours/ns 45.596 steps/s 2023-02-12 04:48:21,290 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020351 Performance: 788.062 ns/day 0.030 hours/ns 45.605 steps/s 2023-02-12 04:48:23,340 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.020417 Performance: 788.261 ns/day 0.030 hours/ns 45.617 steps/s 2023-02-12 04:48:25,388 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020530 Performance: 788.460 ns/day 0.030 hours/ns 45.628 steps/s 2023-02-12 04:48:25,831 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 141.17 -13649 15472 -29121 -29121 0.39686 0.39397 -0.10923 1.0815e+05 2023-02-12 04:48:28,103 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020430 Performance: 787.739 ns/day 0.030 hours/ns 45.587 steps/s 2023-02-12 04:48:30,167 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.020534 Performance: 787.917 ns/day 0.030 hours/ns 45.597 steps/s 2023-02-12 04:48:32,233 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020444 Performance: 788.090 ns/day 0.030 hours/ns 45.607 steps/s 2023-02-12 04:48:34,282 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020524 Performance: 788.286 ns/day 0.030 hours/ns 45.618 steps/s 2023-02-12 04:48:36,333 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.023023 Performance: 788.479 ns/day 0.030 hours/ns 45.630 steps/s 2023-02-12 04:48:37,183 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 137.29 -14122 15047 -29168 -29168 0.40502 0.40311 -0.10802 1.1028e+05 2023-02-12 04:48:39,212 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.020522 Performance: 787.550 ns/day 0.030 hours/ns 45.576 steps/s 2023-02-12 04:48:41,274 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020494 Performance: 787.727 ns/day 0.030 hours/ns 45.586 steps/s 2023-02-12 04:48:43,343 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.020400 Performance: 787.895 ns/day 0.030 hours/ns 45.596 steps/s 2023-02-12 04:48:45,398 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.020917 Performance: 788.078 ns/day 0.030 hours/ns 45.606 steps/s 2023-02-12 04:48:47,451 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.020384 Performance: 788.265 ns/day 0.030 hours/ns 45.617 steps/s 2023-02-12 04:48:48,248 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 5400 142.4 -13540 15607 -29147 -29147 0.40871 0.41015 -0.11668 1.1244e+05 2023-02-12 04:48:50,298 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.020442 Performance: 787.397 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 04:48:52,348 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020619 Performance: 787.587 ns/day 0.030 hours/ns 45.578 steps/s 2023-02-12 04:48:54,500 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020467 Performance: 787.643 ns/day 0.030 hours/ns 45.581 steps/s 2023-02-12 04:48:56,593 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020378 Performance: 787.776 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 04:48:58,669 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.020285 Performance: 787.931 ns/day 0.030 hours/ns 45.598 steps/s 2023-02-12 04:48:59,771 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 138.93 -14121 15226 -29347 -29347 0.41541 0.42153 -0.1154 1.1441e+05 2023-02-12 04:49:01,990 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.020554 Performance: 786.463 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 04:49:04,953 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.020506 Performance: 785.479 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 04:49:06,997 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020277 Performance: 785.675 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 04:49:09,046 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020325 Performance: 785.868 ns/day 0.031 hours/ns 45.478 steps/s 2023-02-12 04:49:11,139 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.020675 Performance: 786.002 ns/day 0.031 hours/ns 45.486 steps/s 2023-02-12 04:49:11,333 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 5600 139.8 -13969 15323 -29292 -29292 0.42309 0.43134 -0.1229 1.1645e+05 2023-02-12 04:49:14,050 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.020796 Performance: 785.097 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-12 04:49:16,110 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020465 Performance: 785.275 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 04:49:18,153 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020469 Performance: 785.474 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 04:49:20,210 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.020463 Performance: 785.654 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 04:49:22,270 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020283 Performance: 785.829 ns/day 0.031 hours/ns 45.476 steps/s 2023-02-12 04:49:23,176 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 5700 138.78 -13847 15211 -29058 -29058 0.42924 0.43591 -0.12951 1.1862e+05 2023-02-12 04:49:25,310 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.020338 Performance: 784.780 ns/day 0.031 hours/ns 45.415 steps/s 2023-02-12 04:49:27,367 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020361 Performance: 784.959 ns/day 0.031 hours/ns 45.426 steps/s 2023-02-12 04:49:29,410 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.020457 Performance: 785.156 ns/day 0.031 hours/ns 45.437 steps/s 2023-02-12 04:49:31,473 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.020416 Performance: 785.325 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 04:49:33,525 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020328 Performance: 785.509 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 04:49:34,123 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 5800 139.83 -13690 15325 -29015 -29015 0.44067 0.45024 -0.13677 1.2067e+05 2023-02-12 04:49:36,241 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.020419 Performance: 784.875 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-12 04:49:38,296 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.020421 Performance: 785.055 ns/day 0.031 hours/ns 45.431 steps/s 2023-02-12 04:49:40,355 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.020545 Performance: 785.227 ns/day 0.031 hours/ns 45.441 steps/s 2023-02-12 04:49:42,413 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020253 Performance: 785.401 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 04:49:44,464 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020466 Performance: 785.581 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 04:49:45,065 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 5900 139.7 -13992 15311 -29303 -29303 0.44406 0.45492 -0.1418 1.228e+05 2023-02-12 04:49:47,169 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.020463 Performance: 784.972 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-12 04:49:49,224 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020433 Performance: 785.147 ns/day 0.031 hours/ns 45.437 steps/s 2023-02-12 04:49:51,287 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020331 Performance: 785.313 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 04:49:53,334 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020378 Performance: 785.496 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 04:49:55,386 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020413 Performance: 785.672 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 04:49:55,989 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 6000 140.01 -13754 15345 -29100 -29100 0.45147 0.46151 -0.14323 1.2488e+05 2023-02-12 04:49:58,043 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020398 Performance: 785.130 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 04:50:00,108 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.021802 Performance: 785.290 ns/day 0.031 hours/ns 45.445 steps/s 2023-02-12 04:50:02,156 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.020304 Performance: 785.469 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 04:50:04,206 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.020419 Performance: 785.646 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 04:50:06,261 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020519 Performance: 785.815 ns/day 0.031 hours/ns 45.475 steps/s 2023-02-12 04:50:06,793 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 138.66 -13904 15197 -29101 -29101 0.462 0.47046 -0.14955 1.2694e+05 2023-02-12 04:50:08,949 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.020397 Performance: 785.245 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 04:50:11,012 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020378 Performance: 785.404 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 04:50:13,075 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020416 Performance: 785.563 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 04:50:15,121 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020334 Performance: 785.741 ns/day 0.031 hours/ns 45.471 steps/s 2023-02-12 04:50:17,174 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.020484 Performance: 785.909 ns/day 0.031 hours/ns 45.481 steps/s 2023-02-12 04:50:17,849 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 6200 140.29 -13936 15376 -29312 -29312 0.46997 0.48285 -0.15087 1.2895e+05 2023-02-12 04:50:19,905 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.021812 Performance: 785.298 ns/day 0.031 hours/ns 45.445 steps/s 2023-02-12 04:50:21,969 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020511 Performance: 785.454 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 04:50:24,033 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020526 Performance: 785.609 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 04:50:26,081 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.020404 Performance: 785.782 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 04:50:28,132 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020335 Performance: 785.950 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-12 04:50:28,604 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 6300 139.06 -13891 15241 -29131 -29131 0.46787 0.49102 -0.15877 1.3111e+05 2023-02-12 04:50:30,846 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020579 Performance: 785.367 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 04:50:32,902 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020512 Performance: 785.529 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 04:50:34,968 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020291 Performance: 785.680 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 04:50:37,017 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020498 Performance: 785.848 ns/day 0.031 hours/ns 45.477 steps/s 2023-02-12 04:50:39,090 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020456 Performance: 785.989 ns/day 0.031 hours/ns 45.485 steps/s 2023-02-12 04:50:39,696 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 6400 139.4 -13919 15278 -29197 -29197 0.47267 0.4977 -0.15348 1.3313e+05 2023-02-12 04:50:41,880 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.020751 Performance: 785.331 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 04:50:43,965 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020362 Performance: 785.459 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 04:50:46,018 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020445 Performance: 785.621 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 04:50:48,068 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020468 Performance: 785.786 ns/day 0.031 hours/ns 45.474 steps/s 2023-02-12 04:50:50,142 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.020396 Performance: 785.924 ns/day 0.031 hours/ns 45.482 steps/s 2023-02-12 04:50:50,975 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 6500 139.68 -13903 15309 -29212 -29212 0.48035 0.49923 -0.15769 1.3509e+05 2023-02-12 04:50:53,102 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.020469 Performance: 785.090 ns/day 0.031 hours/ns 45.433 steps/s 2023-02-12 04:50:55,160 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020498 Performance: 785.246 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 04:50:57,210 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020344 Performance: 785.410 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 04:50:59,264 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.020460 Performance: 785.568 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 04:51:01,337 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020559 Performance: 785.706 ns/day 0.031 hours/ns 45.469 steps/s 2023-02-12 04:51:01,971 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 6600 138.15 -14064 15141 -29205 -29205 0.48634 0.50908 -0.16249 1.3719e+05 2023-02-12 04:51:04,022 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020561 Performance: 785.181 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 04:51:06,080 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020506 Performance: 785.335 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 04:51:08,131 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020440 Performance: 785.495 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 04:51:10,197 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.020467 Performance: 785.638 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-12 04:51:12,256 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020442 Performance: 785.788 ns/day 0.031 hours/ns 45.474 steps/s 2023-02-12 04:51:12,924 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 6700 139.63 -14101 15304 -29405 -29405 0.49008 0.51892 -0.16391 1.3926e+05 2023-02-12 04:51:14,961 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020615 Performance: 785.250 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 04:51:17,018 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020527 Performance: 785.403 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 04:51:19,072 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.020636 Performance: 785.557 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:51:21,141 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020553 Performance: 785.694 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 04:51:23,202 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020433 Performance: 785.840 ns/day 0.031 hours/ns 45.477 steps/s 2023-02-12 04:51:23,856 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 137.48 -14108 15068 -29176 -29176 0.49869 0.52369 -0.16681 1.4136e+05 2023-02-12 04:51:26,044 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020406 Performance: 785.167 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 04:51:28,100 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020498 Performance: 785.318 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 04:51:30,180 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.020393 Performance: 785.442 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 04:51:32,248 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020663 Performance: 785.580 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 04:51:34,325 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.020579 Performance: 785.707 ns/day 0.031 hours/ns 45.469 steps/s 2023-02-12 04:51:34,998 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 6900 141.39 -13689 15497 -29186 -29186 0.50595 0.53357 -0.17214 1.4332e+05 2023-02-12 04:51:37,112 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020422 Performance: 785.101 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-12 04:51:39,167 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.020497 Performance: 785.250 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 04:51:41,250 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.020469 Performance: 785.371 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 04:51:43,303 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.020491 Performance: 785.521 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 04:51:45,362 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.022014 Performance: 785.666 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 04:51:45,978 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 139.84 -13917 15326 -29243 -29243 0.50921 0.54005 -0.17334 1.4534e+05 2023-02-12 04:51:48,137 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.020563 Performance: 785.080 ns/day 0.031 hours/ns 45.433 steps/s 2023-02-12 04:51:50,208 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.020416 Performance: 785.212 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-12 04:51:52,291 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.020460 Performance: 785.331 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 04:51:54,374 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.020548 Performance: 785.449 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 04:51:56,432 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020472 Performance: 785.592 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 04:51:57,255 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 7100 141.77 -13696 15539 -29234 -29234 0.51462 0.55215 -0.17638 1.4745e+05 2023-02-12 04:51:59,296 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020595 Performance: 784.926 ns/day 0.031 hours/ns 45.424 steps/s 2023-02-12 04:52:01,371 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.024836 Performance: 785.053 ns/day 0.031 hours/ns 45.431 steps/s 2023-02-12 04:52:03,447 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.020657 Performance: 785.177 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 04:52:05,508 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.023950 Performance: 785.316 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 04:52:07,560 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020486 Performance: 785.463 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 04:52:07,939 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 7200 139.19 -14089 15255 -29344 -29344 0.51959 0.5535 -0.17666 1.4952e+05 2023-02-12 04:52:10,237 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.020631 Performance: 784.992 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 04:52:12,297 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020488 Performance: 785.131 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 04:52:14,363 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020430 Performance: 785.263 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 04:52:16,416 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020412 Performance: 785.409 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 04:52:18,476 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020574 Performance: 785.545 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:52:19,110 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 7300 139.26 -13765 15263 -29028 -29028 0.53188 0.56201 -0.17573 1.5162e+05 2023-02-12 04:52:21,158 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.020412 Performance: 785.075 ns/day 0.031 hours/ns 45.433 steps/s 2023-02-12 04:52:23,235 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.020427 Performance: 785.196 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-12 04:52:25,289 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.020439 Performance: 785.337 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 04:52:27,342 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.020558 Performance: 785.480 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 04:52:29,417 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020638 Performance: 785.601 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 04:52:30,065 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 7400 142.44 -13542 15611 -29153 -29153 0.54174 0.57062 -0.1727 1.5346e+05 2023-02-12 04:52:32,108 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020464 Performance: 785.128 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 04:52:34,165 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.020524 Performance: 785.266 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 04:52:36,219 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020512 Performance: 785.406 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 04:52:38,273 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.020427 Performance: 785.545 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:52:40,348 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.020415 Performance: 785.665 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 04:52:41,068 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 7500 142.27 -13649 15593 -29242 -29242 0.55055 0.57782 -0.17472 1.5551e+05 2023-02-12 04:52:43,118 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020584 Performance: 785.123 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 04:52:45,167 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020486 Performance: 785.266 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 04:52:47,214 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020500 Performance: 785.412 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 04:52:49,260 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.020481 Performance: 785.557 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:52:51,322 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.020604 Performance: 785.686 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 04:52:52,044 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 140.63 -13859 15413 -29272 -29272 0.5582 0.58481 -0.17466 1.5763e+05 2023-02-12 04:52:54,077 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.020551 Performance: 785.166 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 04:52:56,126 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020542 Performance: 785.308 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 04:52:58,171 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020492 Performance: 785.452 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 04:53:00,232 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.020426 Performance: 785.582 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 04:53:02,281 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020421 Performance: 785.722 ns/day 0.031 hours/ns 45.470 steps/s 2023-02-12 04:53:02,689 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 140.87 -13706 15439 -29145 -29145 0.5669 0.5904 -0.17639 1.5966e+05 2023-02-12 04:53:04,963 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020391 Performance: 785.275 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 04:53:07,011 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020423 Performance: 785.416 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 04:53:09,060 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.020534 Performance: 785.554 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:53:11,123 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.020376 Performance: 785.680 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 04:53:13,173 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020454 Performance: 785.817 ns/day 0.031 hours/ns 45.476 steps/s 2023-02-12 04:53:13,902 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 7800 140.27 -13870 15373 -29243 -29243 0.57371 0.60224 -0.18169 1.6193e+05 2023-02-12 04:53:15,929 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020420 Performance: 785.308 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 04:53:17,974 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020452 Performance: 785.450 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 04:53:20,033 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.021821 Performance: 785.578 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 04:53:22,089 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020432 Performance: 785.708 ns/day 0.031 hours/ns 45.469 steps/s 2023-02-12 04:53:24,139 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020373 Performance: 785.843 ns/day 0.031 hours/ns 45.477 steps/s 2023-02-12 04:53:24,748 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 7900 140.37 -13854 15385 -29238 -29238 0.57646 0.60875 -0.18416 1.6406e+05 2023-02-12 04:53:26,940 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.020392 Performance: 785.300 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 04:53:28,987 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020539 Performance: 785.438 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 04:53:31,049 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.020507 Performance: 785.562 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 04:53:33,101 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020421 Performance: 785.694 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 04:53:35,149 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020530 Performance: 785.829 ns/day 0.031 hours/ns 45.476 steps/s 2023-02-12 04:53:35,845 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 8000 141.45 -13765 15503 -29267 -29267 0.58699 0.61034 -0.18466 1.6621e+05 2023-02-12 04:53:37,878 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020309 Performance: 785.358 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 04:53:39,928 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.021911 Performance: 785.491 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 04:53:41,988 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020468 Performance: 785.615 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 04:53:44,036 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020421 Performance: 785.749 ns/day 0.031 hours/ns 45.472 steps/s 2023-02-12 04:53:46,085 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020592 Performance: 785.881 ns/day 0.031 hours/ns 45.479 steps/s 2023-02-12 04:53:46,830 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 142.9 -13468 15662 -29130 -29130 0.59392 0.61539 -0.18959 1.6823e+05 2023-02-12 04:53:48,871 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020877 Performance: 785.364 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 04:53:50,932 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.020516 Performance: 785.487 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 04:53:52,984 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.020393 Performance: 785.616 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 04:53:55,032 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020423 Performance: 785.749 ns/day 0.031 hours/ns 45.472 steps/s 2023-02-12 04:53:57,081 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020359 Performance: 785.880 ns/day 0.031 hours/ns 45.479 steps/s 2023-02-12 04:53:57,731 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 8200 141.44 -13641 15502 -29144 -29144 0.60373 0.62312 -0.19277 1.7023e+05 2023-02-12 04:53:59,839 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020412 Performance: 785.394 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 04:54:01,901 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020428 Performance: 785.513 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 04:54:03,945 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020315 Performance: 785.648 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 04:54:05,994 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.020354 Performance: 785.778 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 04:54:08,043 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.020258 Performance: 785.907 ns/day 0.031 hours/ns 45.481 steps/s 2023-02-12 04:54:08,548 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 8300 141.41 -13693 15498 -29191 -29191 0.60918 0.63185 -0.20094 1.7225e+05 2023-02-12 04:54:10,855 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020555 Performance: 785.381 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 04:54:12,904 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.020565 Performance: 785.510 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 04:54:14,955 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.020571 Performance: 785.637 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-12 04:54:17,002 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.020320 Performance: 785.767 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 04:54:19,049 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020538 Performance: 785.897 ns/day 0.031 hours/ns 45.480 steps/s 2023-02-12 04:54:19,641 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 8400 140.88 -13851 15441 -29292 -29292 0.61282 0.64517 -0.20574 1.7434e+05 2023-02-12 04:54:21,822 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020453 Performance: 785.410 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 04:54:23,869 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020407 Performance: 785.539 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 04:54:25,917 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020603 Performance: 785.667 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 04:54:27,978 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020260 Performance: 785.784 ns/day 0.031 hours/ns 45.474 steps/s 2023-02-12 04:54:30,033 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.021764 Performance: 785.905 ns/day 0.031 hours/ns 45.481 steps/s 2023-02-12 04:54:30,734 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 140.67 -13920 15418 -29338 -29338 0.62146 0.65046 -0.21215 1.7631e+05 2023-02-12 04:54:32,766 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.020461 Performance: 785.457 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 04:54:34,810 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020308 Performance: 785.588 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 04:54:36,853 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020509 Performance: 785.718 ns/day 0.031 hours/ns 45.470 steps/s 2023-02-12 04:54:38,899 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020521 Performance: 785.845 ns/day 0.031 hours/ns 45.477 steps/s 2023-02-12 04:54:40,960 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020437 Performance: 785.960 ns/day 0.031 hours/ns 45.484 steps/s 2023-02-12 04:54:42,083 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 8600 140.39 -13927 15386 -29313 -29313 0.63059 0.65369 -0.21693 1.7828e+05 2023-02-12 04:54:44,111 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.020554 Performance: 785.171 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 04:54:46,156 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020351 Performance: 785.299 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 04:54:48,201 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020463 Performance: 785.428 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 04:54:50,264 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020645 Performance: 785.540 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:54:52,316 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.020587 Performance: 785.662 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 04:54:52,877 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 8700 140.5 -13565 15399 -28964 -28964 0.63835 0.66438 -0.21268 1.8039e+05 2023-02-12 04:54:54,987 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020481 Performance: 785.276 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 04:54:57,048 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020449 Performance: 785.390 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 04:54:59,096 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020455 Performance: 785.514 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 04:55:01,158 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.020395 Performance: 785.626 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 04:55:03,207 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.020437 Performance: 785.748 ns/day 0.031 hours/ns 45.472 steps/s 2023-02-12 04:55:03,881 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 8800 141.34 -13621 15491 -29112 -29112 0.64874 0.67147 -0.21836 1.8244e+05 2023-02-12 04:55:05,918 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020481 Performance: 785.333 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 04:55:07,965 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020495 Performance: 785.457 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 04:55:10,022 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.021793 Performance: 785.573 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 04:55:12,078 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.020544 Performance: 785.688 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 04:55:14,125 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.020623 Performance: 785.811 ns/day 0.031 hours/ns 45.475 steps/s 2023-02-12 04:55:14,719 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 140.55 -13773 15404 -29178 -29178 0.65726 0.67886 -0.21973 1.844e+05 2023-02-12 04:55:16,897 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.020410 Performance: 785.352 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 04:55:18,944 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020423 Performance: 785.474 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 04:55:21,004 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020555 Performance: 785.585 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 04:55:23,055 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.020478 Performance: 785.704 ns/day 0.031 hours/ns 45.469 steps/s 2023-02-12 04:55:25,103 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.020448 Performance: 785.824 ns/day 0.031 hours/ns 45.476 steps/s 2023-02-12 04:55:25,645 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 9000 140.56 -13628 15406 -29033 -29033 0.66537 0.68926 -0.21879 1.8644e+05 2023-02-12 04:55:27,836 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020174 Performance: 785.401 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 04:55:29,882 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.021682 Performance: 785.523 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 04:55:31,942 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.020341 Performance: 785.634 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-12 04:55:33,990 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.020346 Performance: 785.753 ns/day 0.031 hours/ns 45.472 steps/s 2023-02-12 04:55:36,038 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.020516 Performance: 785.871 ns/day 0.031 hours/ns 45.479 steps/s 2023-02-12 04:55:36,689 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 9100 140.5 -13860 15399 -29260 -29260 0.67377 0.69772 -0.22016 1.8845e+05 2023-02-12 04:55:38,715 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.020575 Performance: 785.496 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 04:55:40,776 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.020474 Performance: 785.605 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 04:55:42,819 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020529 Performance: 785.727 ns/day 0.031 hours/ns 45.470 steps/s 2023-02-12 04:55:44,869 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020398 Performance: 785.843 ns/day 0.031 hours/ns 45.477 steps/s 2023-02-12 04:55:46,933 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020466 Performance: 785.948 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-12 04:55:47,618 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 141.64 -13881 15524 -29404 -29404 0.68076 0.70113 -0.22901 1.9049e+05 2023-02-12 04:55:49,649 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020532 Performance: 785.547 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:55:51,710 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020358 Performance: 785.655 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 04:55:53,756 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020493 Performance: 785.773 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 04:55:55,804 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020409 Performance: 785.889 ns/day 0.031 hours/ns 45.480 steps/s 2023-02-12 04:55:57,852 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.020526 Performance: 786.005 ns/day 0.031 hours/ns 45.486 steps/s 2023-02-12 04:55:58,540 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 9300 139.57 -13933 15298 -29231 -29231 0.6834 0.70789 -0.22895 1.9261e+05 2023-02-12 04:56:00,589 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020516 Performance: 785.593 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 04:56:02,636 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020486 Performance: 785.709 ns/day 0.031 hours/ns 45.469 steps/s 2023-02-12 04:56:04,730 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.020543 Performance: 785.789 ns/day 0.031 hours/ns 45.474 steps/s 2023-02-12 04:56:06,776 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.020437 Performance: 785.906 ns/day 0.031 hours/ns 45.481 steps/s 2023-02-12 04:56:08,843 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.020506 Performance: 786.006 ns/day 0.031 hours/ns 45.486 steps/s 2023-02-12 04:56:09,765 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 9400 140.93 -13724 15446 -29171 -29171 0.69052 0.71215 -0.2246 1.9465e+05 2023-02-12 04:56:11,856 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.020463 Performance: 785.389 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 04:56:13,965 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020492 Performance: 785.457 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 04:56:16,011 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020541 Performance: 785.573 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 04:56:18,076 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020409 Performance: 785.675 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 04:56:20,138 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020372 Performance: 785.779 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 04:56:20,948 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 139.53 -13997 15293 -29290 -29290 0.69867 0.71471 -0.23087 1.9668e+05 2023-02-12 04:56:23,035 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.020524 Performance: 785.255 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 04:56:25,082 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020492 Performance: 785.370 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 04:56:27,131 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020360 Performance: 785.482 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 04:56:29,194 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.020443 Performance: 785.585 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 04:56:31,256 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020401 Performance: 785.687 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 04:56:32,015 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 139.64 -13926 15305 -29231 -29231 0.70545 0.72716 -0.23173 1.9873e+05 2023-02-12 04:56:34,067 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020489 Performance: 785.233 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 04:56:36,113 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.020462 Performance: 785.347 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 04:56:38,178 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020425 Performance: 785.448 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 04:56:40,239 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.020347 Performance: 785.550 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:56:42,290 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020486 Performance: 785.660 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 04:56:42,705 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 9700 140.78 -13811 15430 -29241 -29241 0.70914 0.73232 -0.23374 2.008e+05 2023-02-12 04:56:45,002 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020335 Performance: 785.283 ns/day 0.031 hours/ns 45.445 steps/s 2023-02-12 04:56:47,051 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.020514 Performance: 785.394 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 04:56:49,115 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.020427 Performance: 785.494 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 04:56:51,178 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020429 Performance: 785.594 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 04:56:53,244 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020400 Performance: 785.692 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 04:56:53,726 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 9800 137.26 -14328 15044 -29372 -29372 0.71713 0.73794 -0.23111 2.0293e+05 2023-02-12 04:56:55,911 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020540 Performance: 785.351 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 04:56:57,974 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.033392 Performance: 785.450 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 04:57:00,033 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.021781 Performance: 785.553 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:57:02,082 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020507 Performance: 785.661 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 04:57:04,145 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.020474 Performance: 785.760 ns/day 0.031 hours/ns 45.472 steps/s 2023-02-12 04:57:04,738 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 9900 140.34 -13754 15382 -29136 -29136 0.73433 0.7429 -0.23177 2.0519e+05 2023-02-12 04:57:06,911 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.020449 Performance: 785.352 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 04:57:08,972 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.020336 Performance: 785.452 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 04:57:11,031 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020504 Performance: 785.554 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:57:13,095 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020346 Performance: 785.650 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 04:57:15,144 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.020432 Performance: 785.758 ns/day 0.031 hours/ns 45.472 steps/s 2023-02-12 04:57:15,620 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 10000 140.32 -13727 15379 -29107 -29107 0.74635 0.75088 -0.23113 2.0726e+05 2023-02-12 04:57:17,848 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.020457 Performance: 785.398 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 04:57:19,915 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.021737 Performance: 785.492 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 04:57:21,972 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020395 Performance: 785.594 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 04:57:24,034 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020516 Performance: 785.692 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 04:57:26,078 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020343 Performance: 785.802 ns/day 0.031 hours/ns 45.475 steps/s 2023-02-12 04:57:26,855 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 10100 138.56 -14124 15187 -29311 -29311 0.75445 0.76492 -0.23018 2.0921e+05 2023-02-12 04:57:28,939 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.020521 Performance: 785.335 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 04:57:31,000 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020399 Performance: 785.433 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 04:57:33,063 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020497 Performance: 785.529 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 04:57:35,109 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.020468 Performance: 785.637 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-12 04:57:37,151 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.020347 Performance: 785.747 ns/day 0.031 hours/ns 45.471 steps/s 2023-02-12 04:57:37,888 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 10200 142.05 -13516 15569 -29085 -29085 0.76309 0.7715 -0.2279 2.1124e+05 2023-02-12 04:57:39,956 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.021835 Performance: 785.324 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 04:57:42,010 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020252 Performance: 785.426 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 04:57:44,074 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.020409 Performance: 785.521 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 04:57:46,120 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020482 Performance: 785.627 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-12 04:57:48,183 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020350 Performance: 785.722 ns/day 0.031 hours/ns 45.470 steps/s 2023-02-12 04:57:48,865 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 141.39 -13822 15497 -29318 -29318 0.76926 0.77505 -0.23335 2.133e+05 2023-02-12 04:57:50,911 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.020387 Performance: 785.356 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 04:57:52,964 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.023006 Performance: 785.458 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 04:57:55,025 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020337 Performance: 785.554 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:57:57,068 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020547 Performance: 785.661 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 04:57:59,130 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.020328 Performance: 785.756 ns/day 0.031 hours/ns 45.472 steps/s 2023-02-12 04:58:00,087 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 10400 139.3 -14007 15267 -29273 -29273 0.77555 0.78441 -0.23851 2.1531e+05 2023-02-12 04:58:02,178 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020421 Performance: 785.174 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 04:58:04,241 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020541 Performance: 785.268 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 04:58:06,305 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020420 Performance: 785.362 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 04:58:08,365 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020390 Performance: 785.457 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 04:58:10,424 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020407 Performance: 785.553 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:58:11,013 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 10500 139.72 -13912 15314 -29226 -29226 0.78403 0.7963 -0.23666 2.1741e+05 2023-02-12 04:58:13,098 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.020485 Performance: 785.231 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 04:58:15,138 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020419 Performance: 785.340 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 04:58:17,181 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.020437 Performance: 785.447 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 04:58:19,239 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.020467 Performance: 785.542 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:58:21,298 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.020368 Performance: 785.637 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-12 04:58:21,993 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 138.89 -14035 15223 -29258 -29258 0.79244 0.80913 -0.23788 2.1959e+05 2023-02-12 04:58:24,048 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.020430 Performance: 785.267 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 04:58:26,093 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020373 Performance: 785.371 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 04:58:28,157 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020359 Performance: 785.463 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 04:58:30,212 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020317 Performance: 785.559 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 04:58:32,257 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.020452 Performance: 785.663 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 04:58:33,022 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 10700 137.59 -14263 15080 -29343 -29343 0.80315 0.81239 -0.24108 2.2172e+05 2023-02-12 04:58:35,062 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020373 Performance: 785.260 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 04:58:37,101 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020486 Performance: 785.366 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 04:58:39,160 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020366 Performance: 785.460 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 04:58:41,220 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.020480 Performance: 785.553 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:58:43,342 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.021964 Performance: 785.605 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 04:58:44,038 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 10800 140.52 -13933 15401 -29334 -29334 0.81475 0.8213 -0.23895 2.2384e+05 2023-02-12 04:58:46,143 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020349 Performance: 785.208 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-12 04:58:48,204 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020335 Performance: 785.299 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 04:58:50,262 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020322 Performance: 785.393 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 04:58:52,346 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.020568 Performance: 785.470 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 04:58:54,421 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.022159 Performance: 785.551 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 04:58:54,942 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 138.27 -14170 15155 -29324 -29324 0.82427 0.83107 -0.24175 2.2594e+05 2023-02-12 04:58:57,111 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020515 Performance: 785.231 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 04:58:59,168 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020368 Performance: 785.325 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 04:59:01,226 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.023057 Performance: 785.417 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 04:59:03,302 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.020425 Performance: 785.498 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 04:59:05,514 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020245 Performance: 785.490 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 04:59:06,107 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 11000 138.02 -14229 15127 -29356 -29356 0.82963 0.83669 -0.24476 2.2803e+05 2023-02-12 04:59:08,262 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.020362 Performance: 785.135 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 04:59:10,317 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.020473 Performance: 785.230 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 04:59:12,361 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020426 Performance: 785.331 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 04:59:14,441 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020587 Performance: 785.408 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 04:59:16,521 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020392 Performance: 785.485 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 04:59:16,939 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 141.56 -13800 15515 -29315 -29315 0.8394 0.8429 -0.24782 2.3007e+05 2023-02-12 04:59:19,228 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020461 Performance: 785.160 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 04:59:21,286 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020361 Performance: 785.251 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 04:59:23,373 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.020425 Performance: 785.324 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 04:59:25,429 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020343 Performance: 785.416 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 04:59:27,475 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020365 Performance: 785.515 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 04:59:28,190 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 11200 138.93 -14023 15227 -29250 -29250 0.84282 0.84732 -0.24851 2.3228e+05 2023-02-12 04:59:30,249 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020316 Performance: 785.149 ns/day 0.031 hours/ns 45.437 steps/s 2023-02-12 04:59:32,296 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020395 Performance: 785.247 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 04:59:34,361 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020397 Performance: 785.332 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 04:59:36,421 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020374 Performance: 785.422 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 04:59:38,483 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020562 Performance: 785.509 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 04:59:39,475 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 141.5 -13708 15508 -29216 -29216 0.8493 0.85323 -0.25125 2.3425e+05 2023-02-12 04:59:41,634 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.020229 Performance: 784.909 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-12 04:59:43,697 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.020311 Performance: 784.996 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 04:59:45,758 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020456 Performance: 785.085 ns/day 0.031 hours/ns 45.433 steps/s 2023-02-12 04:59:47,802 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020324 Performance: 785.183 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 04:59:49,863 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020552 Performance: 785.270 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 04:59:50,593 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 11400 140.48 -13914 15397 -29311 -29311 0.85317 0.86256 -0.25388 2.3619e+05 2023-02-12 04:59:52,691 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.020476 Performance: 784.878 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-12 04:59:54,736 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020349 Performance: 784.976 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-12 04:59:56,799 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020362 Performance: 785.062 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-12 04:59:58,841 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020383 Performance: 785.161 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 05:00:00,896 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.020425 Performance: 785.251 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 05:00:01,553 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 11500 138.79 -13920 15212 -29132 -29132 0.85776 0.86586 -0.25731 2.3847e+05 2023-02-12 05:00:03,643 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.020453 Performance: 784.913 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-12 05:00:05,686 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020409 Performance: 785.011 ns/day 0.031 hours/ns 45.429 steps/s 2023-02-12 05:00:07,746 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020418 Performance: 785.098 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-12 05:00:09,789 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020395 Performance: 785.196 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-12 05:00:11,865 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020438 Performance: 785.272 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 05:00:12,646 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 139.61 -13784 15302 -29085 -29085 0.86318 0.87422 -0.25874 2.4047e+05 2023-02-12 05:00:14,683 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.020387 Performance: 784.893 ns/day 0.031 hours/ns 45.422 steps/s 2023-02-12 05:00:16,725 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020419 Performance: 784.991 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 05:00:18,887 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.022570 Performance: 785.015 ns/day 0.031 hours/ns 45.429 steps/s 2023-02-12 05:00:21,190 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.022826 Performance: 784.953 ns/day 0.031 hours/ns 45.426 steps/s 2023-02-12 05:00:23,562 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.023846 Performance: 784.849 ns/day 0.031 hours/ns 45.419 steps/s 2023-02-12 05:00:24,092 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 139.59 -13883 15300 -29183 -29183 0.8739 0.87957 -0.25979 2.424e+05 2023-02-12 05:00:26,719 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.023535 Performance: 784.268 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 05:00:28,933 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020393 Performance: 784.262 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 05:00:30,990 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020409 Performance: 784.350 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 05:00:33,033 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020323 Performance: 784.447 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 05:00:35,074 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020439 Performance: 784.545 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 05:00:35,610 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 11800 140.82 -13568 15434 -29002 -29002 0.87944 0.88813 -0.26215 2.4447e+05 2023-02-12 05:00:37,874 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020391 Performance: 784.185 ns/day 0.031 hours/ns 45.381 steps/s 2023-02-12 05:00:39,921 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.021742 Performance: 784.279 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 05:00:41,976 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020478 Performance: 784.368 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 05:00:44,022 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020379 Performance: 784.462 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 05:00:46,066 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020651 Performance: 784.557 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 05:00:46,750 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 11900 140.43 -14057 15391 -29448 -29448 0.88161 0.89464 -0.2652 2.466e+05 2023-02-12 05:00:48,775 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020408 Performance: 784.255 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 05:00:50,831 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020313 Performance: 784.342 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 05:00:52,877 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020466 Performance: 784.436 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 05:00:54,920 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020423 Performance: 784.531 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 05:00:56,964 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.020489 Performance: 784.625 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 05:00:57,435 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 139.94 -13792 15338 -29130 -29130 0.88289 0.89906 -0.26731 2.4869e+05 2023-02-12 05:00:59,737 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020497 Performance: 784.287 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 05:01:01,794 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.020379 Performance: 784.373 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 05:01:03,844 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020530 Performance: 784.464 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 05:01:05,888 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.020453 Performance: 784.557 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 05:01:07,931 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020284 Performance: 784.651 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-12 05:01:08,620 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 12100 140.59 -13893 15409 -29302 -29302 0.89357 0.89976 -0.2663 2.5077e+05 2023-02-12 05:01:10,701 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020516 Performance: 784.318 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 05:01:12,745 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020409 Performance: 784.411 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 05:01:14,790 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020523 Performance: 784.504 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 05:01:16,835 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020414 Performance: 784.596 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 05:01:18,881 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.020531 Performance: 784.687 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 05:01:19,736 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 12200 139.91 -13684 15334 -29018 -29018 0.89902 0.90578 -0.27217 2.5284e+05 2023-02-12 05:01:21,868 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.020397 Performance: 784.230 ns/day 0.031 hours/ns 45.384 steps/s 2023-02-12 05:01:23,913 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.020581 Performance: 784.322 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 05:01:25,957 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020532 Performance: 784.415 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 05:01:27,998 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020453 Performance: 784.508 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 05:01:30,050 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.021685 Performance: 784.596 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 05:01:30,965 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 12300 138.02 -14181 15127 -29308 -29308 0.90647 0.91495 -0.27807 2.5491e+05 2023-02-12 05:01:33,020 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.020522 Performance: 784.152 ns/day 0.031 hours/ns 45.379 steps/s 2023-02-12 05:01:35,065 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020573 Performance: 784.243 ns/day 0.031 hours/ns 45.384 steps/s 2023-02-12 05:01:37,111 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020249 Performance: 784.334 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 05:01:39,154 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.020485 Performance: 784.426 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 05:01:41,210 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020478 Performance: 784.511 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 05:01:41,900 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 12400 141.98 -13623 15561 -29183 -29183 0.91558 0.92068 -0.28059 2.5693e+05 2023-02-12 05:01:43,951 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.020355 Performance: 784.202 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 05:01:45,994 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020366 Performance: 784.294 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 05:01:48,037 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020437 Performance: 784.386 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 05:01:50,095 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.021718 Performance: 784.468 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 05:01:52,140 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.021312 Performance: 784.558 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 05:01:52,857 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 12500 139.5 -13965 15290 -29255 -29255 0.92607 0.92699 -0.28209 2.5887e+05 2023-02-12 05:01:54,912 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.020367 Performance: 784.234 ns/day 0.031 hours/ns 45.384 steps/s 2023-02-12 05:01:56,955 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.020318 Performance: 784.325 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 05:01:58,995 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020366 Performance: 784.418 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 05:02:01,052 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020415 Performance: 784.500 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 05:02:03,094 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020437 Performance: 784.591 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 05:02:03,739 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 12600 138.58 -13796 15188 -28984 -28984 0.93271 0.93822 -0.28626 2.6106e+05 2023-02-12 05:02:05,825 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020556 Performance: 784.293 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 05:02:07,886 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.020524 Performance: 784.373 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 05:02:09,933 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.021811 Performance: 784.461 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 05:02:11,987 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.020509 Performance: 784.544 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 05:02:14,031 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020323 Performance: 784.633 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 05:02:14,578 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 12700 137.68 -14270 15090 -29361 -29361 0.94154 0.946 -0.29035 2.6311e+05 2023-02-12 05:02:16,784 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020492 Performance: 784.325 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 05:02:18,828 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.020377 Performance: 784.414 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 05:02:20,886 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020385 Performance: 784.495 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 05:02:22,932 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.020397 Performance: 784.582 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 05:02:24,978 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020635 Performance: 784.669 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 05:02:26,148 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 12800 141.69 -13626 15530 -29156 -29156 0.9479 0.95383 -0.28851 2.6532e+05 2023-02-12 05:02:28,197 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020349 Performance: 784.105 ns/day 0.031 hours/ns 45.376 steps/s 2023-02-12 05:02:30,253 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020385 Performance: 784.186 ns/day 0.031 hours/ns 45.381 steps/s 2023-02-12 05:02:32,300 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020451 Performance: 784.273 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 05:02:34,345 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.020488 Performance: 784.360 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 05:02:36,388 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020461 Performance: 784.449 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 05:02:36,918 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 12900 139.61 -13993 15301 -29294 -29294 0.95624 0.96146 -0.28665 2.6733e+05 2023-02-12 05:02:39,098 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.020598 Performance: 784.170 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 05:02:41,155 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020448 Performance: 784.250 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 05:02:43,202 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020475 Performance: 784.336 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 05:02:45,246 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020460 Performance: 784.423 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 05:02:47,290 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020569 Performance: 784.510 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 05:02:47,812 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 13000 138.9 -14035 15223 -29258 -29258 0.96417 0.96592 -0.28939 2.6953e+05 2023-02-12 05:02:50,101 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.021761 Performance: 784.178 ns/day 0.031 hours/ns 45.381 steps/s 2023-02-12 05:02:52,148 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020457 Performance: 784.263 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 05:02:54,209 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.020435 Performance: 784.341 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 05:02:56,252 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.020390 Performance: 784.428 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 05:02:58,294 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.020537 Performance: 784.515 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 05:02:58,954 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 13100 139.5 -13871 15289 -29160 -29160 0.96432 0.97381 -0.29073 2.7163e+05 2023-02-12 05:03:01,020 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020381 Performance: 784.231 ns/day 0.031 hours/ns 45.384 steps/s 2023-02-12 05:03:03,070 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020466 Performance: 784.314 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 05:03:05,131 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020452 Performance: 784.391 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 05:03:07,173 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020486 Performance: 784.478 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 05:03:09,227 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020316 Performance: 784.559 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 05:03:09,844 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 141 -13927 15454 -29381 -29381 0.97265 0.98322 -0.29343 2.7385e+05 2023-02-12 05:03:11,969 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020673 Performance: 784.268 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 05:03:14,023 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.021193 Performance: 784.348 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 05:03:16,077 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020298 Performance: 784.428 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 05:03:18,139 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.020359 Performance: 784.504 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 05:03:20,213 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020489 Performance: 784.573 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 05:03:20,850 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 140.19 -13961 15365 -29326 -29326 0.98322 0.98979 -0.2954 2.7587e+05 2023-02-12 05:03:22,895 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020361 Performance: 784.317 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 05:03:24,959 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.020705 Performance: 784.390 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 05:03:27,001 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020412 Performance: 784.477 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 05:03:29,048 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.020255 Performance: 784.559 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 05:03:31,115 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020355 Performance: 784.631 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 05:03:31,814 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 13400 140.8 -13893 15432 -29324 -29324 0.98559 0.99444 -0.29864 2.7796e+05 2023-02-12 05:03:33,839 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020211 Performance: 784.354 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 05:03:35,898 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.023672 Performance: 784.431 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 05:03:37,942 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.020350 Performance: 784.515 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 05:03:40,009 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.021674 Performance: 784.587 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 05:03:42,060 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.020442 Performance: 784.667 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 05:03:42,718 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 139.17 -14101 15253 -29354 -29354 0.98967 0.99888 -0.30411 2.7993e+05 2023-02-12 05:03:44,745 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020483 Performance: 784.412 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 05:03:46,786 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020450 Performance: 784.497 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 05:03:48,829 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020431 Performance: 784.581 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 05:03:50,885 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020516 Performance: 784.658 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-12 05:03:52,929 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.020345 Performance: 784.741 ns/day 0.031 hours/ns 45.413 steps/s 2023-02-12 05:03:53,439 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 13600 140.7 -13808 15421 -29229 -29229 1 1.0078 -0.31011 2.8203e+05 2023-02-12 05:03:55,761 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020273 Performance: 784.412 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 05:03:57,801 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.020402 Performance: 784.496 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 05:03:59,843 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.020507 Performance: 784.580 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 05:04:01,902 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.020491 Performance: 784.655 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-12 05:04:03,944 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.020279 Performance: 784.739 ns/day 0.031 hours/ns 45.413 steps/s 2023-02-12 05:04:05,034 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 135.55 -14268 14857 -29124 -29124 1.0066 1.0151 -0.31057 2.841e+05 2023-02-12 05:04:07,121 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020465 Performance: 784.232 ns/day 0.031 hours/ns 45.384 steps/s 2023-02-12 05:04:09,162 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020320 Performance: 784.316 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 05:04:11,215 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.020525 Performance: 784.394 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 05:04:13,259 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.020361 Performance: 784.476 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 05:04:15,299 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020405 Performance: 784.560 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 05:04:16,000 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 13800 141.56 -13919 15515 -29434 -29434 1.0125 1.0204 -0.31395 2.8598e+05 2023-02-12 05:04:18,031 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020398 Performance: 784.287 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 05:04:20,086 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.021612 Performance: 784.364 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 05:04:22,144 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020325 Performance: 784.438 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 05:04:24,186 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.020389 Performance: 784.521 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 05:04:26,226 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020421 Performance: 784.604 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 05:04:26,975 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 140.41 -13723 15390 -29112 -29112 1.0229 1.0258 -0.31301 2.8828e+05 2023-02-12 05:04:28,998 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.020323 Performance: 784.312 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 05:04:31,054 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.020325 Performance: 784.388 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 05:04:33,094 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020338 Performance: 784.471 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 05:04:35,136 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.020360 Performance: 784.553 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 05:04:37,174 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020317 Performance: 784.636 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 05:04:37,843 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 140.16 -13995 15362 -29356 -29356 1.0339 1.0421 -0.31566 2.9031e+05 2023-02-12 05:04:39,868 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020811 Performance: 784.387 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 05:04:41,922 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020246 Performance: 784.462 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 05:04:43,963 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.020362 Performance: 784.544 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 05:04:46,006 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020464 Performance: 784.625 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 05:04:48,047 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020403 Performance: 784.707 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 05:04:48,673 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 14100 139.53 -13905 15292 -29197 -29197 1.0446 1.0513 -0.31149 2.9234e+05 2023-02-12 05:04:50,713 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020277 Performance: 784.473 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 05:04:52,754 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020517 Performance: 784.554 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 05:04:54,795 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.020464 Performance: 784.636 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 05:04:56,833 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020354 Performance: 784.718 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 05:04:58,873 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.020221 Performance: 784.799 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-12 05:04:59,539 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 14200 141.64 -13664 15524 -29188 -29188 1.0543 1.0573 -0.31686 2.9439e+05 2023-02-12 05:05:01,576 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.020402 Performance: 784.548 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 05:05:03,615 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020337 Performance: 784.630 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 05:05:05,657 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020443 Performance: 784.710 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 05:05:07,699 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020480 Performance: 784.790 ns/day 0.031 hours/ns 45.416 steps/s 2023-02-12 05:05:09,744 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020391 Performance: 784.868 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-12 05:05:10,542 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 14300 139.8 -13871 15322 -29193 -29193 1.0574 1.06 -0.31438 2.9634e+05 2023-02-12 05:05:12,584 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020290 Performance: 784.550 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 05:05:14,627 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020585 Performance: 784.630 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 05:05:16,671 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020277 Performance: 784.708 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 05:05:18,711 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020339 Performance: 784.789 ns/day 0.031 hours/ns 45.416 steps/s 2023-02-12 05:05:20,768 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.020439 Performance: 784.860 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-12 05:05:21,449 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 14400 141.57 -13958 15516 -29474 -29474 1.0657 1.0638 -0.31298 2.985e+05 2023-02-12 05:05:23,476 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.020299 Performance: 784.610 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 05:05:25,515 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.020360 Performance: 784.691 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 05:05:27,573 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020501 Performance: 784.762 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-12 05:05:29,614 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020393 Performance: 784.841 ns/day 0.031 hours/ns 45.419 steps/s 2023-02-12 05:05:31,670 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020395 Performance: 784.913 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-12 05:05:32,365 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 14500 140.56 -13738 15406 -29143 -29143 1.0762 1.0707 -0.32032 3.0058e+05 2023-02-12 05:05:34,430 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.020288 Performance: 784.639 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 05:05:36,469 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020333 Performance: 784.719 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 05:05:38,525 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020280 Performance: 784.790 ns/day 0.031 hours/ns 45.416 steps/s 2023-02-12 05:05:40,580 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020354 Performance: 784.862 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-12 05:05:42,626 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020448 Performance: 784.938 ns/day 0.031 hours/ns 45.425 steps/s 2023-02-12 05:05:43,407 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 14600 139.07 -13720 15242 -28962 -28962 1.0816 1.0771 -0.3256 3.0275e+05 2023-02-12 05:05:45,443 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.020385 Performance: 784.638 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 05:05:47,484 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020388 Performance: 784.716 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 05:05:49,541 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020330 Performance: 784.787 ns/day 0.031 hours/ns 45.416 steps/s 2023-02-12 05:05:51,599 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.020299 Performance: 784.857 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-12 05:05:53,641 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020331 Performance: 784.934 ns/day 0.031 hours/ns 45.424 steps/s 2023-02-12 05:05:54,254 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 14700 140.55 -13802 15404 -29206 -29206 1.0898 1.0839 -0.32078 3.0478e+05 2023-02-12 05:05:56,369 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020361 Performance: 784.679 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 05:05:58,410 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.020393 Performance: 784.757 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-12 05:06:00,465 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.020250 Performance: 784.828 ns/day 0.031 hours/ns 45.418 steps/s 2023-02-12 05:06:02,509 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.020553 Performance: 784.904 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-12 05:06:04,549 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.020405 Performance: 784.982 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-12 05:06:05,255 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 14800 141.53 -13691 15512 -29203 -29203 1.0978 1.0925 -0.3211 3.0696e+05 2023-02-12 05:06:07,298 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020231 Performance: 784.719 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 05:06:09,342 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020328 Performance: 784.794 ns/day 0.031 hours/ns 45.416 steps/s 2023-02-12 05:06:11,400 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.020290 Performance: 784.863 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-12 05:06:13,440 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.020410 Performance: 784.941 ns/day 0.031 hours/ns 45.425 steps/s 2023-02-12 05:06:15,495 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020430 Performance: 785.011 ns/day 0.031 hours/ns 45.429 steps/s 2023-02-12 05:06:16,212 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 141.58 -13684 15517 -29201 -29201 1.1047 1.0981 -0.32512 3.0917e+05 2023-02-12 05:06:18,235 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020261 Performance: 784.754 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-12 05:06:20,289 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020454 Performance: 784.824 ns/day 0.031 hours/ns 45.418 steps/s 2023-02-12 05:06:22,331 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.020374 Performance: 784.900 ns/day 0.031 hours/ns 45.422 steps/s 2023-02-12 05:06:24,372 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.020454 Performance: 784.976 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-12 05:06:26,416 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020443 Performance: 785.052 ns/day 0.031 hours/ns 45.431 steps/s 2023-02-12 05:06:27,078 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 15000 138.86 -13951 15219 -29170 -29170 1.111 1.1087 -0.3259 3.1127e+05 2023-02-12 05:06:29,213 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020497 Performance: 784.769 ns/day 0.031 hours/ns 45.415 steps/s 2023-02-12 05:06:31,266 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020236 Performance: 784.839 ns/day 0.031 hours/ns 45.419 steps/s 2023-02-12 05:06:33,309 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.020278 Performance: 784.914 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-12 05:06:35,349 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.020317 Performance: 784.991 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 05:06:37,387 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.020399 Performance: 785.068 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-12 05:06:38,096 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 15100 141.8 -13434 15542 -28976 -28976 1.1197 1.1139 -0.32302 3.1338e+05 2023-02-12 05:06:40,145 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.020390 Performance: 784.805 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-12 05:06:42,183 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.020328 Performance: 784.882 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-12 05:06:44,223 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020288 Performance: 784.958 ns/day 0.031 hours/ns 45.426 steps/s 2023-02-12 05:06:46,265 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020511 Performance: 785.033 ns/day 0.031 hours/ns 45.430 steps/s 2023-02-12 05:06:48,323 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.020501 Performance: 785.100 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-12 05:06:49,018 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 15200 142.24 -13845 15590 -29434 -29434 1.1315 1.1179 -0.32795 3.1553e+05 2023-02-12 05:06:51,079 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020305 Performance: 784.840 ns/day 0.031 hours/ns 45.419 steps/s 2023-02-12 05:06:53,120 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.020499 Performance: 784.915 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-12 05:06:55,159 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020437 Performance: 784.991 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 05:06:57,202 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.020518 Performance: 785.065 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-12 05:06:59,242 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.020287 Performance: 785.141 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 05:06:59,689 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 15300 140.27 -13775 15374 -29149 -29149 1.1434 1.1316 -0.32579 3.1772e+05 2023-02-12 05:07:01,968 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020396 Performance: 784.896 ns/day 0.031 hours/ns 45.422 steps/s 2023-02-12 05:07:04,006 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.021099 Performance: 784.972 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-12 05:07:06,045 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020439 Performance: 785.048 ns/day 0.031 hours/ns 45.431 steps/s 2023-02-12 05:07:08,083 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020368 Performance: 785.123 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 05:07:10,133 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.020201 Performance: 785.193 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 05:07:10,626 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 15400 139.73 -13706 15315 -29021 -29021 1.1507 1.1384 -0.32817 3.1982e+05 2023-02-12 05:07:12,899 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020495 Performance: 784.932 ns/day 0.031 hours/ns 45.424 steps/s 2023-02-12 05:07:14,936 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020247 Performance: 785.008 ns/day 0.031 hours/ns 45.429 steps/s 2023-02-12 05:07:16,975 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.020462 Performance: 785.082 ns/day 0.031 hours/ns 45.433 steps/s 2023-02-12 05:07:19,014 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.020347 Performance: 785.157 ns/day 0.031 hours/ns 45.437 steps/s 2023-02-12 05:07:21,066 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.020409 Performance: 785.226 ns/day 0.031 hours/ns 45.441 steps/s 2023-02-12 05:07:21,679 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 15500 140.5 -13987 15399 -29385 -29385 1.1527 1.1466 -0.33244 3.2182e+05 2023-02-12 05:07:23,832 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.020343 Performance: 784.966 ns/day 0.031 hours/ns 45.426 steps/s 2023-02-12 05:07:25,872 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020524 Performance: 785.040 ns/day 0.031 hours/ns 45.431 steps/s 2023-02-12 05:07:27,928 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020467 Performance: 785.106 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-12 05:07:29,975 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.021755 Performance: 785.177 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 05:07:32,021 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020390 Performance: 785.248 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 05:07:32,506 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 139.52 -13873 15292 -29164 -29164 1.1561 1.1519 -0.33488 3.2387e+05 2023-02-12 05:07:34,776 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020422 Performance: 784.994 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 05:07:36,813 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.020268 Performance: 785.069 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-12 05:07:38,873 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020363 Performance: 785.133 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 05:07:40,926 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020370 Performance: 785.201 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-12 05:07:42,965 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020321 Performance: 785.274 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 05:07:43,557 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 137.68 -13984 15090 -29074 -29074 1.1575 1.1561 -0.33886 3.2584e+05 2023-02-12 05:07:45,726 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020368 Performance: 785.020 ns/day 0.031 hours/ns 45.429 steps/s 2023-02-12 05:07:47,765 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020382 Performance: 785.094 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-12 05:07:49,822 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.020351 Performance: 785.159 ns/day 0.031 hours/ns 45.437 steps/s 2023-02-12 05:07:51,892 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.020291 Performance: 785.218 ns/day 0.031 hours/ns 45.441 steps/s 2023-02-12 05:07:53,929 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020336 Performance: 785.292 ns/day 0.031 hours/ns 45.445 steps/s 2023-02-12 05:07:54,612 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 15800 138.19 -14033 15146 -29180 -29180 1.1656 1.163 -0.34051 3.2777e+05 2023-02-12 05:07:56,663 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.020267 Performance: 785.051 ns/day 0.031 hours/ns 45.431 steps/s 2023-02-12 05:07:58,700 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020432 Performance: 785.125 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 05:08:00,772 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.020334 Performance: 785.183 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 05:08:02,811 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020259 Performance: 785.256 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 05:08:04,854 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020279 Performance: 785.327 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 05:08:05,392 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 15900 138.07 -14038 15132 -29170 -29170 1.1718 1.1722 -0.33699 3.2985e+05 2023-02-12 05:08:07,544 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.020432 Performance: 785.107 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-12 05:08:09,584 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.020443 Performance: 785.179 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 05:08:11,638 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020322 Performance: 785.245 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 05:08:13,680 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020347 Performance: 785.315 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 05:08:15,724 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020479 Performance: 785.385 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 05:08:16,385 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 16000 140.23 -13928 15370 -29297 -29297 1.182 1.1815 -0.339 3.3185e+05 2023-02-12 05:08:18,506 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020469 Performance: 785.126 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 05:08:20,559 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.020380 Performance: 785.192 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 05:08:22,600 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020254 Performance: 785.263 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 05:08:24,640 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.020523 Performance: 785.334 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 05:08:26,680 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020488 Performance: 785.405 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 05:08:27,268 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 16100 140.11 -13919 15356 -29275 -29275 1.1947 1.1938 -0.3407 3.3397e+05 2023-02-12 05:08:29,360 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020423 Performance: 785.193 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 05:08:31,410 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.020400 Performance: 785.259 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 05:08:33,472 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.020335 Performance: 785.321 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 05:08:35,511 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020282 Performance: 785.392 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 05:08:37,566 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020390 Performance: 785.456 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 05:08:37,996 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 16200 139.61 -13922 15301 -29223 -29223 1.2024 1.1993 -0.3434 3.3599e+05 2023-02-12 05:08:40,284 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020534 Performance: 785.228 ns/day 0.031 hours/ns 45.441 steps/s 2023-02-12 05:08:42,330 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.020372 Performance: 785.296 ns/day 0.031 hours/ns 45.445 steps/s 2023-02-12 05:08:44,374 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020575 Performance: 785.364 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 05:08:46,498 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020550 Performance: 785.398 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 05:08:48,546 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020336 Performance: 785.465 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 05:08:48,954 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 16300 139.29 -14067 15267 -29334 -29334 1.2146 1.2015 -0.34429 3.3812e+05 2023-02-12 05:08:51,237 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020419 Performance: 785.250 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 05:08:53,281 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020429 Performance: 785.318 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 05:08:55,369 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020312 Performance: 785.367 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 05:08:57,410 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020314 Performance: 785.436 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 05:08:59,477 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.020360 Performance: 785.494 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 05:09:00,019 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 141.5 -13544 15509 -29052 -29052 1.2194 1.2096 -0.34716 3.4029e+05 2023-02-12 05:09:02,263 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.020312 Performance: 785.240 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 05:09:04,478 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.020352 Performance: 785.233 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 05:09:06,520 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020304 Performance: 785.302 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 05:09:08,563 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.022314 Performance: 785.371 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 05:09:10,650 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.020237 Performance: 785.419 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 05:09:11,177 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 138.27 -14055 15155 -29209 -29209 1.2249 1.2206 -0.34631 3.4237e+05 2023-02-12 05:09:13,210 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020436 Performance: 785.264 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 05:09:15,255 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020362 Performance: 785.331 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 05:09:17,298 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020475 Performance: 785.399 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 05:09:19,340 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020344 Performance: 785.467 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 05:09:21,398 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020446 Performance: 785.528 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 05:09:22,015 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 138.87 -14056 15220 -29276 -29276 1.2212 1.2264 -0.34349 3.444e+05 2023-02-12 05:09:24,122 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020571 Performance: 785.303 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 05:09:26,165 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.020269 Performance: 785.370 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 05:09:28,209 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020497 Performance: 785.437 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 05:09:30,267 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.020422 Performance: 785.498 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 05:09:32,309 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020434 Performance: 785.566 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 05:09:32,990 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 137.78 -14074 15100 -29175 -29175 1.2279 1.2371 -0.35138 3.4654e+05 2023-02-12 05:09:35,061 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.020459 Performance: 785.330 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 05:09:37,103 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.020339 Performance: 785.397 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 05:09:39,163 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020432 Performance: 785.457 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 05:09:41,218 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.020513 Performance: 785.519 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 05:09:43,261 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020381 Performance: 785.585 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 05:09:43,957 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 16800 140.14 -13774 15359 -29133 -29133 1.2351 1.2465 -0.35151 3.486e+05 2023-02-12 05:09:45,986 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020616 Performance: 785.362 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 05:09:48,026 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.020332 Performance: 785.430 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 05:09:50,079 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.021685 Performance: 785.493 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 05:09:52,124 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020427 Performance: 785.558 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 05:09:54,166 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020484 Performance: 785.625 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 05:09:54,764 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 16900 138.4 -13900 15169 -29069 -29069 1.2378 1.2568 -0.354 3.5067e+05 2023-02-12 05:09:56,959 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020386 Performance: 785.374 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 05:09:58,998 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.020288 Performance: 785.442 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 05:10:01,052 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.020380 Performance: 785.504 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 05:10:03,098 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020466 Performance: 785.568 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 05:10:05,137 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.020242 Performance: 785.636 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-12 05:10:05,844 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 139.11 -13915 15247 -29161 -29161 1.2465 1.2624 -0.35613 3.5272e+05 2023-02-12 05:10:07,874 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020387 Performance: 785.410 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 05:10:09,919 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.021809 Performance: 785.476 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 05:10:11,975 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020313 Performance: 785.536 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 05:10:14,019 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020448 Performance: 785.601 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 05:10:16,061 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020414 Performance: 785.666 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 05:10:16,869 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 17100 138.24 -14005 15152 -29156 -29156 1.2522 1.2683 -0.3533 3.5476e+05 2023-02-12 05:10:18,892 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020286 Performance: 785.403 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 05:10:20,967 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020220 Performance: 785.455 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 05:10:23,013 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.020380 Performance: 785.519 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 05:10:25,054 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020339 Performance: 785.586 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 05:10:27,095 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020405 Performance: 785.651 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 05:10:27,676 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 139.94 -13985 15338 -29323 -29323 1.2604 1.2687 -0.34741 3.567e+05 2023-02-12 05:10:29,823 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.020320 Performance: 785.432 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 05:10:31,881 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020393 Performance: 785.491 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 05:10:33,924 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020518 Performance: 785.556 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 05:10:35,967 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020385 Performance: 785.620 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 05:10:38,008 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020358 Performance: 785.686 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 05:10:38,589 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 17300 140.45 -13918 15394 -29312 -29312 1.2678 1.2815 -0.35433 3.5871e+05 2023-02-12 05:10:40,709 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020430 Performance: 785.479 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 05:10:42,751 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.020326 Performance: 785.544 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 05:10:44,791 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020333 Performance: 785.610 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 05:10:46,851 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.020463 Performance: 785.667 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 05:10:48,892 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020224 Performance: 785.732 ns/day 0.031 hours/ns 45.471 steps/s 2023-02-12 05:10:49,508 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 17400 138.81 -13929 15213 -29142 -29142 1.2748 1.2882 -0.35726 3.6081e+05 2023-02-12 05:10:51,617 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020402 Performance: 785.517 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 05:10:53,659 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020398 Performance: 785.581 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 05:10:55,701 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020307 Performance: 785.646 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 05:10:57,829 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.023244 Performance: 785.675 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 05:11:00,058 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.021639 Performance: 785.663 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 05:11:00,724 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 139.5 -13732 15290 -29022 -29022 1.2759 1.2962 -0.36692 3.6287e+05 2023-02-12 05:11:02,773 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020401 Performance: 785.453 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 05:11:04,835 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020386 Performance: 785.509 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 05:11:06,878 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020388 Performance: 785.573 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 05:11:08,929 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020342 Performance: 785.633 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-12 05:11:11,325 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020420 Performance: 785.554 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 05:11:11,757 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 17600 138.84 -13879 15217 -29096 -29096 1.2843 1.3082 -0.36604 3.6497e+05 2023-02-12 05:11:13,884 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020350 Performance: 785.408 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 05:11:15,927 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020457 Performance: 785.472 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 05:11:17,966 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020385 Performance: 785.536 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 05:11:20,016 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.021658 Performance: 785.597 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 05:11:22,057 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.020426 Performance: 785.661 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 05:11:22,653 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 17700 138.91 -13966 15225 -29190 -29190 1.2949 1.3155 -0.36907 3.6717e+05 2023-02-12 05:11:24,766 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020415 Performance: 785.456 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 05:11:26,804 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.020402 Performance: 785.521 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 05:11:29,019 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.020294 Performance: 785.515 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 05:11:31,072 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.020279 Performance: 785.574 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 05:11:33,115 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.020378 Performance: 785.637 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-12 05:11:33,898 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 17800 140.71 -13764 15422 -29186 -29186 1.2993 1.3218 -0.37511 3.6932e+05 2023-02-12 05:11:35,984 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020601 Performance: 785.368 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 05:11:38,025 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.020298 Performance: 785.432 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 05:11:40,080 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.021623 Performance: 785.490 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 05:11:42,122 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020395 Performance: 785.553 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 05:11:44,163 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.020409 Performance: 785.617 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 05:11:44,774 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 17900 141.19 -13780 15475 -29254 -29254 1.3069 1.3278 -0.37626 3.7141e+05 2023-02-12 05:11:47,046 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020424 Performance: 785.344 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 05:11:49,087 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020427 Performance: 785.407 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 05:11:51,140 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020300 Performance: 785.466 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 05:11:53,185 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020358 Performance: 785.527 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 05:11:55,226 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020478 Performance: 785.590 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 05:11:55,981 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 18000 141.73 -13690 15534 -29224 -29224 1.3152 1.3393 -0.37964 3.7365e+05 2023-02-12 05:11:58,052 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020395 Performance: 785.342 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 05:12:00,109 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.020666 Performance: 785.399 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 05:12:02,152 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020390 Performance: 785.461 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 05:12:04,194 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020336 Performance: 785.524 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 05:12:06,238 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.020465 Performance: 785.585 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 05:12:06,783 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 18100 141.45 -13561 15503 -29064 -29064 1.3224 1.3451 -0.384 3.758e+05 2023-02-12 05:12:09,041 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.020558 Performance: 785.347 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 05:12:11,098 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.020456 Performance: 785.404 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 05:12:13,144 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020358 Performance: 785.464 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 05:12:15,188 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020424 Performance: 785.526 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 05:12:17,229 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.020435 Performance: 785.588 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 05:12:17,837 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 18200 139.63 -13804 15304 -29107 -29107 1.329 1.3507 -0.3876 3.7784e+05 2023-02-12 05:12:20,137 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020438 Performance: 785.310 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 05:12:22,183 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020357 Performance: 785.371 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 05:12:24,248 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020352 Performance: 785.424 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 05:12:26,290 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020395 Performance: 785.485 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 05:12:28,331 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020492 Performance: 785.547 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 05:12:29,288 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 18300 140.03 -13940 15347 -29288 -29288 1.3364 1.3579 -0.39229 3.7989e+05 2023-02-12 05:12:31,555 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.020264 Performance: 785.148 ns/day 0.031 hours/ns 45.437 steps/s 2023-02-12 05:12:33,616 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.020348 Performance: 785.203 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-12 05:12:35,658 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020337 Performance: 785.264 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 05:12:37,698 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020354 Performance: 785.327 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 05:12:39,757 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.020378 Performance: 785.381 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 05:12:40,626 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 18400 140.93 -13911 15446 -29357 -29357 1.3426 1.3611 -0.3936 3.8197e+05 2023-02-12 05:12:42,654 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020437 Performance: 785.112 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 05:12:44,695 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020292 Performance: 785.174 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 05:12:46,755 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020564 Performance: 785.228 ns/day 0.031 hours/ns 45.441 steps/s 2023-02-12 05:12:48,795 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020390 Performance: 785.290 ns/day 0.031 hours/ns 45.445 steps/s 2023-02-12 05:12:50,850 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.020492 Performance: 785.346 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 05:12:51,470 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 18500 136.68 -14290 14980 -29270 -29270 1.3521 1.3698 -0.39949 3.8399e+05 2023-02-12 05:12:53,636 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.020181 Performance: 785.120 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 05:12:55,674 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.020442 Performance: 785.183 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 05:12:57,714 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.020542 Performance: 785.245 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 05:12:59,755 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020300 Performance: 785.306 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 05:13:01,812 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020415 Performance: 785.361 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 05:13:02,404 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 18600 141.17 -13867 15472 -29339 -29339 1.3566 1.3743 -0.39998 3.8607e+05 2023-02-12 05:13:04,568 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020476 Performance: 785.148 ns/day 0.031 hours/ns 45.437 steps/s 2023-02-12 05:13:06,610 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.020290 Performance: 785.209 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-12 05:13:08,654 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020464 Performance: 785.269 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 05:13:10,711 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020484 Performance: 785.324 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 05:13:12,759 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020297 Performance: 785.382 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 05:13:13,588 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 18700 141.03 -13614 15458 -29072 -29072 1.364 1.382 -0.39829 3.8814e+05 2023-02-12 05:13:15,636 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.020310 Performance: 785.124 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 05:13:17,678 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.020344 Performance: 785.184 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 05:13:19,720 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020449 Performance: 785.245 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 05:13:21,777 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.021975 Performance: 785.299 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 05:13:23,821 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.020350 Performance: 785.359 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 05:13:24,285 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 18800 141.15 -13758 15471 -29228 -29228 1.3699 1.3893 -0.39994 3.9019e+05 2023-02-12 05:13:26,557 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020380 Performance: 785.156 ns/day 0.031 hours/ns 45.437 steps/s 2023-02-12 05:13:28,595 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020378 Performance: 785.217 ns/day 0.031 hours/ns 45.441 steps/s 2023-02-12 05:13:30,666 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020436 Performance: 785.266 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 05:13:32,708 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.020508 Performance: 785.326 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 05:13:34,746 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020305 Performance: 785.388 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 05:13:35,291 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 18900 140.04 -13836 15349 -29184 -29184 1.3852 1.3971 -0.40448 3.922e+05 2023-02-12 05:13:37,478 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.020266 Performance: 785.187 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 05:13:39,514 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020342 Performance: 785.249 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 05:13:41,565 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.020275 Performance: 785.305 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 05:13:43,601 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.020476 Performance: 785.367 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 05:13:45,636 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020303 Performance: 785.429 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 05:13:46,321 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 19000 139.44 -13993 15283 -29276 -29276 1.3903 1.4018 -0.40917 3.9415e+05 2023-02-12 05:13:48,345 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.020507 Performance: 785.238 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 05:13:50,401 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020409 Performance: 785.292 ns/day 0.031 hours/ns 45.445 steps/s 2023-02-12 05:13:52,445 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.020397 Performance: 785.351 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 05:13:54,484 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020523 Performance: 785.411 ns/day 0.031 hours/ns 45.452 steps/s 2023-02-12 05:13:56,526 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020628 Performance: 785.470 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 05:13:57,206 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 19100 139.35 -14054 15273 -29327 -29327 1.3969 1.4091 -0.40863 3.9621e+05 2023-02-12 05:13:59,251 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020491 Performance: 785.274 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 05:14:01,308 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020455 Performance: 785.328 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 05:14:03,349 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020439 Performance: 785.387 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 05:14:05,388 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020336 Performance: 785.448 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 05:14:07,425 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020365 Performance: 785.508 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 05:14:08,158 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 19200 139.82 -13971 15325 -29296 -29296 1.4027 1.4092 -0.40881 3.9835e+05 2023-02-12 05:14:10,266 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.020333 Performance: 785.270 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 05:14:12,305 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020228 Performance: 785.330 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 05:14:14,345 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.020462 Performance: 785.389 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 05:14:16,388 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020368 Performance: 785.448 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 05:14:18,428 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020339 Performance: 785.507 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 05:14:19,120 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 19300 140.1 -13984 15355 -29339 -29339 1.4115 1.4227 -0.41601 4.0053e+05 2023-02-12 05:14:21,155 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020326 Performance: 785.312 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 05:14:23,196 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020319 Performance: 785.371 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 05:14:25,236 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.020413 Performance: 785.430 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 05:14:27,275 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020299 Performance: 785.489 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 05:14:29,313 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020217 Performance: 785.549 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 05:14:30,973 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 19400 137.65 -13969 15087 -29056 -29056 1.4178 1.4375 -0.41911 4.0265e+05 2023-02-12 05:14:33,004 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.020371 Performance: 785.000 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 05:14:35,046 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020351 Performance: 785.059 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-12 05:14:37,088 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020393 Performance: 785.117 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 05:14:39,129 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.020276 Performance: 785.176 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 05:14:41,184 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020324 Performance: 785.229 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 05:14:41,843 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 19500 138.72 -14027 15204 -29231 -29231 1.4248 1.4392 -0.4245 4.0473e+05 2023-02-12 05:14:43,903 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020353 Performance: 785.040 ns/day 0.031 hours/ns 45.431 steps/s 2023-02-12 05:14:45,947 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020520 Performance: 785.097 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-12 05:14:47,989 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020384 Performance: 785.155 ns/day 0.031 hours/ns 45.437 steps/s 2023-02-12 05:14:50,042 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.021732 Performance: 785.209 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-12 05:14:52,087 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020517 Performance: 785.266 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 05:14:52,753 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 19600 140.05 -13926 15350 -29275 -29275 1.4297 1.4427 -0.4254 4.067e+05 2023-02-12 05:14:54,800 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.020534 Performance: 785.079 ns/day 0.031 hours/ns 45.433 steps/s 2023-02-12 05:14:56,840 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020259 Performance: 785.138 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 05:14:58,880 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020456 Performance: 785.196 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-12 05:15:00,939 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.020438 Performance: 785.248 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 05:15:02,986 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.020524 Performance: 785.303 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 05:15:03,665 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 139.79 -14001 15321 -29322 -29322 1.4328 1.45 -0.4273 4.0878e+05 2023-02-12 05:15:05,716 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.020352 Performance: 785.112 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 05:15:07,759 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.020422 Performance: 785.169 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 05:15:09,800 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.020373 Performance: 785.226 ns/day 0.031 hours/ns 45.441 steps/s 2023-02-12 05:15:12,118 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.023860 Performance: 785.184 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 05:15:14,237 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.020365 Performance: 785.214 ns/day 0.031 hours/ns 45.441 steps/s 2023-02-12 05:15:14,847 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 19800 139.16 -13888 15252 -29140 -29140 1.4414 1.4571 -0.42661 4.1083e+05 2023-02-12 05:15:17,322 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.023630 Performance: 784.895 ns/day 0.031 hours/ns 45.422 steps/s 2023-02-12 05:15:19,596 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.021286 Performance: 784.869 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-12 05:15:21,667 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.020460 Performance: 784.916 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-12 05:15:23,710 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.020465 Performance: 784.973 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-12 05:15:25,767 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.020396 Performance: 785.025 ns/day 0.031 hours/ns 45.430 steps/s 2023-02-12 05:15:26,571 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 19900 140.07 -13839 15352 -29191 -29191 1.4495 1.4556 -0.43096 4.1296e+05 2023-02-12 05:15:28,604 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.020439 Performance: 784.797 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-12 05:15:30,659 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.020420 Performance: 784.850 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-12 05:15:32,701 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.020391 Performance: 784.907 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-12 05:15:34,741 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.020557 Performance: 784.964 ns/day 0.031 hours/ns 45.426 steps/s 2023-02-12 05:15:36,784 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.020411 Performance: 785.021 ns/day 0.031 hours/ns 45.429 steps/s 2023-02-12 05:15:37,449 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 20000 140.02 -13714 15347 -29061 -29061 1.4573 1.4606 -0.4352 4.1495e+05 2023-02-12 05:15:37,450 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:36:43.641093 Setup time: 00:00:01.737700 MD loop time: 00:36:41.903393