2024-05-07 18:15:16,737 INFO [configure_runtime.py:176] {rank 0/64} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ Version 2.1.0 PLEASE READ AND CITE THE REFERENCES BELOW: [1] Ledum, M.; Sen, S.; Li, X.; Carrer, M.; Feng Y.; Cascella, M.; Bore, S. L. HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter. J. Chem. Theory Comput. 2023. [2] Ledum, M.; Carrer, M.; Sen, S.; Li, X.; Cascella, M.; Bore, S. L. HyMD: Massively parallel hybrid particle-field molecular dynamics in Python. J. Open Source Softw. 8(84), 4149, 2023. [3] Sen, S.; Ledum, M.; Bore, S. L.; Cascella, M. Soft Matter under Pressure: Pushing Particle–Field Molecular Dynamics to the Isobaric Ensemble. J Chem Inf Model 2023, 63(7), 1549-9596. [4] Bore, S. L.; Cascella, M. Hamiltonian and alias-free hybrid particle–field molecular dynamics. J. Chem. Phys. 2020, 153, 094106. [5] Pippig, M. PFFT: An extension of FFTW to massively parallel architectures. SIAM J. Sci. Comput. 2013, 35, C213–C236. 2024-05-07 18:15:16,742 INFO [configure_runtime.py:200] {rank 0/64} Attempting to parse config file out_tempseries_test/a=11.60/T=120/config.tomli as .toml 2024-05-07 18:15:16,744 INFO [configure_runtime.py:222] {rank 0/64} Successfully parsed out_tempseries_test/a=11.60/T=120/config.tomli as .toml file 2024-05-07 18:15:16,744 INFO [configure_runtime.py:226] {rank 0/64} Config: /cluster/work/jobs/887087/out_tempseries_test/a=11.60/T=120/config.tomli -------------------------------------------------- n_steps: 500000 time_step: 0.2 mesh_size: [376, 376, 376] sigma: 0 kappa: 1000000 dtype: None box_size: [15.08, 15.08, 15.08] n_print: 100 tau: 0.01 start_temperature: 120 target_temperature: 120 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/jobs/887087/out_tempseries_test/a=11.60/T=120/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: [] self_energy: None type_charges: [] rho0: None a: None pressure: False barostat: None barostat_type: None tau_p: None n_b: None m: [] filter: lj filter_param: [1.1508, 0.1028, -0.6886, 0.2152] command_line_full: /cluster/projects/nn4654k/cascella_group/new_mgcm/HyMD-dev/hymd/__main__.py out_tempseries_test/a=11.60/T=120/config.tomli out_tempseries_test/a=11.60/T=120/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=11.60/T=120 --disable-bonds target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: H H: 1.0 2024-05-07 18:15:19,000 WARNING [input_parser.py:1152] {rank 0/64} config.n_b not specified.Defaulting to 1 2024-05-07 18:15:19,085 INFO [thermostat.py:36] {rank 0/64} Initialized 8788 velocities, target kinetic energy: 13152.148728264, actual kinetic energy generated: 13152.148863681794 2024-05-07 18:15:20,535 INFO [main.py:252]
{rank 0/64} pfft-python processor mesh: (8, 8) 2024-05-07 18:15:49,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 120 -21278 13152 -34430 -34430 -0.00026668 -0.00076195 -0.001162 0 2024-05-07 18:15:49,366 INFO [main.py:766]
{rank 0/64} MD step = 1 2024-05-07 18:16:29,878 INFO [main.py:798]
{rank 0/64} MD step = 100 step time: 00:00:00.443041 Performance: 43.081 ns/day 0.557 hours/ns 2.493 steps/s 2024-05-07 18:16:37,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 20 121.16 -10894 13280 -24173 -24173 0.0021525 -0.0036764 -0.00081909 1361.8 2024-05-07 18:17:17,174 INFO [main.py:798]
{rank 0/64} MD step = 200 step time: 00:00:00.356082 Performance: 39.555 ns/day 0.607 hours/ns 2.289 steps/s 2024-05-07 18:17:25,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 40 120.51 -10927 13208 -24135 -24135 0.0046669 -0.0053527 -0.0010477 1553.5 2024-05-07 18:18:03,987 INFO [main.py:798]
{rank 0/64} MD step = 300 step time: 00:00:00.415049 Performance: 38.636 ns/day 0.621 hours/ns 2.236 steps/s 2024-05-07 18:18:10,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 60 120.04 -11170 13156 -24327 -24327 0.0044764 -0.0080005 -0.00023811 1706.3 2024-05-07 18:18:50,132 INFO [main.py:798]
{rank 0/64} MD step = 400 step time: 00:00:00.394139 Performance: 38.333 ns/day 0.626 hours/ns 2.218 steps/s 2024-05-07 18:18:57,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 80 117.99 -10985 12932 -23917 -23917 0.0067432 -0.010343 -0.0014287 1948 2024-05-07 18:19:36,986 INFO [main.py:798]
{rank 0/64} MD step = 500 step time: 00:00:00.396826 Performance: 38.034 ns/day 0.631 hours/ns 2.201 steps/s 2024-05-07 18:19:44,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 121.8 -10025 13350 -23374 -23374 0.0080005 -0.0097625 -0.0011905 2204 2024-05-07 18:20:25,112 INFO [main.py:798]
{rank 0/64} MD step = 600 step time: 00:00:00.412783 Performance: 37.662 ns/day 0.637 hours/ns 2.180 steps/s 2024-05-07 18:20:32,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 120 120.03 -9611.7 13156 -22768 -22768 0.01061 -0.010505 -0.0010096 2433.2 2024-05-07 18:21:13,142 INFO [main.py:798]
{rank 0/64} MD step = 700 step time: 00:00:00.408502 Performance: 37.413 ns/day 0.641 hours/ns 2.165 steps/s 2024-05-07 18:21:20,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 140 122.34 -8940.2 13408 -22348 -22348 0.012525 -0.011367 7.6195e-05 2627.2 2024-05-07 18:22:00,161 INFO [main.py:798]
{rank 0/64} MD step = 800 step time: 00:00:00.432155 Performance: 37.329 ns/day 0.643 hours/ns 2.160 steps/s 2024-05-07 18:22:07,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 160 119.04 -8888 13047 -21935 -21935 0.011877 -0.0098482 0.00062861 2832.5 2024-05-07 18:22:49,948 INFO [main.py:798]
{rank 0/64} MD step = 900 step time: 00:00:00.412019 Performance: 37.018 ns/day 0.648 hours/ns 2.142 steps/s 2024-05-07 18:22:57,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 180 119.89 -8716.5 13140 -21857 -21857 0.013372 -0.0083624 0.0020573 3014.2 2024-05-07 18:23:37,266 INFO [main.py:798]
{rank 0/64} MD step = 1000 step time: 00:00:00.401136 Performance: 36.968 ns/day 0.649 hours/ns 2.139 steps/s 2024-05-07 18:23:47,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 119.79 -8376.7 13129 -21506 -21506 0.015239 -0.0077719 0.0026478 3237.6 2024-05-07 18:24:28,022 INFO [main.py:798]
{rank 0/64} MD step = 1100 step time: 00:00:00.385439 Performance: 36.682 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 18:24:36,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 220 119.47 -8104.6 13094 -21199 -21199 0.017458 -0.0065718 0.0030478 3477.6 2024-05-07 18:25:16,398 INFO [main.py:798]
{rank 0/64} MD step = 1200 step time: 00:00:00.424175 Performance: 36.600 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 18:25:23,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 240 119.76 -7712.8 13126 -20838 -20838 0.021811 -0.0047622 0.0022096 3633.4 2024-05-07 18:26:02,058 INFO [main.py:798]
{rank 0/64} MD step = 1300 step time: 00:00:00.401615 Performance: 36.693 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 18:26:09,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 260 120.12 -7637.9 13165 -20803 -20803 0.023887 -0.0041431 0.0028383 3766.9 2024-05-07 18:26:48,562 INFO [main.py:798]
{rank 0/64} MD step = 1400 step time: 00:00:00.410369 Performance: 36.725 ns/day 0.653 hours/ns 2.125 steps/s 2024-05-07 18:26:51,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 280 119.86 -7439.7 13137 -20577 -20577 0.025601 -0.0021335 0.0051812 3927.6 2024-05-07 18:27:32,774 INFO [main.py:798]
{rank 0/64} MD step = 1500 step time: 00:00:00.401511 Performance: 36.874 ns/day 0.651 hours/ns 2.134 steps/s 2024-05-07 18:27:40,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 118.2 -7034.2 12955 -19989 -19989 0.025963 -0.00064766 0.008129 4164 2024-05-07 18:28:21,646 INFO [main.py:798]
{rank 0/64} MD step = 1600 step time: 00:00:00.389822 Performance: 36.775 ns/day 0.653 hours/ns 2.128 steps/s 2024-05-07 18:28:28,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 320 119.83 -7004.6 13133 -20138 -20138 0.025573 0.0012572 0.0094101 4304.8 2024-05-07 18:29:08,394 INFO [main.py:798]
{rank 0/64} MD step = 1700 step time: 00:00:00.407899 Performance: 36.786 ns/day 0.652 hours/ns 2.129 steps/s 2024-05-07 18:29:22,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 340 121.08 -6404.2 13271 -19675 -19675 0.027735 0.0034288 0.0097148 4494.5 2024-05-07 18:30:01,851 INFO [main.py:798]
{rank 0/64} MD step = 1800 step time: 00:00:00.385015 Performance: 36.507 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 18:30:10,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 360 118.78 -6518 13018 -19537 -19537 0.02964 0.0052193 0.0094482 4647.2 2024-05-07 18:30:49,785 INFO [main.py:798]
{rank 0/64} MD step = 1900 step time: 00:00:00.392870 Performance: 36.482 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 18:31:03,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 380 119.99 -6407.8 13151 -19559 -19559 0.031449 0.0079624 0.008229 4792.3 2024-05-07 18:31:42,449 INFO [main.py:798]
{rank 0/64} MD step = 2000 step time: 00:00:00.429868 Performance: 36.279 ns/day 0.662 hours/ns 2.100 steps/s 2024-05-07 18:31:53,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 119.05 -6208.7 13048 -19257 -19257 0.03384 0.009591 0.0094482 4973.7 2024-05-07 18:32:33,877 INFO [main.py:798]
{rank 0/64} MD step = 2100 step time: 00:00:00.386030 Performance: 36.142 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 18:32:42,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 420 121.54 -5855.2 13321 -19177 -19177 0.034707 0.010601 0.01021 5132.2 2024-05-07 18:33:22,733 INFO [main.py:798]
{rank 0/64} MD step = 2200 step time: 00:00:00.391934 Performance: 36.106 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 18:33:29,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 440 119.1 -6111.1 13053 -19164 -19164 0.039155 0.013725 0.011582 5269.8 2024-05-07 18:34:08,622 INFO [main.py:798]
{rank 0/64} MD step = 2300 step time: 00:00:00.364174 Performance: 36.171 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-07 18:34:14,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 460 121.01 -5817.9 13263 -19080 -19080 0.04265 0.015372 0.011905 5382.4 2024-05-07 18:34:56,966 INFO [main.py:798]
{rank 0/64} MD step = 2400 step time: 00:00:00.406298 Performance: 36.153 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 18:35:04,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 480 119.85 -5782.7 13135 -18918 -18918 0.045526 0.01722 0.012325 5561.8 2024-05-07 18:35:42,876 INFO [main.py:798]
{rank 0/64} MD step = 2500 step time: 00:00:00.390162 Performance: 36.210 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-07 18:35:49,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 118.96 -5861.9 13038 -18900 -18900 0.04665 0.019506 0.013586 5662.4 2024-05-07 18:36:29,450 INFO [main.py:798]
{rank 0/64} MD step = 2600 step time: 00:00:00.394210 Performance: 36.244 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-07 18:36:36,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 520 119.83 -5478.4 13134 -18612 -18612 0.048688 0.01922 0.013658 5829.2 2024-05-07 18:37:16,967 INFO [main.py:798]
{rank 0/64} MD step = 2700 step time: 00:00:00.395559 Performance: 36.248 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-07 18:37:33,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 540 118.58 -5380.9 12996 -18377 -18377 0.050193 0.019811 0.015544 6020.1 2024-05-07 18:38:10,346 INFO [main.py:798]
{rank 0/64} MD step = 2800 step time: 00:00:00.386975 Performance: 36.094 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 18:38:20,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 560 121.05 -4887.2 13268 -18155 -18155 0.05146 0.022439 0.015925 6166.3 2024-05-07 18:38:57,585 INFO [main.py:798]
{rank 0/64} MD step = 2900 step time: 00:00:00.382947 Performance: 36.110 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-07 18:39:06,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 580 120.43 -4695.1 13200 -17895 -17895 0.051689 0.023182 0.018001 6295.3 2024-05-07 18:39:46,813 INFO [main.py:798]
{rank 0/64} MD step = 3000 step time: 00:00:00.385988 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 18:39:54,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 121.7 -4615.8 13339 -17955 -17955 0.054784 0.025278 0.018553 6411.5 2024-05-07 18:40:34,614 INFO [main.py:798]
{rank 0/64} MD step = 3100 step time: 00:00:00.391883 Performance: 36.078 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 18:40:41,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 620 119.87 -4410.1 13138 -17548 -17548 0.056022 0.027259 0.019849 6633.5 2024-05-07 18:41:21,095 INFO [main.py:798]
{rank 0/64} MD step = 3200 step time: 00:00:00.401049 Performance: 36.112 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-07 18:41:25,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 640 119.32 -4425.9 13077 -17503 -17503 0.05968 0.029754 0.021049 6723.4 2024-05-07 18:42:08,006 INFO [main.py:798]
{rank 0/64} MD step = 3300 step time: 00:00:00.422846 Performance: 36.133 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-07 18:42:14,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 660 120.36 -4176.2 13191 -17367 -17367 0.06268 0.032726 0.022211 6875.7 2024-05-07 18:42:52,242 INFO [main.py:798]
{rank 0/64} MD step = 3400 step time: 00:00:00.394301 Performance: 36.213 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-07 18:43:04,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 680 119.18 -4380.2 13062 -17442 -17442 0.066766 0.035069 0.024554 6986.3 2024-05-07 18:43:45,338 INFO [main.py:798]
{rank 0/64} MD step = 3500 step time: 00:00:00.376981 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-07 18:43:49,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 119.94 -4267.7 13146 -17414 -17414 0.070137 0.037959 0.025754 7086 2024-05-07 18:44:30,712 INFO [main.py:798]
{rank 0/64} MD step = 3600 step time: 00:00:00.411382 Performance: 36.149 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-07 18:44:37,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 720 122.1 -4101.2 13382 -17483 -17483 0.070652 0.04145 0.025992 7227.6 2024-05-07 18:45:13,721 INFO [main.py:798]
{rank 0/64} MD step = 3700 step time: 00:00:00.419892 Performance: 36.247 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-07 18:45:23,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 740 118.73 -4144.2 13013 -17157 -17157 0.072918 0.044955 0.027316 7370.7 2024-05-07 18:46:02,063 INFO [main.py:798]
{rank 0/64} MD step = 3800 step time: 00:00:00.437730 Performance: 36.234 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-07 18:46:10,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 760 119.43 -4067.8 13090 -17158 -17158 0.075976 0.04625 0.028068 7523 2024-05-07 18:46:48,078 INFO [main.py:798]
{rank 0/64} MD step = 3900 step time: 00:00:00.384833 Performance: 36.267 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-07 18:46:56,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 780 121.49 -3639.4 13315 -16954 -16954 0.079938 0.048555 0.02804 7631.9 2024-05-07 18:47:36,125 INFO [main.py:798]
{rank 0/64} MD step = 4000 step time: 00:00:00.402307 Performance: 36.259 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-07 18:47:44,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 118.74 -3955.1 13014 -16970 -16970 0.08429 0.052498 0.028244 7731.8 2024-05-07 18:48:24,350 INFO [main.py:798]
{rank 0/64} MD step = 4100 step time: 00:00:00.380012 Performance: 36.249 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-07 18:48:30,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 820 119.68 -3853.8 13117 -16971 -16971 0.086595 0.056651 0.031354 7843.4 2024-05-07 18:49:10,721 INFO [main.py:798]
{rank 0/64} MD step = 4200 step time: 00:00:00.416274 Performance: 36.272 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-07 18:49:16,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 840 120.83 -3648.3 13243 -16891 -16891 0.087529 0.060261 0.031373 7981.7 2024-05-07 18:49:56,623 INFO [main.py:798]
{rank 0/64} MD step = 4300 step time: 00:00:00.415858 Performance: 36.303 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-07 18:50:02,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 860 120.13 -3504.8 13166 -16671 -16671 0.090262 0.061451 0.033335 8136.3 2024-05-07 18:50:42,331 INFO [main.py:798]
{rank 0/64} MD step = 4400 step time: 00:00:00.405686 Performance: 36.336 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-07 18:50:48,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 880 119.91 -3383.2 13142 -16525 -16525 0.0933 0.065242 0.034307 8261 2024-05-07 18:51:25,820 INFO [main.py:798]
{rank 0/64} MD step = 4500 step time: 00:00:00.426628 Performance: 36.405 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-07 18:51:31,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 118.31 -3476.7 12967 -16443 -16443 0.097844 0.067699 0.03545 8399.7 2024-05-07 18:52:11,122 INFO [main.py:798]
{rank 0/64} MD step = 4600 step time: 00:00:00.375452 Performance: 36.441 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 18:52:18,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 920 119.45 -3344.9 13092 -16437 -16437 0.099848 0.069652 0.035011 8515.3 2024-05-07 18:52:58,777 INFO [main.py:798]
{rank 0/64} MD step = 4700 step time: 00:00:00.408533 Performance: 36.437 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 18:53:05,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 940 119.13 -3336.9 13057 -16393 -16393 0.10262 0.072442 0.035145 8629.8 2024-05-07 18:53:44,367 INFO [main.py:798]
{rank 0/64} MD step = 4800 step time: 00:00:00.360884 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 18:53:49,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 960 119.8 -3266.4 13131 -16397 -16397 0.10531 0.072537 0.037212 8741.1 2024-05-07 18:54:32,528 INFO [main.py:798]
{rank 0/64} MD step = 4900 step time: 00:00:00.372846 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 18:54:39,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 980 120.22 -3207.6 13176 -16384 -16384 0.10812 0.073604 0.038536 8823.2 2024-05-07 18:55:18,396 INFO [main.py:798]
{rank 0/64} MD step = 5000 step time: 00:00:00.367565 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 18:55:25,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 1000 119.87 -3362.7 13138 -16501 -16501 0.11234 0.076442 0.039393 8918.6 2024-05-07 18:56:05,088 INFO [main.py:798]
{rank 0/64} MD step = 5100 step time: 00:00:00.381960 Performance: 36.488 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 18:56:14,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 1020 119.16 -3130.4 13060 -16191 -16191 0.11443 0.079471 0.039907 9046.7 2024-05-07 18:56:54,863 INFO [main.py:798]
{rank 0/64} MD step = 5200 step time: 00:00:00.402581 Performance: 36.452 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 18:57:01,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 1040 120.19 -3006.1 13173 -16179 -16179 0.11532 0.084119 0.040955 9166.4 2024-05-07 18:57:40,142 INFO [main.py:798]
{rank 0/64} MD step = 5300 step time: 00:00:00.368125 Performance: 36.483 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 18:57:55,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 1060 119.54 -2915.3 13102 -16017 -16017 0.12029 0.086405 0.042917 9250 2024-05-07 18:58:36,564 INFO [main.py:798]
{rank 0/64} MD step = 5400 step time: 00:00:00.426422 Performance: 36.355 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 18:58:42,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 1080 120.47 -2829.9 13203 -16033 -16033 0.12624 0.0877 0.043831 9364.6 2024-05-07 18:59:22,656 INFO [main.py:798]
{rank 0/64} MD step = 5500 step time: 00:00:00.394417 Performance: 36.375 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 18:59:27,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 1100 119.4 -2755.9 13086 -15842 -15842 0.13014 0.091129 0.044469 9517.8 2024-05-07 19:00:07,734 INFO [main.py:798]
{rank 0/64} MD step = 5600 step time: 00:00:00.392253 Performance: 36.408 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-07 19:00:14,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 1120 120.25 -2713.8 13179 -15893 -15893 0.13326 0.09452 0.046784 9608.3 2024-05-07 19:00:52,398 INFO [main.py:798]
{rank 0/64} MD step = 5700 step time: 00:00:00.410140 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 19:01:02,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 1140 118.84 -2737.1 13025 -15762 -15762 0.13886 0.098367 0.048669 9727 2024-05-07 19:01:42,850 INFO [main.py:798]
{rank 0/64} MD step = 5800 step time: 00:00:00.416343 Performance: 36.405 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-07 19:01:51,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 1160 119.23 -2844.9 13067 -15912 -15912 0.14037 0.10229 0.050289 9820.1 2024-05-07 19:02:30,239 INFO [main.py:798]
{rank 0/64} MD step = 5900 step time: 00:00:00.381279 Performance: 36.406 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-07 19:02:37,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 1180 122.11 -2458.7 13384 -15842 -15842 0.14302 0.10374 0.050917 9934 2024-05-07 19:03:16,758 INFO [main.py:798]
{rank 0/64} MD step = 6000 step time: 00:00:00.372549 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 19:03:22,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 1200 119.43 -2549.3 13089 -15639 -15639 0.14646 0.10668 0.053489 10060 2024-05-07 19:04:01,327 INFO [main.py:798]
{rank 0/64} MD step = 6100 step time: 00:00:00.431225 Performance: 36.455 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 19:04:17,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 1220 120.79 -2261.3 13239 -15500 -15500 0.14915 0.11013 0.056232 10184 2024-05-07 19:04:56,949 INFO [main.py:798]
{rank 0/64} MD step = 6200 step time: 00:00:00.413564 Performance: 36.353 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 19:05:03,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 1240 121.19 -2190 13282 -15472 -15472 0.14998 0.11319 0.057984 10337 2024-05-07 19:05:42,186 INFO [main.py:798]
{rank 0/64} MD step = 6300 step time: 00:00:00.423375 Performance: 36.381 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 19:05:48,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 1260 120.02 -2429.9 13155 -15585 -15585 0.15321 0.11404 0.060461 10417 2024-05-07 19:06:27,935 INFO [main.py:798]
{rank 0/64} MD step = 6400 step time: 00:00:00.426594 Performance: 36.402 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-07 19:06:36,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 1280 120.46 -2372.9 13202 -15575 -15575 0.15631 0.11755 0.060003 10514 2024-05-07 19:07:15,481 INFO [main.py:798]
{rank 0/64} MD step = 6500 step time: 00:00:00.417956 Performance: 36.401 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-07 19:07:23,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 1300 121.62 -2161.8 13329 -15491 -15491 0.15882 0.12048 0.058784 10659 2024-05-07 19:08:02,775 INFO [main.py:798]
{rank 0/64} MD step = 6600 step time: 00:00:00.376796 Performance: 36.403 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-07 19:08:09,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 1320 121.24 -2139.9 13288 -15428 -15428 0.16275 0.12237 0.060908 10741 2024-05-07 19:08:48,069 INFO [main.py:798]
{rank 0/64} MD step = 6700 step time: 00:00:00.464891 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 19:08:53,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 1340 119.64 -2196.5 13113 -15309 -15309 0.1662 0.12633 0.062442 10870 2024-05-07 19:09:33,153 INFO [main.py:798]
{rank 0/64} MD step = 6800 step time: 00:00:00.360459 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 19:09:39,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 1360 119.37 -2205.5 13084 -15289 -15289 0.17068 0.12831 0.064185 10979 2024-05-07 19:10:18,908 INFO [main.py:798]
{rank 0/64} MD step = 6900 step time: 00:00:00.403951 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 19:10:25,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 1380 119.7 -2086.8 13119 -15206 -15206 0.17491 0.13159 0.066404 11104 2024-05-07 19:11:05,396 INFO [main.py:798]
{rank 0/64} MD step = 7000 step time: 00:00:00.433515 Performance: 36.483 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 19:11:11,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 1400 120.03 -2030 13155 -15185 -15185 0.17791 0.13326 0.068842 11172 2024-05-07 19:11:51,267 INFO [main.py:798]
{rank 0/64} MD step = 7100 step time: 00:00:00.423277 Performance: 36.499 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 19:11:57,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 1420 120.75 -1784.7 13234 -15019 -15019 0.18074 0.13886 0.070842 11305 2024-05-07 19:12:35,571 INFO [main.py:798]
{rank 0/64} MD step = 7200 step time: 00:00:00.387909 Performance: 36.531 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-07 19:12:41,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 1440 119.7 -2030.1 13120 -15150 -15150 0.18371 0.14361 0.071414 11392 2024-05-07 19:13:18,337 INFO [main.py:798]
{rank 0/64} MD step = 7300 step time: 00:00:00.405873 Performance: 36.579 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:13:24,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 1460 118.92 -2138.3 13033 -15172 -15172 0.1862 0.14751 0.073223 11468 2024-05-07 19:14:03,486 INFO [main.py:798]
{rank 0/64} MD step = 7400 step time: 00:00:00.386004 Performance: 36.601 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:14:08,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 1480 121.07 -1721 13269 -14990 -14990 0.19072 0.1505 0.075252 11608 2024-05-07 19:14:49,184 INFO [main.py:798]
{rank 0/64} MD step = 7500 step time: 00:00:00.389474 Performance: 36.617 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 19:15:01,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 1500 119.53 -1922.9 13101 -15024 -15024 0.19193 0.15429 0.077261 11701 2024-05-07 19:15:40,905 INFO [main.py:798]
{rank 0/64} MD step = 7600 step time: 00:00:00.398208 Performance: 36.571 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:15:51,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 1520 122.28 -1584.9 13402 -14987 -14987 0.19681 0.15909 0.078766 11829 2024-05-07 19:16:30,060 INFO [main.py:798]
{rank 0/64} MD step = 7700 step time: 00:00:00.437347 Performance: 36.552 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 19:16:38,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 1540 119.53 -1862 13101 -14963 -14963 0.19904 0.16157 0.081419 11895 2024-05-07 19:17:17,269 INFO [main.py:798]
{rank 0/64} MD step = 7800 step time: 00:00:00.375355 Performance: 36.552 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 19:17:24,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 1560 119.59 -1719.1 13107 -14826 -14826 0.20355 0.16353 0.082938 12023 2024-05-07 19:18:03,645 INFO [main.py:798]
{rank 0/64} MD step = 7900 step time: 00:00:00.425611 Performance: 36.561 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:18:12,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 1580 120.56 -1546.4 13213 -14760 -14760 0.20649 0.16636 0.085657 12114 2024-05-07 19:18:52,632 INFO [main.py:798]
{rank 0/64} MD step = 8000 step time: 00:00:00.404774 Performance: 36.544 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 19:18:59,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 1600 120.94 -1649 13255 -14904 -14904 0.20931 0.16978 0.086348 12226 2024-05-07 19:19:38,933 INFO [main.py:798]
{rank 0/64} MD step = 8100 step time: 00:00:00.410905 Performance: 36.554 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 19:19:47,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 1620 121.28 -1390.4 13293 -14683 -14683 0.21397 0.17311 0.087205 12316 2024-05-07 19:20:26,554 INFO [main.py:798]
{rank 0/64} MD step = 8200 step time: 00:00:00.425877 Performance: 36.551 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 19:20:33,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 1640 119.33 -1639.7 13079 -14719 -14719 0.217 0.17605 0.0893 12366 2024-05-07 19:21:13,189 INFO [main.py:798]
{rank 0/64} MD step = 8300 step time: 00:00:00.399671 Performance: 36.557 ns/day 0.657 hours/ns 2.116 steps/s 2024-05-07 19:21:20,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 1660 120.77 -1431.7 13237 -14668 -14668 0.22157 0.18111 0.089338 12483 2024-05-07 19:21:59,488 INFO [main.py:798]
{rank 0/64} MD step = 8400 step time: 00:00:00.455186 Performance: 36.565 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:22:07,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 1680 119.96 -1371.9 13148 -14520 -14520 0.22397 0.18477 0.091662 12615 2024-05-07 19:22:44,960 INFO [main.py:798]
{rank 0/64} MD step = 8500 step time: 00:00:00.397736 Performance: 36.582 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:22:53,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 1700 120.51 -1516.4 13209 -14725 -14725 0.22895 0.18835 0.093872 12690 2024-05-07 19:23:33,152 INFO [main.py:798]
{rank 0/64} MD step = 8600 step time: 00:00:00.354885 Performance: 36.573 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:23:39,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 1720 119.13 -1587.6 13057 -14645 -14645 0.2332 0.1911 0.096882 12791 2024-05-07 19:24:19,225 INFO [main.py:798]
{rank 0/64} MD step = 8700 step time: 00:00:00.390532 Performance: 36.584 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:24:27,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 1740 121.7 -1201.6 13338 -14540 -14540 0.23638 0.19353 0.099548 12909 2024-05-07 19:25:08,108 INFO [main.py:798]
{rank 0/64} MD step = 8800 step time: 00:00:00.379485 Performance: 36.569 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:25:16,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 1760 120.07 -1362.3 13160 -14523 -14523 0.24098 0.1981 0.10315 12980 2024-05-07 19:25:56,942 INFO [main.py:798]
{rank 0/64} MD step = 8900 step time: 00:00:00.441027 Performance: 36.555 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 19:26:03,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 1780 118.4 -1548.5 12977 -14525 -14525 0.24514 0.20308 0.10611 13069 2024-05-07 19:26:42,346 INFO [main.py:798]
{rank 0/64} MD step = 9000 step time: 00:00:00.383528 Performance: 36.571 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:26:50,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 1800 119.02 -1496.9 13045 -14542 -14542 0.24763 0.20565 0.10831 13143 2024-05-07 19:27:30,759 INFO [main.py:798]
{rank 0/64} MD step = 9100 step time: 00:00:00.437045 Performance: 36.561 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:27:39,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 1820 120.06 -1277.1 13159 -14436 -14436 0.24994 0.20925 0.10919 13237 2024-05-07 19:28:17,820 INFO [main.py:798]
{rank 0/64} MD step = 9200 step time: 00:00:00.395092 Performance: 36.563 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:28:22,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 1840 118.57 -1681.1 12995 -14676 -14676 0.25368 0.2106 0.11172 13282 2024-05-07 19:29:04,487 INFO [main.py:798]
{rank 0/64} MD step = 9300 step time: 00:00:00.390960 Performance: 36.568 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:29:12,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 1860 120.83 -1242.2 13243 -14485 -14485 0.25768 0.21321 0.11513 13385 2024-05-07 19:29:52,168 INFO [main.py:798]
{rank 0/64} MD step = 9400 step time: 00:00:00.383607 Performance: 36.565 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:29:56,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 1880 118.78 -1462.1 13019 -14481 -14481 0.25986 0.21679 0.11776 13501 2024-05-07 19:30:37,208 INFO [main.py:798]
{rank 0/64} MD step = 9500 step time: 00:00:00.382403 Performance: 36.583 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:30:43,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 1900 121.16 -1169.5 13280 -14449 -14449 0.26325 0.21918 0.1182 13586 2024-05-07 19:31:23,210 INFO [main.py:798]
{rank 0/64} MD step = 9600 step time: 00:00:00.393905 Performance: 36.593 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:31:31,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 1920 122.63 -1175.8 13441 -14616 -14616 0.26626 0.22112 0.1189 13669 2024-05-07 19:32:09,264 INFO [main.py:798]
{rank 0/64} MD step = 9700 step time: 00:00:00.406172 Performance: 36.602 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:32:17,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 1940 119.8 -1412.4 13131 -14543 -14543 0.26911 0.22596 0.11894 13755 2024-05-07 19:32:56,273 INFO [main.py:798]
{rank 0/64} MD step = 9800 step time: 00:00:00.382509 Performance: 36.604 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:33:05,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 1960 120.46 -1090.5 13202 -14293 -14293 0.27231 0.22996 0.12161 13857 2024-05-07 19:33:45,064 INFO [main.py:798]
{rank 0/64} MD step = 9900 step time: 00:00:00.402237 Performance: 36.591 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:33:56,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 1980 119.03 -1133.7 13045 -14179 -14179 0.27643 0.23316 0.1221 13960 2024-05-07 19:34:35,330 INFO [main.py:798]
{rank 0/64} MD step = 10000 step time: 00:00:00.430997 Performance: 36.568 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:34:42,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 2000 119.06 -1278.8 13049 -14328 -14328 0.28047 0.23577 0.12342 14029 2024-05-07 19:35:21,015 INFO [main.py:798]
{rank 0/64} MD step = 10100 step time: 00:00:00.368273 Performance: 36.580 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:35:25,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10100 2020 120.59 -1152.5 13216 -14369 -14369 0.28356 0.24093 0.1261 14118 2024-05-07 19:36:06,479 INFO [main.py:798]
{rank 0/64} MD step = 10200 step time: 00:00:00.423545 Performance: 36.593 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:36:14,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10200 2040 119.14 -1214.7 13058 -14272 -14272 0.28765 0.24468 0.12856 14213 2024-05-07 19:36:54,839 INFO [main.py:798]
{rank 0/64} MD step = 10300 step time: 00:00:00.417429 Performance: 36.585 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:37:01,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10300 2060 120.19 -1171.2 13173 -14344 -14344 0.29124 0.24901 0.13075 14331 2024-05-07 19:37:39,789 INFO [main.py:798]
{rank 0/64} MD step = 10400 step time: 00:00:00.412516 Performance: 36.602 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:37:46,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10400 2080 120.26 -939.98 13181 -14121 -14121 0.2959 0.25132 0.1309 14455 2024-05-07 19:38:28,259 INFO [main.py:798]
{rank 0/64} MD step = 10500 step time: 00:00:00.403354 Performance: 36.592 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:38:35,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 120.53 -949.79 13210 -14160 -14160 0.29693 0.25422 0.13254 14534 2024-05-07 19:39:15,594 INFO [main.py:798]
{rank 0/64} MD step = 10600 step time: 00:00:00.393208 Performance: 36.591 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:39:21,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10600 2120 119.96 -1143.1 13148 -14291 -14291 0.30112 0.25735 0.13448 14631 2024-05-07 19:40:01,027 INFO [main.py:798]
{rank 0/64} MD step = 10700 step time: 00:00:00.397651 Performance: 36.604 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:40:06,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10700 2140 119.46 -1177.8 13093 -14271 -14271 0.30404 0.26146 0.13574 14737 2024-05-07 19:40:45,634 INFO [main.py:798]
{rank 0/64} MD step = 10800 step time: 00:00:00.377276 Performance: 36.623 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 19:40:52,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10800 2160 121.36 -903.34 13302 -14205 -14205 0.30729 0.26714 0.13622 14824 2024-05-07 19:41:32,373 INFO [main.py:798]
{rank 0/64} MD step = 10900 step time: 00:00:00.375887 Performance: 36.626 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 19:41:41,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10900 2180 119.89 -929.5 13140 -14069 -14069 0.30988 0.27142 0.13797 14876 2024-05-07 19:42:20,925 INFO [main.py:798]
{rank 0/64} MD step = 11000 step time: 00:00:00.412932 Performance: 36.617 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 19:42:28,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 2200 119.65 -1059.7 13114 -14173 -14173 0.31467 0.27596 0.1409 15002 2024-05-07 19:43:08,443 INFO [main.py:798]
{rank 0/64} MD step = 11100 step time: 00:00:00.398569 Performance: 36.614 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 19:43:16,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11100 2220 120 -792.44 13153 -13945 -13945 0.31788 0.27891 0.14464 15115 2024-05-07 19:43:54,605 INFO [main.py:798]
{rank 0/64} MD step = 11200 step time: 00:00:00.403343 Performance: 36.621 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 19:44:00,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 2240 120.53 -861.86 13210 -14072 -14072 0.32364 0.28116 0.14439 15188 2024-05-07 19:44:43,169 INFO [main.py:798]
{rank 0/64} MD step = 11300 step time: 00:00:00.409463 Performance: 36.612 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-07 19:44:52,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11300 2260 120.91 -690.21 13252 -13942 -13942 0.32676 0.28673 0.14528 15303 2024-05-07 19:45:31,991 INFO [main.py:798]
{rank 0/64} MD step = 11400 step time: 00:00:00.427293 Performance: 36.601 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:45:39,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11400 2280 120 -792.65 13152 -13945 -13945 0.32897 0.28975 0.14795 15359 2024-05-07 19:46:19,175 INFO [main.py:798]
{rank 0/64} MD step = 11500 step time: 00:00:00.397362 Performance: 36.601 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:46:25,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 2300 120.85 -837.5 13245 -14083 -14083 0.33278 0.29254 0.15047 15428 2024-05-07 19:47:06,614 INFO [main.py:798]
{rank 0/64} MD step = 11600 step time: 00:00:00.442346 Performance: 36.600 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:47:17,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11600 2320 119.96 -642 13148 -13790 -13790 0.33777 0.29529 0.15374 15544 2024-05-07 19:47:56,924 INFO [main.py:798]
{rank 0/64} MD step = 11700 step time: 00:00:00.392883 Performance: 36.579 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:48:02,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11700 2340 121.68 -658.86 13337 -13996 -13996 0.34124 0.29826 0.15734 15631 2024-05-07 19:48:41,402 INFO [main.py:798]
{rank 0/64} MD step = 11800 step time: 00:00:00.410766 Performance: 36.597 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:48:49,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11800 2360 119.62 -842.06 13111 -13953 -13953 0.34678 0.30143 0.15948 15713 2024-05-07 19:49:26,320 INFO [main.py:798]
{rank 0/64} MD step = 11900 step time: 00:00:00.435154 Performance: 36.612 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-07 19:49:32,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11900 2380 118.6 -989.68 12999 -13988 -13988 0.35236 0.30439 0.16224 15775 2024-05-07 19:50:11,647 INFO [main.py:798]
{rank 0/64} MD step = 12000 step time: 00:00:00.398483 Performance: 36.624 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 19:50:21,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 2400 119.96 -774.97 13147 -13922 -13922 0.3563 0.30847 0.16473 15828 2024-05-07 19:51:00,419 INFO [main.py:798]
{rank 0/64} MD step = 12100 step time: 00:00:00.409118 Performance: 36.614 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 19:51:06,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12100 2420 122.11 -286.09 13383 -13669 -13669 0.36136 0.3124 0.16684 15958 2024-05-07 19:51:46,665 INFO [main.py:798]
{rank 0/64} MD step = 12200 step time: 00:00:00.454497 Performance: 36.620 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 19:51:52,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12200 2440 120.93 -595.19 13254 -13850 -13850 0.36553 0.31697 0.1679 16015 2024-05-07 19:52:31,586 INFO [main.py:798]
{rank 0/64} MD step = 12300 step time: 00:00:00.392449 Performance: 36.634 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 19:52:39,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12300 2460 119.82 -867.03 13133 -14000 -14000 0.36909 0.32223 0.16885 16095 2024-05-07 19:53:18,149 INFO [main.py:798]
{rank 0/64} MD step = 12400 step time: 00:00:00.416917 Performance: 36.638 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 19:53:25,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12400 2480 119.55 -725.81 13102 -13828 -13828 0.37446 0.32619 0.16925 16186 2024-05-07 19:54:02,725 INFO [main.py:798]
{rank 0/64} MD step = 12500 step time: 00:00:00.395302 Performance: 36.654 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 19:54:08,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 2500 118.57 -982.12 12995 -13977 -13977 0.37838 0.32716 0.16974 16298 2024-05-07 19:54:48,705 INFO [main.py:798]
{rank 0/64} MD step = 12600 step time: 00:00:00.382950 Performance: 36.662 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-07 19:54:56,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12600 2520 119.84 -897.06 13135 -14032 -14032 0.38347 0.32992 0.17174 16409 2024-05-07 19:55:36,476 INFO [main.py:798]
{rank 0/64} MD step = 12700 step time: 00:00:00.383089 Performance: 36.658 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 19:55:50,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12700 2540 119.5 -785.82 13097 -13883 -13883 0.38696 0.33223 0.17403 16469 2024-05-07 19:56:30,102 INFO [main.py:798]
{rank 0/64} MD step = 12800 step time: 00:00:00.403415 Performance: 36.618 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 19:56:35,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12800 2560 121.35 -866.21 13300 -14166 -14166 0.39005 0.33506 0.17748 16521 2024-05-07 19:57:14,951 INFO [main.py:798]
{rank 0/64} MD step = 12900 step time: 00:00:00.386629 Performance: 36.632 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 19:57:21,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12900 2580 120.44 -843.76 13200 -14044 -14044 0.39151 0.33888 0.17904 16628 2024-05-07 19:57:59,339 INFO [main.py:798]
{rank 0/64} MD step = 13000 step time: 00:00:00.410806 Performance: 36.649 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 19:58:10,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 2600 121.17 -712.51 13280 -13993 -13993 0.39622 0.34295 0.18001 16693 2024-05-07 19:58:48,914 INFO [main.py:798]
{rank 0/64} MD step = 13100 step time: 00:00:00.367596 Performance: 36.635 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 19:58:54,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13100 2620 120.61 -664.9 13219 -13884 -13884 0.40049 0.34429 0.18066 16835 2024-05-07 19:59:33,712 INFO [main.py:798]
{rank 0/64} MD step = 13200 step time: 00:00:00.414680 Performance: 36.649 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 19:59:39,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13200 2640 120.69 -671.16 13228 -13899 -13899 0.40437 0.34631 0.18291 16890 2024-05-07 20:00:19,587 INFO [main.py:798]
{rank 0/64} MD step = 13300 step time: 00:00:00.389747 Performance: 36.656 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 20:00:28,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13300 2660 120.19 -758.82 13172 -13931 -13931 0.40966 0.35177 0.18447 16978 2024-05-07 20:01:07,984 INFO [main.py:798]
{rank 0/64} MD step = 13400 step time: 00:00:00.411579 Performance: 36.649 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 20:01:14,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 2680 119.34 -626.33 13080 -13706 -13706 0.41263 0.35503 0.18742 17067 2024-05-07 20:01:54,794 INFO [main.py:798]
{rank 0/64} MD step = 13500 step time: 00:00:00.426846 Performance: 36.651 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 20:02:01,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 2700 120.35 -570.38 13190 -13761 -13761 0.41613 0.35996 0.1894 17150 2024-05-07 20:02:40,814 INFO [main.py:798]
{rank 0/64} MD step = 13600 step time: 00:00:00.405840 Performance: 36.657 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 20:02:45,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13600 2720 120.37 -515.84 13193 -13709 -13709 0.4212 0.36347 0.19285 17242 2024-05-07 20:03:23,649 INFO [main.py:798]
{rank 0/64} MD step = 13700 step time: 00:00:00.369473 Performance: 36.682 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 20:03:30,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13700 2740 118.21 -937.5 12956 -13894 -13894 0.42349 0.36572 0.1959 17322 2024-05-07 20:04:10,559 INFO [main.py:798]
{rank 0/64} MD step = 13800 step time: 00:00:00.375199 Performance: 36.683 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 20:04:16,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13800 2760 118.32 -960.25 12968 -13929 -13929 0.42582 0.36772 0.1966 17426 2024-05-07 20:04:59,445 INFO [main.py:798]
{rank 0/64} MD step = 13900 step time: 00:00:00.395913 Performance: 36.673 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-07 20:05:06,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13900 2780 121.57 -486.46 13324 -13810 -13810 0.42831 0.36812 0.199 17512 2024-05-07 20:05:46,558 INFO [main.py:798]
{rank 0/64} MD step = 14000 step time: 00:00:00.373912 Performance: 36.673 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-07 20:06:05,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 2800 122.98 -251.7 13478 -13730 -13730 0.43315 0.37044 0.20156 17558 2024-05-07 20:06:45,464 INFO [main.py:798]
{rank 0/64} MD step = 14100 step time: 00:00:00.379814 Performance: 36.608 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-07 20:06:49,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14100 2820 120.52 -413.91 13209 -13623 -13623 0.43644 0.37191 0.20387 17663 2024-05-07 20:07:28,585 INFO [main.py:798]
{rank 0/64} MD step = 14200 step time: 00:00:00.378116 Performance: 36.630 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 20:07:33,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 2840 118.78 -656.87 13018 -13675 -13675 0.43989 0.37419 0.20534 17722 2024-05-07 20:08:14,233 INFO [main.py:798]
{rank 0/64} MD step = 14300 step time: 00:00:00.410222 Performance: 36.638 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 20:08:19,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 2860 118.85 -538.97 13026 -13565 -13565 0.44239 0.37454 0.20855 17816 2024-05-07 20:08:59,539 INFO [main.py:798]
{rank 0/64} MD step = 14400 step time: 00:00:00.388052 Performance: 36.648 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 20:09:22,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14400 2880 117.77 -659.87 12908 -13568 -13568 0.44523 0.37974 0.21155 17900 2024-05-07 20:10:01,688 INFO [main.py:798]
{rank 0/64} MD step = 14500 step time: 00:00:00.425390 Performance: 36.568 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 20:10:09,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 2900 119.72 -331.74 13121 -13453 -13453 0.44966 0.38261 0.21342 17980 2024-05-07 20:10:49,767 INFO [main.py:798]
{rank 0/64} MD step = 14600 step time: 00:00:00.421188 Performance: 36.564 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 20:10:59,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14600 2920 119.76 -305.15 13126 -13431 -13431 0.45363 0.38589 0.21571 18028 2024-05-07 20:11:39,678 INFO [main.py:798]
{rank 0/64} MD step = 14700 step time: 00:00:00.408791 Performance: 36.550 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 20:11:45,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14700 2940 119.92 -334.76 13143 -13478 -13478 0.45692 0.38835 0.21799 18113 2024-05-07 20:12:22,933 INFO [main.py:798]
{rank 0/64} MD step = 14800 step time: 00:00:00.416637 Performance: 36.571 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 20:12:29,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14800 2960 118.52 -422.57 12990 -13413 -13413 0.46031 0.39217 0.22184 18165 2024-05-07 20:13:08,185 INFO [main.py:798]
{rank 0/64} MD step = 14900 step time: 00:00:00.387907 Performance: 36.581 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 20:13:14,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14900 2980 118.63 -445.93 13002 -13448 -13448 0.46345 0.39507 0.22279 18250 2024-05-07 20:13:53,281 INFO [main.py:798]
{rank 0/64} MD step = 15000 step time: 00:00:00.361347 Performance: 36.592 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 20:14:02,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 122.12 -48.699 13385 -13433 -13433 0.46905 0.3988 0.22585 18311 2024-05-07 20:14:44,708 INFO [main.py:798]
{rank 0/64} MD step = 15100 step time: 00:00:00.389704 Performance: 36.571 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 20:14:54,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15100 3020 119.48 -442.35 13095 -13538 -13538 0.47374 0.40193 0.22956 18368 2024-05-07 20:15:34,200 INFO [main.py:798]
{rank 0/64} MD step = 15200 step time: 00:00:00.433113 Performance: 36.559 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 20:15:39,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15200 3040 119.97 -437.16 13148 -13586 -13586 0.47755 0.40515 0.23183 18438 2024-05-07 20:16:19,981 INFO [main.py:798]
{rank 0/64} MD step = 15300 step time: 00:00:00.385322 Performance: 36.567 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 20:16:26,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15300 3060 121.73 -184.81 13342 -13527 -13527 0.48189 0.4075 0.2327 18536 2024-05-07 20:17:06,681 INFO [main.py:798]
{rank 0/64} MD step = 15400 step time: 00:00:00.392687 Performance: 36.570 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 20:17:12,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15400 3080 119.72 -315.88 13121 -13437 -13437 0.4874 0.40814 0.23502 18587 2024-05-07 20:17:53,572 INFO [main.py:798]
{rank 0/64} MD step = 15500 step time: 00:00:00.403432 Performance: 36.572 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 20:18:00,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 3100 120.25 -332.19 13179 -13512 -13512 0.49234 0.41237 0.23671 18645 2024-05-07 20:18:42,186 INFO [main.py:798]
{rank 0/64} MD step = 15600 step time: 00:00:00.436470 Performance: 36.565 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 20:18:49,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15600 3120 120 -283.17 13152 -13435 -13435 0.49626 0.41717 0.23789 18741 2024-05-07 20:19:29,019 INFO [main.py:798]
{rank 0/64} MD step = 15700 step time: 00:00:00.411061 Performance: 36.567 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 20:19:35,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15700 3140 120.81 -107.25 13241 -13348 -13348 0.49984 0.42 0.23965 18776 2024-05-07 20:20:14,299 INFO [main.py:798]
{rank 0/64} MD step = 15800 step time: 00:00:00.377191 Performance: 36.577 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 20:20:20,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15800 3160 119.25 -421.55 13070 -13492 -13492 0.50363 0.42299 0.24329 18861 2024-05-07 20:20:56,818 INFO [main.py:798]
{rank 0/64} MD step = 15900 step time: 00:00:00.375034 Performance: 36.600 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 20:21:03,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15900 3180 120.96 -238.59 13257 -13496 -13496 0.50494 0.42448 0.24653 18932 2024-05-07 20:21:41,807 INFO [main.py:798]
{rank 0/64} MD step = 16000 step time: 00:00:00.394592 Performance: 36.610 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-07 20:21:49,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 3200 118.72 -183.22 13012 -13195 -13195 0.50683 0.42734 0.2479 18996 2024-05-07 20:22:28,538 INFO [main.py:798]
{rank 0/64} MD step = 16100 step time: 00:00:00.388694 Performance: 36.613 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-07 20:22:37,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16100 3220 120.55 -257.07 13212 -13469 -13469 0.5105 0.43075 0.24822 19038 2024-05-07 20:23:16,763 INFO [main.py:798]
{rank 0/64} MD step = 16200 step time: 00:00:00.407395 Performance: 36.608 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 20:23:24,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16200 3240 120.95 -121.71 13257 -13378 -13378 0.51666 0.43448 0.24889 19137 2024-05-07 20:24:04,336 INFO [main.py:798]
{rank 0/64} MD step = 16300 step time: 00:00:00.404132 Performance: 36.606 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 20:24:12,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16300 3260 121.1 31.934 13272 -13240 -13240 0.52188 0.43976 0.25097 19194 2024-05-07 20:24:49,024 INFO [main.py:798]
{rank 0/64} MD step = 16400 step time: 00:00:00.423140 Performance: 36.618 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 20:25:01,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16400 3280 119.46 -288.17 13093 -13381 -13381 0.52656 0.44319 0.25212 19292 2024-05-07 20:25:39,396 INFO [main.py:798]
{rank 0/64} MD step = 16500 step time: 00:00:00.412473 Performance: 36.603 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 20:25:47,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 3300 120.09 22.861 13162 -13139 -13139 0.52942 0.44574 0.25478 19369 2024-05-07 20:26:29,447 INFO [main.py:798]
{rank 0/64} MD step = 16600 step time: 00:00:00.422117 Performance: 36.590 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 20:26:38,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16600 3320 119.89 -252.87 13140 -13393 -13393 0.53306 0.44794 0.25521 19410 2024-05-07 20:27:17,463 INFO [main.py:798]
{rank 0/64} MD step = 16700 step time: 00:00:00.407225 Performance: 36.586 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 20:27:26,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16700 3340 118.89 -245.23 13031 -13276 -13276 0.53673 0.45021 0.25748 19507 2024-05-07 20:28:04,577 INFO [main.py:798]
{rank 0/64} MD step = 16800 step time: 00:00:00.371616 Performance: 36.586 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 20:28:18,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16800 3360 119.62 -188.59 13111 -13299 -13299 0.54106 0.45469 0.2591 19604 2024-05-07 20:28:58,500 INFO [main.py:798]
{rank 0/64} MD step = 16900 step time: 00:00:00.399985 Performance: 36.556 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 20:29:09,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16900 3380 119.49 -267.44 13096 -13364 -13364 0.54536 0.45675 0.26089 19647 2024-05-07 20:29:49,798 INFO [main.py:798]
{rank 0/64} MD step = 17000 step time: 00:00:00.355660 Performance: 36.537 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-07 20:30:03,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 3400 118.89 -408.07 13031 -13439 -13439 0.54915 0.46187 0.26194 19703 2024-05-07 20:30:41,742 INFO [main.py:798]
{rank 0/64} MD step = 17100 step time: 00:00:00.372245 Performance: 36.517 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 20:30:52,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17100 3420 120.18 -101.19 13172 -13273 -13273 0.55249 0.46555 0.26424 19782 2024-05-07 20:31:31,739 INFO [main.py:798]
{rank 0/64} MD step = 17200 step time: 00:00:00.435997 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 20:31:45,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 3440 119.25 -180.09 13070 -13250 -13250 0.55576 0.46822 0.26652 19899 2024-05-07 20:32:26,332 INFO [main.py:798]
{rank 0/64} MD step = 17300 step time: 00:00:00.434710 Performance: 36.472 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 20:32:38,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 3460 118.66 -238.47 13005 -13243 -13243 0.55913 0.47306 0.26931 19966 2024-05-07 20:33:19,238 INFO [main.py:798]
{rank 0/64} MD step = 17400 step time: 00:00:00.378058 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-07 20:33:26,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17400 3480 118.97 -136.01 13039 -13175 -13175 0.56224 0.47514 0.27173 20040 2024-05-07 20:34:05,124 INFO [main.py:798]
{rank 0/64} MD step = 17500 step time: 00:00:00.445225 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 20:34:11,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 3500 119.23 -258.75 13068 -13327 -13327 0.56748 0.4794 0.27411 20110 2024-05-07 20:34:51,149 INFO [main.py:798]
{rank 0/64} MD step = 17600 step time: 00:00:00.392597 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 20:34:56,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17600 3520 120.37 -30.974 13193 -13224 -13224 0.57145 0.48351 0.27609 20173 2024-05-07 20:35:36,711 INFO [main.py:798]
{rank 0/64} MD step = 17700 step time: 00:00:00.416047 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 20:35:43,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17700 3540 118.76 -108.5 13017 -13125 -13125 0.57531 0.48662 0.2783 20271 2024-05-07 20:36:22,988 INFO [main.py:798]
{rank 0/64} MD step = 17800 step time: 00:00:00.466527 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 20:36:29,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17800 3560 120.14 29.212 13167 -13138 -13138 0.57893 0.49094 0.2793 20333 2024-05-07 20:37:08,505 INFO [main.py:798]
{rank 0/64} MD step = 17900 step time: 00:00:00.400839 Performance: 36.481 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 20:37:14,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 3580 120.72 -180.04 13231 -13411 -13411 0.58199 0.49379 0.2831 20371 2024-05-07 20:37:54,244 INFO [main.py:798]
{rank 0/64} MD step = 18000 step time: 00:00:00.403981 Performance: 36.488 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 20:37:59,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 3600 119.34 -185.71 13080 -13266 -13266 0.58824 0.49778 0.28503 20475 2024-05-07 20:38:37,357 INFO [main.py:798]
{rank 0/64} MD step = 18100 step time: 00:00:00.399609 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 20:38:44,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18100 3620 119.57 -177.64 13105 -13282 -13282 0.5912 0.50054 0.28764 20593 2024-05-07 20:39:23,953 INFO [main.py:798]
{rank 0/64} MD step = 18200 step time: 00:00:00.379254 Performance: 36.509 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 20:39:29,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18200 3640 120.43 101.58 13199 -13097 -13097 0.59342 0.50258 0.28964 20647 2024-05-07 20:40:09,280 INFO [main.py:798]
{rank 0/64} MD step = 18300 step time: 00:00:00.377368 Performance: 36.518 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 20:40:14,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18300 3660 120.8 42.529 13240 -13198 -13198 0.59712 0.50602 0.29361 20703 2024-05-07 20:40:56,507 INFO [main.py:798]
{rank 0/64} MD step = 18400 step time: 00:00:00.394270 Performance: 36.518 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 20:41:01,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18400 3680 120.45 -74.936 13201 -13276 -13276 0.60177 0.50795 0.29769 20783 2024-05-07 20:41:41,870 INFO [main.py:798]
{rank 0/64} MD step = 18500 step time: 00:00:00.364425 Performance: 36.526 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-07 20:41:46,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 3700 117.76 -463.95 12906 -13370 -13370 0.60409 0.51058 0.29897 20818 2024-05-07 20:42:28,397 INFO [main.py:798]
{rank 0/64} MD step = 18600 step time: 00:00:00.353329 Performance: 36.530 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-07 20:42:36,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18600 3720 119.9 -35.708 13141 -13177 -13177 0.60773 0.51287 0.30112 20898 2024-05-07 20:43:15,475 INFO [main.py:798]
{rank 0/64} MD step = 18700 step time: 00:00:00.422498 Performance: 36.531 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-07 20:43:21,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18700 3740 119.73 -18.553 13123 -13141 -13141 0.61245 0.5157 0.3028 20958 2024-05-07 20:43:58,624 INFO [main.py:798]
{rank 0/64} MD step = 18800 step time: 00:00:00.350882 Performance: 36.548 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 20:44:05,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18800 3760 120.33 -66.962 13188 -13255 -13255 0.61619 0.51842 0.3048 21050 2024-05-07 20:44:45,663 INFO [main.py:798]
{rank 0/64} MD step = 18900 step time: 00:00:00.335707 Performance: 36.549 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 20:45:03,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18900 3780 121.48 225.4 13314 -13089 -13089 0.61984 0.52144 0.30935 21155 2024-05-07 20:45:44,890 INFO [main.py:798]
{rank 0/64} MD step = 19000 step time: 00:00:00.352500 Performance: 36.500 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 20:45:58,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 3800 118.9 -106.28 13031 -13138 -13138 0.62413 0.52437 0.3129 21251 2024-05-07 20:46:38,807 INFO [main.py:798]
{rank 0/64} MD step = 19100 step time: 00:00:00.361151 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 20:46:56,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19100 3820 119.92 34.616 13143 -13108 -13108 0.62845 0.52894 0.31614 21355 2024-05-07 20:47:33,908 INFO [main.py:798]
{rank 0/64} MD step = 19200 step time: 00:00:00.418911 Performance: 36.443 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 20:47:41,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19200 3840 120.19 -31.744 13173 -13205 -13205 0.63019 0.5324 0.31971 21419 2024-05-07 20:48:19,264 INFO [main.py:798]
{rank 0/64} MD step = 19300 step time: 00:00:00.375533 Performance: 36.451 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-07 20:48:28,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19300 3860 119.6 -196.03 13109 -13305 -13305 0.63381 0.53527 0.32215 21492 2024-05-07 20:49:07,748 INFO [main.py:798]
{rank 0/64} MD step = 19400 step time: 00:00:00.330627 Performance: 36.447 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-07 20:49:18,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19400 3880 119.82 -146.44 13132 -13279 -13279 0.63722 0.54097 0.32459 21555 2024-05-07 20:49:58,939 INFO [main.py:798]
{rank 0/64} MD step = 19500 step time: 00:00:00.373639 Performance: 36.432 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 20:50:08,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 3900 120.57 -15.951 13214 -13230 -13230 0.63997 0.54544 0.32679 21629 2024-05-07 20:50:48,470 INFO [main.py:798]
{rank 0/64} MD step = 19600 step time: 00:00:00.368908 Performance: 36.423 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 20:50:52,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19600 3920 121.14 269.93 13278 -13008 -13008 0.64388 0.54632 0.33156 21688 2024-05-07 20:51:31,308 INFO [main.py:798]
{rank 0/64} MD step = 19700 step time: 00:00:00.395191 Performance: 36.441 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 20:51:37,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19700 3940 119.74 -91.861 13124 -13216 -13216 0.64749 0.54855 0.33252 21737 2024-05-07 20:52:16,745 INFO [main.py:798]
{rank 0/64} MD step = 19800 step time: 00:00:00.348240 Performance: 36.449 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-07 20:52:23,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19800 3960 119.34 -183.94 13079 -13263 -13263 0.65028 0.55093 0.33518 21806 2024-05-07 20:53:03,107 INFO [main.py:798]
{rank 0/64} MD step = 19900 step time: 00:00:00.360240 Performance: 36.453 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 20:53:08,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19900 3980 119.98 -97.89 13150 -13248 -13248 0.6535 0.55354 0.3377 21892 2024-05-07 20:53:50,770 INFO [main.py:798]
{rank 0/64} MD step = 20000 step time: 00:00:00.367191 Performance: 36.452 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-07 20:53:56,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 4000 120.66 62.351 13225 -13162 -13162 0.65754 0.55489 0.33931 21946 2024-05-07 20:54:37,517 INFO [main.py:798]
{rank 0/64} MD step = 20100 step time: 00:00:00.408297 Performance: 36.455 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 20:54:43,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20100 4020 120.14 124.53 13167 -13043 -13043 0.66133 0.55771 0.34068 22001 2024-05-07 20:55:23,361 INFO [main.py:798]
{rank 0/64} MD step = 20200 step time: 00:00:00.395954 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 20:55:30,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20200 4040 121.03 287.18 13265 -12978 -12978 0.66549 0.55973 0.34446 22109 2024-05-07 20:56:08,226 INFO [main.py:798]
{rank 0/64} MD step = 20300 step time: 00:00:00.431273 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 20:56:13,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20300 4060 119.42 118.43 13089 -12971 -12971 0.66823 0.56357 0.346 22192 2024-05-07 20:56:54,279 INFO [main.py:798]
{rank 0/64} MD step = 20400 step time: 00:00:00.367638 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 20:57:00,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20400 4080 118.46 94.203 12984 -12890 -12890 0.67276 0.56597 0.34825 22262 2024-05-07 20:57:39,883 INFO [main.py:798]
{rank 0/64} MD step = 20500 step time: 00:00:00.355269 Performance: 36.482 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 20:57:46,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 4100 121.36 209.08 13301 -13092 -13092 0.67598 0.56877 0.35059 22335 2024-05-07 20:58:27,013 INFO [main.py:798]
{rank 0/64} MD step = 20600 step time: 00:00:00.429316 Performance: 36.483 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 20:58:33,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20600 4120 120.56 157.23 13213 -13056 -13056 0.67947 0.57191 0.35286 22412 2024-05-07 20:59:14,187 INFO [main.py:798]
{rank 0/64} MD step = 20700 step time: 00:00:00.428408 Performance: 36.483 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 20:59:20,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20700 4140 118.75 76.418 13016 -12939 -12939 0.68312 0.57253 0.35516 22465 2024-05-07 20:59:59,470 INFO [main.py:798]
{rank 0/64} MD step = 20800 step time: 00:00:00.424013 Performance: 36.491 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 21:00:06,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20800 4160 118.47 90.516 12985 -12894 -12894 0.68457 0.57489 0.35902 22573 2024-05-07 21:00:44,400 INFO [main.py:798]
{rank 0/64} MD step = 20900 step time: 00:00:00.376507 Performance: 36.500 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 21:00:50,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 4180 119.18 196.14 13062 -12866 -12866 0.68834 0.57649 0.36059 22637 2024-05-07 21:01:30,770 INFO [main.py:798]
{rank 0/64} MD step = 21000 step time: 00:00:00.366407 Performance: 36.504 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-07 21:01:37,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 4200 120.99 448.21 13260 -12812 -12812 0.69219 0.58053 0.36238 22701 2024-05-07 21:02:16,728 INFO [main.py:798]
{rank 0/64} MD step = 21100 step time: 00:00:00.389445 Performance: 36.509 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 21:02:25,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21100 4220 120.39 427.87 13195 -12767 -12767 0.69678 0.58281 0.36474 22755 2024-05-07 21:03:06,369 INFO [main.py:798]
{rank 0/64} MD step = 21200 step time: 00:00:00.372475 Performance: 36.500 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 21:03:12,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21200 4240 120.64 491.43 13223 -12731 -12731 0.7005 0.58628 0.36699 22813 2024-05-07 21:03:53,009 INFO [main.py:798]
{rank 0/64} MD step = 21300 step time: 00:00:00.434667 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-07 21:04:02,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21300 4260 121.26 451.03 13291 -12840 -12840 0.70419 0.58948 0.36808 22850 2024-05-07 21:04:38,885 INFO [main.py:798]
{rank 0/64} MD step = 21400 step time: 00:00:00.454043 Performance: 36.508 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 21:05:05,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21400 4280 120.61 439.81 13219 -12780 -12780 0.70751 0.59478 0.36962 22886 2024-05-07 21:05:44,339 INFO [main.py:798]
{rank 0/64} MD step = 21500 step time: 00:00:00.398280 Performance: 36.443 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 21:05:54,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 4300 120.93 630.96 13254 -12623 -12623 0.71275 0.60156 0.3725 22970 2024-05-07 21:06:34,625 INFO [main.py:798]
{rank 0/64} MD step = 21600 step time: 00:00:00.415264 Performance: 36.433 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 21:06:41,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21600 4320 119.87 483.88 13138 -12654 -12654 0.71539 0.6034 0.37492 23036 2024-05-07 21:07:19,777 INFO [main.py:798]
{rank 0/64} MD step = 21700 step time: 00:00:00.426675 Performance: 36.441 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 21:07:33,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21700 4340 119.82 513.25 13132 -12619 -12619 0.72153 0.60811 0.37842 23122 2024-05-07 21:08:12,768 INFO [main.py:798]
{rank 0/64} MD step = 21800 step time: 00:00:00.393971 Performance: 36.421 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 21:08:19,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21800 4360 121.43 472.69 13309 -12837 -12837 0.72414 0.61108 0.37899 23171 2024-05-07 21:08:58,879 INFO [main.py:798]
{rank 0/64} MD step = 21900 step time: 00:00:00.372361 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 21:09:04,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21900 4380 119.9 241.35 13141 -12899 -12899 0.72814 0.61314 0.38353 23221 2024-05-07 21:09:44,125 INFO [main.py:798]
{rank 0/64} MD step = 22000 step time: 00:00:00.394885 Performance: 36.434 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 21:09:51,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 4400 121.33 642.45 13297 -12655 -12655 0.73227 0.61798 0.38632 23326 2024-05-07 21:10:31,234 INFO [main.py:798]
{rank 0/64} MD step = 22100 step time: 00:00:00.416651 Performance: 36.435 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 21:10:44,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22100 4420 119.06 241.3 13049 -12808 -12808 0.73924 0.62205 0.38995 23393 2024-05-07 21:11:23,993 INFO [main.py:798]
{rank 0/64} MD step = 22200 step time: 00:00:00.395121 Performance: 36.416 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-07 21:11:29,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22200 4440 121.72 636.22 13340 -12704 -12704 0.74324 0.62703 0.39201 23438 2024-05-07 21:12:09,767 INFO [main.py:798]
{rank 0/64} MD step = 22300 step time: 00:00:00.402992 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 21:12:14,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22300 4460 118.69 384.29 13009 -12624 -12624 0.74686 0.63244 0.39235 23508 2024-05-07 21:12:54,914 INFO [main.py:798]
{rank 0/64} MD step = 22400 step time: 00:00:00.429011 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 21:13:02,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22400 4480 121.47 634 13313 -12679 -12679 0.75048 0.63543 0.39492 23550 2024-05-07 21:13:40,667 INFO [main.py:798]
{rank 0/64} MD step = 22500 step time: 00:00:00.378204 Performance: 36.436 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 21:13:47,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 4500 118.38 490.75 12974 -12484 -12484 0.75669 0.64096 0.39865 23616 2024-05-07 21:14:26,839 INFO [main.py:798]
{rank 0/64} MD step = 22600 step time: 00:00:00.398442 Performance: 36.440 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 21:14:35,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22600 4520 119.28 658.34 13073 -12415 -12415 0.76098 0.64472 0.39911 23694 2024-05-07 21:15:15,246 INFO [main.py:798]
{rank 0/64} MD step = 22700 step time: 00:00:00.379549 Performance: 36.437 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 21:15:21,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22700 4540 120.78 569.74 13238 -12668 -12668 0.76509 0.65154 0.40027 23711 2024-05-07 21:16:00,355 INFO [main.py:798]
{rank 0/64} MD step = 22800 step time: 00:00:00.431747 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 21:16:12,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22800 4560 119.77 411.63 13127 -12715 -12715 0.76858 0.65583 0.40397 23783 2024-05-07 21:16:52,189 INFO [main.py:798]
{rank 0/64} MD step = 22900 step time: 00:00:00.416347 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 21:17:00,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22900 4580 120.73 574.63 13232 -12658 -12658 0.77273 0.66085 0.40646 23827 2024-05-07 21:17:40,036 INFO [main.py:798]
{rank 0/64} MD step = 23000 step time: 00:00:00.471315 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 21:17:48,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 4600 119.46 505.78 13093 -12587 -12587 0.77635 0.66578 0.40884 23871 2024-05-07 21:18:25,539 INFO [main.py:798]
{rank 0/64} MD step = 23100 step time: 00:00:00.392146 Performance: 36.435 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 21:18:31,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23100 4620 119.35 460.83 13081 -12620 -12620 0.78084 0.67053 0.41183 23943 2024-05-07 21:19:10,962 INFO [main.py:798]
{rank 0/64} MD step = 23200 step time: 00:00:00.433048 Performance: 36.441 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 21:19:17,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23200 4640 120.46 520.84 13203 -12682 -12682 0.78581 0.67604 0.41355 24032 2024-05-07 21:19:57,380 INFO [main.py:798]
{rank 0/64} MD step = 23300 step time: 00:00:00.415680 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 21:20:03,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23300 4660 121.03 707.4 13265 -12557 -12557 0.79043 0.68061 0.41648 24079 2024-05-07 21:20:42,201 INFO [main.py:798]
{rank 0/64} MD step = 23400 step time: 00:00:00.413489 Performance: 36.453 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 21:20:48,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23400 4680 121.83 867.29 13353 -12485 -12485 0.79418 0.68453 0.42067 24143 2024-05-07 21:21:27,327 INFO [main.py:798]
{rank 0/64} MD step = 23500 step time: 00:00:00.396886 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 21:21:33,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 4700 120.23 653.33 13177 -12524 -12524 0.79911 0.69002 0.42284 24225 2024-05-07 21:22:13,512 INFO [main.py:798]
{rank 0/64} MD step = 23600 step time: 00:00:00.404667 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-07 21:22:19,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23600 4720 118.61 519.85 13000 -12480 -12480 0.80304 0.69373 0.42597 24276 2024-05-07 21:22:58,570 INFO [main.py:798]
{rank 0/64} MD step = 23700 step time: 00:00:00.358581 Performance: 36.472 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 21:23:03,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23700 4740 119.71 593.28 13120 -12527 -12527 0.80791 0.69925 0.43001 24335 2024-05-07 21:23:42,799 INFO [main.py:798]
{rank 0/64} MD step = 23800 step time: 00:00:00.335067 Performance: 36.482 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 21:23:52,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23800 4760 121.24 423.76 13288 -12864 -12864 0.81193 0.70149 0.43189 24375 2024-05-07 21:24:31,940 INFO [main.py:798]
{rank 0/64} MD step = 23900 step time: 00:00:00.376264 Performance: 36.477 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 21:24:38,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23900 4780 119.78 403 13128 -12725 -12725 0.81618 0.70753 0.43362 24426 2024-05-07 21:25:16,128 INFO [main.py:798]
{rank 0/64} MD step = 24000 step time: 00:00:00.392729 Performance: 36.487 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 21:25:21,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 4800 118.08 106.72 12942 -12835 -12835 0.82101 0.71084 0.435 24507 2024-05-07 21:26:00,782 INFO [main.py:798]
{rank 0/64} MD step = 24100 step time: 00:00:00.440971 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 21:26:09,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24100 4820 121.32 786.81 13297 -12510 -12510 0.82548 0.71484 0.43608 24596 2024-05-07 21:26:48,735 INFO [main.py:798]
{rank 0/64} MD step = 24200 step time: 00:00:00.426540 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 21:26:58,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 4840 120.97 792.52 13259 -12466 -12466 0.82896 0.71932 0.43806 24634 2024-05-07 21:27:37,252 INFO [main.py:798]
{rank 0/64} MD step = 24300 step time: 00:00:00.443183 Performance: 36.490 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 21:27:44,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24300 4860 119.32 426.48 13077 -12651 -12651 0.83195 0.72383 0.44014 24709 2024-05-07 21:28:23,841 INFO [main.py:798]
{rank 0/64} MD step = 24400 step time: 00:00:00.394986 Performance: 36.492 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 21:28:38,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24400 4880 120.81 712.06 13241 -12529 -12529 0.83422 0.72943 0.44373 24783 2024-05-07 21:29:17,016 INFO [main.py:798]
{rank 0/64} MD step = 24500 step time: 00:00:00.402246 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 21:29:23,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 4900 119.64 555.17 13113 -12558 -12558 0.83826 0.73443 0.44648 24839 2024-05-07 21:30:02,185 INFO [main.py:798]
{rank 0/64} MD step = 24600 step time: 00:00:00.406136 Performance: 36.481 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-07 21:30:08,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24600 4920 120.06 640.27 13158 -12518 -12518 0.8423 0.73989 0.44945 24887 2024-05-07 21:30:47,641 INFO [main.py:798]
{rank 0/64} MD step = 24700 step time: 00:00:00.390652 Performance: 36.487 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 21:30:52,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24700 4940 119.37 595.06 13084 -12489 -12489 0.8479 0.74432 0.45281 24964 2024-05-07 21:31:33,191 INFO [main.py:798]
{rank 0/64} MD step = 24800 step time: 00:00:00.400462 Performance: 36.492 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 21:31:39,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24800 4960 119.14 702.14 13058 -12356 -12356 0.85231 0.74753 0.45538 25045 2024-05-07 21:32:18,505 INFO [main.py:798]
{rank 0/64} MD step = 24900 step time: 00:00:00.418015 Performance: 36.499 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 21:32:25,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24900 4980 123.68 989.72 13556 -12566 -12566 0.85472 0.75221 0.45896 25073 2024-05-07 21:33:03,508 INFO [main.py:798]
{rank 0/64} MD step = 25000 step time: 00:00:00.370423 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 21:33:10,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 5000 120.76 747.88 13236 -12488 -12488 0.8591 0.75669 0.46062 25153 2024-05-07 21:33:48,551 INFO [main.py:798]
{rank 0/64} MD step = 25100 step time: 00:00:00.400551 Performance: 36.513 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 21:33:55,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25100 5020 119.28 719.48 13073 -12353 -12353 0.86312 0.76016 0.46124 25206 2024-05-07 21:34:35,078 INFO [main.py:798]
{rank 0/64} MD step = 25200 step time: 00:00:00.419378 Performance: 36.515 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 21:34:42,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25200 5040 121.01 653.12 13263 -12610 -12610 0.86498 0.76781 0.46443 25271 2024-05-07 21:35:22,528 INFO [main.py:798]
{rank 0/64} MD step = 25300 step time: 00:00:00.452400 Performance: 36.515 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 21:35:29,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25300 5060 121.61 922.83 13329 -12406 -12406 0.86805 0.77473 0.46507 25337 2024-05-07 21:36:08,683 INFO [main.py:798]
{rank 0/64} MD step = 25400 step time: 00:00:00.414330 Performance: 36.519 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 21:36:14,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25400 5080 119.55 683.79 13102 -12419 -12419 0.87196 0.77837 0.47021 25388 2024-05-07 21:36:54,020 INFO [main.py:798]
{rank 0/64} MD step = 25500 step time: 00:00:00.396274 Performance: 36.525 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-07 21:37:02,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 5100 118.74 511.89 13014 -12502 -12502 0.87529 0.78263 0.4725 25430 2024-05-07 21:37:42,127 INFO [main.py:798]
{rank 0/64} MD step = 25600 step time: 00:00:00.384930 Performance: 36.522 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-07 21:37:47,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25600 5120 117.79 520.06 12910 -12390 -12390 0.87889 0.78822 0.47313 25497 2024-05-07 21:38:28,092 INFO [main.py:798]
{rank 0/64} MD step = 25700 step time: 00:00:00.400949 Performance: 36.526 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-07 21:38:35,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25700 5140 121.65 893.05 13333 -12440 -12440 0.88314 0.79119 0.47608 25523 2024-05-07 21:39:12,337 INFO [main.py:798]
{rank 0/64} MD step = 25800 step time: 00:00:00.403668 Performance: 36.535 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-07 21:39:17,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 5160 118.89 620.73 13030 -12410 -12410 0.88831 0.79637 0.47833 25607 2024-05-07 21:39:57,314 INFO [main.py:798]
{rank 0/64} MD step = 25900 step time: 00:00:00.412805 Performance: 36.542 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 21:40:01,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25900 5180 120.87 948.77 13247 -12299 -12299 0.8926 0.80098 0.48154 25664 2024-05-07 21:40:41,629 INFO [main.py:798]
{rank 0/64} MD step = 26000 step time: 00:00:00.430007 Performance: 36.551 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 21:40:47,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 119.18 733.55 13063 -12329 -12329 0.89761 0.80672 0.48479 25735 2024-05-07 21:41:25,788 INFO [main.py:798]
{rank 0/64} MD step = 26100 step time: 00:00:00.355850 Performance: 36.560 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 21:41:32,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26100 5220 120.07 762.82 13160 -12397 -12397 0.90108 0.81033 0.48677 25777 2024-05-07 21:42:11,115 INFO [main.py:798]
{rank 0/64} MD step = 26200 step time: 00:00:00.338285 Performance: 36.566 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 21:42:15,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26200 5240 120.68 1024.8 13227 -12202 -12202 0.90325 0.81633 0.48757 25840 2024-05-07 21:42:57,887 INFO [main.py:798]
{rank 0/64} MD step = 26300 step time: 00:00:00.372178 Performance: 36.568 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 21:43:04,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26300 5260 119.86 903.09 13137 -12234 -12234 0.90744 0.81928 0.4901 25856 2024-05-07 21:43:44,187 INFO [main.py:798]
{rank 0/64} MD step = 26400 step time: 00:00:00.355404 Performance: 36.570 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 21:43:52,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26400 5280 120.96 1064.8 13258 -12193 -12193 0.91135 0.8242 0.49201 25922 2024-05-07 21:44:33,528 INFO [main.py:798]
{rank 0/64} MD step = 26500 step time: 00:00:00.371088 Performance: 36.564 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 21:44:39,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 121.22 901.56 13286 -12384 -12384 0.9165 0.82697 0.49441 25939 2024-05-07 21:45:21,347 INFO [main.py:798]
{rank 0/64} MD step = 26600 step time: 00:00:00.368828 Performance: 36.563 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 21:45:27,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26600 5320 120.38 877.36 13194 -12316 -12316 0.91826 0.83151 0.49563 26010 2024-05-07 21:46:05,763 INFO [main.py:798]
{rank 0/64} MD step = 26700 step time: 00:00:00.420739 Performance: 36.571 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 21:46:13,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 5340 119.92 892.21 13143 -12251 -12251 0.92097 0.83677 0.4993 26083 2024-05-07 21:46:53,597 INFO [main.py:798]
{rank 0/64} MD step = 26800 step time: 00:00:00.396752 Performance: 36.569 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 21:46:59,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 5360 119.26 935.24 13071 -12135 -12135 0.92359 0.84096 0.50199 26153 2024-05-07 21:47:40,134 INFO [main.py:798]
{rank 0/64} MD step = 26900 step time: 00:00:00.366171 Performance: 36.571 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 21:47:45,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26900 5380 119.98 878.71 13150 -12272 -12272 0.92729 0.8477 0.50408 26191 2024-05-07 21:48:26,726 INFO [main.py:798]
{rank 0/64} MD step = 27000 step time: 00:00:00.353867 Performance: 36.573 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 21:48:32,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 5400 120.29 789.73 13184 -12394 -12394 0.93047 0.85411 0.50845 26220 2024-05-07 21:49:13,563 INFO [main.py:798]
{rank 0/64} MD step = 27100 step time: 00:00:00.366013 Performance: 36.574 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 21:49:18,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27100 5420 118.73 771.53 13013 -12242 -12242 0.93443 0.85855 0.51127 26293 2024-05-07 21:49:59,354 INFO [main.py:798]
{rank 0/64} MD step = 27200 step time: 00:00:00.395570 Performance: 36.578 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 21:50:05,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27200 5440 119.16 954.8 13060 -12105 -12105 0.93722 0.8638 0.51319 26371 2024-05-07 21:50:45,257 INFO [main.py:798]
{rank 0/64} MD step = 27300 step time: 00:00:00.411704 Performance: 36.582 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 21:50:50,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27300 5460 119.05 920.81 13048 -12127 -12127 0.94139 0.86797 0.51512 26461 2024-05-07 21:51:30,922 INFO [main.py:798]
{rank 0/64} MD step = 27400 step time: 00:00:00.401131 Performance: 36.587 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 21:51:39,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27400 5480 121.18 1102 13281 -12179 -12179 0.94697 0.87232 0.51534 26488 2024-05-07 21:52:19,097 INFO [main.py:798]
{rank 0/64} MD step = 27500 step time: 00:00:00.436663 Performance: 36.584 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 21:52:26,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 121.08 1121.6 13271 -12149 -12149 0.95196 0.87696 0.51849 26570 2024-05-07 21:53:06,419 INFO [main.py:798]
{rank 0/64} MD step = 27600 step time: 00:00:00.406896 Performance: 36.584 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 21:53:11,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27600 5520 119.9 917.48 13142 -12224 -12224 0.95382 0.88091 0.51991 26617 2024-05-07 21:53:53,456 INFO [main.py:798]
{rank 0/64} MD step = 27700 step time: 00:00:00.366977 Performance: 36.584 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 21:53:59,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27700 5540 120.51 1156.5 13208 -12052 -12052 0.95626 0.88588 0.5222 26659 2024-05-07 21:54:38,469 INFO [main.py:798]
{rank 0/64} MD step = 27800 step time: 00:00:00.401185 Performance: 36.591 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 21:54:45,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27800 5560 118.76 968.5 13017 -12048 -12048 0.96053 0.8905 0.52456 26747 2024-05-07 21:55:25,607 INFO [main.py:798]
{rank 0/64} MD step = 27900 step time: 00:00:00.415833 Performance: 36.591 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 21:55:32,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27900 5580 119.91 1020.5 13142 -12122 -12122 0.96436 0.89542 0.52797 26795 2024-05-07 21:56:13,694 INFO [main.py:798]
{rank 0/64} MD step = 28000 step time: 00:00:00.439704 Performance: 36.588 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 21:56:21,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 5600 119.8 1026.4 13131 -12104 -12104 0.96767 0.90324 0.53027 26844 2024-05-07 21:57:02,340 INFO [main.py:798]
{rank 0/64} MD step = 28100 step time: 00:00:00.370300 Performance: 36.585 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 21:57:15,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28100 5620 118.08 794.88 12941 -12147 -12147 0.9724 0.90892 0.53259 26889 2024-05-07 21:57:55,527 INFO [main.py:798]
{rank 0/64} MD step = 28200 step time: 00:00:00.382533 Performance: 36.568 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 21:58:02,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28200 5640 119.41 925.73 13087 -12161 -12161 0.97625 0.91345 0.53447 26962 2024-05-07 21:58:40,494 INFO [main.py:798]
{rank 0/64} MD step = 28300 step time: 00:00:00.377734 Performance: 36.574 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 21:58:44,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28300 5660 119.99 933.95 13151 -12217 -12217 0.9799 0.9175 0.53719 27017 2024-05-07 21:59:26,047 INFO [main.py:798]
{rank 0/64} MD step = 28400 step time: 00:00:00.400103 Performance: 36.579 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 21:59:34,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28400 5680 120.44 1352.8 13201 -11848 -11848 0.98505 0.92251 0.53923 27069 2024-05-07 22:00:10,727 INFO [main.py:798]
{rank 0/64} MD step = 28500 step time: 00:00:00.397424 Performance: 36.586 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 22:00:20,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 5700 121.1 958.26 13273 -12314 -12314 0.98933 0.92763 0.54202 27124 2024-05-07 22:01:00,208 INFO [main.py:798]
{rank 0/64} MD step = 28600 step time: 00:00:00.410146 Performance: 36.580 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 22:01:04,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28600 5720 118.97 716.6 13039 -12322 -12322 0.99263 0.93291 0.54502 27172 2024-05-07 22:01:45,509 INFO [main.py:798]
{rank 0/64} MD step = 28700 step time: 00:00:00.488415 Performance: 36.585 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 22:01:52,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28700 5740 120.04 1037.5 13156 -12119 -12119 0.99596 0.93685 0.54754 27256 2024-05-07 22:02:31,961 INFO [main.py:798]
{rank 0/64} MD step = 28800 step time: 00:00:00.418534 Performance: 36.587 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 22:02:39,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28800 5760 119.87 977.76 13138 -12160 -12160 0.99882 0.94153 0.55036 27264 2024-05-07 22:03:18,604 INFO [main.py:798]
{rank 0/64} MD step = 28900 step time: 00:00:00.352824 Performance: 36.589 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 22:03:25,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28900 5780 120.42 1059.4 13198 -12139 -12139 1.0023 0.94649 0.55394 27349 2024-05-07 22:04:05,909 INFO [main.py:798]
{rank 0/64} MD step = 29000 step time: 00:00:00.432079 Performance: 36.589 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 22:04:12,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 5800 119.83 918.5 13134 -12215 -12215 1.007 0.95052 0.55639 27393 2024-05-07 22:04:51,847 INFO [main.py:798]
{rank 0/64} MD step = 29100 step time: 00:00:00.405448 Performance: 36.592 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 22:04:59,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29100 5820 122.43 1200.3 13418 -12218 -12218 1.0119 0.95476 0.55858 27481 2024-05-07 22:05:39,506 INFO [main.py:798]
{rank 0/64} MD step = 29200 step time: 00:00:00.453320 Performance: 36.591 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 22:05:43,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 5840 120.3 981.96 13185 -12203 -12203 1.0166 0.96032 0.56129 27545 2024-05-07 22:06:25,978 INFO [main.py:798]
{rank 0/64} MD step = 29300 step time: 00:00:00.415392 Performance: 36.593 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 22:06:32,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 5860 119.09 998.04 13052 -12054 -12054 1.0224 0.9647 0.56232 27581 2024-05-07 22:07:11,186 INFO [main.py:798]
{rank 0/64} MD step = 29400 step time: 00:00:00.407989 Performance: 36.598 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 22:07:16,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29400 5880 118.95 904.67 13037 -12132 -12132 1.0248 0.97103 0.56499 27652 2024-05-07 22:07:57,979 INFO [main.py:798]
{rank 0/64} MD step = 29500 step time: 00:00:00.406678 Performance: 36.599 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 22:08:05,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 5900 119.91 1029.3 13142 -12113 -12113 1.0289 0.97569 0.56738 27734 2024-05-07 22:08:44,457 INFO [main.py:798]
{rank 0/64} MD step = 29600 step time: 00:00:00.399837 Performance: 36.601 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 22:08:51,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29600 5920 120.1 922.24 13163 -12241 -12241 1.0313 0.9789 0.56801 27741 2024-05-07 22:09:30,610 INFO [main.py:798]
{rank 0/64} MD step = 29700 step time: 00:00:00.404118 Performance: 36.604 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 22:09:35,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29700 5940 120.16 804.02 13169 -12365 -12365 1.0375 0.98211 0.56746 27783 2024-05-07 22:10:16,986 INFO [main.py:798]
{rank 0/64} MD step = 29800 step time: 00:00:00.393488 Performance: 36.606 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 22:10:22,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29800 5960 119.05 907.79 13048 -12140 -12140 1.0406 0.9883 0.57028 27860 2024-05-07 22:11:01,764 INFO [main.py:798]
{rank 0/64} MD step = 29900 step time: 00:00:00.411194 Performance: 36.612 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-07 22:11:08,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29900 5980 119.73 866.95 13123 -12256 -12256 1.0433 0.99246 0.57196 27912 2024-05-07 22:11:46,231 INFO [main.py:798]
{rank 0/64} MD step = 30000 step time: 00:00:00.398693 Performance: 36.619 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 22:11:53,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 6000 119.74 985.48 13123 -12138 -12138 1.0466 0.9967 0.57384 27966 2024-05-07 22:12:32,635 INFO [main.py:798]
{rank 0/64} MD step = 30100 step time: 00:00:00.379389 Performance: 36.622 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 22:12:38,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30100 6020 119.83 890.73 13134 -12243 -12243 1.0514 1.0008 0.57508 28032 2024-05-07 22:13:18,934 INFO [main.py:798]
{rank 0/64} MD step = 30200 step time: 00:00:00.397665 Performance: 36.624 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 22:13:24,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30200 6040 121.03 1133.8 13265 -12131 -12131 1.0559 1.0074 0.57685 28094 2024-05-07 22:14:04,685 INFO [main.py:798]
{rank 0/64} MD step = 30300 step time: 00:00:00.374798 Performance: 36.627 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 22:14:10,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30300 6060 118.47 675.2 12985 -12309 -12309 1.0598 1.0126 0.58047 28138 2024-05-07 22:14:50,986 INFO [main.py:798]
{rank 0/64} MD step = 30400 step time: 00:00:00.364914 Performance: 36.630 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 22:14:57,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30400 6080 120.07 1028.6 13160 -12132 -12132 1.0614 1.0191 0.58279 28183 2024-05-07 22:15:37,158 INFO [main.py:798]
{rank 0/64} MD step = 30500 step time: 00:00:00.338565 Performance: 36.632 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 22:15:44,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 120.31 1033.2 13186 -12153 -12153 1.0652 1.0248 0.58561 28275 2024-05-07 22:16:23,466 INFO [main.py:798]
{rank 0/64} MD step = 30600 step time: 00:00:00.425934 Performance: 36.634 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 22:16:32,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30600 6120 121.38 1050.8 13303 -12252 -12252 1.0722 1.0316 0.58929 28313 2024-05-07 22:17:11,355 INFO [main.py:798]
{rank 0/64} MD step = 30700 step time: 00:00:00.401684 Performance: 36.633 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 22:17:20,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30700 6140 118.52 740.6 12990 -12249 -12249 1.0763 1.0376 0.59148 28380 2024-05-07 22:18:00,611 INFO [main.py:798]
{rank 0/64} MD step = 30800 step time: 00:00:00.439273 Performance: 36.627 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 22:18:07,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30800 6160 120.32 939.41 13187 -12248 -12248 1.0804 1.0418 0.59537 28432 2024-05-07 22:18:46,594 INFO [main.py:798]
{rank 0/64} MD step = 30900 step time: 00:00:00.409660 Performance: 36.630 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 22:18:52,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30900 6180 120.09 768.6 13162 -12393 -12393 1.0846 1.0472 0.59798 28460 2024-05-07 22:19:32,135 INFO [main.py:798]
{rank 0/64} MD step = 31000 step time: 00:00:00.368419 Performance: 36.634 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 22:19:39,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 6200 121.58 861.85 13326 -12464 -12464 1.0886 1.0512 0.60016 28515 2024-05-07 22:20:18,254 INFO [main.py:798]
{rank 0/64} MD step = 31100 step time: 00:00:00.421734 Performance: 36.637 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 22:20:24,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31100 6220 119.29 794.21 13074 -12280 -12280 1.0923 1.0563 0.60222 28564 2024-05-07 22:21:03,492 INFO [main.py:798]
{rank 0/64} MD step = 31200 step time: 00:00:00.404247 Performance: 36.642 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 22:21:09,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31200 6240 120.18 966.9 13172 -12205 -12205 1.0957 1.0637 0.60407 28611 2024-05-07 22:21:49,545 INFO [main.py:798]
{rank 0/64} MD step = 31300 step time: 00:00:00.432262 Performance: 36.645 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 22:21:56,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31300 6260 119.09 691.96 13053 -12361 -12361 1.1001 1.0699 0.60478 28663 2024-05-07 22:22:34,356 INFO [main.py:798]
{rank 0/64} MD step = 31400 step time: 00:00:00.416123 Performance: 36.650 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 22:22:40,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31400 6280 121.09 1002.4 13272 -12270 -12270 1.1044 1.074 0.60806 28712 2024-05-07 22:23:19,271 INFO [main.py:798]
{rank 0/64} MD step = 31500 step time: 00:00:00.417624 Performance: 36.656 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 22:23:27,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 6300 118.41 715.84 12978 -12262 -12262 1.1082 1.0781 0.61049 28782 2024-05-07 22:24:04,417 INFO [main.py:798]
{rank 0/64} MD step = 31600 step time: 00:00:00.345030 Performance: 36.661 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-07 22:24:10,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31600 6320 120.79 797.79 13239 -12441 -12441 1.1121 1.0821 0.61432 28834 2024-05-07 22:24:46,845 INFO [main.py:798]
{rank 0/64} MD step = 31700 step time: 00:00:00.372330 Performance: 36.672 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-07 22:24:51,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 6340 121.34 1150.5 13299 -12148 -12148 1.1175 1.0855 0.61664 28884 2024-05-07 22:25:32,562 INFO [main.py:798]
{rank 0/64} MD step = 31800 step time: 00:00:00.370940 Performance: 36.676 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-07 22:25:36,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31800 6360 119.49 1004.7 13096 -12092 -12092 1.1218 1.0908 0.62015 28951 2024-05-07 22:26:16,463 INFO [main.py:798]
{rank 0/64} MD step = 31900 step time: 00:00:00.383833 Performance: 36.684 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:26:22,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31900 6380 119.76 1109.8 13125 -12016 -12016 1.1264 1.0961 0.62392 29018 2024-05-07 22:27:02,965 INFO [main.py:798]
{rank 0/64} MD step = 32000 step time: 00:00:00.393464 Performance: 36.685 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:27:09,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 6400 121.67 999.09 13335 -12336 -12336 1.1299 1.1026 0.62746 29036 2024-05-07 22:27:49,597 INFO [main.py:798]
{rank 0/64} MD step = 32100 step time: 00:00:00.362597 Performance: 36.686 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:27:58,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32100 6420 119.98 903.84 13150 -12247 -12247 1.1327 1.1055 0.62824 29154 2024-05-07 22:28:36,822 INFO [main.py:798]
{rank 0/64} MD step = 32200 step time: 00:00:00.409835 Performance: 36.686 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:28:44,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32200 6440 120.09 884.85 13162 -12277 -12277 1.1366 1.1067 0.63009 29177 2024-05-07 22:29:23,544 INFO [main.py:798]
{rank 0/64} MD step = 32300 step time: 00:00:00.417189 Performance: 36.687 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:29:29,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32300 6460 120.04 829.41 13157 -12328 -12328 1.1402 1.1125 0.6339 29220 2024-05-07 22:30:08,899 INFO [main.py:798]
{rank 0/64} MD step = 32400 step time: 00:00:00.415469 Performance: 36.691 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:30:15,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32400 6480 120.48 961.29 13205 -12244 -12244 1.1447 1.117 0.63722 29292 2024-05-07 22:30:54,337 INFO [main.py:798]
{rank 0/64} MD step = 32500 step time: 00:00:00.366167 Performance: 36.695 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-07 22:30:59,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 6500 121.36 1107.2 13302 -12194 -12194 1.1486 1.1214 0.63813 29323 2024-05-07 22:31:39,339 INFO [main.py:798]
{rank 0/64} MD step = 32600 step time: 00:00:00.405436 Performance: 36.700 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-07 22:31:45,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32600 6520 119.5 1131.7 13098 -11966 -11966 1.1541 1.1262 0.64119 29402 2024-05-07 22:32:23,766 INFO [main.py:798]
{rank 0/64} MD step = 32700 step time: 00:00:00.392298 Performance: 36.706 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-07 22:32:28,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32700 6540 118.93 743.08 13035 -12292 -12292 1.1594 1.1324 0.64396 29439 2024-05-07 22:33:10,734 INFO [main.py:798]
{rank 0/64} MD step = 32800 step time: 00:00:00.404899 Performance: 36.707 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-07 22:33:25,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32800 6560 118.93 780.29 13034 -12254 -12254 1.1645 1.1366 0.64526 29501 2024-05-07 22:34:05,323 INFO [main.py:798]
{rank 0/64} MD step = 32900 step time: 00:00:00.412067 Performance: 36.689 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:34:11,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32900 6580 119.6 833.42 13108 -12275 -12275 1.1668 1.1407 0.64849 29562 2024-05-07 22:34:51,105 INFO [main.py:798]
{rank 0/64} MD step = 33000 step time: 00:00:00.422144 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:34:57,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 6600 120.13 911.08 13166 -12255 -12255 1.171 1.1429 0.65021 29649 2024-05-07 22:35:36,191 INFO [main.py:798]
{rank 0/64} MD step = 33100 step time: 00:00:00.414608 Performance: 36.697 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-07 22:35:41,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33100 6620 120.1 1006.9 13163 -12156 -12156 1.1767 1.1465 0.65268 29695 2024-05-07 22:36:22,545 INFO [main.py:798]
{rank 0/64} MD step = 33200 step time: 00:00:00.404313 Performance: 36.698 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-07 22:36:31,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33200 6640 118.73 868.32 13013 -12144 -12144 1.1799 1.1508 0.65409 29739 2024-05-07 22:37:09,872 INFO [main.py:798]
{rank 0/64} MD step = 33300 step time: 00:00:00.444040 Performance: 36.698 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-07 22:37:19,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33300 6660 118.94 952.51 13036 -12084 -12084 1.1844 1.155 0.65701 29825 2024-05-07 22:37:57,538 INFO [main.py:798]
{rank 0/64} MD step = 33400 step time: 00:00:00.446410 Performance: 36.697 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-07 22:38:06,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33400 6680 117.94 791.36 12926 -12135 -12135 1.1861 1.1584 0.65865 29833 2024-05-07 22:38:46,217 INFO [main.py:798]
{rank 0/64} MD step = 33500 step time: 00:00:00.437155 Performance: 36.693 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:38:55,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 6700 120.93 1117.8 13254 -12136 -12136 1.1897 1.1623 0.65943 29905 2024-05-07 22:39:35,468 INFO [main.py:798]
{rank 0/64} MD step = 33600 step time: 00:00:00.413121 Performance: 36.688 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:39:42,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33600 6720 119.23 835.93 13068 -12232 -12232 1.1932 1.1659 0.66082 29986 2024-05-07 22:40:21,829 INFO [main.py:798]
{rank 0/64} MD step = 33700 step time: 00:00:00.393933 Performance: 36.690 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:40:28,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 6740 120.31 930.74 13187 -12256 -12256 1.1989 1.1691 0.6638 30037 2024-05-07 22:41:07,763 INFO [main.py:798]
{rank 0/64} MD step = 33800 step time: 00:00:00.387693 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:41:18,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33800 6760 120.68 1106.4 13227 -12120 -12120 1.2042 1.1724 0.66775 30076 2024-05-07 22:41:57,977 INFO [main.py:798]
{rank 0/64} MD step = 33900 step time: 00:00:00.442420 Performance: 36.685 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:42:05,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33900 6780 119.22 830.91 13066 -12235 -12235 1.2073 1.1758 0.66958 30168 2024-05-07 22:42:42,984 INFO [main.py:798]
{rank 0/64} MD step = 34000 step time: 00:00:00.451276 Performance: 36.690 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:42:51,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 121.16 1192.6 13279 -12086 -12086 1.2123 1.1811 0.6712 30207 2024-05-07 22:43:30,815 INFO [main.py:798]
{rank 0/64} MD step = 34100 step time: 00:00:00.418999 Performance: 36.688 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:43:38,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34100 6820 121.36 1095.4 13301 -12206 -12206 1.2193 1.1838 0.67322 30268 2024-05-07 22:44:17,490 INFO [main.py:798]
{rank 0/64} MD step = 34200 step time: 00:00:00.418123 Performance: 36.689 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:44:25,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34200 6840 121.46 1082.7 13312 -12229 -12229 1.2245 1.187 0.67568 30305 2024-05-07 22:45:02,796 INFO [main.py:798]
{rank 0/64} MD step = 34300 step time: 00:00:00.348292 Performance: 36.693 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:45:10,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34300 6860 119.88 872.86 13138 -12266 -12266 1.2284 1.1897 0.6779 30337 2024-05-07 22:45:50,405 INFO [main.py:798]
{rank 0/64} MD step = 34400 step time: 00:00:00.388583 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:45:56,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34400 6880 118.78 733.75 13019 -12285 -12285 1.2325 1.1926 0.67758 30439 2024-05-07 22:46:37,233 INFO [main.py:798]
{rank 0/64} MD step = 34500 step time: 00:00:00.409652 Performance: 36.693 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:46:44,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 6900 119.32 963.31 13077 -12114 -12114 1.2351 1.1939 0.67883 30516 2024-05-07 22:47:25,919 INFO [main.py:798]
{rank 0/64} MD step = 34600 step time: 00:00:00.391128 Performance: 36.689 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:47:31,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34600 6920 120.08 881.97 13161 -12279 -12279 1.2382 1.1985 0.68176 30563 2024-05-07 22:48:11,102 INFO [main.py:798]
{rank 0/64} MD step = 34700 step time: 00:00:00.452673 Performance: 36.693 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:48:19,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34700 6940 118.9 742.66 13032 -12289 -12289 1.242 1.2003 0.68472 30627 2024-05-07 22:49:00,685 INFO [main.py:798]
{rank 0/64} MD step = 34800 step time: 00:00:00.459815 Performance: 36.688 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:49:09,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34800 6960 120.22 885.71 13176 -12290 -12290 1.2452 1.2061 0.68571 30688 2024-05-07 22:49:48,094 INFO [main.py:798]
{rank 0/64} MD step = 34900 step time: 00:00:00.404418 Performance: 36.687 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:49:56,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34900 6980 120.98 995.43 13260 -12265 -12265 1.2479 1.2104 0.68899 30761 2024-05-07 22:50:35,523 INFO [main.py:798]
{rank 0/64} MD step = 35000 step time: 00:00:00.393845 Performance: 36.686 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:50:45,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 120.54 1033.1 13212 -12178 -12178 1.2527 1.2161 0.69082 30812 2024-05-07 22:51:25,317 INFO [main.py:798]
{rank 0/64} MD step = 35100 step time: 00:00:00.406381 Performance: 36.680 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:51:32,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35100 7020 121.29 983.78 13294 -12310 -12310 1.2591 1.2197 0.69297 30869 2024-05-07 22:52:07,170 INFO [main.py:798]
{rank 0/64} MD step = 35200 step time: 00:00:00.418995 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:52:16,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 7040 120.53 780.63 13211 -12430 -12430 1.2626 1.2251 0.69554 30906 2024-05-07 22:52:55,432 INFO [main.py:798]
{rank 0/64} MD step = 35300 step time: 00:00:00.424562 Performance: 36.689 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:53:02,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35300 7060 119.71 757.95 13120 -12362 -12362 1.2669 1.2296 0.69695 30987 2024-05-07 22:53:42,111 INFO [main.py:798]
{rank 0/64} MD step = 35400 step time: 00:00:00.389051 Performance: 36.690 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:53:49,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35400 7080 119.91 832.33 13142 -12310 -12310 1.2723 1.2343 0.69871 31032 2024-05-07 22:54:27,975 INFO [main.py:798]
{rank 0/64} MD step = 35500 step time: 00:00:00.398713 Performance: 36.693 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:54:38,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 7100 121.27 884.74 13291 -12406 -12406 1.2759 1.2371 0.70089 31093 2024-05-07 22:55:17,111 INFO [main.py:798]
{rank 0/64} MD step = 35600 step time: 00:00:00.355342 Performance: 36.689 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 22:55:35,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35600 7120 118.48 424.1 12986 -12562 -12562 1.2807 1.2418 0.7024 31144 2024-05-07 22:56:13,164 INFO [main.py:798]
{rank 0/64} MD step = 35700 step time: 00:00:00.420239 Performance: 36.669 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-07 22:56:20,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35700 7140 120.58 661.33 13216 -12554 -12554 1.2853 1.2462 0.70462 31225 2024-05-07 22:57:03,789 INFO [main.py:798]
{rank 0/64} MD step = 35800 step time: 00:00:00.384226 Performance: 36.661 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-07 22:57:12,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35800 7160 119.02 618.99 13044 -12425 -12425 1.2884 1.249 0.70751 31312 2024-05-07 22:57:50,569 INFO [main.py:798]
{rank 0/64} MD step = 35900 step time: 00:00:00.418620 Performance: 36.662 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-07 22:58:00,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35900 7180 120.94 782.33 13255 -12473 -12473 1.2916 1.2546 0.71102 31366 2024-05-07 22:58:39,346 INFO [main.py:798]
{rank 0/64} MD step = 36000 step time: 00:00:00.395954 Performance: 36.659 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 22:58:48,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 7200 118.75 484.33 13015 -12531 -12531 1.2962 1.2583 0.71254 31401 2024-05-07 22:59:28,597 INFO [main.py:798]
{rank 0/64} MD step = 36100 step time: 00:00:00.418618 Performance: 36.654 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 22:59:36,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36100 7220 118.47 315.36 12985 -12670 -12670 1.3015 1.2641 0.71423 31459 2024-05-07 23:00:17,548 INFO [main.py:798]
{rank 0/64} MD step = 36200 step time: 00:00:00.374764 Performance: 36.650 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:00:25,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36200 7240 119.09 670.57 13052 -12381 -12381 1.3054 1.2669 0.71596 31532 2024-05-07 23:01:04,739 INFO [main.py:798]
{rank 0/64} MD step = 36300 step time: 00:00:00.408090 Performance: 36.650 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:01:10,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36300 7260 118.15 528.42 12950 -12421 -12421 1.3076 1.2702 0.71786 31580 2024-05-07 23:01:50,786 INFO [main.py:798]
{rank 0/64} MD step = 36400 step time: 00:00:00.415812 Performance: 36.653 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:01:57,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36400 7280 119.22 609.72 13066 -12457 -12457 1.3122 1.2739 0.72061 31632 2024-05-07 23:02:36,799 INFO [main.py:798]
{rank 0/64} MD step = 36500 step time: 00:00:00.432628 Performance: 36.655 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:02:43,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 7300 119.96 725.51 13148 -12422 -12422 1.317 1.2777 0.72132 31727 2024-05-07 23:03:23,774 INFO [main.py:798]
{rank 0/64} MD step = 36600 step time: 00:00:00.415216 Performance: 36.655 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:03:30,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36600 7320 120.85 762.27 13245 -12483 -12483 1.3216 1.282 0.72332 31774 2024-05-07 23:04:09,213 INFO [main.py:798]
{rank 0/64} MD step = 36700 step time: 00:00:00.410167 Performance: 36.659 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:04:16,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36700 7340 119.18 530.71 13063 -12532 -12532 1.3255 1.2872 0.7248 31819 2024-05-07 23:04:55,559 INFO [main.py:798]
{rank 0/64} MD step = 36800 step time: 00:00:00.423429 Performance: 36.661 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-07 23:05:03,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36800 7360 119.19 518.34 13063 -12545 -12545 1.3282 1.2928 0.72673 31887 2024-05-07 23:05:42,297 INFO [main.py:798]
{rank 0/64} MD step = 36900 step time: 00:00:00.393160 Performance: 36.661 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-07 23:05:51,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36900 7380 118.39 425.47 12976 -12550 -12550 1.3327 1.2974 0.72903 31897 2024-05-07 23:06:30,633 INFO [main.py:798]
{rank 0/64} MD step = 37000 step time: 00:00:00.393756 Performance: 36.659 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:06:42,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 7400 119.7 783.73 13119 -12335 -12335 1.3366 1.3016 0.73086 31974 2024-05-07 23:07:24,998 INFO [main.py:798]
{rank 0/64} MD step = 37100 step time: 00:00:00.401278 Performance: 36.644 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:07:32,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37100 7420 119.43 515.69 13090 -12574 -12574 1.3384 1.3081 0.73069 32023 2024-05-07 23:08:12,436 INFO [main.py:798]
{rank 0/64} MD step = 37200 step time: 00:00:00.407421 Performance: 36.643 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:08:20,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37200 7440 119.17 620.65 13061 -12441 -12441 1.3427 1.3118 0.73328 32071 2024-05-07 23:08:59,684 INFO [main.py:798]
{rank 0/64} MD step = 37300 step time: 00:00:00.377084 Performance: 36.643 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:09:05,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37300 7460 120.99 632.57 13261 -12628 -12628 1.3476 1.3164 0.73606 32122 2024-05-07 23:09:45,215 INFO [main.py:798]
{rank 0/64} MD step = 37400 step time: 00:00:00.441525 Performance: 36.646 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:09:53,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37400 7480 120.82 799.15 13242 -12443 -12443 1.3491 1.3206 0.73654 32205 2024-05-07 23:10:32,845 INFO [main.py:798]
{rank 0/64} MD step = 37500 step time: 00:00:00.399733 Performance: 36.645 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:10:43,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 7500 117.57 528.2 12886 -12358 -12358 1.35 1.3249 0.73819 32272 2024-05-07 23:11:24,046 INFO [main.py:798]
{rank 0/64} MD step = 37600 step time: 00:00:00.397707 Performance: 36.637 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 23:11:31,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37600 7520 119.36 583.86 13082 -12498 -12498 1.3551 1.3289 0.73807 32310 2024-05-07 23:12:13,044 INFO [main.py:798]
{rank 0/64} MD step = 37700 step time: 00:00:00.418514 Performance: 36.633 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 23:12:20,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37700 7540 121.22 950.88 13286 -12335 -12335 1.3585 1.3301 0.73955 32365 2024-05-07 23:13:01,499 INFO [main.py:798]
{rank 0/64} MD step = 37800 step time: 00:00:00.418274 Performance: 36.631 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 23:13:07,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37800 7560 119.87 654.11 13138 -12484 -12484 1.3624 1.3331 0.7441 32429 2024-05-07 23:13:45,646 INFO [main.py:798]
{rank 0/64} MD step = 37900 step time: 00:00:00.388758 Performance: 36.637 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 23:13:56,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37900 7580 119.01 593.96 13043 -12449 -12449 1.3674 1.339 0.74511 32499 2024-05-07 23:14:31,814 INFO [main.py:798]
{rank 0/64} MD step = 38000 step time: 00:00:00.421626 Performance: 36.639 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 23:14:37,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 119.77 585.26 13126 -12541 -12541 1.3725 1.3426 0.74668 32544 2024-05-07 23:15:15,297 INFO [main.py:798]
{rank 0/64} MD step = 38100 step time: 00:00:00.359432 Performance: 36.646 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:15:22,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38100 7620 120.47 737.04 13204 -12467 -12467 1.3773 1.347 0.74816 32617 2024-05-07 23:16:00,685 INFO [main.py:798]
{rank 0/64} MD step = 38200 step time: 00:00:00.389864 Performance: 36.650 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:16:13,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38200 7640 120.5 753.33 13207 -12454 -12454 1.3816 1.3507 0.7517 32722 2024-05-07 23:16:52,185 INFO [main.py:798]
{rank 0/64} MD step = 38300 step time: 00:00:00.414827 Performance: 36.641 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 23:16:58,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38300 7660 120.64 784.96 13222 -12437 -12437 1.3868 1.3542 0.75223 32776 2024-05-07 23:17:38,565 INFO [main.py:798]
{rank 0/64} MD step = 38400 step time: 00:00:00.403783 Performance: 36.643 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 23:17:50,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38400 7680 119.97 650.52 13149 -12499 -12499 1.3892 1.3589 0.75317 32813 2024-05-07 23:18:31,169 INFO [main.py:798]
{rank 0/64} MD step = 38500 step time: 00:00:00.415707 Performance: 36.632 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 23:18:41,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 121.69 1110.4 13337 -12226 -12226 1.3922 1.362 0.75581 32854 2024-05-07 23:19:20,260 INFO [main.py:798]
{rank 0/64} MD step = 38600 step time: 00:00:00.400296 Performance: 36.628 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 23:19:31,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38600 7720 120 646.69 13153 -12506 -12506 1.3951 1.3661 0.75916 32947 2024-05-07 23:20:12,200 INFO [main.py:798]
{rank 0/64} MD step = 38700 step time: 00:00:00.393416 Performance: 36.618 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 23:20:19,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38700 7740 119.14 643.14 13058 -12415 -12415 1.3995 1.3709 0.76328 33014 2024-05-07 23:21:00,174 INFO [main.py:798]
{rank 0/64} MD step = 38800 step time: 00:00:00.412970 Performance: 36.617 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 23:21:07,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38800 7760 119.23 667.64 13068 -12400 -12400 1.4062 1.3748 0.76484 33073 2024-05-07 23:21:46,623 INFO [main.py:798]
{rank 0/64} MD step = 38900 step time: 00:00:00.418396 Performance: 36.618 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 23:21:52,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38900 7780 122.08 885.09 13381 -12496 -12496 1.4107 1.3793 0.76633 33121 2024-05-07 23:22:32,466 INFO [main.py:798]
{rank 0/64} MD step = 39000 step time: 00:00:00.423622 Performance: 36.621 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 23:22:40,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 7800 118.79 473.85 13019 -12545 -12545 1.414 1.3819 0.76699 33162 2024-05-07 23:23:19,550 INFO [main.py:798]
{rank 0/64} MD step = 39100 step time: 00:00:00.385544 Performance: 36.621 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 23:23:27,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39100 7820 118.28 336.47 12964 -12627 -12627 1.4162 1.3863 0.76675 33244 2024-05-07 23:24:06,809 INFO [main.py:798]
{rank 0/64} MD step = 39200 step time: 00:00:00.424577 Performance: 36.621 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 23:24:17,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39200 7840 119.24 445.23 13069 -12623 -12623 1.4211 1.3915 0.76873 33319 2024-05-07 23:24:57,858 INFO [main.py:798]
{rank 0/64} MD step = 39300 step time: 00:00:00.419827 Performance: 36.613 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 23:25:12,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39300 7860 120.11 692.33 13164 -12472 -12472 1.4259 1.394 0.77011 33379 2024-05-07 23:25:52,422 INFO [main.py:798]
{rank 0/64} MD step = 39400 step time: 00:00:00.352562 Performance: 36.599 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:25:58,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39400 7880 119.81 435.25 13131 -12696 -12696 1.4279 1.3975 0.77121 33395 2024-05-07 23:26:38,407 INFO [main.py:798]
{rank 0/64} MD step = 39500 step time: 00:00:00.426898 Performance: 36.601 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:26:46,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 7900 121.19 743.25 13283 -12540 -12540 1.4332 1.4026 0.77402 33451 2024-05-07 23:27:26,147 INFO [main.py:798]
{rank 0/64} MD step = 39600 step time: 00:00:00.392714 Performance: 36.600 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:27:32,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39600 7920 118.58 578.72 12996 -12417 -12417 1.4358 1.4058 0.77696 33548 2024-05-07 23:28:11,210 INFO [main.py:798]
{rank 0/64} MD step = 39700 step time: 00:00:00.388700 Performance: 36.604 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:28:17,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39700 7940 119.86 823.02 13136 -12313 -12313 1.4386 1.4099 0.77829 33586 2024-05-07 23:28:56,484 INFO [main.py:798]
{rank 0/64} MD step = 39800 step time: 00:00:00.372168 Performance: 36.608 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-07 23:29:03,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39800 7960 119.36 711.91 13082 -12370 -12370 1.4441 1.4142 0.77969 33639 2024-05-07 23:29:45,711 INFO [main.py:798]
{rank 0/64} MD step = 39900 step time: 00:00:00.379864 Performance: 36.604 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:29:54,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39900 7980 119.45 576.54 13092 -12515 -12515 1.45 1.4197 0.7817 33664 2024-05-07 23:30:34,624 INFO [main.py:798]
{rank 0/64} MD step = 40000 step time: 00:00:00.394233 Performance: 36.601 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:30:41,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 8000 118.75 562.6 13015 -12453 -12453 1.4554 1.4233 0.78252 33713 2024-05-07 23:31:21,731 INFO [main.py:798]
{rank 0/64} MD step = 40100 step time: 00:00:00.372718 Performance: 36.601 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:31:27,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40100 8020 119.3 567.26 13075 -12508 -12508 1.4586 1.4274 0.7845 33733 2024-05-07 23:32:04,816 INFO [main.py:798]
{rank 0/64} MD step = 40200 step time: 00:00:00.359633 Performance: 36.609 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-07 23:32:26,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40200 8040 120.19 517.49 13173 -12655 -12655 1.4614 1.4309 0.78709 33828 2024-05-07 23:33:04,448 INFO [main.py:798]
{rank 0/64} MD step = 40300 step time: 00:00:00.395989 Performance: 36.585 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 23:33:09,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40300 8060 120.11 706.64 13164 -12458 -12458 1.4683 1.4337 0.78732 33866 2024-05-07 23:33:49,250 INFO [main.py:798]
{rank 0/64} MD step = 40400 step time: 00:00:00.391769 Performance: 36.590 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 23:33:54,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40400 8080 120.99 839.75 13261 -12421 -12421 1.4722 1.4387 0.7898 33927 2024-05-07 23:34:34,742 INFO [main.py:798]
{rank 0/64} MD step = 40500 step time: 00:00:00.412111 Performance: 36.593 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:34:40,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 120.34 727.51 13189 -12462 -12462 1.4764 1.4431 0.79003 33983 2024-05-07 23:35:20,335 INFO [main.py:798]
{rank 0/64} MD step = 40600 step time: 00:00:00.414905 Performance: 36.596 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:35:26,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40600 8120 121.27 739.13 13292 -12553 -12553 1.4793 1.4472 0.79307 34042 2024-05-07 23:36:05,857 INFO [main.py:798]
{rank 0/64} MD step = 40700 step time: 00:00:00.429176 Performance: 36.599 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:36:12,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40700 8140 123.29 906.14 13512 -12606 -12606 1.4825 1.4516 0.79507 34099 2024-05-07 23:36:53,094 INFO [main.py:798]
{rank 0/64} MD step = 40800 step time: 00:00:00.401217 Performance: 36.599 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:36:59,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40800 8160 118.98 412.93 13041 -12628 -12628 1.4866 1.4553 0.79726 34180 2024-05-07 23:37:39,956 INFO [main.py:798]
{rank 0/64} MD step = 40900 step time: 00:00:00.393891 Performance: 36.600 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:37:46,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40900 8180 120.7 722.94 13228 -12506 -12506 1.4883 1.4597 0.80033 34232 2024-05-07 23:38:24,214 INFO [main.py:798]
{rank 0/64} MD step = 41000 step time: 00:00:00.377998 Performance: 36.606 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:38:41,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 8200 119.22 354.88 13067 -12712 -12712 1.4931 1.4628 0.80252 34300 2024-05-07 23:39:18,794 INFO [main.py:798]
{rank 0/64} MD step = 41100 step time: 00:00:00.405072 Performance: 36.592 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:39:25,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41100 8220 118.03 58.208 12936 -12878 -12878 1.4964 1.4678 0.80498 34352 2024-05-07 23:40:04,137 INFO [main.py:798]
{rank 0/64} MD step = 41200 step time: 00:00:00.384601 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:40:09,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41200 8240 120.45 641.15 13202 -12561 -12561 1.5013 1.4734 0.80479 34425 2024-05-07 23:40:50,860 INFO [main.py:798]
{rank 0/64} MD step = 41300 step time: 00:00:00.373051 Performance: 36.596 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:40:57,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41300 8260 120.68 517.79 13227 -12709 -12709 1.5055 1.4768 0.80721 34475 2024-05-07 23:41:36,544 INFO [main.py:798]
{rank 0/64} MD step = 41400 step time: 00:00:00.412249 Performance: 36.599 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:41:45,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41400 8280 118.93 560.5 13035 -12474 -12474 1.5114 1.4783 0.80892 34559 2024-05-07 23:42:24,380 INFO [main.py:798]
{rank 0/64} MD step = 41500 step time: 00:00:00.392848 Performance: 36.598 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:42:30,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 8300 117.59 349.94 12888 -12538 -12538 1.5167 1.4829 0.81151 34629 2024-05-07 23:43:11,543 INFO [main.py:798]
{rank 0/64} MD step = 41600 step time: 00:00:00.376632 Performance: 36.598 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:43:17,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41600 8320 121.35 584.44 13300 -12716 -12716 1.5223 1.4872 0.81311 34654 2024-05-07 23:43:56,900 INFO [main.py:798]
{rank 0/64} MD step = 41700 step time: 00:00:00.424196 Performance: 36.601 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:44:03,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41700 8340 119.7 490.74 13119 -12628 -12628 1.5267 1.4917 0.81509 34696 2024-05-07 23:44:42,154 INFO [main.py:798]
{rank 0/64} MD step = 41800 step time: 00:00:00.455259 Performance: 36.605 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:44:50,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41800 8360 121.09 703.55 13272 -12568 -12568 1.5321 1.4953 0.81513 34758 2024-05-07 23:45:30,642 INFO [main.py:798]
{rank 0/64} MD step = 41900 step time: 00:00:00.406536 Performance: 36.603 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:45:40,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41900 8380 119.69 550.84 13118 -12567 -12567 1.5346 1.4994 0.81473 34809 2024-05-07 23:46:20,368 INFO [main.py:798]
{rank 0/64} MD step = 42000 step time: 00:00:00.410295 Performance: 36.598 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:46:28,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 8400 118.87 407.48 13028 -12621 -12621 1.5405 1.503 0.81605 34864 2024-05-07 23:47:08,058 INFO [main.py:798]
{rank 0/64} MD step = 42100 step time: 00:00:00.407384 Performance: 36.597 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:47:15,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42100 8420 121.42 646.08 13308 -12662 -12662 1.5439 1.5073 0.81887 34934 2024-05-07 23:47:54,240 INFO [main.py:798]
{rank 0/64} MD step = 42200 step time: 00:00:00.393787 Performance: 36.599 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:48:01,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42200 8440 119.91 402.5 13143 -12740 -12740 1.5505 1.51 0.82115 35004 2024-05-07 23:48:43,686 INFO [main.py:798]
{rank 0/64} MD step = 42300 step time: 00:00:00.427793 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:48:51,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42300 8460 120.41 728.6 13197 -12468 -12468 1.5542 1.5139 0.82237 35091 2024-05-07 23:49:30,705 INFO [main.py:798]
{rank 0/64} MD step = 42400 step time: 00:00:00.402637 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:49:38,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42400 8480 118.83 563.71 13024 -12461 -12461 1.5578 1.5173 0.82429 35125 2024-05-07 23:50:18,103 INFO [main.py:798]
{rank 0/64} MD step = 42500 step time: 00:00:00.401354 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:50:27,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 120.55 787.39 13212 -12425 -12425 1.5638 1.5225 0.82757 35181 2024-05-07 23:51:07,349 INFO [main.py:798]
{rank 0/64} MD step = 42600 step time: 00:00:00.404557 Performance: 36.591 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:51:13,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42600 8520 119.82 587.53 13132 -12545 -12545 1.5673 1.5253 0.82999 35251 2024-05-07 23:51:50,978 INFO [main.py:798]
{rank 0/64} MD step = 42700 step time: 00:00:00.372534 Performance: 36.598 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:52:01,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42700 8540 120.9 767.94 13251 -12483 -12483 1.572 1.5318 0.83285 35342 2024-05-07 23:52:40,147 INFO [main.py:798]
{rank 0/64} MD step = 42800 step time: 00:00:00.384215 Performance: 36.594 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:52:47,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42800 8560 120.55 651.56 13212 -12561 -12561 1.5772 1.5368 0.83511 35367 2024-05-07 23:53:27,192 INFO [main.py:798]
{rank 0/64} MD step = 42900 step time: 00:00:00.397844 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:53:36,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42900 8580 119.84 495.7 13135 -12639 -12639 1.5819 1.5408 0.83678 35455 2024-05-07 23:54:15,080 INFO [main.py:798]
{rank 0/64} MD step = 43000 step time: 00:00:00.325447 Performance: 36.594 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:54:23,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 8600 118.94 406.02 13036 -12630 -12630 1.5856 1.5438 0.83807 35517 2024-05-07 23:55:04,269 INFO [main.py:798]
{rank 0/64} MD step = 43100 step time: 00:00:00.438560 Performance: 36.590 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 23:55:11,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43100 8620 120.32 488.67 13187 -12698 -12698 1.5916 1.5469 0.83944 35578 2024-05-07 23:55:48,965 INFO [main.py:798]
{rank 0/64} MD step = 43200 step time: 00:00:00.420323 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:55:58,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43200 8640 120.51 691.48 13208 -12517 -12517 1.595 1.5502 0.84034 35658 2024-05-07 23:56:35,388 INFO [main.py:798]
{rank 0/64} MD step = 43300 step time: 00:00:00.398284 Performance: 36.596 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:56:41,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43300 8660 120.8 999.79 13240 -12240 -12240 1.6016 1.5538 0.84134 35725 2024-05-07 23:57:22,649 INFO [main.py:798]
{rank 0/64} MD step = 43400 step time: 00:00:00.428178 Performance: 36.596 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:57:31,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43400 8680 120.58 710.24 13216 -12506 -12506 1.6069 1.5566 0.84348 35800 2024-05-07 23:58:09,052 INFO [main.py:798]
{rank 0/64} MD step = 43500 step time: 00:00:00.473421 Performance: 36.597 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:58:19,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 8700 120.54 926.39 13212 -12285 -12285 1.6103 1.5594 0.84504 35857 2024-05-07 23:58:59,306 INFO [main.py:798]
{rank 0/64} MD step = 43600 step time: 00:00:00.414234 Performance: 36.592 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:59:06,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43600 8720 120.09 700.91 13162 -12461 -12461 1.6157 1.5623 0.84795 35930 2024-05-07 23:59:45,037 INFO [main.py:798]
{rank 0/64} MD step = 43700 step time: 00:00:00.437172 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 23:59:50,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43700 8740 120.76 792.54 13236 -12443 -12443 1.6198 1.5656 0.84991 35969 2024-05-08 00:00:31,049 INFO [main.py:798]
{rank 0/64} MD step = 43800 step time: 00:00:00.380385 Performance: 36.597 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 00:00:37,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43800 8760 119.89 718.08 13140 -12422 -12422 1.6226 1.5694 0.84989 36030 2024-05-08 00:01:16,097 INFO [main.py:798]
{rank 0/64} MD step = 43900 step time: 00:00:00.428717 Performance: 36.601 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 00:01:20,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43900 8780 119.86 812.91 13137 -12324 -12324 1.6286 1.5728 0.85239 36094 2024-05-08 00:02:02,741 INFO [main.py:798]
{rank 0/64} MD step = 44000 step time: 00:00:00.387445 Performance: 36.602 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 00:02:09,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 8800 121.01 679.36 13263 -12584 -12584 1.6318 1.5771 0.85571 36177 2024-05-08 00:02:48,904 INFO [main.py:798]
{rank 0/64} MD step = 44100 step time: 00:00:00.393098 Performance: 36.603 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 00:02:55,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44100 8820 119.89 718.01 13140 -12422 -12422 1.6355 1.5817 0.85763 36248 2024-05-08 00:03:34,318 INFO [main.py:798]
{rank 0/64} MD step = 44200 step time: 00:00:00.394014 Performance: 36.607 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 00:03:40,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44200 8840 120.82 866.22 13242 -12376 -12376 1.6406 1.5832 0.85785 36293 2024-05-08 00:04:19,117 INFO [main.py:798]
{rank 0/64} MD step = 44300 step time: 00:00:00.338212 Performance: 36.611 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 00:04:28,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44300 8860 121.69 911.26 13337 -12426 -12426 1.6457 1.587 0.85926 36331 2024-05-08 00:05:11,048 INFO [main.py:798]
{rank 0/64} MD step = 44400 step time: 00:00:00.371050 Performance: 36.602 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 00:05:18,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44400 8880 121.17 801.33 13281 -12479 -12479 1.6492 1.5917 0.86003 36410 2024-05-08 00:05:57,874 INFO [main.py:798]
{rank 0/64} MD step = 44500 step time: 00:00:00.438583 Performance: 36.603 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 00:06:04,390 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 121.05 791.26 13267 -12476 -12476 1.6551 1.5952 0.85942 36466 2024-05-08 00:06:45,731 INFO [main.py:798]
{rank 0/64} MD step = 44600 step time: 00:00:00.496641 Performance: 36.602 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 00:06:52,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44600 8920 118.67 508.86 13007 -12498 -12498 1.6582 1.5984 0.86134 36514 2024-05-08 00:07:31,162 INFO [main.py:798]
{rank 0/64} MD step = 44700 step time: 00:00:00.427413 Performance: 36.605 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 00:07:37,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44700 8940 119.88 706.29 13138 -12432 -12432 1.662 1.6025 0.86323 36566 2024-05-08 00:08:16,955 INFO [main.py:798]
{rank 0/64} MD step = 44800 step time: 00:00:00.400232 Performance: 36.608 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 00:08:22,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44800 8960 119.46 709.89 13093 -12383 -12383 1.6685 1.6067 0.86531 36646 2024-05-08 00:09:01,755 INFO [main.py:798]
{rank 0/64} MD step = 44900 step time: 00:00:00.402759 Performance: 36.612 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 00:09:06,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44900 8980 119.37 761.82 13083 -12321 -12321 1.6726 1.6107 0.86763 36722 2024-05-08 00:09:46,224 INFO [main.py:798]
{rank 0/64} MD step = 45000 step time: 00:00:00.388038 Performance: 36.616 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 00:09:57,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 9000 118.47 664.89 12984 -12320 -12320 1.6783 1.6149 0.86941 36783 2024-05-08 00:10:36,278 INFO [main.py:798]
{rank 0/64} MD step = 45100 step time: 00:00:00.380508 Performance: 36.611 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 00:10:43,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45100 9020 123.23 1042.7 13506 -12463 -12463 1.6833 1.6186 0.8709 36860 2024-05-08 00:11:20,461 INFO [main.py:798]
{rank 0/64} MD step = 45200 step time: 00:00:00.402396 Performance: 36.617 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 00:11:26,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45200 9040 120.8 854.93 13240 -12385 -12385 1.6883 1.6242 0.87453 36921 2024-05-08 00:12:03,319 INFO [main.py:798]
{rank 0/64} MD step = 45300 step time: 00:00:00.342452 Performance: 36.624 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 00:12:10,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45300 9060 120.01 730.31 13153 -12422 -12422 1.6936 1.6291 0.87647 36980 2024-05-08 00:12:48,534 INFO [main.py:798]
{rank 0/64} MD step = 45400 step time: 00:00:00.364213 Performance: 36.627 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:12:54,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45400 9080 120.4 419.24 13196 -12776 -12776 1.6971 1.6337 0.87807 37031 2024-05-08 00:13:33,536 INFO [main.py:798]
{rank 0/64} MD step = 45500 step time: 00:00:00.346294 Performance: 36.631 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:13:40,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 9100 120.26 633.35 13181 -12547 -12547 1.7017 1.6388 0.88232 37100 2024-05-08 00:14:20,768 INFO [main.py:798]
{rank 0/64} MD step = 45600 step time: 00:00:00.358616 Performance: 36.631 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:14:30,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45600 9120 120.86 507.99 13246 -12738 -12738 1.7049 1.6405 0.88339 37150 2024-05-08 00:15:09,807 INFO [main.py:798]
{rank 0/64} MD step = 45700 step time: 00:00:00.384406 Performance: 36.628 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:15:19,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45700 9140 120.23 639.34 13177 -12538 -12538 1.7114 1.6445 0.88719 37225 2024-05-08 00:15:58,688 INFO [main.py:798]
{rank 0/64} MD step = 45800 step time: 00:00:00.355724 Performance: 36.625 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:16:06,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45800 9160 121.74 905.44 13342 -12437 -12437 1.717 1.649 0.88944 37289 2024-05-08 00:16:42,892 INFO [main.py:798]
{rank 0/64} MD step = 45900 step time: 00:00:00.360577 Performance: 36.630 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:16:49,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45900 9180 119.99 651.46 13151 -12500 -12500 1.7202 1.6529 0.89121 37333 2024-05-08 00:17:26,430 INFO [main.py:798]
{rank 0/64} MD step = 46000 step time: 00:00:00.366722 Performance: 36.636 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:17:33,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 119.4 589.19 13086 -12497 -12497 1.7255 1.6548 0.89554 37409 2024-05-08 00:18:11,904 INFO [main.py:798]
{rank 0/64} MD step = 46100 step time: 00:00:00.339189 Performance: 36.639 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:18:19,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46100 9220 119.68 506.71 13117 -12610 -12610 1.7323 1.6614 0.89616 37469 2024-05-08 00:18:57,645 INFO [main.py:798]
{rank 0/64} MD step = 46200 step time: 00:00:00.386683 Performance: 36.641 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:19:06,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46200 9240 121.06 747.31 13269 -12521 -12521 1.7361 1.6666 0.89877 37531 2024-05-08 00:19:43,637 INFO [main.py:798]
{rank 0/64} MD step = 46300 step time: 00:00:00.341976 Performance: 36.643 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 00:19:50,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46300 9260 122.28 965.02 13402 -12437 -12437 1.7408 1.6711 0.90106 37598 2024-05-08 00:20:26,745 INFO [main.py:798]
{rank 0/64} MD step = 46400 step time: 00:00:00.377296 Performance: 36.650 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 00:20:35,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46400 9280 119.21 574.57 13066 -12491 -12491 1.7448 1.673 0.90458 37643 2024-05-08 00:21:11,310 INFO [main.py:798]
{rank 0/64} MD step = 46500 step time: 00:00:00.417825 Performance: 36.654 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 00:21:17,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 9300 120.47 982.05 13203 -12221 -12221 1.7489 1.6765 0.90614 37706 2024-05-08 00:21:57,983 INFO [main.py:798]
{rank 0/64} MD step = 46600 step time: 00:00:00.342997 Performance: 36.655 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 00:22:04,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46600 9320 121.8 1092.9 13349 -12256 -12256 1.7533 1.6808 0.90733 37775 2024-05-08 00:22:41,311 INFO [main.py:798]
{rank 0/64} MD step = 46700 step time: 00:00:00.382345 Performance: 36.662 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 00:22:50,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46700 9340 120.27 1052.2 13181 -12129 -12129 1.7576 1.6842 0.91076 37846 2024-05-08 00:23:25,332 INFO [main.py:798]
{rank 0/64} MD step = 46800 step time: 00:00:00.366740 Performance: 36.667 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 00:23:33,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46800 9360 119.34 755.2 13080 -12325 -12325 1.7615 1.6927 0.91407 37883 2024-05-08 00:24:10,230 INFO [main.py:798]
{rank 0/64} MD step = 46900 step time: 00:00:00.375653 Performance: 36.670 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 00:24:18,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 9380 120.77 970.2 13237 -12266 -12266 1.7655 1.6983 0.91716 37944 2024-05-08 00:24:57,141 INFO [main.py:798]
{rank 0/64} MD step = 47000 step time: 00:00:00.350280 Performance: 36.671 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 00:25:08,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 9400 122.14 1114.2 13386 -12272 -12272 1.7697 1.701 0.91967 37973 2024-05-08 00:25:44,322 INFO [main.py:798]
{rank 0/64} MD step = 47100 step time: 00:00:00.354655 Performance: 36.671 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 00:25:59,115 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47100 9420 119.29 775.97 13074 -12298 -12298 1.7744 1.7052 0.92359 38039 2024-05-08 00:26:35,921 INFO [main.py:798]
{rank 0/64} MD step = 47200 step time: 00:00:00.356281 Performance: 36.663 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 00:26:45,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 9440 118.74 897 13014 -12117 -12117 1.7791 1.7107 0.92476 38097 2024-05-08 00:27:26,276 INFO [main.py:798]
{rank 0/64} MD step = 47300 step time: 00:00:00.404357 Performance: 36.658 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 00:27:35,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 9460 117.7 430.8 12900 -12469 -12469 1.7829 1.7155 0.92746 38143 2024-05-08 00:28:10,727 INFO [main.py:798]
{rank 0/64} MD step = 47400 step time: 00:00:00.350396 Performance: 36.662 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 00:28:19,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47400 9480 120.55 698.32 13212 -12514 -12514 1.7878 1.7198 0.9293 38216 2024-05-08 00:28:54,497 INFO [main.py:798]
{rank 0/64} MD step = 47500 step time: 00:00:00.362433 Performance: 36.668 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 00:29:01,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 118.5 660.02 12988 -12328 -12328 1.7929 1.7233 0.93158 38249 2024-05-08 00:29:37,041 INFO [main.py:798]
{rank 0/64} MD step = 47600 step time: 00:00:00.391340 Performance: 36.675 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 00:29:44,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47600 9520 121.91 1070.7 13361 -12290 -12290 1.7989 1.728 0.93451 38310 2024-05-08 00:30:20,429 INFO [main.py:798]
{rank 0/64} MD step = 47700 step time: 00:00:00.348943 Performance: 36.682 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 00:30:26,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47700 9540 120.62 1063.3 13220 -12157 -12157 1.8045 1.7321 0.93792 38387 2024-05-08 00:31:04,117 INFO [main.py:798]
{rank 0/64} MD step = 47800 step time: 00:00:00.361412 Performance: 36.687 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 00:31:11,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47800 9560 118.81 698.79 13021 -12323 -12323 1.8096 1.7366 0.93902 38426 2024-05-08 00:31:48,045 INFO [main.py:798]
{rank 0/64} MD step = 47900 step time: 00:00:00.388230 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 00:31:56,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47900 9580 119.37 836.96 13083 -12246 -12246 1.8147 1.742 0.94252 38492 2024-05-08 00:32:31,204 INFO [main.py:798]
{rank 0/64} MD step = 48000 step time: 00:00:00.340595 Performance: 36.699 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 00:32:40,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 120.65 982.03 13224 -12242 -12242 1.8197 1.7456 0.94363 38553 2024-05-08 00:33:18,429 INFO [main.py:798]
{rank 0/64} MD step = 48100 step time: 00:00:00.411171 Performance: 36.698 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 00:33:26,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48100 9620 120.38 963.24 13194 -12231 -12231 1.8265 1.7481 0.94619 38596 2024-05-08 00:34:01,664 INFO [main.py:798]
{rank 0/64} MD step = 48200 step time: 00:00:00.348315 Performance: 36.705 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 00:34:06,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48200 9640 119.82 889.22 13132 -12243 -12243 1.829 1.7526 0.94841 38648 2024-05-08 00:34:42,276 INFO [main.py:798]
{rank 0/64} MD step = 48300 step time: 00:00:00.367317 Performance: 36.715 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 00:34:58,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48300 9660 121.55 1086.3 13322 -12235 -12235 1.8339 1.7551 0.95026 38752 2024-05-08 00:35:33,005 INFO [main.py:798]
{rank 0/64} MD step = 48400 step time: 00:00:00.361183 Performance: 36.709 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 00:35:40,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48400 9680 120.18 843.74 13172 -12328 -12328 1.8376 1.7578 0.9519 38806 2024-05-08 00:36:15,396 INFO [main.py:798]
{rank 0/64} MD step = 48500 step time: 00:00:00.345035 Performance: 36.717 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 00:36:24,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 9700 119.79 950.2 13129 -12179 -12179 1.8435 1.7615 0.95272 38856 2024-05-08 00:37:02,879 INFO [main.py:798]
{rank 0/64} MD step = 48600 step time: 00:00:00.329238 Performance: 36.716 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 00:37:11,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48600 9720 118.95 824.48 13037 -12213 -12213 1.8488 1.7653 0.9559 38899 2024-05-08 00:37:48,998 INFO [main.py:798]
{rank 0/64} MD step = 48700 step time: 00:00:00.394384 Performance: 36.718 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 00:37:55,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48700 9740 118.49 922.63 12987 -12064 -12064 1.8528 1.77 0.95803 38950 2024-05-08 00:38:32,019 INFO [main.py:798]
{rank 0/64} MD step = 48800 step time: 00:00:00.381128 Performance: 36.724 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 00:38:40,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48800 9760 121.64 1132.4 13332 -12200 -12200 1.8584 1.7748 0.96005 38980 2024-05-08 00:39:17,599 INFO [main.py:798]
{rank 0/64} MD step = 48900 step time: 00:00:00.397412 Performance: 36.726 ns/day 0.653 hours/ns 2.125 steps/s 2024-05-08 00:39:28,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48900 9780 121.17 924.92 13281 -12356 -12356 1.8621 1.7789 0.96124 39024 2024-05-08 00:40:05,093 INFO [main.py:798]
{rank 0/64} MD step = 49000 step time: 00:00:00.343738 Performance: 36.726 ns/day 0.653 hours/ns 2.125 steps/s 2024-05-08 00:40:57,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 9800 118.04 604.1 12938 -12334 -12334 1.8687 1.7839 0.96413 39100 2024-05-08 00:41:34,728 INFO [main.py:798]
{rank 0/64} MD step = 49100 step time: 00:00:00.385204 Performance: 36.658 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 00:42:10,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49100 9820 119.74 715.86 13124 -12408 -12408 1.8731 1.7874 0.96542 39166 2024-05-08 00:42:42,886 INFO [main.py:798]
{rank 0/64} MD step = 49200 step time: 00:00:00.331189 Performance: 36.625 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 00:42:52,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49200 9840 122.27 1096.1 13401 -12304 -12304 1.8781 1.7902 0.96737 39204 2024-05-08 00:43:26,713 INFO [main.py:798]
{rank 0/64} MD step = 49300 step time: 00:00:00.353762 Performance: 36.630 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:43:36,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49300 9860 120.39 951.13 13195 -12244 -12244 1.8826 1.7946 0.96838 39275 2024-05-08 00:44:18,825 INFO [main.py:798]
{rank 0/64} MD step = 49400 step time: 00:00:00.400947 Performance: 36.622 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 00:44:28,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49400 9880 118.21 640.48 12956 -12316 -12316 1.8875 1.7993 0.96964 39288 2024-05-08 00:45:07,348 INFO [main.py:798]
{rank 0/64} MD step = 49500 step time: 00:00:00.375316 Performance: 36.620 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 00:45:20,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 9900 118.25 706.28 12960 -12254 -12254 1.893 1.8039 0.969 39371 2024-05-08 00:45:59,666 INFO [main.py:798]
{rank 0/64} MD step = 49600 step time: 00:00:00.371702 Performance: 36.612 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 00:46:11,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49600 9920 120.58 981.15 13216 -12235 -12235 1.8976 1.8073 0.97053 39422 2024-05-08 00:46:47,002 INFO [main.py:798]
{rank 0/64} MD step = 49700 step time: 00:00:00.375631 Performance: 36.612 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 00:46:58,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49700 9940 120.99 906.95 13261 -12354 -12354 1.8994 1.8089 0.9709 39467 2024-05-08 00:47:36,095 INFO [main.py:798]
{rank 0/64} MD step = 49800 step time: 00:00:00.374331 Performance: 36.609 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 00:47:46,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49800 9960 122.32 905.93 13407 -12501 -12501 1.9042 1.8119 0.97221 39493 2024-05-08 00:48:21,869 INFO [main.py:798]
{rank 0/64} MD step = 49900 step time: 00:00:00.339457 Performance: 36.611 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 00:48:36,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49900 9980 119.74 812.59 13123 -12311 -12311 1.9073 1.8178 0.97476 39557 2024-05-08 00:49:13,046 INFO [main.py:798]
{rank 0/64} MD step = 50000 step time: 00:00:00.375043 Performance: 36.605 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 00:49:20,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 10000 121.5 1064.2 13317 -12252 -12252 1.91 1.8224 0.9768 39630 2024-05-08 00:49:55,648 INFO [main.py:798]
{rank 0/64} MD step = 50100 step time: 00:00:00.357783 Performance: 36.612 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 00:50:05,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50100 10020 119.66 786.34 13115 -12328 -12328 1.913 1.8246 0.97746 39678 2024-05-08 00:50:40,686 INFO [main.py:798]
{rank 0/64} MD step = 50200 step time: 00:00:00.356617 Performance: 36.616 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 00:50:50,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50200 10040 118.35 713.23 12971 -12258 -12258 1.9189 1.8282 0.9784 39775 2024-05-08 00:51:28,038 INFO [main.py:798]
{rank 0/64} MD step = 50300 step time: 00:00:00.386139 Performance: 36.615 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 00:51:36,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50300 10060 120.14 1052.9 13168 -12115 -12115 1.9232 1.8341 0.98059 39810 2024-05-08 00:52:10,563 INFO [main.py:798]
{rank 0/64} MD step = 50400 step time: 00:00:00.355931 Performance: 36.623 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 00:52:18,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50400 10080 119.34 721.58 13080 -12359 -12359 1.9264 1.8371 0.98261 39838 2024-05-08 00:52:55,034 INFO [main.py:798]
{rank 0/64} MD step = 50500 step time: 00:00:00.381553 Performance: 36.627 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:53:05,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 10100 119.82 776.28 13132 -12356 -12356 1.9308 1.8424 0.98495 39917 2024-05-08 00:53:41,233 INFO [main.py:798]
{rank 0/64} MD step = 50600 step time: 00:00:00.377436 Performance: 36.628 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:53:51,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50600 10120 121.37 917.44 13302 -12384 -12384 1.9352 1.8496 0.98708 39985 2024-05-08 00:54:29,460 INFO [main.py:798]
{rank 0/64} MD step = 50700 step time: 00:00:00.370777 Performance: 36.627 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:54:35,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50700 10140 119.82 1009.9 13132 -12122 -12122 1.9395 1.8536 0.98767 40061 2024-05-08 00:55:12,041 INFO [main.py:798]
{rank 0/64} MD step = 50800 step time: 00:00:00.326467 Performance: 36.634 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:55:19,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50800 10160 120.11 946.5 13165 -12218 -12218 1.9447 1.858 0.98962 40123 2024-05-08 00:55:54,166 INFO [main.py:798]
{rank 0/64} MD step = 50900 step time: 00:00:00.376043 Performance: 36.641 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 00:56:02,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50900 10180 119.43 1018.6 13090 -12071 -12071 1.9506 1.8632 0.99131 40133 2024-05-08 00:56:37,785 INFO [main.py:798]
{rank 0/64} MD step = 51000 step time: 00:00:00.380185 Performance: 36.647 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 00:56:46,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 10200 119.02 868.37 13044 -12176 -12176 1.9549 1.8683 0.99246 40211 2024-05-08 00:57:24,056 INFO [main.py:798]
{rank 0/64} MD step = 51100 step time: 00:00:00.341406 Performance: 36.648 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 00:57:33,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51100 10220 119.38 1078.9 13084 -12005 -12005 1.9589 1.873 0.99531 40274 2024-05-08 00:58:10,413 INFO [main.py:798]
{rank 0/64} MD step = 51200 step time: 00:00:00.387957 Performance: 36.649 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 00:58:18,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51200 10240 120.08 1097.8 13160 -12063 -12063 1.9643 1.8757 0.99556 40334 2024-05-08 00:58:53,898 INFO [main.py:798]
{rank 0/64} MD step = 51300 step time: 00:00:00.324572 Performance: 36.655 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 00:59:02,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51300 10260 119.85 839.13 13136 -12296 -12296 1.9677 1.8801 0.9982 40373 2024-05-08 00:59:37,324 INFO [main.py:798]
{rank 0/64} MD step = 51400 step time: 00:00:00.342368 Performance: 36.661 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 00:59:46,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51400 10280 119.27 762 13072 -12310 -12310 1.9731 1.8853 1.0019 40423 2024-05-08 01:00:21,668 INFO [main.py:798]
{rank 0/64} MD step = 51500 step time: 00:00:00.361133 Performance: 36.665 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 01:00:31,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 118.61 740.53 12999 -12259 -12259 1.9782 1.8901 1.0029 40475 2024-05-08 01:01:07,811 INFO [main.py:798]
{rank 0/64} MD step = 51600 step time: 00:00:00.359979 Performance: 36.666 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 01:01:16,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51600 10320 120.31 754.59 13186 -12431 -12431 1.9839 1.8944 1.0051 40546 2024-05-08 01:01:50,981 INFO [main.py:798]
{rank 0/64} MD step = 51700 step time: 00:00:00.356402 Performance: 36.672 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 01:01:57,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51700 10340 120.68 1124.4 13227 -12103 -12103 1.9888 1.8979 1.0073 40598 2024-05-08 01:02:35,799 INFO [main.py:798]
{rank 0/64} MD step = 51800 step time: 00:00:00.354154 Performance: 36.676 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 01:02:45,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51800 10360 118.23 716.88 12958 -12241 -12241 1.994 1.9019 1.0082 40657 2024-05-08 01:03:20,577 INFO [main.py:798]
{rank 0/64} MD step = 51900 step time: 00:00:00.335408 Performance: 36.679 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 01:03:28,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51900 10380 119.34 704.44 13079 -12375 -12375 1.999 1.9052 1.0098 40684 2024-05-08 01:04:01,979 INFO [main.py:798]
{rank 0/64} MD step = 52000 step time: 00:00:00.352994 Performance: 36.688 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 01:04:09,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 10400 120.85 973.87 13246 -12272 -12272 2.0027 1.909 1.011 40778 2024-05-08 01:04:49,320 INFO [main.py:798]
{rank 0/64} MD step = 52100 step time: 00:00:00.352246 Performance: 36.687 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 01:04:57,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52100 10420 120.24 963.18 13179 -12216 -12216 2.0067 1.9143 1.014 40825 2024-05-08 01:05:31,981 INFO [main.py:798]
{rank 0/64} MD step = 52200 step time: 00:00:00.390394 Performance: 36.694 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 01:05:43,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52200 10440 119.16 602.43 13060 -12457 -12457 2.0096 1.9204 1.0158 40833 2024-05-08 01:06:20,036 INFO [main.py:798]
{rank 0/64} MD step = 52300 step time: 00:00:00.338676 Performance: 36.693 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 01:06:29,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52300 10460 121.01 1089.9 13263 -12173 -12173 2.012 1.9254 1.0169 40955 2024-05-08 01:07:06,142 INFO [main.py:798]
{rank 0/64} MD step = 52400 step time: 00:00:00.339888 Performance: 36.694 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 01:07:11,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52400 10480 121.35 835.64 13301 -12465 -12465 2.0167 1.9291 1.0198 40991 2024-05-08 01:07:46,888 INFO [main.py:798]
{rank 0/64} MD step = 52500 step time: 00:00:00.333809 Performance: 36.703 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 01:07:53,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 10500 120.19 1011.1 13173 -12162 -12162 2.0228 1.9345 1.0225 41061 2024-05-08 01:08:29,081 INFO [main.py:798]
{rank 0/64} MD step = 52600 step time: 00:00:00.346905 Performance: 36.711 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 01:08:34,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52600 10520 120.02 832.87 13155 -12322 -12322 2.0273 1.9364 1.0242 41116 2024-05-08 01:09:13,119 INFO [main.py:798]
{rank 0/64} MD step = 52700 step time: 00:00:00.365340 Performance: 36.715 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 01:09:21,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52700 10540 119.06 792.52 13049 -12257 -12257 2.032 1.9398 1.0295 41174 2024-05-08 01:09:57,917 INFO [main.py:798]
{rank 0/64} MD step = 52800 step time: 00:00:00.347416 Performance: 36.718 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 01:10:12,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52800 10560 119.5 989.68 13097 -12107 -12107 2.0345 1.9428 1.0307 41258 2024-05-08 01:10:53,012 INFO [main.py:798]
{rank 0/64} MD step = 52900 step time: 00:00:00.361175 Performance: 36.707 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 01:11:06,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52900 10580 121.08 1150.4 13270 -12120 -12120 2.0376 1.9468 1.033 41285 2024-05-08 01:11:42,460 INFO [main.py:798]
{rank 0/64} MD step = 53000 step time: 00:00:00.336696 Performance: 36.703 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 01:11:51,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 119.65 950.06 13114 -12164 -12164 2.0413 1.9508 1.0342 41352 2024-05-08 01:12:30,539 INFO [main.py:798]
{rank 0/64} MD step = 53100 step time: 00:00:00.352291 Performance: 36.702 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 01:12:44,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53100 10620 120.25 920.85 13179 -12258 -12258 2.0459 1.9526 1.0366 41362 2024-05-08 01:13:18,540 INFO [main.py:798]
{rank 0/64} MD step = 53200 step time: 00:00:00.330218 Performance: 36.700 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 01:13:36,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53200 10640 120.25 956.61 13180 -12223 -12223 2.0503 1.9558 1.0377 41426 2024-05-08 01:14:10,084 INFO [main.py:798]
{rank 0/64} MD step = 53300 step time: 00:00:00.325976 Performance: 36.694 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 01:14:26,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 10660 119.02 802.85 13045 -12242 -12242 2.0562 1.9604 1.039 41463 2024-05-08 01:15:05,934 INFO [main.py:798]
{rank 0/64} MD step = 53400 step time: 00:00:00.367031 Performance: 36.681 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 01:15:23,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53400 10680 118.62 766.54 13000 -12234 -12234 2.061 1.964 1.0405 41525 2024-05-08 01:15:57,960 INFO [main.py:798]
{rank 0/64} MD step = 53500 step time: 00:00:00.336253 Performance: 36.674 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 01:16:23,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 10700 120.09 931.58 13161 -12230 -12230 2.0655 1.9684 1.044 41574 2024-05-08 01:16:59,516 INFO [main.py:798]
{rank 0/64} MD step = 53600 step time: 00:00:00.351309 Performance: 36.653 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 01:17:19,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53600 10720 120.13 937.39 13166 -12229 -12229 2.0694 1.9714 1.0456 41643 2024-05-08 01:17:55,902 INFO [main.py:798]
{rank 0/64} MD step = 53700 step time: 00:00:00.337062 Performance: 36.640 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 01:18:17,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53700 10740 118.98 946.48 13041 -12094 -12094 2.0754 1.9756 1.0473 41704 2024-05-08 01:18:51,543 INFO [main.py:798]
{rank 0/64} MD step = 53800 step time: 00:00:00.346635 Performance: 36.627 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 01:19:09,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53800 10760 119.19 893.79 13063 -12170 -12170 2.0787 1.979 1.0484 41757 2024-05-08 01:19:47,741 INFO [main.py:798]
{rank 0/64} MD step = 53900 step time: 00:00:00.402042 Performance: 36.614 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 01:20:22,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53900 10780 120.59 945.95 13217 -12271 -12271 2.0817 1.9843 1.0496 41829 2024-05-08 01:20:56,628 INFO [main.py:798]
{rank 0/64} MD step = 54000 step time: 00:00:00.352762 Performance: 36.583 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 01:21:08,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 10800 121.24 977.02 13288 -12311 -12311 2.0865 1.9882 1.0512 41854 2024-05-08 01:21:43,667 INFO [main.py:798]
{rank 0/64} MD step = 54100 step time: 00:00:00.356261 Performance: 36.583 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 01:22:07,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54100 10820 120.64 974.7 13222 -12248 -12248 2.0916 1.9941 1.0529 41885 2024-05-08 01:22:45,466 INFO [main.py:798]
{rank 0/64} MD step = 54200 step time: 00:00:00.406375 Performance: 36.563 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 01:23:06,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54200 10840 121.85 1101.7 13355 -12254 -12254 2.0972 1.9987 1.0536 41951 2024-05-08 01:23:41,346 INFO [main.py:798]
{rank 0/64} MD step = 54300 step time: 00:00:00.379261 Performance: 36.550 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 01:24:00,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54300 10860 121.21 1101.9 13284 -12182 -12182 2.1031 2.002 1.0556 42024 2024-05-08 01:24:37,862 INFO [main.py:798]
{rank 0/64} MD step = 54400 step time: 00:00:00.360000 Performance: 36.537 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 01:24:54,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54400 10880 119.5 988.41 13097 -12109 -12109 2.1087 2.0059 1.0589 42077 2024-05-08 01:25:28,997 INFO [main.py:798]
{rank 0/64} MD step = 54500 step time: 00:00:00.364158 Performance: 36.532 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 01:25:47,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 117.93 780.34 12925 -12145 -12145 2.1135 2.0122 1.0614 42104 2024-05-08 01:26:22,645 INFO [main.py:798]
{rank 0/64} MD step = 54600 step time: 00:00:00.343731 Performance: 36.523 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 01:26:40,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54600 10920 118.43 792.2 12981 -12188 -12188 2.1187 2.0157 1.0642 42162 2024-05-08 01:27:17,394 INFO [main.py:798]
{rank 0/64} MD step = 54700 step time: 00:00:00.350070 Performance: 36.512 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 01:27:44,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54700 10940 122.6 1106.2 13437 -12331 -12331 2.1256 2.0208 1.065 42211 2024-05-08 01:28:20,993 INFO [main.py:798]
{rank 0/64} MD step = 54800 step time: 00:00:00.434953 Performance: 36.489 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 01:28:41,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54800 10960 119.41 635.25 13087 -12452 -12452 2.1314 2.0279 1.0673 42258 2024-05-08 01:29:17,129 INFO [main.py:798]
{rank 0/64} MD step = 54900 step time: 00:00:00.359870 Performance: 36.477 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-08 01:29:32,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54900 10980 120.52 845.63 13209 -12364 -12364 2.1363 2.0312 1.0691 42321 2024-05-08 01:30:15,465 INFO [main.py:798]
{rank 0/64} MD step = 55000 step time: 00:00:00.354987 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 01:30:28,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 11000 120.43 881.88 13200 -12318 -12318 2.1395 2.0365 1.0715 42373 2024-05-08 01:31:06,685 INFO [main.py:798]
{rank 0/64} MD step = 55100 step time: 00:00:00.362643 Performance: 36.456 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 01:31:20,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55100 11020 120.36 828.18 13192 -12363 -12363 2.1422 2.0424 1.0726 42435 2024-05-08 01:31:57,106 INFO [main.py:798]
{rank 0/64} MD step = 55200 step time: 00:00:00.387907 Performance: 36.452 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 01:32:06,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55200 11040 118.91 884.71 13033 -12148 -12148 2.1445 2.0474 1.074 42487 2024-05-08 01:32:43,512 INFO [main.py:798]
{rank 0/64} MD step = 55300 step time: 00:00:00.362454 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 01:32:52,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55300 11060 120.03 902.33 13155 -12253 -12253 2.1501 2.0507 1.0767 42532 2024-05-08 01:33:27,081 INFO [main.py:798]
{rank 0/64} MD step = 55400 step time: 00:00:00.353786 Performance: 36.459 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 01:33:35,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55400 11080 120.74 644.72 13233 -12589 -12589 2.1546 2.0569 1.0756 42562 2024-05-08 01:34:11,444 INFO [main.py:798]
{rank 0/64} MD step = 55500 step time: 00:00:00.356101 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 01:34:17,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 118.97 643.29 13039 -12396 -12396 2.1565 2.062 1.0767 42630 2024-05-08 01:34:53,031 INFO [main.py:798]
{rank 0/64} MD step = 55600 step time: 00:00:00.344841 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-08 01:35:05,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55600 11120 119 569.53 13043 -12473 -12473 2.1614 2.0666 1.08 42716 2024-05-08 01:35:43,647 INFO [main.py:798]
{rank 0/64} MD step = 55700 step time: 00:00:00.392716 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 01:35:53,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55700 11140 121.37 913.41 13302 -12389 -12389 2.1646 2.0693 1.0807 42779 2024-05-08 01:36:29,640 INFO [main.py:798]
{rank 0/64} MD step = 55800 step time: 00:00:00.386285 Performance: 36.469 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 01:36:39,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55800 11160 120.19 742.78 13173 -12430 -12430 2.1705 2.0729 1.0799 42814 2024-05-08 01:37:15,077 INFO [main.py:798]
{rank 0/64} MD step = 55900 step time: 00:00:00.364606 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-08 01:37:22,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55900 11180 120.38 980.08 13194 -12214 -12214 2.1755 2.0772 1.0794 42879 2024-05-08 01:37:59,484 INFO [main.py:798]
{rank 0/64} MD step = 56000 step time: 00:00:00.347761 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-08 01:38:10,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 11200 120.46 822.23 13203 -12381 -12381 2.1792 2.0811 1.082 42916 2024-05-08 01:38:46,580 INFO [main.py:798]
{rank 0/64} MD step = 56100 step time: 00:00:00.387344 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-08 01:38:57,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56100 11220 120.77 799.09 13237 -12438 -12438 2.1816 2.0838 1.084 42961 2024-05-08 01:39:32,058 INFO [main.py:798]
{rank 0/64} MD step = 56200 step time: 00:00:00.354232 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-08 01:39:38,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56200 11240 119.16 779.39 13060 -12281 -12281 2.1863 2.0881 1.0872 43028 2024-05-08 01:40:15,331 INFO [main.py:798]
{rank 0/64} MD step = 56300 step time: 00:00:00.361043 Performance: 36.484 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-08 01:40:23,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56300 11260 119.18 861.47 13062 -12201 -12201 2.1903 2.0906 1.0907 43074 2024-05-08 01:41:01,557 INFO [main.py:798]
{rank 0/64} MD step = 56400 step time: 00:00:00.364074 Performance: 36.486 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-08 01:41:08,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56400 11280 119.9 802.2 13141 -12339 -12339 2.1943 2.0942 1.0918 43142 2024-05-08 01:41:44,323 INFO [main.py:798]
{rank 0/64} MD step = 56500 step time: 00:00:00.335513 Performance: 36.492 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 01:41:51,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 119.06 867.58 13049 -12181 -12181 2.1977 2.0981 1.0938 43137 2024-05-08 01:42:27,140 INFO [main.py:798]
{rank 0/64} MD step = 56600 step time: 00:00:00.385630 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 01:42:38,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56600 11320 119.68 939.41 13117 -12178 -12178 2.203 2.1011 1.0964 43210 2024-05-08 01:43:14,067 INFO [main.py:798]
{rank 0/64} MD step = 56700 step time: 00:00:00.312817 Performance: 36.499 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 01:43:23,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56700 11340 119.21 858.52 13066 -12207 -12207 2.2078 2.1053 1.098 43240 2024-05-08 01:43:59,017 INFO [main.py:798]
{rank 0/64} MD step = 56800 step time: 00:00:00.359266 Performance: 36.502 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 01:44:04,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56800 11360 119.23 770.51 13068 -12298 -12298 2.2115 2.1099 1.0998 43288 2024-05-08 01:44:42,631 INFO [main.py:798]
{rank 0/64} MD step = 56900 step time: 00:00:00.416746 Performance: 36.507 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 01:44:51,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56900 11380 118.45 692.12 12982 -12290 -12290 2.2164 2.1123 1.1006 43346 2024-05-08 01:45:27,818 INFO [main.py:798]
{rank 0/64} MD step = 57000 step time: 00:00:00.355937 Performance: 36.510 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 01:45:34,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 11400 120.55 862 13213 -12351 -12351 2.2214 2.1164 1.1028 43408 2024-05-08 01:46:09,420 INFO [main.py:798]
{rank 0/64} MD step = 57100 step time: 00:00:00.349252 Performance: 36.518 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 01:46:14,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57100 11420 119.08 812.13 13051 -12239 -12239 2.2246 2.1214 1.103 43467 2024-05-08 01:46:55,418 INFO [main.py:798]
{rank 0/64} MD step = 57200 step time: 00:00:00.363264 Performance: 36.519 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 01:47:04,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57200 11440 120.08 947.51 13161 -12213 -12213 2.2279 2.1256 1.1041 43510 2024-05-08 01:47:42,194 INFO [main.py:798]
{rank 0/64} MD step = 57300 step time: 00:00:00.383581 Performance: 36.520 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 01:47:49,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57300 11460 119.59 810.76 13108 -12297 -12297 2.2329 2.1282 1.1055 43570 2024-05-08 01:48:26,153 INFO [main.py:798]
{rank 0/64} MD step = 57400 step time: 00:00:00.373499 Performance: 36.525 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 01:48:35,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57400 11480 119.49 830.61 13096 -12265 -12265 2.236 2.1299 1.1062 43636 2024-05-08 01:49:10,793 INFO [main.py:798]
{rank 0/64} MD step = 57500 step time: 00:00:00.337315 Performance: 36.528 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 01:49:18,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 11500 121.08 1085.7 13271 -12185 -12185 2.2402 2.135 1.1065 43688 2024-05-08 01:49:57,869 INFO [main.py:798]
{rank 0/64} MD step = 57600 step time: 00:00:00.366332 Performance: 36.528 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 01:50:09,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57600 11520 120.53 929.34 13210 -12281 -12281 2.2455 2.139 1.1071 43785 2024-05-08 01:50:44,707 INFO [main.py:798]
{rank 0/64} MD step = 57700 step time: 00:00:00.350137 Performance: 36.529 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 01:50:52,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57700 11540 118.44 729.65 12982 -12252 -12252 2.2471 2.1427 1.1104 43850 2024-05-08 01:51:28,098 INFO [main.py:798]
{rank 0/64} MD step = 57800 step time: 00:00:00.351745 Performance: 36.534 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 01:51:34,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57800 11560 118.85 950.43 13026 -12076 -12076 2.2512 2.1459 1.1125 43914 2024-05-08 01:52:14,333 INFO [main.py:798]
{rank 0/64} MD step = 57900 step time: 00:00:00.352920 Performance: 36.536 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 01:52:23,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57900 11580 119.68 697.6 13117 -12419 -12419 2.2529 2.1487 1.1151 43942 2024-05-08 01:53:00,841 INFO [main.py:798]
{rank 0/64} MD step = 58000 step time: 00:00:00.367327 Performance: 36.537 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 01:53:08,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 119.76 731.98 13126 -12394 -12394 2.2568 2.1514 1.1183 43992 2024-05-08 01:53:42,629 INFO [main.py:798]
{rank 0/64} MD step = 58100 step time: 00:00:00.333818 Performance: 36.544 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 01:53:49,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 11620 119.64 589.59 13113 -12523 -12523 2.2626 2.1537 1.1191 44038 2024-05-08 01:54:25,579 INFO [main.py:798]
{rank 0/64} MD step = 58200 step time: 00:00:00.339744 Performance: 36.550 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 01:54:34,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58200 11640 121.85 863.84 13355 -12491 -12491 2.2681 2.1589 1.1208 44067 2024-05-08 01:55:09,671 INFO [main.py:798]
{rank 0/64} MD step = 58300 step time: 00:00:00.352376 Performance: 36.554 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 01:55:15,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58300 11660 121.3 793.68 13294 -12500 -12500 2.2716 2.1634 1.1233 44144 2024-05-08 01:55:53,332 INFO [main.py:798]
{rank 0/64} MD step = 58400 step time: 00:00:00.437134 Performance: 36.559 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 01:56:02,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58400 11680 118.55 576.47 12993 -12417 -12417 2.2742 2.1683 1.125 44200 2024-05-08 01:56:36,673 INFO [main.py:798]
{rank 0/64} MD step = 58500 step time: 00:00:00.391709 Performance: 36.564 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 01:56:41,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 118.82 522.07 13023 -12500 -12500 2.2802 2.1705 1.1279 44277 2024-05-08 01:57:23,160 INFO [main.py:798]
{rank 0/64} MD step = 58600 step time: 00:00:00.386721 Performance: 36.565 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 01:57:29,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58600 11720 120.36 542.88 13192 -12649 -12649 2.2826 2.1742 1.1303 44323 2024-05-08 01:58:04,608 INFO [main.py:798]
{rank 0/64} MD step = 58700 step time: 00:00:00.341555 Performance: 36.573 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 01:58:13,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58700 11740 120.34 554.06 13190 -12636 -12636 2.2865 2.1801 1.1318 44390 2024-05-08 01:58:53,154 INFO [main.py:798]
{rank 0/64} MD step = 58800 step time: 00:00:00.344430 Performance: 36.571 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 01:59:03,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58800 11760 120.63 745.7 13221 -12475 -12475 2.2902 2.1828 1.1351 44453 2024-05-08 01:59:40,439 INFO [main.py:798]
{rank 0/64} MD step = 58900 step time: 00:00:00.378723 Performance: 36.571 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 01:59:48,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58900 11780 122.02 897.06 13373 -12476 -12476 2.294 2.1882 1.1367 44491 2024-05-08 02:00:26,262 INFO [main.py:798]
{rank 0/64} MD step = 59000 step time: 00:00:00.350777 Performance: 36.573 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:00:33,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 11800 119.04 631.83 13047 -12415 -12415 2.2993 2.1917 1.139 44575 2024-05-08 02:01:13,547 INFO [main.py:798]
{rank 0/64} MD step = 59100 step time: 00:00:00.419446 Performance: 36.573 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:01:24,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59100 11820 121.16 684.82 13279 -12595 -12595 2.3022 2.1953 1.1412 44620 2024-05-08 02:01:58,055 INFO [main.py:798]
{rank 0/64} MD step = 59200 step time: 00:00:00.370751 Performance: 36.576 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 02:02:03,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59200 11840 121.69 655.96 13337 -12681 -12681 2.3079 2.1986 1.1438 44698 2024-05-08 02:02:42,896 INFO [main.py:798]
{rank 0/64} MD step = 59300 step time: 00:00:00.372214 Performance: 36.580 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 02:02:49,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59300 11860 118.98 464.27 13041 -12577 -12577 2.3115 2.2026 1.1463 44754 2024-05-08 02:03:25,769 INFO [main.py:798]
{rank 0/64} MD step = 59400 step time: 00:00:00.341642 Performance: 36.585 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 02:03:35,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59400 11880 119.36 484.75 13082 -12598 -12598 2.3171 2.2045 1.148 44841 2024-05-08 02:04:13,701 INFO [main.py:798]
{rank 0/64} MD step = 59500 step time: 00:00:00.353841 Performance: 36.584 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 02:04:19,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 11900 120.29 696.33 13184 -12488 -12488 2.3207 2.2074 1.1503 44908 2024-05-08 02:04:55,685 INFO [main.py:798]
{rank 0/64} MD step = 59600 step time: 00:00:00.357838 Performance: 36.591 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 02:05:02,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 11920 120.69 704.41 13228 -12524 -12524 2.3251 2.2098 1.1524 44965 2024-05-08 02:05:42,568 INFO [main.py:798]
{rank 0/64} MD step = 59700 step time: 00:00:00.388229 Performance: 36.592 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 02:05:53,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59700 11940 121.32 667.52 13297 -12629 -12629 2.3297 2.2137 1.1536 45024 2024-05-08 02:06:27,238 INFO [main.py:798]
{rank 0/64} MD step = 59800 step time: 00:00:00.391033 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 02:06:36,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59800 11960 119.74 601.11 13124 -12523 -12523 2.336 2.2174 1.1561 45101 2024-05-08 02:07:13,634 INFO [main.py:798]
{rank 0/64} MD step = 59900 step time: 00:00:00.345397 Performance: 36.596 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 02:07:32,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59900 11980 120.08 664.88 13161 -12496 -12496 2.3394 2.222 1.1601 45142 2024-05-08 02:08:06,922 INFO [main.py:798]
{rank 0/64} MD step = 60000 step time: 00:00:00.320701 Performance: 36.588 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 02:08:18,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 118.7 453.45 13009 -12556 -12556 2.343 2.2277 1.1616 45227 2024-05-08 02:08:55,074 INFO [main.py:798]
{rank 0/64} MD step = 60100 step time: 00:00:00.322069 Performance: 36.587 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 02:09:04,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60100 12020 118.1 372.99 12944 -12571 -12571 2.3465 2.2316 1.1649 45288 2024-05-08 02:09:43,374 INFO [main.py:798]
{rank 0/64} MD step = 60200 step time: 00:00:00.377269 Performance: 36.586 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 02:09:53,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60200 12040 119.68 656.34 13117 -12461 -12461 2.3521 2.2336 1.1679 45368 2024-05-08 02:10:28,764 INFO [main.py:798]
{rank 0/64} MD step = 60300 step time: 00:00:00.315249 Performance: 36.588 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 02:10:44,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 12060 118.92 547.02 13034 -12487 -12487 2.3556 2.2359 1.1712 45447 2024-05-08 02:11:21,174 INFO [main.py:798]
{rank 0/64} MD step = 60400 step time: 00:00:00.318386 Performance: 36.581 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 02:11:30,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60400 12080 119.69 491.97 13119 -12627 -12627 2.3589 2.2385 1.1736 45507 2024-05-08 02:12:08,450 INFO [main.py:798]
{rank 0/64} MD step = 60500 step time: 00:00:00.365476 Performance: 36.581 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 02:12:23,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 12100 118.23 378.79 12959 -12580 -12580 2.3638 2.2425 1.1781 45563 2024-05-08 02:12:59,725 INFO [main.py:798]
{rank 0/64} MD step = 60600 step time: 00:00:00.354524 Performance: 36.576 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 02:13:11,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60600 12120 119.2 307.09 13064 -12757 -12757 2.3681 2.2476 1.1805 45587 2024-05-08 02:13:47,467 INFO [main.py:798]
{rank 0/64} MD step = 60700 step time: 00:00:00.344967 Performance: 36.575 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 02:14:08,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60700 12140 121.18 493.67 13282 -12788 -12788 2.3749 2.2522 1.1841 45675 2024-05-08 02:14:44,558 INFO [main.py:798]
{rank 0/64} MD step = 60800 step time: 00:00:00.351717 Performance: 36.563 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:14:53,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60800 12160 119.35 240.68 13081 -12840 -12840 2.3788 2.2559 1.1856 45728 2024-05-08 02:15:28,931 INFO [main.py:798]
{rank 0/64} MD step = 60900 step time: 00:00:00.359721 Performance: 36.567 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:15:35,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60900 12180 119.81 487.4 13131 -12644 -12644 2.3825 2.2621 1.1877 45840 2024-05-08 02:16:13,363 INFO [main.py:798]
{rank 0/64} MD step = 61000 step time: 00:00:00.357240 Performance: 36.570 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:16:23,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 12200 120.95 698.34 13256 -12558 -12558 2.3872 2.2671 1.1902 45892 2024-05-08 02:17:00,942 INFO [main.py:798]
{rank 0/64} MD step = 61100 step time: 00:00:00.348444 Performance: 36.570 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:17:16,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61100 12220 120.84 726.68 13244 -12518 -12518 2.392 2.2697 1.193 45950 2024-05-08 02:17:53,062 INFO [main.py:798]
{rank 0/64} MD step = 61200 step time: 00:00:00.342044 Performance: 36.564 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:18:01,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61200 12240 120.26 431.31 13180 -12749 -12749 2.3966 2.2755 1.1968 45988 2024-05-08 02:18:39,181 INFO [main.py:798]
{rank 0/64} MD step = 61300 step time: 00:00:00.400101 Performance: 36.565 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:18:48,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61300 12260 120.45 575.21 13202 -12627 -12627 2.402 2.2794 1.1988 46072 2024-05-08 02:19:23,568 INFO [main.py:798]
{rank 0/64} MD step = 61400 step time: 00:00:00.362547 Performance: 36.569 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:19:40,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61400 12280 120.51 584.12 13208 -12624 -12624 2.4063 2.2836 1.2008 46119 2024-05-08 02:20:17,330 INFO [main.py:798]
{rank 0/64} MD step = 61500 step time: 00:00:00.402741 Performance: 36.560 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:20:27,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 12300 119.32 337.78 13077 -12740 -12740 2.4087 2.2858 1.204 46190 2024-05-08 02:21:02,695 INFO [main.py:798]
{rank 0/64} MD step = 61600 step time: 00:00:00.356301 Performance: 36.563 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:21:14,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61600 12320 118.07 251.46 12940 -12689 -12689 2.4128 2.2901 1.2075 46243 2024-05-08 02:21:49,780 INFO [main.py:798]
{rank 0/64} MD step = 61700 step time: 00:00:00.355853 Performance: 36.563 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:21:57,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61700 12340 120.67 736.84 13226 -12489 -12489 2.4162 2.2938 1.211 46334 2024-05-08 02:22:33,190 INFO [main.py:798]
{rank 0/64} MD step = 61800 step time: 00:00:00.373042 Performance: 36.568 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:22:43,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61800 12360 119.95 428.24 13147 -12719 -12719 2.4211 2.2978 1.2129 46385 2024-05-08 02:23:18,685 INFO [main.py:798]
{rank 0/64} MD step = 61900 step time: 00:00:00.431268 Performance: 36.570 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:23:31,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61900 12380 121.08 714.37 13271 -12556 -12556 2.4233 2.3021 1.2168 46447 2024-05-08 02:24:06,723 INFO [main.py:798]
{rank 0/64} MD step = 62000 step time: 00:00:00.383009 Performance: 36.569 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:24:20,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 12400 121.34 789.98 13299 -12509 -12509 2.4256 2.3064 1.2195 46512 2024-05-08 02:24:58,632 INFO [main.py:798]
{rank 0/64} MD step = 62100 step time: 00:00:00.358484 Performance: 36.563 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:25:07,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62100 12420 120.4 774.37 13196 -12422 -12422 2.4284 2.311 1.2216 46578 2024-05-08 02:25:45,241 INFO [main.py:798]
{rank 0/64} MD step = 62200 step time: 00:00:00.349326 Performance: 36.564 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:25:53,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62200 12440 119.69 618.76 13118 -12499 -12499 2.4319 2.3134 1.2234 46650 2024-05-08 02:26:33,581 INFO [main.py:798]
{rank 0/64} MD step = 62300 step time: 00:00:00.387218 Performance: 36.563 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:26:50,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62300 12460 119.34 543.37 13080 -12536 -12536 2.4365 2.3174 1.2247 46704 2024-05-08 02:27:29,781 INFO [main.py:798]
{rank 0/64} MD step = 62400 step time: 00:00:00.424283 Performance: 36.552 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 02:27:37,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62400 12480 120.37 609.09 13193 -12584 -12584 2.442 2.3222 1.2258 46802 2024-05-08 02:28:12,016 INFO [main.py:798]
{rank 0/64} MD step = 62500 step time: 00:00:00.354193 Performance: 36.558 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 02:28:21,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 12500 118.42 353.48 12979 -12626 -12626 2.4457 2.3259 1.2281 46891 2024-05-08 02:29:01,195 INFO [main.py:798]
{rank 0/64} MD step = 62600 step time: 00:00:00.370062 Performance: 36.556 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 02:29:08,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62600 12520 118.46 449.86 12984 -12534 -12534 2.4497 2.33 1.2306 46957 2024-05-08 02:29:48,852 INFO [main.py:798]
{rank 0/64} MD step = 62700 step time: 00:00:00.399129 Performance: 36.555 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 02:29:58,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62700 12540 119.42 568.73 13088 -12520 -12520 2.454 2.3352 1.2334 46991 2024-05-08 02:30:37,348 INFO [main.py:798]
{rank 0/64} MD step = 62800 step time: 00:00:00.411845 Performance: 36.554 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 02:31:01,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62800 12560 119.49 537.52 13096 -12559 -12559 2.4585 2.3401 1.2334 47079 2024-05-08 02:31:39,914 INFO [main.py:798]
{rank 0/64} MD step = 62900 step time: 00:00:00.415324 Performance: 36.535 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:31:48,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62900 12580 120.4 677.28 13196 -12519 -12519 2.4612 2.3422 1.2345 47154 2024-05-08 02:32:24,298 INFO [main.py:798]
{rank 0/64} MD step = 63000 step time: 00:00:00.366675 Performance: 36.538 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:32:32,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 12600 120.26 603.76 13181 -12577 -12577 2.4649 2.3459 1.2353 47204 2024-05-08 02:33:07,953 INFO [main.py:798]
{rank 0/64} MD step = 63100 step time: 00:00:00.416104 Performance: 36.543 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 02:33:21,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63100 12620 120.81 692.87 13241 -12548 -12548 2.471 2.3509 1.2379 47277 2024-05-08 02:33:58,112 INFO [main.py:798]
{rank 0/64} MD step = 63200 step time: 00:00:00.332306 Performance: 36.539 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 02:34:08,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63200 12640 120.54 747.43 13212 -12464 -12464 2.4775 2.3566 1.2406 47371 2024-05-08 02:34:47,862 INFO [main.py:798]
{rank 0/64} MD step = 63300 step time: 00:00:00.342084 Performance: 36.536 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:34:59,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63300 12660 120.89 869.23 13250 -12381 -12381 2.4811 2.3605 1.2437 47399 2024-05-08 02:35:34,963 INFO [main.py:798]
{rank 0/64} MD step = 63400 step time: 00:00:00.374535 Performance: 36.537 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:35:41,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63400 12680 119.16 753.98 13060 -12306 -12306 2.4863 2.3663 1.2458 47453 2024-05-08 02:36:20,989 INFO [main.py:798]
{rank 0/64} MD step = 63500 step time: 00:00:00.370380 Performance: 36.538 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:36:33,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 12700 119.89 783.91 13140 -12356 -12356 2.4911 2.3713 1.2453 47499 2024-05-08 02:37:08,153 INFO [main.py:798]
{rank 0/64} MD step = 63600 step time: 00:00:00.345741 Performance: 36.538 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:37:18,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63600 12720 118.91 505 13033 -12528 -12528 2.4954 2.3775 1.2473 47561 2024-05-08 02:37:58,569 INFO [main.py:798]
{rank 0/64} MD step = 63700 step time: 00:00:00.389756 Performance: 36.534 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:38:11,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63700 12740 118.17 487.96 12952 -12464 -12464 2.4995 2.3836 1.2504 47640 2024-05-08 02:38:47,160 INFO [main.py:798]
{rank 0/64} MD step = 63800 step time: 00:00:00.332713 Performance: 36.533 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:38:55,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63800 12760 121.87 972.5 13357 -12385 -12385 2.502 2.3895 1.2522 47708 2024-05-08 02:39:31,578 INFO [main.py:798]
{rank 0/64} MD step = 63900 step time: 00:00:00.409658 Performance: 36.536 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:39:47,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63900 12780 121.31 688.2 13296 -12607 -12607 2.5064 2.3926 1.255 47773 2024-05-08 02:40:24,275 INFO [main.py:798]
{rank 0/64} MD step = 64000 step time: 00:00:00.354764 Performance: 36.530 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:40:32,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 12800 118.59 524.4 12997 -12473 -12473 2.5102 2.3956 1.2567 47827 2024-05-08 02:41:13,347 INFO [main.py:798]
{rank 0/64} MD step = 64100 step time: 00:00:00.360501 Performance: 36.528 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:41:30,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64100 12820 119.1 654.64 13054 -12399 -12399 2.5113 2.4005 1.2592 47908 2024-05-08 02:42:06,317 INFO [main.py:798]
{rank 0/64} MD step = 64200 step time: 00:00:00.344014 Performance: 36.521 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:42:14,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64200 12840 121.54 1221.9 13321 -12099 -12099 2.5159 2.406 1.2621 47949 2024-05-08 02:42:51,490 INFO [main.py:798]
{rank 0/64} MD step = 64300 step time: 00:00:00.368547 Performance: 36.523 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:43:05,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64300 12860 119.04 828.34 13047 -12218 -12218 2.5192 2.4108 1.2655 48013 2024-05-08 02:43:39,845 INFO [main.py:798]
{rank 0/64} MD step = 64400 step time: 00:00:00.362324 Performance: 36.522 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:43:52,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64400 12880 116.9 633.14 12812 -12179 -12179 2.5229 2.4163 1.267 48065 2024-05-08 02:44:29,751 INFO [main.py:798]
{rank 0/64} MD step = 64500 step time: 00:00:00.383732 Performance: 36.519 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:44:41,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 12900 118.41 779.94 12977 -12198 -12198 2.5269 2.4224 1.2681 48132 2024-05-08 02:45:17,156 INFO [main.py:798]
{rank 0/64} MD step = 64600 step time: 00:00:00.364012 Performance: 36.519 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:45:23,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64600 12920 120.84 1003 13245 -12242 -12242 2.5314 2.4278 1.27 48216 2024-05-08 02:46:03,716 INFO [main.py:798]
{rank 0/64} MD step = 64700 step time: 00:00:00.372117 Performance: 36.520 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:46:14,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64700 12940 119.05 873.8 13048 -12174 -12174 2.5376 2.4319 1.2699 48270 2024-05-08 02:46:51,214 INFO [main.py:798]
{rank 0/64} MD step = 64800 step time: 00:00:00.375955 Performance: 36.520 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:46:59,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64800 12960 119.77 979.2 13127 -12147 -12147 2.5392 2.4356 1.2737 48316 2024-05-08 02:47:37,325 INFO [main.py:798]
{rank 0/64} MD step = 64900 step time: 00:00:00.372843 Performance: 36.521 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:47:54,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64900 12980 118.79 801.18 13020 -12218 -12218 2.5429 2.4417 1.2768 48371 2024-05-08 02:48:30,774 INFO [main.py:798]
{rank 0/64} MD step = 65000 step time: 00:00:00.384498 Performance: 36.514 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:48:40,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 13000 119.88 1154.4 13139 -11985 -11985 2.5479 2.4442 1.2792 48450 2024-05-08 02:49:15,671 INFO [main.py:798]
{rank 0/64} MD step = 65100 step time: 00:00:00.337852 Performance: 36.517 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:49:25,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65100 13020 120.55 911.53 13212 -12301 -12301 2.5523 2.4501 1.2807 48507 2024-05-08 02:50:01,979 INFO [main.py:798]
{rank 0/64} MD step = 65200 step time: 00:00:00.350736 Performance: 36.518 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:50:09,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 13040 119.72 921.9 13121 -12199 -12199 2.5563 2.4549 1.2811 48532 2024-05-08 02:50:47,196 INFO [main.py:798]
{rank 0/64} MD step = 65300 step time: 00:00:00.333135 Performance: 36.520 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:50:56,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65300 13060 119.63 995.69 13112 -12116 -12116 2.5616 2.4598 1.284 48590 2024-05-08 02:51:34,145 INFO [main.py:798]
{rank 0/64} MD step = 65400 step time: 00:00:00.360723 Performance: 36.521 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:51:44,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 13080 119.6 1090.5 13109 -12018 -12018 2.565 2.4644 1.2865 48646 2024-05-08 02:52:21,412 INFO [main.py:798]
{rank 0/64} MD step = 65500 step time: 00:00:00.365708 Performance: 36.521 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:52:33,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 13100 119.05 867.55 13047 -12180 -12180 2.5686 2.4689 1.2871 48686 2024-05-08 02:53:10,677 INFO [main.py:798]
{rank 0/64} MD step = 65600 step time: 00:00:00.349079 Performance: 36.519 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:53:25,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65600 13120 120.62 922.62 13220 -12297 -12297 2.5754 2.4732 1.2883 48764 2024-05-08 02:53:58,880 INFO [main.py:798]
{rank 0/64} MD step = 65700 step time: 00:00:00.379085 Performance: 36.518 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:54:08,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65700 13140 120.26 915.92 13181 -12265 -12265 2.5801 2.4755 1.2895 48825 2024-05-08 02:54:45,820 INFO [main.py:798]
{rank 0/64} MD step = 65800 step time: 00:00:00.337864 Performance: 36.518 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:54:55,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65800 13160 118.89 706.94 13031 -12324 -12324 2.5867 2.4797 1.2925 48874 2024-05-08 02:55:33,858 INFO [main.py:798]
{rank 0/64} MD step = 65900 step time: 00:00:00.360892 Performance: 36.517 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:55:42,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65900 13180 118.97 762.2 13039 -12277 -12277 2.5915 2.4865 1.295 48928 2024-05-08 02:56:21,873 INFO [main.py:798]
{rank 0/64} MD step = 66000 step time: 00:00:00.387874 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:56:31,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 121.3 1113.9 13294 -12181 -12181 2.5953 2.493 1.2973 48971 2024-05-08 02:57:09,445 INFO [main.py:798]
{rank 0/64} MD step = 66100 step time: 00:00:00.428037 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:57:19,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66100 13220 119.11 791.9 13055 -12263 -12263 2.5999 2.4974 1.2987 49051 2024-05-08 02:57:54,290 INFO [main.py:798]
{rank 0/64} MD step = 66200 step time: 00:00:00.392101 Performance: 36.519 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 02:57:59,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66200 13240 120.11 865.99 13164 -12298 -12298 2.6036 2.5033 1.3015 49111 2024-05-08 02:58:36,952 INFO [main.py:798]
{rank 0/64} MD step = 66300 step time: 00:00:00.374320 Performance: 36.524 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:58:46,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66300 13260 118.91 814.45 13032 -12218 -12218 2.6099 2.5087 1.301 49176 2024-05-08 02:59:21,455 INFO [main.py:798]
{rank 0/64} MD step = 66400 step time: 00:00:00.353449 Performance: 36.528 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 02:59:28,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66400 13280 121.1 1183.5 13273 -12089 -12089 2.6148 2.5117 1.3044 49243 2024-05-08 03:00:06,499 INFO [main.py:798]
{rank 0/64} MD step = 66500 step time: 00:00:00.343577 Performance: 36.530 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 03:00:13,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 119.93 974.33 13144 -12170 -12170 2.6197 2.5151 1.3058 49282 2024-05-08 03:00:50,388 INFO [main.py:798]
{rank 0/64} MD step = 66600 step time: 00:00:00.371397 Performance: 36.534 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 03:01:00,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66600 13320 120.22 966.22 13176 -12210 -12210 2.6249 2.519 1.3082 49324 2024-05-08 03:01:36,474 INFO [main.py:798]
{rank 0/64} MD step = 66700 step time: 00:00:00.364382 Performance: 36.536 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 03:01:48,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66700 13340 120.44 995.37 13200 -12205 -12205 2.6305 2.5232 1.3092 49396 2024-05-08 03:02:24,981 INFO [main.py:798]
{rank 0/64} MD step = 66800 step time: 00:00:00.351042 Performance: 36.534 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 03:02:32,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66800 13360 119.51 943.55 13098 -12155 -12155 2.6341 2.5272 1.3089 49422 2024-05-08 03:03:07,442 INFO [main.py:798]
{rank 0/64} MD step = 66900 step time: 00:00:00.324489 Performance: 36.540 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:03:18,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66900 13380 119.78 991.14 13127 -12136 -12136 2.6401 2.5306 1.3086 49477 2024-05-08 03:03:55,354 INFO [main.py:798]
{rank 0/64} MD step = 67000 step time: 00:00:00.388168 Performance: 36.539 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:04:03,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 13400 120.06 1062.1 13159 -12097 -12097 2.6453 2.5368 1.3105 49550 2024-05-08 03:04:44,388 INFO [main.py:798]
{rank 0/64} MD step = 67100 step time: 00:00:00.372761 Performance: 36.537 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 03:04:51,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67100 13420 120.48 972.66 13204 -12232 -12232 2.6492 2.541 1.3131 49584 2024-05-08 03:05:28,324 INFO [main.py:798]
{rank 0/64} MD step = 67200 step time: 00:00:00.391694 Performance: 36.541 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:05:40,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67200 13440 120.12 1000.6 13165 -12165 -12165 2.6562 2.5456 1.3154 49659 2024-05-08 03:06:17,232 INFO [main.py:798]
{rank 0/64} MD step = 67300 step time: 00:00:00.382983 Performance: 36.539 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:06:25,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67300 13460 120.34 1047.1 13190 -12143 -12143 2.6611 2.5489 1.3182 49711 2024-05-08 03:07:02,891 INFO [main.py:798]
{rank 0/64} MD step = 67400 step time: 00:00:00.335379 Performance: 36.541 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:07:13,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67400 13480 120.47 1020.9 13203 -12182 -12182 2.6663 2.5525 1.3195 49763 2024-05-08 03:07:49,438 INFO [main.py:798]
{rank 0/64} MD step = 67500 step time: 00:00:00.427992 Performance: 36.542 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:08:02,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 119.15 870.59 13059 -12188 -12188 2.6705 2.5581 1.3207 49837 2024-05-08 03:08:39,745 INFO [main.py:798]
{rank 0/64} MD step = 67600 step time: 00:00:00.350481 Performance: 36.538 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 03:08:49,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 13520 120.16 1077.4 13169 -12092 -12092 2.6758 2.5616 1.3228 49903 2024-05-08 03:09:25,546 INFO [main.py:798]
{rank 0/64} MD step = 67700 step time: 00:00:00.383536 Performance: 36.540 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:09:36,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67700 13540 119.8 1033.4 13130 -12096 -12096 2.6832 2.5671 1.3268 49921 2024-05-08 03:10:14,097 INFO [main.py:798]
{rank 0/64} MD step = 67800 step time: 00:00:00.336344 Performance: 36.539 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:10:24,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 13560 122.5 1383.5 13426 -12042 -12042 2.688 2.5723 1.3271 50007 2024-05-08 03:10:59,106 INFO [main.py:798]
{rank 0/64} MD step = 67900 step time: 00:00:00.361880 Performance: 36.541 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:11:15,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67900 13580 119.22 883 13066 -12183 -12183 2.6928 2.5764 1.3286 50047 2024-05-08 03:11:51,277 INFO [main.py:798]
{rank 0/64} MD step = 68000 step time: 00:00:00.331395 Performance: 36.536 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 03:12:01,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 13600 117.65 553.7 12894 -12341 -12341 2.6977 2.5816 1.3327 50121 2024-05-08 03:12:37,966 INFO [main.py:798]
{rank 0/64} MD step = 68100 step time: 00:00:00.370112 Performance: 36.536 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 03:12:48,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68100 13620 119.22 878.98 13067 -12188 -12188 2.702 2.5853 1.3335 50173 2024-05-08 03:13:27,390 INFO [main.py:798]
{rank 0/64} MD step = 68200 step time: 00:00:00.410994 Performance: 36.534 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 03:13:35,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68200 13640 119.59 850.07 13108 -12258 -12258 2.7074 2.5884 1.3349 50243 2024-05-08 03:14:10,624 INFO [main.py:798]
{rank 0/64} MD step = 68300 step time: 00:00:00.339616 Performance: 36.539 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 03:14:18,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68300 13660 120.77 1020.2 13237 -12216 -12216 2.7118 2.5929 1.3358 50259 2024-05-08 03:14:54,812 INFO [main.py:798]
{rank 0/64} MD step = 68400 step time: 00:00:00.330059 Performance: 36.542 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:15:07,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68400 13680 121.77 1288.9 13346 -12057 -12057 2.7168 2.5985 1.3375 50349 2024-05-08 03:15:44,717 INFO [main.py:798]
{rank 0/64} MD step = 68500 step time: 00:00:00.337667 Performance: 36.539 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:15:55,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 120.26 963.05 13181 -12218 -12218 2.7211 2.6026 1.3409 50400 2024-05-08 03:16:30,974 INFO [main.py:798]
{rank 0/64} MD step = 68600 step time: 00:00:00.355052 Performance: 36.540 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:16:38,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68600 13720 117.99 720.31 12932 -12211 -12211 2.7245 2.6078 1.3425 50454 2024-05-08 03:17:15,535 INFO [main.py:798]
{rank 0/64} MD step = 68700 step time: 00:00:00.336018 Performance: 36.543 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:17:24,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68700 13740 119.97 1117 13149 -12032 -12032 2.7291 2.6142 1.3442 50525 2024-05-08 03:18:02,614 INFO [main.py:798]
{rank 0/64} MD step = 68800 step time: 00:00:00.385464 Performance: 36.544 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:18:19,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68800 13760 120.15 1160.8 13168 -12007 -12007 2.7328 2.6194 1.3454 50554 2024-05-08 03:18:55,437 INFO [main.py:798]
{rank 0/64} MD step = 68900 step time: 00:00:00.359206 Performance: 36.537 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 03:19:04,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 13780 121.64 1398.4 13332 -11933 -11933 2.7376 2.6251 1.3477 50617 2024-05-08 03:19:38,485 INFO [main.py:798]
{rank 0/64} MD step = 69000 step time: 00:00:00.340563 Performance: 36.542 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:19:51,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 13800 120.17 1276.7 13171 -11894 -11894 2.743 2.6302 1.3497 50654 2024-05-08 03:20:28,074 INFO [main.py:798]
{rank 0/64} MD step = 69100 step time: 00:00:00.377798 Performance: 36.540 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:20:36,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 13820 121.91 1357.4 13362 -12004 -12004 2.7466 2.633 1.3526 50713 2024-05-08 03:21:15,445 INFO [main.py:798]
{rank 0/64} MD step = 69200 step time: 00:00:00.321369 Performance: 36.539 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:21:28,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69200 13840 119.97 1062.2 13148 -12086 -12086 2.7498 2.6385 1.3544 50754 2024-05-08 03:22:04,061 INFO [main.py:798]
{rank 0/64} MD step = 69300 step time: 00:00:00.386387 Performance: 36.538 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 03:22:16,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69300 13860 120.56 1358.8 13214 -11855 -11855 2.7552 2.6412 1.355 50814 2024-05-08 03:22:50,830 INFO [main.py:798]
{rank 0/64} MD step = 69400 step time: 00:00:00.360662 Performance: 36.539 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:22:57,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69400 13880 119.12 908.8 13055 -12147 -12147 2.7613 2.6457 1.3559 50883 2024-05-08 03:23:32,157 INFO [main.py:798]
{rank 0/64} MD step = 69500 step time: 00:00:00.375959 Performance: 36.545 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:23:41,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 120.04 1218.4 13156 -11938 -11938 2.7652 2.6485 1.3568 50948 2024-05-08 03:24:17,248 INFO [main.py:798]
{rank 0/64} MD step = 69600 step time: 00:00:00.354922 Performance: 36.548 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:24:25,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69600 13920 120.66 1204 13224 -12020 -12020 2.7699 2.6534 1.3596 51000 2024-05-08 03:25:00,761 INFO [main.py:798]
{rank 0/64} MD step = 69700 step time: 00:00:00.368584 Performance: 36.552 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:25:13,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69700 13940 120.62 1280.2 13220 -11940 -11940 2.7744 2.6559 1.3607 51079 2024-05-08 03:25:51,542 INFO [main.py:798]
{rank 0/64} MD step = 69800 step time: 00:00:00.349547 Performance: 36.548 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:25:57,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69800 13960 119.42 1201.4 13088 -11887 -11887 2.7806 2.6602 1.3618 51142 2024-05-08 03:26:35,957 INFO [main.py:798]
{rank 0/64} MD step = 69900 step time: 00:00:00.312857 Performance: 36.551 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:26:49,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69900 13980 119.2 1090.7 13064 -11973 -11973 2.7854 2.6637 1.364 51201 2024-05-08 03:27:27,482 INFO [main.py:798]
{rank 0/64} MD step = 70000 step time: 00:00:00.374564 Performance: 36.546 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:27:39,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 120.08 1032 13161 -12129 -12129 2.7903 2.6683 1.365 51250 2024-05-08 03:28:16,140 INFO [main.py:798]
{rank 0/64} MD step = 70100 step time: 00:00:00.381970 Performance: 36.545 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:28:24,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 14020 119.14 882.54 13058 -12175 -12175 2.7966 2.6715 1.3659 51308 2024-05-08 03:29:00,905 INFO [main.py:798]
{rank 0/64} MD step = 70200 step time: 00:00:00.369769 Performance: 36.548 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:29:09,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70200 14040 119.99 946.24 13151 -12205 -12205 2.8015 2.676 1.3662 51339 2024-05-08 03:29:46,235 INFO [main.py:798]
{rank 0/64} MD step = 70300 step time: 00:00:00.381549 Performance: 36.550 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:29:53,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70300 14060 119.7 777.67 13120 -12342 -12342 2.805 2.6808 1.3689 51402 2024-05-08 03:30:30,584 INFO [main.py:798]
{rank 0/64} MD step = 70400 step time: 00:00:00.363463 Performance: 36.553 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 03:30:36,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70400 14080 119.02 854.67 13044 -12190 -12190 2.8093 2.6855 1.3711 51472 2024-05-08 03:31:13,571 INFO [main.py:798]
{rank 0/64} MD step = 70500 step time: 00:00:00.343450 Performance: 36.558 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 03:31:20,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 14100 119.8 965.16 13130 -12165 -12165 2.8135 2.6908 1.3721 51508 2024-05-08 03:31:57,593 INFO [main.py:798]
{rank 0/64} MD step = 70600 step time: 00:00:00.388777 Performance: 36.561 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 03:32:05,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 14120 118.77 715.48 13018 -12302 -12302 2.8181 2.6947 1.3743 51570 2024-05-08 03:32:41,040 INFO [main.py:798]
{rank 0/64} MD step = 70700 step time: 00:00:00.371313 Performance: 36.565 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 03:32:48,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70700 14140 119.53 852.86 13101 -12248 -12248 2.8219 2.6989 1.3747 51579 2024-05-08 03:33:24,141 INFO [main.py:798]
{rank 0/64} MD step = 70800 step time: 00:00:00.397007 Performance: 36.570 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 03:33:29,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70800 14160 119.8 824.37 13130 -12306 -12306 2.827 2.7032 1.3771 51664 2024-05-08 03:34:08,027 INFO [main.py:798]
{rank 0/64} MD step = 70900 step time: 00:00:00.369143 Performance: 36.574 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 03:34:15,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70900 14180 120.51 810.71 13208 -12397 -12397 2.8311 2.7091 1.3785 51708 2024-05-08 03:34:51,766 INFO [main.py:798]
{rank 0/64} MD step = 71000 step time: 00:00:00.328173 Performance: 36.578 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 03:34:57,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 14200 120.52 866.13 13209 -12343 -12343 2.8372 2.714 1.3797 51787 2024-05-08 03:35:37,936 INFO [main.py:798]
{rank 0/64} MD step = 71100 step time: 00:00:00.446090 Performance: 36.579 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 03:35:45,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71100 14220 120.92 881.03 13253 -12372 -12372 2.8426 2.7178 1.3807 51828 2024-05-08 03:36:20,244 INFO [main.py:798]
{rank 0/64} MD step = 71200 step time: 00:00:00.358312 Performance: 36.584 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 03:36:26,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71200 14240 121.1 974.48 13273 -12298 -12298 2.8459 2.7227 1.3831 51902 2024-05-08 03:37:03,563 INFO [main.py:798]
{rank 0/64} MD step = 71300 step time: 00:00:00.363477 Performance: 36.588 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 03:37:09,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71300 14260 120.36 886.96 13192 -12305 -12305 2.8508 2.7269 1.3863 51950 2024-05-08 03:37:51,722 INFO [main.py:798]
{rank 0/64} MD step = 71400 step time: 00:00:00.434972 Performance: 36.587 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 03:38:05,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71400 14280 120.11 803.12 13165 -12361 -12361 2.8571 2.7316 1.3868 52016 2024-05-08 03:38:39,942 INFO [main.py:798]
{rank 0/64} MD step = 71500 step time: 00:00:00.361563 Performance: 36.586 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 03:38:52,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 14300 119.87 849.92 13138 -12288 -12288 2.862 2.7345 1.3891 52079 2024-05-08 03:39:31,493 INFO [main.py:798]
{rank 0/64} MD step = 71600 step time: 00:00:00.409621 Performance: 36.582 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 03:39:37,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71600 14320 119.6 745.2 13108 -12363 -12363 2.8657 2.7378 1.3921 52133 2024-05-08 03:40:13,692 INFO [main.py:798]
{rank 0/64} MD step = 71700 step time: 00:00:00.344029 Performance: 36.587 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 03:40:21,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71700 14340 121 848.84 13261 -12412 -12412 2.8702 2.7434 1.3928 52176 2024-05-08 03:40:57,401 INFO [main.py:798]
{rank 0/64} MD step = 71800 step time: 00:00:00.398334 Performance: 36.591 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 03:41:08,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71800 14360 120.1 967.4 13163 -12196 -12196 2.8758 2.7462 1.393 52244 2024-05-08 03:41:45,288 INFO [main.py:798]
{rank 0/64} MD step = 71900 step time: 00:00:00.385219 Performance: 36.590 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 03:41:52,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71900 14380 118.71 951.62 13011 -12059 -12059 2.8818 2.7522 1.3954 52310 2024-05-08 03:42:28,378 INFO [main.py:798]
{rank 0/64} MD step = 72000 step time: 00:00:00.334417 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 03:42:36,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 14400 120.68 1132.2 13227 -12095 -12095 2.8878 2.7571 1.3963 52347 2024-05-08 03:43:12,630 INFO [main.py:798]
{rank 0/64} MD step = 72100 step time: 00:00:00.382582 Performance: 36.598 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 03:43:17,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72100 14420 120.12 968.8 13166 -12197 -12197 2.8927 2.7602 1.3966 52378 2024-05-08 03:43:58,174 INFO [main.py:798]
{rank 0/64} MD step = 72200 step time: 00:00:00.327794 Performance: 36.599 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 03:44:05,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72200 14440 119.32 1085.9 13077 -11991 -11991 2.8977 2.7648 1.3966 52430 2024-05-08 03:44:40,361 INFO [main.py:798]
{rank 0/64} MD step = 72300 step time: 00:00:00.354623 Performance: 36.605 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 03:44:46,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72300 14460 120.85 948.18 13245 -12297 -12297 2.902 2.7691 1.398 52471 2024-05-08 03:45:24,564 INFO [main.py:798]
{rank 0/64} MD step = 72400 step time: 00:00:00.392081 Performance: 36.608 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 03:45:31,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72400 14480 120.59 958.55 13217 -12259 -12259 2.9079 2.7759 1.3984 52520 2024-05-08 03:46:09,822 INFO [main.py:798]
{rank 0/64} MD step = 72500 step time: 00:00:00.344557 Performance: 36.610 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 03:46:16,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 14500 119.82 935.14 13133 -12198 -12198 2.9129 2.7829 1.4016 52545 2024-05-08 03:46:53,242 INFO [main.py:798]
{rank 0/64} MD step = 72600 step time: 00:00:00.349594 Performance: 36.614 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 03:47:03,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72600 14520 120.89 1074.5 13249 -12175 -12175 2.9168 2.7876 1.4031 52644 2024-05-08 03:47:38,431 INFO [main.py:798]
{rank 0/64} MD step = 72700 step time: 00:00:00.382423 Performance: 36.616 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 03:47:43,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72700 14540 121.37 965.93 13302 -12336 -12336 2.9207 2.7893 1.4037 52677 2024-05-08 03:48:20,206 INFO [main.py:798]
{rank 0/64} MD step = 72800 step time: 00:00:00.352212 Performance: 36.622 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 03:48:27,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72800 14560 120.18 925.08 13172 -12247 -12247 2.9273 2.7929 1.4054 52712 2024-05-08 03:49:02,324 INFO [main.py:798]
{rank 0/64} MD step = 72900 step time: 00:00:00.333277 Performance: 36.628 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 03:49:12,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72900 14580 119.77 875.44 13127 -12251 -12251 2.9329 2.7967 1.4073 52769 2024-05-08 03:49:54,177 INFO [main.py:798]
{rank 0/64} MD step = 73000 step time: 00:00:00.357152 Performance: 36.623 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 03:50:01,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 14600 119.58 826.21 13106 -12280 -12280 2.938 2.7997 1.4086 52829 2024-05-08 03:50:36,534 INFO [main.py:798]
{rank 0/64} MD step = 73100 step time: 00:00:00.367440 Performance: 36.628 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 03:50:44,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73100 14620 119.35 909.01 13081 -12172 -12172 2.9444 2.8028 1.4096 52848 2024-05-08 03:51:21,025 INFO [main.py:798]
{rank 0/64} MD step = 73200 step time: 00:00:00.388052 Performance: 36.631 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 03:51:27,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73200 14640 119.79 769.43 13129 -12360 -12360 2.9497 2.806 1.4116 52929 2024-05-08 03:52:04,262 INFO [main.py:798]
{rank 0/64} MD step = 73300 step time: 00:00:00.383307 Performance: 36.635 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 03:52:11,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73300 14660 119.86 741.03 13137 -12396 -12396 2.9549 2.8067 1.413 52970 2024-05-08 03:52:50,310 INFO [main.py:798]
{rank 0/64} MD step = 73400 step time: 00:00:00.377931 Performance: 36.636 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 03:52:57,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73400 14680 118.85 488.1 13026 -12538 -12538 2.9599 2.8105 1.4151 53054 2024-05-08 03:53:34,214 INFO [main.py:798]
{rank 0/64} MD step = 73500 step time: 00:00:00.366098 Performance: 36.639 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 03:53:40,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 14700 120.18 842.23 13172 -12329 -12329 2.966 2.8167 1.4179 53133 2024-05-08 03:54:16,456 INFO [main.py:798]
{rank 0/64} MD step = 73600 step time: 00:00:00.385927 Performance: 36.645 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 03:54:22,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73600 14720 117.56 648.79 12885 -12236 -12236 2.9715 2.8208 1.4195 53190 2024-05-08 03:54:58,177 INFO [main.py:798]
{rank 0/64} MD step = 73700 step time: 00:00:00.349754 Performance: 36.650 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 03:55:06,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73700 14740 119.1 635.27 13054 -12419 -12419 2.9761 2.8249 1.4203 53210 2024-05-08 03:55:46,900 INFO [main.py:798]
{rank 0/64} MD step = 73800 step time: 00:00:00.377024 Performance: 36.649 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 03:55:54,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73800 14760 121.61 1030.2 13329 -12299 -12299 2.9811 2.8309 1.4201 53295 2024-05-08 03:56:29,505 INFO [main.py:798]
{rank 0/64} MD step = 73900 step time: 00:00:00.348459 Performance: 36.653 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 03:56:36,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73900 14780 120.08 750.47 13161 -12411 -12411 2.9844 2.8357 1.4208 53334 2024-05-08 03:57:12,201 INFO [main.py:798]
{rank 0/64} MD step = 74000 step time: 00:00:00.353866 Performance: 36.658 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 03:57:20,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 14800 121.04 937.88 13266 -12328 -12328 2.9909 2.84 1.4225 53417 2024-05-08 03:57:55,898 INFO [main.py:798]
{rank 0/64} MD step = 74100 step time: 00:00:00.360732 Performance: 36.662 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 03:58:04,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74100 14820 121.3 1091 13294 -12203 -12203 2.9961 2.8451 1.4234 53456 2024-05-08 03:58:46,768 INFO [main.py:798]
{rank 0/64} MD step = 74200 step time: 00:00:00.425545 Performance: 36.658 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 03:58:51,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74200 14840 120.91 919.32 13252 -12332 -12332 3.0005 2.8486 1.4257 53520 2024-05-08 03:59:29,593 INFO [main.py:798]
{rank 0/64} MD step = 74300 step time: 00:00:00.345797 Performance: 36.662 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 03:59:43,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74300 14860 121.13 1311.1 13276 -11965 -11965 3.0038 2.8518 1.4289 53613 2024-05-08 04:00:18,691 INFO [main.py:798]
{rank 0/64} MD step = 74400 step time: 00:00:00.364610 Performance: 36.660 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 04:00:29,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74400 14880 119.19 816.15 13063 -12247 -12247 3.0075 2.856 1.4315 53672 2024-05-08 04:01:06,297 INFO [main.py:798]
{rank 0/64} MD step = 74500 step time: 00:00:00.391786 Performance: 36.660 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 04:01:16,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 119.59 768.8 13107 -12339 -12339 3.011 2.86 1.4321 53713 2024-05-08 04:01:53,084 INFO [main.py:798]
{rank 0/64} MD step = 74600 step time: 00:00:00.339801 Performance: 36.660 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 04:02:00,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74600 14920 120.57 896.86 13215 -12318 -12318 3.0156 2.8644 1.4339 53788 2024-05-08 04:02:36,333 INFO [main.py:798]
{rank 0/64} MD step = 74700 step time: 00:00:00.355527 Performance: 36.664 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 04:02:44,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74700 14940 118.62 860.5 13001 -12140 -12140 3.02 2.8688 1.438 53876 2024-05-08 04:03:20,505 INFO [main.py:798]
{rank 0/64} MD step = 74800 step time: 00:00:00.354433 Performance: 36.667 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 04:03:28,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74800 14960 119.61 887.79 13109 -12222 -12222 3.0237 2.8733 1.4404 53938 2024-05-08 04:04:04,589 INFO [main.py:798]
{rank 0/64} MD step = 74900 step time: 00:00:00.332232 Performance: 36.670 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 04:04:12,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74900 14980 120.1 840.28 13163 -12323 -12323 3.027 2.8779 1.4424 53984 2024-05-08 04:04:50,484 INFO [main.py:798]
{rank 0/64} MD step = 75000 step time: 00:00:00.347073 Performance: 36.672 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 04:04:57,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 15000 120.12 1075.5 13166 -12090 -12090 3.0315 2.8826 1.4448 54065 2024-05-08 04:05:35,194 INFO [main.py:798]
{rank 0/64} MD step = 75100 step time: 00:00:00.347537 Performance: 36.674 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 04:05:43,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75100 15020 121.64 1215.6 13331 -12116 -12116 3.0366 2.887 1.4464 54160 2024-05-08 04:06:23,421 INFO [main.py:798]
{rank 0/64} MD step = 75200 step time: 00:00:00.357870 Performance: 36.673 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 04:06:30,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75200 15040 120.67 1096.5 13226 -12130 -12130 3.0413 2.8911 1.4473 54192 2024-05-08 04:07:06,857 INFO [main.py:798]
{rank 0/64} MD step = 75300 step time: 00:00:00.349562 Performance: 36.677 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:07:19,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75300 15060 120.68 1112.8 13227 -12114 -12114 3.046 2.8966 1.4487 54250 2024-05-08 04:07:56,616 INFO [main.py:798]
{rank 0/64} MD step = 75400 step time: 00:00:00.410647 Performance: 36.674 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 04:08:05,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75400 15080 119.97 936.14 13149 -12212 -12212 3.0513 2.9007 1.4508 54305 2024-05-08 04:08:41,550 INFO [main.py:798]
{rank 0/64} MD step = 75500 step time: 00:00:00.372250 Performance: 36.676 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 04:08:48,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 15100 120.45 888.82 13202 -12313 -12313 3.0549 2.9033 1.4515 54345 2024-05-08 04:09:25,566 INFO [main.py:798]
{rank 0/64} MD step = 75600 step time: 00:00:00.335015 Performance: 36.680 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:09:32,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75600 15120 119.41 746.77 13087 -12340 -12340 3.058 2.9052 1.454 54391 2024-05-08 04:10:10,969 INFO [main.py:798]
{rank 0/64} MD step = 75700 step time: 00:00:00.376112 Performance: 36.681 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:10:17,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75700 15140 119 858.11 13043 -12184 -12184 3.0602 2.9108 1.4567 54470 2024-05-08 04:10:55,514 INFO [main.py:798]
{rank 0/64} MD step = 75800 step time: 00:00:00.355541 Performance: 36.684 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:11:01,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75800 15160 120.82 1051.2 13242 -12191 -12191 3.0636 2.9135 1.4585 54525 2024-05-08 04:11:39,616 INFO [main.py:798]
{rank 0/64} MD step = 75900 step time: 00:00:00.415668 Performance: 36.687 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:11:46,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75900 15180 121.34 1064.3 13300 -12235 -12235 3.0667 2.9174 1.4622 54612 2024-05-08 04:12:23,740 INFO [main.py:798]
{rank 0/64} MD step = 76000 step time: 00:00:00.350864 Performance: 36.690 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:12:33,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 15200 118.88 759.34 13029 -12270 -12270 3.0705 2.9207 1.4645 54642 2024-05-08 04:13:13,624 INFO [main.py:798]
{rank 0/64} MD step = 76100 step time: 00:00:00.443330 Performance: 36.687 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:13:31,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76100 15220 120.82 1080.7 13242 -12161 -12161 3.0739 2.9254 1.4631 54722 2024-05-08 04:14:06,875 INFO [main.py:798]
{rank 0/64} MD step = 76200 step time: 00:00:00.370001 Performance: 36.681 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:14:13,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76200 15240 119.85 990.71 13135 -12145 -12145 3.0797 2.9327 1.4649 54776 2024-05-08 04:14:52,210 INFO [main.py:798]
{rank 0/64} MD step = 76300 step time: 00:00:00.403284 Performance: 36.683 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:15:00,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76300 15260 117.35 735.23 12862 -12127 -12127 3.0827 2.9367 1.4663 54828 2024-05-08 04:15:36,297 INFO [main.py:798]
{rank 0/64} MD step = 76400 step time: 00:00:00.363977 Performance: 36.686 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:15:43,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76400 15280 120.13 1055 13167 -12112 -12112 3.0854 2.9408 1.4699 54872 2024-05-08 04:16:20,496 INFO [main.py:798]
{rank 0/64} MD step = 76500 step time: 00:00:00.405780 Performance: 36.689 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:16:32,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 15300 118.8 643.72 13020 -12377 -12377 3.0915 2.9442 1.4713 54939 2024-05-08 04:17:08,757 INFO [main.py:798]
{rank 0/64} MD step = 76600 step time: 00:00:00.379286 Performance: 36.688 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:17:15,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76600 15320 121.21 979.64 13285 -12305 -12305 3.0953 2.9497 1.4734 54997 2024-05-08 04:17:54,216 INFO [main.py:798]
{rank 0/64} MD step = 76700 step time: 00:00:00.371861 Performance: 36.689 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:18:02,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76700 15340 120.74 968.07 13234 -12266 -12266 3.0995 2.9529 1.4763 55061 2024-05-08 04:18:40,965 INFO [main.py:798]
{rank 0/64} MD step = 76800 step time: 00:00:00.331744 Performance: 36.690 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:18:49,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76800 15360 118.2 575.95 12955 -12379 -12379 3.103 2.9566 1.4796 55118 2024-05-08 04:19:26,709 INFO [main.py:798]
{rank 0/64} MD step = 76900 step time: 00:00:00.385143 Performance: 36.691 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:19:34,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76900 15380 120.06 827.98 13159 -12331 -12331 3.109 2.9604 1.4821 55178 2024-05-08 04:20:12,963 INFO [main.py:798]
{rank 0/64} MD step = 77000 step time: 00:00:00.370137 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:20:28,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 15400 119.9 727.79 13141 -12413 -12413 3.1141 2.9643 1.4839 55216 2024-05-08 04:21:04,434 INFO [main.py:798]
{rank 0/64} MD step = 77100 step time: 00:00:00.375055 Performance: 36.687 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:21:13,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77100 15420 120.68 939.44 13226 -12287 -12287 3.1169 2.9678 1.485 55274 2024-05-08 04:21:49,721 INFO [main.py:798]
{rank 0/64} MD step = 77200 step time: 00:00:00.395020 Performance: 36.689 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:22:02,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77200 15440 119.68 664.32 13117 -12453 -12453 3.1212 2.9722 1.4852 55327 2024-05-08 04:22:37,481 INFO [main.py:798]
{rank 0/64} MD step = 77300 step time: 00:00:00.368442 Performance: 36.689 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:22:44,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77300 15460 121.54 863.11 13321 -12458 -12458 3.1244 2.9776 1.4891 55372 2024-05-08 04:23:21,255 INFO [main.py:798]
{rank 0/64} MD step = 77400 step time: 00:00:00.339709 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:23:31,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77400 15480 121.31 876.86 13296 -12419 -12419 3.1302 2.9802 1.4914 55407 2024-05-08 04:24:08,576 INFO [main.py:798]
{rank 0/64} MD step = 77500 step time: 00:00:00.380820 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:24:16,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 15500 121.7 998.91 13338 -12339 -12339 3.1343 2.9845 1.4928 55482 2024-05-08 04:24:53,075 INFO [main.py:798]
{rank 0/64} MD step = 77600 step time: 00:00:00.365319 Performance: 36.694 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:24:58,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77600 15520 118.16 534.73 12950 -12416 -12416 3.1383 2.9902 1.4953 55544 2024-05-08 04:25:39,415 INFO [main.py:798]
{rank 0/64} MD step = 77700 step time: 00:00:00.387076 Performance: 36.695 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:25:46,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77700 15540 121.42 870.95 13308 -12437 -12437 3.1437 2.9942 1.4981 55617 2024-05-08 04:26:23,494 INFO [main.py:798]
{rank 0/64} MD step = 77800 step time: 00:00:00.354161 Performance: 36.698 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:26:32,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77800 15560 120.13 879.32 13167 -12288 -12288 3.1475 2.9989 1.4982 55693 2024-05-08 04:27:10,937 INFO [main.py:798]
{rank 0/64} MD step = 77900 step time: 00:00:00.346224 Performance: 36.698 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:27:18,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77900 15580 119.02 713.98 13044 -12330 -12330 3.1516 3.0041 1.501 55712 2024-05-08 04:27:54,960 INFO [main.py:798]
{rank 0/64} MD step = 78000 step time: 00:00:00.345763 Performance: 36.701 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:28:01,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 119.44 752.13 13091 -12339 -12339 3.1553 3.0068 1.5027 55801 2024-05-08 04:28:43,928 INFO [main.py:798]
{rank 0/64} MD step = 78100 step time: 00:00:00.355228 Performance: 36.699 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:28:50,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78100 15620 120.77 1094 13236 -12142 -12142 3.1591 3.0099 1.5075 55864 2024-05-08 04:29:28,200 INFO [main.py:798]
{rank 0/64} MD step = 78200 step time: 00:00:00.364741 Performance: 36.702 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:29:37,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78200 15640 120.74 805.9 13233 -12427 -12427 3.1638 3.0132 1.5096 55911 2024-05-08 04:30:16,882 INFO [main.py:798]
{rank 0/64} MD step = 78300 step time: 00:00:00.382374 Performance: 36.700 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:30:24,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 15660 119.42 628.77 13088 -12459 -12459 3.1673 3.0169 1.5122 55966 2024-05-08 04:30:59,785 INFO [main.py:798]
{rank 0/64} MD step = 78400 step time: 00:00:00.394558 Performance: 36.704 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:31:05,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78400 15680 119.33 572.85 13079 -12506 -12506 3.1706 3.0212 1.5172 56031 2024-05-08 04:31:45,491 INFO [main.py:798]
{rank 0/64} MD step = 78500 step time: 00:00:00.409152 Performance: 36.706 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:31:58,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 118.96 435.83 13038 -12602 -12602 3.1719 3.0235 1.5177 56125 2024-05-08 04:32:35,346 INFO [main.py:798]
{rank 0/64} MD step = 78600 step time: 00:00:00.397397 Performance: 36.703 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:32:44,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78600 15720 118.18 424 12953 -12529 -12529 3.1773 3.0278 1.5204 56181 2024-05-08 04:33:22,082 INFO [main.py:798]
{rank 0/64} MD step = 78700 step time: 00:00:00.372340 Performance: 36.703 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:33:28,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78700 15740 120.63 688.78 13221 -12532 -12532 3.1809 3.03 1.5226 56223 2024-05-08 04:34:08,256 INFO [main.py:798]
{rank 0/64} MD step = 78800 step time: 00:00:00.406613 Performance: 36.704 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:34:15,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78800 15760 118.7 519.36 13009 -12490 -12490 3.1849 3.0346 1.5261 56305 2024-05-08 04:34:54,620 INFO [main.py:798]
{rank 0/64} MD step = 78900 step time: 00:00:00.355316 Performance: 36.705 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:35:02,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 15780 121.16 829.52 13279 -12449 -12449 3.1871 3.0387 1.5276 56373 2024-05-08 04:35:37,285 INFO [main.py:798]
{rank 0/64} MD step = 79000 step time: 00:00:00.351445 Performance: 36.709 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:35:43,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 15800 119.31 663.45 13077 -12413 -12413 3.1903 3.0419 1.5291 56428 2024-05-08 04:36:20,389 INFO [main.py:798]
{rank 0/64} MD step = 79100 step time: 00:00:00.343665 Performance: 36.713 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 04:36:36,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79100 15820 118.11 505.57 12945 -12440 -12440 3.1933 3.0461 1.5308 56469 2024-05-08 04:37:13,458 INFO [main.py:798]
{rank 0/64} MD step = 79200 step time: 00:00:00.338420 Performance: 36.707 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:37:21,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79200 15840 119.03 677.1 13046 -12369 -12369 3.1962 3.0498 1.5329 56521 2024-05-08 04:37:58,465 INFO [main.py:798]
{rank 0/64} MD step = 79300 step time: 00:00:00.390160 Performance: 36.709 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:38:08,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79300 15860 120.48 909.36 13205 -12295 -12295 3.2028 3.0522 1.5339 56588 2024-05-08 04:38:45,552 INFO [main.py:798]
{rank 0/64} MD step = 79400 step time: 00:00:00.360549 Performance: 36.709 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:39:01,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79400 15880 119.65 790.1 13114 -12324 -12324 3.2084 3.0566 1.5347 56598 2024-05-08 04:39:39,721 INFO [main.py:798]
{rank 0/64} MD step = 79500 step time: 00:00:00.414029 Performance: 36.702 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:39:48,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 15900 119.62 886.2 13111 -12225 -12225 3.2134 3.06 1.5352 56662 2024-05-08 04:40:23,295 INFO [main.py:798]
{rank 0/64} MD step = 79600 step time: 00:00:00.354717 Performance: 36.706 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:40:31,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79600 15920 118.88 775.83 13030 -12254 -12254 3.2183 3.0624 1.5377 56725 2024-05-08 04:41:11,837 INFO [main.py:798]
{rank 0/64} MD step = 79700 step time: 00:00:00.402131 Performance: 36.704 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:41:31,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79700 15940 118.67 614.33 13006 -12392 -12392 3.2214 3.0662 1.5391 56791 2024-05-08 04:42:07,090 INFO [main.py:798]
{rank 0/64} MD step = 79800 step time: 00:00:00.385878 Performance: 36.696 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:42:15,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79800 15960 120.68 828.53 13227 -12398 -12398 3.2252 3.0698 1.5443 56829 2024-05-08 04:42:55,122 INFO [main.py:798]
{rank 0/64} MD step = 79900 step time: 00:00:00.372525 Performance: 36.695 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:43:02,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79900 15980 120.49 785.67 13206 -12420 -12420 3.2296 3.0751 1.5455 56889 2024-05-08 04:43:39,054 INFO [main.py:798]
{rank 0/64} MD step = 80000 step time: 00:00:00.372002 Performance: 36.698 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:43:46,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 16000 117.82 495.93 12913 -12417 -12417 3.2341 3.0798 1.5484 56926 2024-05-08 04:44:25,237 INFO [main.py:798]
{rank 0/64} MD step = 80100 step time: 00:00:00.362854 Performance: 36.699 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:44:30,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80100 16020 119.86 583.71 13137 -12553 -12553 3.2384 3.0831 1.5509 56997 2024-05-08 04:45:08,006 INFO [main.py:798]
{rank 0/64} MD step = 80200 step time: 00:00:00.344502 Performance: 36.703 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:45:15,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80200 16040 122.35 920.25 13410 -12490 -12490 3.2424 3.0859 1.5539 57071 2024-05-08 04:45:53,007 INFO [main.py:798]
{rank 0/64} MD step = 80300 step time: 00:00:00.385190 Performance: 36.705 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:46:00,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80300 16060 121.26 837.22 13291 -12453 -12453 3.2455 3.0892 1.5574 57159 2024-05-08 04:46:37,549 INFO [main.py:798]
{rank 0/64} MD step = 80400 step time: 00:00:00.376449 Performance: 36.708 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:46:45,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80400 16080 120.59 869.2 13217 -12348 -12348 3.2483 3.093 1.5597 57183 2024-05-08 04:47:23,963 INFO [main.py:798]
{rank 0/64} MD step = 80500 step time: 00:00:00.355087 Performance: 36.709 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:47:34,476 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 16100 119.12 743.39 13056 -12312 -12312 3.2546 3.097 1.5622 57231 2024-05-08 04:48:12,230 INFO [main.py:798]
{rank 0/64} MD step = 80600 step time: 00:00:00.376708 Performance: 36.707 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:48:22,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80600 16120 117.9 773.71 12922 -12149 -12149 3.2592 3.101 1.5647 57287 2024-05-08 04:48:57,775 INFO [main.py:798]
{rank 0/64} MD step = 80700 step time: 00:00:00.359434 Performance: 36.709 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:49:08,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80700 16140 119.61 702.98 13109 -12406 -12406 3.2634 3.1032 1.5643 57339 2024-05-08 04:49:46,750 INFO [main.py:798]
{rank 0/64} MD step = 80800 step time: 00:00:00.353227 Performance: 36.707 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:49:55,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80800 16160 120.31 718.58 13186 -12468 -12468 3.2687 3.1076 1.5645 57399 2024-05-08 04:50:33,349 INFO [main.py:798]
{rank 0/64} MD step = 80900 step time: 00:00:00.347786 Performance: 36.708 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:50:42,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80900 16180 119.33 559.14 13079 -12520 -12520 3.2729 3.1121 1.5658 57449 2024-05-08 04:51:22,578 INFO [main.py:798]
{rank 0/64} MD step = 81000 step time: 00:00:00.417035 Performance: 36.705 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:51:32,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 16200 119.64 491.84 13113 -12621 -12621 3.2768 3.1156 1.5671 57525 2024-05-08 04:52:08,941 INFO [main.py:798]
{rank 0/64} MD step = 81100 step time: 00:00:00.393149 Performance: 36.706 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:52:19,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81100 16220 120.54 854.22 13211 -12357 -12357 3.2803 3.1196 1.5693 57612 2024-05-08 04:52:59,090 INFO [main.py:798]
{rank 0/64} MD step = 81200 step time: 00:00:00.390605 Performance: 36.703 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:53:09,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81200 16240 118.64 834.38 13003 -12169 -12169 3.284 3.1247 1.5704 57657 2024-05-08 04:53:44,991 INFO [main.py:798]
{rank 0/64} MD step = 81300 step time: 00:00:00.358187 Performance: 36.704 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:53:52,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81300 16260 119.74 798.1 13124 -12326 -12326 3.2898 3.1273 1.5704 57708 2024-05-08 04:54:32,983 INFO [main.py:798]
{rank 0/64} MD step = 81400 step time: 00:00:00.369997 Performance: 36.703 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:54:43,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81400 16280 120.23 915.98 13177 -12261 -12261 3.2948 3.132 1.5725 57766 2024-05-08 04:55:18,204 INFO [main.py:798]
{rank 0/64} MD step = 81500 step time: 00:00:00.355652 Performance: 36.705 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:55:36,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 16300 121.23 1095.6 13287 -12191 -12191 3.2967 3.1355 1.5747 57819 2024-05-08 04:56:16,047 INFO [main.py:798]
{rank 0/64} MD step = 81600 step time: 00:00:00.338866 Performance: 36.695 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:56:23,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81600 16320 119.45 765 13091 -12326 -12326 3.3007 3.1398 1.576 57858 2024-05-08 04:56:59,605 INFO [main.py:798]
{rank 0/64} MD step = 81700 step time: 00:00:00.338430 Performance: 36.698 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:57:14,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81700 16340 121.18 1013.6 13281 -12268 -12268 3.3038 3.1446 1.5787 57918 2024-05-08 04:57:53,567 INFO [main.py:798]
{rank 0/64} MD step = 81800 step time: 00:00:00.393956 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:58:03,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81800 16360 119.7 933.56 13120 -12186 -12186 3.31 3.1499 1.5798 57944 2024-05-08 04:58:40,119 INFO [main.py:798]
{rank 0/64} MD step = 81900 step time: 00:00:00.372223 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 04:58:49,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81900 16380 120.46 1136 13202 -12066 -12066 3.3156 3.1549 1.5799 58030 2024-05-08 04:59:23,815 INFO [main.py:798]
{rank 0/64} MD step = 82000 step time: 00:00:00.338572 Performance: 36.696 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 04:59:36,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 119.82 912.4 13132 -12220 -12220 3.3169 3.1564 1.5823 58063 2024-05-08 05:00:13,198 INFO [main.py:798]
{rank 0/64} MD step = 82100 step time: 00:00:01.061360 Performance: 36.693 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:00:18,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82100 16420 120.19 991.36 13173 -12182 -12182 3.3214 3.1599 1.583 58103 2024-05-08 05:00:58,819 INFO [main.py:798]
{rank 0/64} MD step = 82200 step time: 00:00:00.441524 Performance: 36.695 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:01:08,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82200 16440 120.26 997.29 13181 -12184 -12184 3.3254 3.1635 1.5841 58185 2024-05-08 05:01:44,487 INFO [main.py:798]
{rank 0/64} MD step = 82300 step time: 00:00:00.338797 Performance: 36.696 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:01:53,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82300 16460 120.22 1036.8 13176 -12139 -12139 3.3286 3.1688 1.587 58269 2024-05-08 05:02:29,784 INFO [main.py:798]
{rank 0/64} MD step = 82400 step time: 00:00:00.329114 Performance: 36.698 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:02:36,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82400 16480 119.72 766.81 13121 -12354 -12354 3.3312 3.174 1.5887 58261 2024-05-08 05:03:18,754 INFO [main.py:798]
{rank 0/64} MD step = 82500 step time: 00:00:00.380132 Performance: 36.696 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:03:28,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 118.7 868.9 13009 -12140 -12140 3.3363 3.1765 1.5918 58338 2024-05-08 05:04:03,230 INFO [main.py:798]
{rank 0/64} MD step = 82600 step time: 00:00:00.343089 Performance: 36.698 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:04:13,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82600 16520 120.95 1025.2 13257 -12231 -12231 3.3406 3.1812 1.5935 58357 2024-05-08 05:04:51,788 INFO [main.py:798]
{rank 0/64} MD step = 82700 step time: 00:00:00.350745 Performance: 36.697 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:05:07,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82700 16540 119.49 915.47 13096 -12181 -12181 3.3434 3.1867 1.5974 58422 2024-05-08 05:05:47,539 INFO [main.py:798]
{rank 0/64} MD step = 82800 step time: 00:00:00.387921 Performance: 36.689 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:05:56,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82800 16560 120.58 1063.2 13216 -12153 -12153 3.3493 3.1905 1.5979 58476 2024-05-08 05:06:31,744 INFO [main.py:798]
{rank 0/64} MD step = 82900 step time: 00:00:00.381380 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:06:37,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82900 16580 120.46 1182.9 13203 -12020 -12020 3.3521 3.195 1.5992 58537 2024-05-08 05:07:15,445 INFO [main.py:798]
{rank 0/64} MD step = 83000 step time: 00:00:00.384406 Performance: 36.695 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:07:21,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 121.16 957.9 13280 -12322 -12322 3.3568 3.2001 1.6017 58598 2024-05-08 05:07:59,405 INFO [main.py:798]
{rank 0/64} MD step = 83100 step time: 00:00:00.368111 Performance: 36.698 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:08:06,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83100 16620 120.39 1149.4 13195 -12046 -12046 3.3616 3.2043 1.6043 58668 2024-05-08 05:08:40,818 INFO [main.py:798]
{rank 0/64} MD step = 83200 step time: 00:00:00.372509 Performance: 36.703 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:08:48,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83200 16640 119.32 958.72 13078 -12119 -12119 3.3645 3.2088 1.6078 58706 2024-05-08 05:09:23,938 INFO [main.py:798]
{rank 0/64} MD step = 83300 step time: 00:00:00.361748 Performance: 36.707 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:09:32,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83300 16660 120.94 1043.5 13255 -12212 -12212 3.3663 3.215 1.6095 58769 2024-05-08 05:10:13,310 INFO [main.py:798]
{rank 0/64} MD step = 83400 step time: 00:00:00.406169 Performance: 36.705 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:10:24,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83400 16680 118.88 937.99 13029 -12091 -12091 3.3697 3.2197 1.6133 58813 2024-05-08 05:10:59,014 INFO [main.py:798]
{rank 0/64} MD step = 83500 step time: 00:00:00.375863 Performance: 36.706 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:11:05,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 121.74 1138.5 13343 -12204 -12204 3.3721 3.2225 1.6157 58846 2024-05-08 05:11:42,000 INFO [main.py:798]
{rank 0/64} MD step = 83600 step time: 00:00:00.367856 Performance: 36.710 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:12:13,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83600 16720 119.66 922.62 13114 -12192 -12192 3.3768 3.2279 1.617 58929 2024-05-08 05:12:50,876 INFO [main.py:798]
{rank 0/64} MD step = 83700 step time: 00:00:00.366141 Performance: 36.689 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:13:01,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83700 16740 120.52 1091.9 13209 -12117 -12117 3.3815 3.2305 1.6188 58969 2024-05-08 05:13:37,202 INFO [main.py:798]
{rank 0/64} MD step = 83800 step time: 00:00:00.406352 Performance: 36.690 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:13:47,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83800 16760 120.42 1160.7 13198 -12037 -12037 3.3856 3.2367 1.6227 59030 2024-05-08 05:14:25,668 INFO [main.py:798]
{rank 0/64} MD step = 83900 step time: 00:00:00.347900 Performance: 36.689 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:14:33,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83900 16780 120.68 1253 13227 -11974 -11974 3.3893 3.2397 1.6266 59128 2024-05-08 05:15:09,323 INFO [main.py:798]
{rank 0/64} MD step = 84000 step time: 00:00:00.338432 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:15:28,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 16800 121.06 1159.1 13268 -12109 -12109 3.3943 3.2431 1.6286 59143 2024-05-08 05:16:06,986 INFO [main.py:798]
{rank 0/64} MD step = 84100 step time: 00:00:00.386718 Performance: 36.682 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:16:13,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84100 16820 120.2 1100.5 13174 -12073 -12073 3.3973 3.246 1.6311 59208 2024-05-08 05:16:49,696 INFO [main.py:798]
{rank 0/64} MD step = 84200 step time: 00:00:00.376548 Performance: 36.686 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:16:55,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84200 16840 119.93 1138.3 13144 -12006 -12006 3.4003 3.2498 1.6315 59272 2024-05-08 05:17:30,221 INFO [main.py:798]
{rank 0/64} MD step = 84300 step time: 00:00:00.367728 Performance: 36.692 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:17:37,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84300 16860 121.51 1146.9 13318 -12171 -12171 3.4017 3.2539 1.6339 59316 2024-05-08 05:18:15,869 INFO [main.py:798]
{rank 0/64} MD step = 84400 step time: 00:00:00.366344 Performance: 36.694 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:18:22,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 16880 119.72 962.09 13121 -12159 -12159 3.4067 3.2577 1.635 59381 2024-05-08 05:19:02,452 INFO [main.py:798]
{rank 0/64} MD step = 84500 step time: 00:00:00.346290 Performance: 36.694 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:19:09,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 16900 121.31 1133.4 13296 -12162 -12162 3.4113 3.2625 1.6388 59438 2024-05-08 05:19:47,222 INFO [main.py:798]
{rank 0/64} MD step = 84600 step time: 00:00:00.367032 Performance: 36.696 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:19:56,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84600 16920 120.51 1237 13208 -11971 -11971 3.4154 3.2684 1.6405 59511 2024-05-08 05:20:35,006 INFO [main.py:798]
{rank 0/64} MD step = 84700 step time: 00:00:00.409676 Performance: 36.696 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:20:42,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84700 16940 119.51 1132.1 13098 -11966 -11966 3.4193 3.2716 1.6419 59522 2024-05-08 05:21:19,220 INFO [main.py:798]
{rank 0/64} MD step = 84800 step time: 00:00:00.354986 Performance: 36.698 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:21:28,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84800 16960 120.63 1168.1 13221 -12053 -12053 3.423 3.2752 1.6443 59604 2024-05-08 05:22:05,239 INFO [main.py:798]
{rank 0/64} MD step = 84900 step time: 00:00:00.349713 Performance: 36.699 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:22:12,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84900 16980 120.84 1187.2 13244 -12057 -12057 3.426 3.2783 1.646 59656 2024-05-08 05:22:50,111 INFO [main.py:798]
{rank 0/64} MD step = 85000 step time: 00:00:00.361457 Performance: 36.701 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:22:57,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 120.85 1122.3 13246 -12123 -12123 3.4298 3.2829 1.6461 59706 2024-05-08 05:23:36,307 INFO [main.py:798]
{rank 0/64} MD step = 85100 step time: 00:00:00.403820 Performance: 36.702 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:23:45,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85100 17020 119.62 1090.5 13110 -12020 -12020 3.4354 3.2879 1.6474 59747 2024-05-08 05:24:22,569 INFO [main.py:798]
{rank 0/64} MD step = 85200 step time: 00:00:00.365132 Performance: 36.703 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:24:29,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 17040 119.37 1180.6 13083 -11902 -11902 3.4405 3.2937 1.6515 59797 2024-05-08 05:25:06,732 INFO [main.py:798]
{rank 0/64} MD step = 85300 step time: 00:00:00.399288 Performance: 36.706 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:25:14,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85300 17060 118.76 1251.3 13016 -11765 -11765 3.4437 3.2984 1.653 59853 2024-05-08 05:25:50,871 INFO [main.py:798]
{rank 0/64} MD step = 85400 step time: 00:00:00.349104 Performance: 36.708 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:25:57,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85400 17080 121.17 1290.8 13280 -11989 -11989 3.447 3.3007 1.655 59897 2024-05-08 05:26:34,397 INFO [main.py:798]
{rank 0/64} MD step = 85500 step time: 00:00:00.395979 Performance: 36.712 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 05:26:43,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 17100 119.68 1174.2 13117 -11943 -11943 3.4508 3.305 1.6594 59944 2024-05-08 05:27:21,274 INFO [main.py:798]
{rank 0/64} MD step = 85600 step time: 00:00:00.347038 Performance: 36.712 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 05:27:28,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85600 17120 120.86 1255.7 13246 -11990 -11990 3.4562 3.3107 1.6615 60028 2024-05-08 05:28:08,174 INFO [main.py:798]
{rank 0/64} MD step = 85700 step time: 00:00:00.373045 Performance: 36.712 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 05:28:15,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85700 17140 120.08 1292 13161 -11869 -11869 3.4605 3.3143 1.6645 60085 2024-05-08 05:28:52,913 INFO [main.py:798]
{rank 0/64} MD step = 85800 step time: 00:00:00.446649 Performance: 36.714 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 05:29:02,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85800 17160 120.07 1233.8 13159 -11926 -11926 3.4654 3.3194 1.6656 60162 2024-05-08 05:29:41,181 INFO [main.py:798]
{rank 0/64} MD step = 85900 step time: 00:00:00.345793 Performance: 36.713 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 05:29:50,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85900 17180 120.91 1298.2 13252 -11954 -11954 3.4707 3.3228 1.6688 60242 2024-05-08 05:30:29,570 INFO [main.py:798]
{rank 0/64} MD step = 86000 step time: 00:00:00.366349 Performance: 36.712 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 05:30:38,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 119.57 989.39 13105 -12115 -12115 3.4763 3.3265 1.6702 60237 2024-05-08 05:31:15,301 INFO [main.py:798]
{rank 0/64} MD step = 86100 step time: 00:00:00.331369 Performance: 36.713 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-08 05:31:26,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86100 17220 119.6 933.09 13108 -12175 -12175 3.4818 3.3282 1.6724 60326 2024-05-08 05:32:06,392 INFO [main.py:798]
{rank 0/64} MD step = 86200 step time: 00:00:00.329583 Performance: 36.709 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:32:21,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86200 17240 120.63 1101.6 13221 -12119 -12119 3.4869 3.3321 1.6745 60356 2024-05-08 05:33:02,513 INFO [main.py:798]
{rank 0/64} MD step = 86300 step time: 00:00:00.401376 Performance: 36.701 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:33:11,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 17260 120.25 1080.2 13179 -12099 -12099 3.4907 3.3359 1.6756 60429 2024-05-08 05:33:48,459 INFO [main.py:798]
{rank 0/64} MD step = 86400 step time: 00:00:00.348883 Performance: 36.702 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:33:58,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86400 17280 120.34 1163.5 13189 -12026 -12026 3.4984 3.3411 1.6793 60474 2024-05-08 05:34:36,433 INFO [main.py:798]
{rank 0/64} MD step = 86500 step time: 00:00:00.334051 Performance: 36.701 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:34:51,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 17300 120.17 1158.1 13171 -12013 -12013 3.5016 3.3454 1.6784 60546 2024-05-08 05:35:28,058 INFO [main.py:798]
{rank 0/64} MD step = 86600 step time: 00:00:00.362576 Performance: 36.697 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:35:37,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86600 17320 120.26 1115.3 13180 -12065 -12065 3.5057 3.3498 1.6791 60586 2024-05-08 05:36:18,228 INFO [main.py:798]
{rank 0/64} MD step = 86700 step time: 00:00:00.346066 Performance: 36.694 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:36:24,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86700 17340 120.61 1277 13218 -11941 -11941 3.5097 3.3559 1.6825 60649 2024-05-08 05:37:03,012 INFO [main.py:798]
{rank 0/64} MD step = 86800 step time: 00:00:00.364153 Performance: 36.697 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-08 05:37:21,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 17360 120.69 1349.1 13228 -11879 -11879 3.5151 3.3592 1.6859 60662 2024-05-08 05:37:59,145 INFO [main.py:798]
{rank 0/64} MD step = 86900 step time: 00:00:00.394051 Performance: 36.688 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:38:07,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86900 17380 118.1 943.44 12944 -12000 -12000 3.5191 3.3635 1.6893 60696 2024-05-08 05:38:44,724 INFO [main.py:798]
{rank 0/64} MD step = 87000 step time: 00:00:00.369183 Performance: 36.690 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:38:53,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 17400 120.76 1494 13235 -11741 -11741 3.5226 3.3696 1.69 60725 2024-05-08 05:39:30,900 INFO [main.py:798]
{rank 0/64} MD step = 87100 step time: 00:00:00.398539 Performance: 36.691 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:39:53,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87100 17420 118.35 1157.5 12971 -11813 -11813 3.5283 3.3759 1.6912 60765 2024-05-08 05:40:31,183 INFO [main.py:798]
{rank 0/64} MD step = 87200 step time: 00:00:00.350088 Performance: 36.679 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:40:40,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87200 17440 119.41 1102.5 13088 -11985 -11985 3.5333 3.3807 1.6937 60840 2024-05-08 05:41:17,807 INFO [main.py:798]
{rank 0/64} MD step = 87300 step time: 00:00:00.398413 Performance: 36.679 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:41:30,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87300 17460 119.68 1151.6 13117 -11965 -11965 3.5364 3.3865 1.6951 60878 2024-05-08 05:42:07,610 INFO [main.py:798]
{rank 0/64} MD step = 87400 step time: 00:00:00.381248 Performance: 36.677 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-08 05:42:23,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87400 17480 119.59 1274.2 13107 -11833 -11833 3.5404 3.3908 1.6973 60924 2024-05-08 05:43:01,577 INFO [main.py:798]
{rank 0/64} MD step = 87500 step time: 00:00:00.376022 Performance: 36.671 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 05:43:11,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 121.18 1576.3 13282 -11706 -11706 3.5442 3.3937 1.6983 60978 2024-05-08 05:43:48,249 INFO [main.py:798]
{rank 0/64} MD step = 87600 step time: 00:00:00.341228 Performance: 36.671 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-08 05:44:01,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87600 17520 118.47 1311.2 12984 -11673 -11673 3.5493 3.3979 1.6992 60985 2024-05-08 05:44:43,165 INFO [main.py:798]
{rank 0/64} MD step = 87700 step time: 00:00:00.366861 Performance: 36.664 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 05:44:53,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87700 17540 119.35 1378.7 13080 -11702 -11702 3.5529 3.402 1.7009 61043 2024-05-08 05:45:30,681 INFO [main.py:798]
{rank 0/64} MD step = 87800 step time: 00:00:00.372962 Performance: 36.664 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 05:45:38,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87800 17560 118.81 1178.2 13022 -11844 -11844 3.5588 3.4055 1.7029 61077 2024-05-08 05:46:18,849 INFO [main.py:798]
{rank 0/64} MD step = 87900 step time: 00:00:00.407430 Performance: 36.663 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 05:46:32,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87900 17580 119.28 1220.5 13073 -11853 -11853 3.5632 3.4108 1.7049 61134 2024-05-08 05:47:10,445 INFO [main.py:798]
{rank 0/64} MD step = 88000 step time: 00:00:00.370916 Performance: 36.659 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:47:17,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 17600 119.5 1429 13098 -11669 -11669 3.5667 3.4132 1.7068 61172 2024-05-08 05:47:54,365 INFO [main.py:798]
{rank 0/64} MD step = 88100 step time: 00:00:00.346002 Performance: 36.662 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 05:48:05,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88100 17620 121.78 1629 13347 -11718 -11718 3.5704 3.4186 1.7087 61213 2024-05-08 05:48:43,819 INFO [main.py:798]
{rank 0/64} MD step = 88200 step time: 00:00:00.385526 Performance: 36.660 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-08 05:48:52,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88200 17640 119.67 1457.6 13116 -11658 -11658 3.5743 3.4221 1.7082 61223 2024-05-08 05:49:31,485 INFO [main.py:798]
{rank 0/64} MD step = 88300 step time: 00:00:00.385978 Performance: 36.659 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:49:40,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88300 17660 119.99 1266.2 13151 -11885 -11885 3.5788 3.4271 1.7088 61291 2024-05-08 05:50:19,220 INFO [main.py:798]
{rank 0/64} MD step = 88400 step time: 00:00:00.410218 Performance: 36.659 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:50:29,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88400 17680 120.8 1518.2 13240 -11721 -11721 3.5831 3.4309 1.7111 61331 2024-05-08 05:51:07,790 INFO [main.py:798]
{rank 0/64} MD step = 88500 step time: 00:00:00.405086 Performance: 36.658 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:51:18,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 17700 122.35 1552.7 13410 -11857 -11857 3.5872 3.4348 1.7123 61332 2024-05-08 05:51:55,989 INFO [main.py:798]
{rank 0/64} MD step = 88600 step time: 00:00:00.385982 Performance: 36.657 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:52:06,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88600 17720 120.31 1250.2 13186 -11936 -11936 3.5911 3.4374 1.7135 61428 2024-05-08 05:52:43,568 INFO [main.py:798]
{rank 0/64} MD step = 88700 step time: 00:00:00.370276 Performance: 36.656 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:53:01,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88700 17740 118.55 918.66 12993 -12074 -12074 3.594 3.4413 1.7164 61452 2024-05-08 05:53:38,023 INFO [main.py:798]
{rank 0/64} MD step = 88800 step time: 00:00:00.338042 Performance: 36.650 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:53:44,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88800 17760 121.66 1301.8 13334 -12033 -12033 3.598 3.4447 1.7192 61507 2024-05-08 05:54:26,381 INFO [main.py:798]
{rank 0/64} MD step = 88900 step time: 00:00:00.360733 Performance: 36.649 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:54:37,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 17780 119.1 1156.1 13054 -11898 -11898 3.6032 3.4487 1.7218 61565 2024-05-08 05:55:13,425 INFO [main.py:798]
{rank 0/64} MD step = 89000 step time: 00:00:00.366743 Performance: 36.649 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:55:23,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 17800 119.62 1209 13111 -11902 -11902 3.6091 3.4536 1.7238 61636 2024-05-08 05:55:59,618 INFO [main.py:798]
{rank 0/64} MD step = 89100 step time: 00:00:00.373108 Performance: 36.650 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:56:08,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89100 17820 120.35 1248.6 13191 -11942 -11942 3.6123 3.4586 1.7241 61689 2024-05-08 05:56:44,509 INFO [main.py:798]
{rank 0/64} MD step = 89200 step time: 00:00:00.353243 Performance: 36.652 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:56:51,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89200 17840 119.28 1269.8 13073 -11803 -11803 3.6155 3.4618 1.7257 61710 2024-05-08 05:57:32,718 INFO [main.py:798]
{rank 0/64} MD step = 89300 step time: 00:00:00.358594 Performance: 36.651 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:57:46,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89300 17860 118.28 1105.1 12964 -11859 -11859 3.6176 3.4644 1.7268 61754 2024-05-08 05:58:22,802 INFO [main.py:798]
{rank 0/64} MD step = 89400 step time: 00:00:00.360027 Performance: 36.648 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:58:35,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89400 17880 119.95 1385.6 13147 -11761 -11761 3.6228 3.468 1.7298 61813 2024-05-08 05:59:13,536 INFO [main.py:798]
{rank 0/64} MD step = 89500 step time: 00:00:00.393258 Performance: 36.645 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 05:59:25,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 17900 120.65 1289.7 13223 -11933 -11933 3.6272 3.4733 1.7323 61842 2024-05-08 06:00:05,534 INFO [main.py:798]
{rank 0/64} MD step = 89600 step time: 00:00:00.386325 Performance: 36.641 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 06:00:13,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89600 17920 119.31 1135.7 13076 -11941 -11941 3.6299 3.4778 1.7351 61913 2024-05-08 06:00:50,415 INFO [main.py:798]
{rank 0/64} MD step = 89700 step time: 00:00:00.420314 Performance: 36.643 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-08 06:01:10,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89700 17940 119.49 1290.9 13096 -11805 -11805 3.6343 3.482 1.737 61960 2024-05-08 06:01:46,708 INFO [main.py:798]
{rank 0/64} MD step = 89800 step time: 00:00:00.406319 Performance: 36.635 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 06:01:56,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 17960 119.88 1288.1 13139 -11851 -11851 3.6391 3.4878 1.738 62001 2024-05-08 06:02:34,763 INFO [main.py:798]
{rank 0/64} MD step = 89900 step time: 00:00:00.370308 Performance: 36.634 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 06:02:54,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89900 17980 119.92 1165.4 13143 -11978 -11978 3.6422 3.4927 1.7407 62048 2024-05-08 06:03:32,359 INFO [main.py:798]
{rank 0/64} MD step = 90000 step time: 00:00:00.356688 Performance: 36.625 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-08 06:03:41,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 18000 118.26 910.9 12962 -12051 -12051 3.6466 3.4964 1.7401 62097 2024-05-08 06:04:19,924 INFO [main.py:798]
{rank 0/64} MD step = 90100 step time: 00:00:00.328680 Performance: 36.625 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 06:04:33,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 18020 120.67 1385 13226 -11841 -11841 3.6486 3.4992 1.7421 62175 2024-05-08 06:05:12,227 INFO [main.py:798]
{rank 0/64} MD step = 90200 step time: 00:00:00.358390 Performance: 36.621 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 06:05:23,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90200 18040 118.53 1089.8 12991 -11901 -11901 3.6523 3.504 1.7444 62223 2024-05-08 06:06:00,510 INFO [main.py:798]
{rank 0/64} MD step = 90300 step time: 00:00:00.413410 Performance: 36.620 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 06:06:06,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90300 18060 120.01 1182.6 13153 -11970 -11970 3.6577 3.5083 1.7468 62286 2024-05-08 06:06:49,384 INFO [main.py:798]
{rank 0/64} MD step = 90400 step time: 00:00:00.366247 Performance: 36.618 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 06:06:58,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90400 18080 119.69 1156.9 13118 -11961 -11961 3.6613 3.5129 1.7498 62322 2024-05-08 06:07:37,001 INFO [main.py:798]
{rank 0/64} MD step = 90500 step time: 00:00:00.441544 Performance: 36.618 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 06:07:46,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 18100 121.82 1393.7 13352 -11958 -11958 3.6663 3.5171 1.75 62369 2024-05-08 06:08:23,816 INFO [main.py:798]
{rank 0/64} MD step = 90600 step time: 00:00:00.359820 Performance: 36.618 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 06:08:38,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90600 18120 120.57 1244.9 13214 -11969 -11969 3.6693 3.5207 1.7496 62444 2024-05-08 06:09:13,844 INFO [main.py:798]
{rank 0/64} MD step = 90700 step time: 00:00:00.392322 Performance: 36.616 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 06:09:23,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90700 18140 117.82 759.76 12914 -12154 -12154 3.6746 3.5251 1.7513 62483 2024-05-08 06:10:02,429 INFO [main.py:798]
{rank 0/64} MD step = 90800 step time: 00:00:00.373428 Performance: 36.614 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 06:10:19,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90800 18160 120.26 1021.7 13181 -12159 -12159 3.68 3.5278 1.7529 62557 2024-05-08 06:10:57,516 INFO [main.py:798]
{rank 0/64} MD step = 90900 step time: 00:00:00.450367 Performance: 36.608 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 06:11:04,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90900 18180 119.63 994.58 13112 -12117 -12117 3.6854 3.53 1.755 62622 2024-05-08 06:11:40,539 INFO [main.py:798]
{rank 0/64} MD step = 91000 step time: 00:00:00.386963 Performance: 36.611 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 06:11:50,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 18200 120.58 1040.9 13216 -12175 -12175 3.6906 3.5364 1.7564 62701 2024-05-08 06:12:26,665 INFO [main.py:798]
{rank 0/64} MD step = 91100 step time: 00:00:00.375300 Performance: 36.612 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 06:12:38,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91100 18220 120.29 1118 13184 -12066 -12066 3.6952 3.5404 1.7589 62772 2024-05-08 06:13:16,845 INFO [main.py:798]
{rank 0/64} MD step = 91200 step time: 00:00:00.380584 Performance: 36.610 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 06:13:24,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91200 18240 120.59 1065.2 13217 -12152 -12152 3.6999 3.5437 1.7612 62826 2024-05-08 06:14:00,433 INFO [main.py:798]
{rank 0/64} MD step = 91300 step time: 00:00:00.366756 Performance: 36.613 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 06:14:09,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91300 18260 116.54 541.02 12773 -12232 -12232 3.7056 3.5472 1.7619 62889 2024-05-08 06:14:47,411 INFO [main.py:798]
{rank 0/64} MD step = 91400 step time: 00:00:00.347845 Performance: 36.613 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 06:14:56,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91400 18280 121.36 1177.8 13302 -12124 -12124 3.7099 3.5523 1.7637 62948 2024-05-08 06:15:34,051 INFO [main.py:798]
{rank 0/64} MD step = 91500 step time: 00:00:00.321638 Performance: 36.613 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-08 06:15:39,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 18300 119.84 962.37 13135 -12172 -12172 3.7139 3.5567 1.7658 63036 2024-05-08 06:16:21,797 INFO [main.py:798]
{rank 0/64} MD step = 91600 step time: 00:00:00.367198 Performance: 36.613 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 06:16:38,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91600 18320 118.99 890.65 13041 -12151 -12151 3.7201 3.5589 1.7688 63122 2024-05-08 06:17:14,549 INFO [main.py:798]
{rank 0/64} MD step = 91700 step time: 00:00:00.356782 Performance: 36.608 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 06:17:25,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91700 18340 118.1 903.67 12943 -12040 -12040 3.7268 3.5622 1.769 63182 2024-05-08 06:18:03,198 INFO [main.py:798]
{rank 0/64} MD step = 91800 step time: 00:00:00.312809 Performance: 36.607 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 06:18:11,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91800 18360 120.1 1144.9 13164 -12019 -12019 3.731 3.5667 1.7692 63217 2024-05-08 06:18:50,579 INFO [main.py:798]
{rank 0/64} MD step = 91900 step time: 00:00:00.362283 Performance: 36.607 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 06:19:00,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91900 18380 119.5 961.85 13097 -12136 -12136 3.7368 3.5711 1.7707 63222 2024-05-08 06:19:36,877 INFO [main.py:798]
{rank 0/64} MD step = 92000 step time: 00:00:00.350859 Performance: 36.608 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 06:19:46,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 18400 119.04 921.83 13047 -12125 -12125 3.7426 3.5778 1.7719 63340 2024-05-08 06:20:26,583 INFO [main.py:798]
{rank 0/64} MD step = 92100 step time: 00:00:00.379317 Performance: 36.606 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 06:20:33,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92100 18420 118.89 859.61 13031 -12171 -12171 3.7471 3.5827 1.7742 63378 2024-05-08 06:21:10,990 INFO [main.py:798]
{rank 0/64} MD step = 92200 step time: 00:00:00.398366 Performance: 36.608 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-08 06:21:28,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92200 18440 118.96 973.82 13038 -12064 -12064 3.7535 3.5864 1.775 63414 2024-05-08 06:22:05,925 INFO [main.py:798]
{rank 0/64} MD step = 92300 step time: 00:00:00.342879 Performance: 36.601 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 06:22:15,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92300 18460 119.84 1009.2 13135 -12126 -12126 3.7596 3.5902 1.7773 63492 2024-05-08 06:22:53,878 INFO [main.py:798]
{rank 0/64} MD step = 92400 step time: 00:00:00.371063 Performance: 36.601 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 06:23:03,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92400 18480 121.8 1061.9 13350 -12288 -12288 3.7636 3.5963 1.7781 63542 2024-05-08 06:23:40,918 INFO [main.py:798]
{rank 0/64} MD step = 92500 step time: 00:00:00.370606 Performance: 36.601 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 06:23:54,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 18500 120.01 912.2 13153 -12241 -12241 3.7696 3.5987 1.7787 63580 2024-05-08 06:24:33,066 INFO [main.py:798]
{rank 0/64} MD step = 92600 step time: 00:00:00.399820 Performance: 36.597 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 06:24:42,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92600 18520 120.04 996.15 13156 -12160 -12160 3.7735 3.6018 1.783 63662 2024-05-08 06:25:19,792 INFO [main.py:798]
{rank 0/64} MD step = 92700 step time: 00:00:00.368150 Performance: 36.597 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 06:25:26,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92700 18540 118.54 967.12 12992 -12025 -12025 3.7786 3.6061 1.7858 63702 2024-05-08 06:26:06,813 INFO [main.py:798]
{rank 0/64} MD step = 92800 step time: 00:00:00.358602 Performance: 36.597 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 06:26:18,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92800 18560 118.94 1045.2 13036 -11991 -11991 3.785 3.6105 1.7867 63748 2024-05-08 06:26:56,762 INFO [main.py:798]
{rank 0/64} MD step = 92900 step time: 00:00:00.327776 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 06:27:05,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92900 18580 118.02 841.06 12935 -12094 -12094 3.7901 3.6145 1.789 63818 2024-05-08 06:27:43,799 INFO [main.py:798]
{rank 0/64} MD step = 93000 step time: 00:00:00.318647 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-08 06:27:55,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 18600 118.9 790.55 13032 -12241 -12241 3.7943 3.6187 1.7896 63860 2024-05-08 06:28:38,788 INFO [main.py:798]
{rank 0/64} MD step = 93100 step time: 00:00:00.328770 Performance: 36.589 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 06:28:56,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93100 18620 120.47 934.17 13204 -12269 -12269 3.7989 3.6228 1.7901 63946 2024-05-08 06:29:32,191 INFO [main.py:798]
{rank 0/64} MD step = 93200 step time: 00:00:00.328704 Performance: 36.584 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 06:29:44,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93200 18640 121.39 1116.5 13304 -12188 -12188 3.802 3.6277 1.7914 63968 2024-05-08 06:30:22,907 INFO [main.py:798]
{rank 0/64} MD step = 93300 step time: 00:00:00.350885 Performance: 36.581 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 06:30:35,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93300 18660 121.87 1213 13357 -12144 -12144 3.8063 3.6313 1.7944 64018 2024-05-08 06:31:15,841 INFO [main.py:798]
{rank 0/64} MD step = 93400 step time: 00:00:00.380743 Performance: 36.576 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 06:31:27,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93400 18680 118.69 944.79 13008 -12064 -12064 3.8108 3.6356 1.7952 64085 2024-05-08 06:32:06,026 INFO [main.py:798]
{rank 0/64} MD step = 93500 step time: 00:00:00.392895 Performance: 36.574 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-08 06:32:19,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 18700 121.36 1027 13301 -12274 -12274 3.8144 3.6382 1.7979 64143 2024-05-08 06:32:57,115 INFO [main.py:798]
{rank 0/64} MD step = 93600 step time: 00:00:00.423792 Performance: 36.570 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 06:33:06,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93600 18720 121.4 1005.4 13305 -12300 -12300 3.8174 3.6413 1.7995 64183 2024-05-08 06:33:46,333 INFO [main.py:798]
{rank 0/64} MD step = 93700 step time: 00:00:00.374340 Performance: 36.569 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 06:34:01,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93700 18740 119.06 865.45 13049 -12183 -12183 3.8205 3.6465 1.8026 64233 2024-05-08 06:34:37,832 INFO [main.py:798]
{rank 0/64} MD step = 93800 step time: 00:00:00.327617 Performance: 36.565 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 06:34:49,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93800 18760 120.77 1020 13236 -12216 -12216 3.8239 3.6518 1.8038 64262 2024-05-08 06:35:27,158 INFO [main.py:798]
{rank 0/64} MD step = 93900 step time: 00:00:00.370371 Performance: 36.564 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 06:35:41,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 18780 120.44 831.03 13201 -12370 -12370 3.8269 3.6562 1.8044 64308 2024-05-08 06:36:19,347 INFO [main.py:798]
{rank 0/64} MD step = 94000 step time: 00:00:00.371064 Performance: 36.559 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-08 06:36:32,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 18800 118.68 646.41 13007 -12361 -12361 3.8322 3.6605 1.8054 64362 2024-05-08 06:37:12,003 INFO [main.py:798]
{rank 0/64} MD step = 94100 step time: 00:00:00.375532 Performance: 36.555 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 06:37:24,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 18820 120.73 875.58 13232 -12356 -12356 3.8388 3.663 1.8059 64401 2024-05-08 06:38:02,778 INFO [main.py:798]
{rank 0/64} MD step = 94200 step time: 00:00:00.362260 Performance: 36.552 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 06:38:12,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94200 18840 121.11 1059.3 13274 -12214 -12214 3.8462 3.6685 1.8086 64504 2024-05-08 06:38:53,691 INFO [main.py:798]
{rank 0/64} MD step = 94300 step time: 00:00:00.353096 Performance: 36.549 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 06:39:04,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94300 18860 120.55 1024.2 13212 -12188 -12188 3.8508 3.6713 1.8102 64573 2024-05-08 06:39:42,642 INFO [main.py:798]
{rank 0/64} MD step = 94400 step time: 00:00:00.414857 Performance: 36.548 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 06:39:53,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94400 18880 120.78 952.59 13237 -12285 -12285 3.8564 3.6752 1.8118 64627 2024-05-08 06:40:32,302 INFO [main.py:798]
{rank 0/64} MD step = 94500 step time: 00:00:00.434262 Performance: 36.546 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 06:40:45,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 18900 119.09 868.86 13053 -12184 -12184 3.8606 3.6799 1.8146 64681 2024-05-08 06:41:22,839 INFO [main.py:798]
{rank 0/64} MD step = 94600 step time: 00:00:00.407412 Performance: 36.543 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 06:41:35,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94600 18920 121.02 963.76 13264 -12300 -12300 3.8647 3.6835 1.8177 64715 2024-05-08 06:42:13,550 INFO [main.py:798]
{rank 0/64} MD step = 94700 step time: 00:00:00.466091 Performance: 36.540 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-08 06:42:24,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94700 18940 122.74 1242.9 13453 -12210 -12210 3.8702 3.6884 1.819 64776 2024-05-08 06:43:03,175 INFO [main.py:798]
{rank 0/64} MD step = 94800 step time: 00:00:00.393607 Performance: 36.539 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 06:43:13,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94800 18960 120.2 769.33 13174 -12405 -12405 3.8741 3.6926 1.8213 64809 2024-05-08 06:43:56,395 INFO [main.py:798]
{rank 0/64} MD step = 94900 step time: 00:00:00.432973 Performance: 36.534 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 06:44:04,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94900 18980 121.6 964.28 13327 -12363 -12363 3.8797 3.6959 1.824 64908 2024-05-08 06:44:42,600 INFO [main.py:798]
{rank 0/64} MD step = 95000 step time: 00:00:00.390278 Performance: 36.535 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 06:44:55,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 19000 118.92 796.9 13034 -12237 -12237 3.8843 3.7015 1.8268 64951 2024-05-08 06:45:35,858 INFO [main.py:798]
{rank 0/64} MD step = 95100 step time: 00:00:00.400425 Performance: 36.530 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 06:45:45,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95100 19020 119.85 945.46 13136 -12191 -12191 3.8884 3.7059 1.8296 64998 2024-05-08 06:46:25,906 INFO [main.py:798]
{rank 0/64} MD step = 95200 step time: 00:00:00.367708 Performance: 36.528 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-08 06:46:56,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95200 19040 119.79 757.77 13130 -12372 -12372 3.8925 3.7091 1.8305 65055 2024-05-08 06:47:35,194 INFO [main.py:798]
{rank 0/64} MD step = 95300 step time: 00:00:00.392570 Performance: 36.510 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 06:47:45,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95300 19060 120.13 926.1 13167 -12241 -12241 3.8977 3.7136 1.8326 65125 2024-05-08 06:48:25,695 INFO [main.py:798]
{rank 0/64} MD step = 95400 step time: 00:00:00.416961 Performance: 36.507 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 06:48:34,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95400 19080 119.5 888.95 13098 -12209 -12209 3.9023 3.7188 1.8336 65196 2024-05-08 06:49:16,178 INFO [main.py:798]
{rank 0/64} MD step = 95500 step time: 00:00:00.435968 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-08 06:49:27,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 19100 119.97 925.25 13149 -12224 -12224 3.9069 3.7226 1.8374 65275 2024-05-08 06:50:06,483 INFO [main.py:798]
{rank 0/64} MD step = 95600 step time: 00:00:00.405502 Performance: 36.502 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-08 06:50:13,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95600 19120 119.99 918.47 13151 -12232 -12232 3.913 3.7256 1.8383 65346 2024-05-08 06:50:53,075 INFO [main.py:798]
{rank 0/64} MD step = 95700 step time: 00:00:00.379737 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-08 06:51:01,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95700 19140 118.92 768.53 13033 -12265 -12265 3.9182 3.7308 1.8392 65403 2024-05-08 06:51:39,403 INFO [main.py:798]
{rank 0/64} MD step = 95800 step time: 00:00:00.383967 Performance: 36.504 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-08 06:51:47,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95800 19160 120.99 963.52 13260 -12297 -12297 3.9225 3.7359 1.8386 65442 2024-05-08 06:52:27,323 INFO [main.py:798]
{rank 0/64} MD step = 95900 step time: 00:00:00.417548 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-08 06:52:34,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95900 19180 121.03 893.85 13265 -12371 -12371 3.9256 3.7395 1.8406 65501 2024-05-08 06:53:15,087 INFO [main.py:798]
{rank 0/64} MD step = 96000 step time: 00:00:00.407191 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-08 06:53:25,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 19200 119.28 683.44 13073 -12390 -12390 3.9298 3.7441 1.8424 65561 2024-05-08 06:54:05,661 INFO [main.py:798]
{rank 0/64} MD step = 96100 step time: 00:00:00.409559 Performance: 36.500 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 06:54:12,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96100 19220 119.04 621.09 13047 -12426 -12426 3.935 3.7486 1.8441 65615 2024-05-08 06:54:52,520 INFO [main.py:798]
{rank 0/64} MD step = 96200 step time: 00:00:00.410420 Performance: 36.501 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 06:54:59,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96200 19240 121.46 939.65 13312 -12373 -12373 3.9381 3.7506 1.8453 65669 2024-05-08 06:55:38,744 INFO [main.py:798]
{rank 0/64} MD step = 96300 step time: 00:00:00.429228 Performance: 36.502 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 06:55:46,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96300 19260 118.64 577.59 13003 -12426 -12426 3.9426 3.7532 1.8474 65745 2024-05-08 06:56:28,943 INFO [main.py:798]
{rank 0/64} MD step = 96400 step time: 00:00:00.362855 Performance: 36.499 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 06:56:41,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96400 19280 119.88 602.2 13139 -12536 -12536 3.947 3.7567 1.85 65786 2024-05-08 06:57:22,287 INFO [main.py:798]
{rank 0/64} MD step = 96500 step time: 00:00:00.370383 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 06:57:27,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 19300 121.3 789.32 13295 -12505 -12505 3.9528 3.761 1.8542 65849 2024-05-08 06:58:09,823 INFO [main.py:798]
{rank 0/64} MD step = 96600 step time: 00:00:00.377106 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 06:58:16,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96600 19320 121.64 796.85 13332 -12536 -12536 3.9584 3.7655 1.8573 65907 2024-05-08 06:58:55,702 INFO [main.py:798]
{rank 0/64} MD step = 96700 step time: 00:00:00.410610 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 06:59:05,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96700 19340 119.14 364.61 13058 -12694 -12694 3.9617 3.77 1.8611 65946 2024-05-08 06:59:43,006 INFO [main.py:798]
{rank 0/64} MD step = 96800 step time: 00:00:00.323034 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-08 07:00:15,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96800 19360 120.4 567.59 13196 -12628 -12628 3.9662 3.7723 1.862 65988 2024-05-08 07:00:57,558 INFO [main.py:798]
{rank 0/64} MD step = 96900 step time: 00:00:00.420057 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-08 07:01:05,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96900 19380 121.27 941.76 13292 -12350 -12350 3.9717 3.7758 1.8652 66066 2024-05-08 07:01:44,712 INFO [main.py:798]
{rank 0/64} MD step = 97000 step time: 00:00:00.399595 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-08 07:01:51,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 19400 119.95 606.46 13146 -12540 -12540 3.9747 3.7787 1.8675 66110 2024-05-08 07:02:34,286 INFO [main.py:798]
{rank 0/64} MD step = 97100 step time: 00:00:00.379820 Performance: 36.472 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-08 07:02:51,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 19420 121.59 838.22 13327 -12489 -12489 3.9804 3.7823 1.8694 66151 2024-05-08 07:03:31,825 INFO [main.py:798]
{rank 0/64} MD step = 97200 step time: 00:00:00.392844 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 07:03:54,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97200 19440 122.1 607.12 13382 -12775 -12775 3.9841 3.7868 1.8735 66213 2024-05-08 07:04:33,781 INFO [main.py:798]
{rank 0/64} MD step = 97300 step time: 00:00:00.413815 Performance: 36.453 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 07:04:41,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97300 19460 118.67 517.04 13007 -12490 -12490 3.9886 3.7931 1.874 66292 2024-05-08 07:05:19,166 INFO [main.py:798]
{rank 0/64} MD step = 97400 step time: 00:00:00.397009 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 07:05:28,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97400 19480 118.69 401.06 13009 -12608 -12608 3.9928 3.7979 1.8741 66367 2024-05-08 07:06:09,305 INFO [main.py:798]
{rank 0/64} MD step = 97500 step time: 00:00:00.395565 Performance: 36.452 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 07:06:17,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 19500 121.03 684.48 13265 -12581 -12581 3.9973 3.7998 1.8756 66431 2024-05-08 07:06:57,281 INFO [main.py:798]
{rank 0/64} MD step = 97600 step time: 00:00:00.377922 Performance: 36.452 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-08 07:07:06,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97600 19520 120.35 537.63 13191 -12653 -12653 4.0021 3.8051 1.8779 66470 2024-05-08 07:07:47,072 INFO [main.py:798]
{rank 0/64} MD step = 97700 step time: 00:00:00.451680 Performance: 36.450 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-08 07:07:57,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97700 19540 121.23 708.44 13287 -12579 -12579 4.0078 3.8092 1.88 66563 2024-05-08 07:08:37,124 INFO [main.py:798]
{rank 0/64} MD step = 97800 step time: 00:00:00.434731 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-08 07:08:44,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97800 19560 120.82 743.43 13242 -12499 -12499 4.0145 3.8145 1.8808 66647 2024-05-08 07:09:25,019 INFO [main.py:798]
{rank 0/64} MD step = 97900 step time: 00:00:00.385949 Performance: 36.447 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-08 07:09:32,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97900 19580 120.54 748.01 13211 -12463 -12463 4.0195 3.819 1.8835 66710 2024-05-08 07:10:11,869 INFO [main.py:798]
{rank 0/64} MD step = 98000 step time: 00:00:00.397380 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-08 07:10:22,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 19600 120.79 624.3 13238 -12614 -12614 4.0257 3.8227 1.8847 66763 2024-05-08 07:11:01,761 INFO [main.py:798]
{rank 0/64} MD step = 98100 step time: 00:00:00.368028 Performance: 36.446 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 07:11:09,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98100 19620 119.68 523.72 13117 -12593 -12593 4.0301 3.8261 1.8861 66803 2024-05-08 07:11:50,992 INFO [main.py:798]
{rank 0/64} MD step = 98200 step time: 00:00:00.415351 Performance: 36.444 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 07:11:58,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98200 19640 119.8 595.77 13130 -12534 -12534 4.035 3.83 1.8902 66869 2024-05-08 07:12:37,834 INFO [main.py:798]
{rank 0/64} MD step = 98300 step time: 00:00:00.379629 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 07:12:44,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98300 19660 118.06 445.07 12940 -12495 -12495 4.0383 3.8359 1.89 66933 2024-05-08 07:13:24,701 INFO [main.py:798]
{rank 0/64} MD step = 98400 step time: 00:00:00.377306 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 07:13:32,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98400 19680 120.48 639.03 13205 -12566 -12566 4.0418 3.8393 1.893 66988 2024-05-08 07:14:13,052 INFO [main.py:798]
{rank 0/64} MD step = 98500 step time: 00:00:00.368094 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 07:14:24,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 120.51 523.35 13208 -12685 -12685 4.0457 3.8429 1.8939 67044 2024-05-08 07:15:04,272 INFO [main.py:798]
{rank 0/64} MD step = 98600 step time: 00:00:00.408666 Performance: 36.442 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 07:15:16,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98600 19720 121.17 715.92 13281 -12565 -12565 4.0498 3.8466 1.8949 67115 2024-05-08 07:15:53,691 INFO [main.py:798]
{rank 0/64} MD step = 98700 step time: 00:00:00.347697 Performance: 36.440 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 07:16:07,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98700 19740 120.31 604.47 13186 -12582 -12582 4.0545 3.8511 1.8962 67155 2024-05-08 07:16:47,935 INFO [main.py:798]
{rank 0/64} MD step = 98800 step time: 00:00:00.362966 Performance: 36.435 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:16:59,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98800 19760 117.99 295.31 12932 -12637 -12637 4.0597 3.8554 1.8986 67240 2024-05-08 07:17:37,463 INFO [main.py:798]
{rank 0/64} MD step = 98900 step time: 00:00:00.365065 Performance: 36.433 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:17:54,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98900 19780 120.23 412.35 13178 -12765 -12765 4.0646 3.8591 1.9007 67284 2024-05-08 07:18:32,187 INFO [main.py:798]
{rank 0/64} MD step = 99000 step time: 00:00:00.373140 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:18:40,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 19800 118.81 458.92 13021 -12563 -12563 4.0693 3.8627 1.9032 67345 2024-05-08 07:19:20,135 INFO [main.py:798]
{rank 0/64} MD step = 99100 step time: 00:00:00.361920 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:19:32,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 19820 118.92 428.23 13034 -12606 -12606 4.0734 3.8667 1.9055 67404 2024-05-08 07:20:10,784 INFO [main.py:798]
{rank 0/64} MD step = 99200 step time: 00:00:00.430176 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:20:16,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99200 19840 120.19 826.83 13173 -12346 -12346 4.0789 3.8715 1.9069 67464 2024-05-08 07:20:57,090 INFO [main.py:798]
{rank 0/64} MD step = 99300 step time: 00:00:00.421644 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:21:05,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99300 19860 121.84 908.5 13354 -12445 -12445 4.0821 3.8749 1.9082 67549 2024-05-08 07:21:45,258 INFO [main.py:798]
{rank 0/64} MD step = 99400 step time: 00:00:00.405526 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:21:53,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99400 19880 119.96 666.54 13148 -12481 -12481 4.0861 3.8795 1.9099 67601 2024-05-08 07:22:33,213 INFO [main.py:798]
{rank 0/64} MD step = 99500 step time: 00:00:00.430652 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:22:41,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 19900 118.75 298.07 13015 -12717 -12717 4.0915 3.8832 1.9118 67650 2024-05-08 07:23:19,272 INFO [main.py:798]
{rank 0/64} MD step = 99600 step time: 00:00:00.408987 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:23:24,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99600 19920 119.81 630.49 13131 -12501 -12501 4.0987 3.887 1.913 67715 2024-05-08 07:24:05,728 INFO [main.py:798]
{rank 0/64} MD step = 99700 step time: 00:00:00.395342 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:24:13,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99700 19940 121.11 750.36 13273 -12523 -12523 4.1043 3.8912 1.9146 67789 2024-05-08 07:24:52,853 INFO [main.py:798]
{rank 0/64} MD step = 99800 step time: 00:00:00.398317 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:25:00,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99800 19960 120.95 746.2 13256 -12510 -12510 4.1068 3.8963 1.9148 67875 2024-05-08 07:25:39,576 INFO [main.py:798]
{rank 0/64} MD step = 99900 step time: 00:00:00.391936 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:25:47,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99900 19980 121.47 822.76 13313 -12490 -12490 4.1124 3.9008 1.9167 67935 2024-05-08 07:26:29,299 INFO [main.py:798]
{rank 0/64} MD step = 100000 step time: 00:00:00.375568 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:26:37,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 20000 120.14 808.22 13168 -12360 -12360 4.1185 3.9047 1.9195 68008 2024-05-08 07:27:16,239 INFO [main.py:798]
{rank 0/64} MD step = 100100 step time: 00:00:00.391640 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:27:23,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100100 20020 119.74 668.86 13123 -12454 -12454 4.1221 3.9081 1.9213 68047 2024-05-08 07:28:04,396 INFO [main.py:798]
{rank 0/64} MD step = 100200 step time: 00:00:00.398738 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:28:12,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100200 20040 119.08 512.47 13051 -12539 -12539 4.1278 3.912 1.9241 68110 2024-05-08 07:28:52,625 INFO [main.py:798]
{rank 0/64} MD step = 100300 step time: 00:00:00.359867 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:28:58,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100300 20060 119.25 632.05 13070 -12438 -12438 4.1309 3.9158 1.9267 68167 2024-05-08 07:29:40,660 INFO [main.py:798]
{rank 0/64} MD step = 100400 step time: 00:00:00.375406 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:29:51,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100400 20080 120.53 733.37 13211 -12477 -12477 4.1332 3.9189 1.9291 68249 2024-05-08 07:30:32,198 INFO [main.py:798]
{rank 0/64} MD step = 100500 step time: 00:00:00.390634 Performance: 36.421 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:30:42,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100500 20100 119.84 712.77 13135 -12422 -12422 4.1379 3.9218 1.9322 68319 2024-05-08 07:31:21,303 INFO [main.py:798]
{rank 0/64} MD step = 100600 step time: 00:00:00.374328 Performance: 36.420 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:31:30,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100600 20120 120.46 518.46 13202 -12684 -12684 4.1402 3.9273 1.9335 68379 2024-05-08 07:32:09,782 INFO [main.py:798]
{rank 0/64} MD step = 100700 step time: 00:00:00.358322 Performance: 36.419 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:32:17,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100700 20140 119.5 436.4 13097 -12661 -12661 4.1463 3.9318 1.9377 68432 2024-05-08 07:32:56,812 INFO [main.py:798]
{rank 0/64} MD step = 100800 step time: 00:00:00.387728 Performance: 36.419 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:33:12,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100800 20160 120.12 776.51 13165 -12388 -12388 4.1509 3.9379 1.9401 68502 2024-05-08 07:33:48,856 INFO [main.py:798]
{rank 0/64} MD step = 100900 step time: 00:00:00.358970 Performance: 36.416 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:34:02,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100900 20180 120.66 539.68 13224 -12685 -12685 4.1549 3.9431 1.9411 68537 2024-05-08 07:34:42,061 INFO [main.py:798]
{rank 0/64} MD step = 101000 step time: 00:00:00.409561 Performance: 36.411 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:34:52,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101000 20200 118.13 406.92 12947 -12540 -12540 4.1593 3.9501 1.9449 68591 2024-05-08 07:35:30,884 INFO [main.py:798]
{rank 0/64} MD step = 101100 step time: 00:00:00.369822 Performance: 36.410 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:35:39,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101100 20220 121.23 536.36 13287 -12751 -12751 4.1636 3.9548 1.9479 68633 2024-05-08 07:36:17,775 INFO [main.py:798]
{rank 0/64} MD step = 101200 step time: 00:00:00.396568 Performance: 36.411 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:36:29,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101200 20240 119.34 387.11 13080 -12693 -12693 4.1679 3.9583 1.95 68684 2024-05-08 07:37:05,424 INFO [main.py:798]
{rank 0/64} MD step = 101300 step time: 00:00:00.409444 Performance: 36.411 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:37:13,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101300 20260 122.29 831.02 13403 -12572 -12572 4.1711 3.9623 1.9507 68777 2024-05-08 07:37:53,472 INFO [main.py:798]
{rank 0/64} MD step = 101400 step time: 00:00:00.400395 Performance: 36.410 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:37:59,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101400 20280 121.2 635.83 13284 -12648 -12648 4.1767 3.9664 1.955 68836 2024-05-08 07:38:39,356 INFO [main.py:798]
{rank 0/64} MD step = 101500 step time: 00:00:00.452111 Performance: 36.411 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:38:47,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101500 20300 120.39 783.85 13195 -12411 -12411 4.1814 3.9703 1.9563 68896 2024-05-08 07:39:26,344 INFO [main.py:798]
{rank 0/64} MD step = 101600 step time: 00:00:00.397039 Performance: 36.412 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:39:33,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101600 20320 119.73 518.5 13123 -12605 -12605 4.1858 3.9737 1.9585 68976 2024-05-08 07:40:12,519 INFO [main.py:798]
{rank 0/64} MD step = 101700 step time: 00:00:00.374291 Performance: 36.413 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:40:19,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101700 20340 120.22 521.97 13176 -12654 -12654 4.1892 3.9761 1.9594 69036 2024-05-08 07:41:00,336 INFO [main.py:798]
{rank 0/64} MD step = 101800 step time: 00:00:00.419718 Performance: 36.412 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:41:06,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101800 20360 120.22 592.46 13176 -12584 -12584 4.1944 3.9779 1.9612 69125 2024-05-08 07:41:46,470 INFO [main.py:798]
{rank 0/64} MD step = 101900 step time: 00:00:00.406940 Performance: 36.413 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:41:52,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101900 20380 117.87 276.46 12919 -12643 -12643 4.1976 3.9815 1.9649 69201 2024-05-08 07:42:32,933 INFO [main.py:798]
{rank 0/64} MD step = 102000 step time: 00:00:00.374517 Performance: 36.414 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:42:38,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102000 20400 120.1 453.1 13163 -12709 -12709 4.2013 3.9865 1.968 69273 2024-05-08 07:43:18,145 INFO [main.py:798]
{rank 0/64} MD step = 102100 step time: 00:00:00.364646 Performance: 36.416 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:43:24,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102100 20420 119.55 536.91 13103 -12566 -12566 4.2036 3.9913 1.9692 69325 2024-05-08 07:44:05,030 INFO [main.py:798]
{rank 0/64} MD step = 102200 step time: 00:00:00.390805 Performance: 36.416 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 07:44:10,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102200 20440 118.41 272.67 12978 -12705 -12705 4.2071 3.9955 1.9699 69371 2024-05-08 07:44:49,716 INFO [main.py:798]
{rank 0/64} MD step = 102300 step time: 00:00:00.364660 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:44:56,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102300 20460 120.13 461.04 13166 -12705 -12705 4.2109 3.9988 1.9716 69443 2024-05-08 07:45:36,227 INFO [main.py:798]
{rank 0/64} MD step = 102400 step time: 00:00:00.367807 Performance: 36.419 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:45:43,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102400 20480 119.68 575.8 13117 -12542 -12542 4.2167 4.0022 1.9722 69521 2024-05-08 07:46:23,199 INFO [main.py:798]
{rank 0/64} MD step = 102500 step time: 00:00:00.395656 Performance: 36.419 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:46:27,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102500 20500 119.04 442.7 13047 -12605 -12605 4.2196 4.0059 1.9756 69545 2024-05-08 07:47:09,072 INFO [main.py:798]
{rank 0/64} MD step = 102600 step time: 00:00:00.374141 Performance: 36.421 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:47:15,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102600 20520 121.03 748.7 13265 -12517 -12517 4.224 4.0087 1.9787 69627 2024-05-08 07:47:55,116 INFO [main.py:798]
{rank 0/64} MD step = 102700 step time: 00:00:00.374114 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:48:01,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102700 20540 120.84 583.84 13244 -12661 -12661 4.2254 4.0112 1.9809 69656 2024-05-08 07:48:41,427 INFO [main.py:798]
{rank 0/64} MD step = 102800 step time: 00:00:00.378002 Performance: 36.423 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:48:47,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102800 20560 119.23 415.85 13067 -12651 -12651 4.2313 4.0138 1.9833 69749 2024-05-08 07:49:26,715 INFO [main.py:798]
{rank 0/64} MD step = 102900 step time: 00:00:00.386175 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:49:36,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102900 20580 120.19 560.13 13173 -12613 -12613 4.2365 4.0158 1.9855 69784 2024-05-08 07:50:18,100 INFO [main.py:798]
{rank 0/64} MD step = 103000 step time: 00:00:00.422206 Performance: 36.421 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:50:24,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103000 20600 120.36 544.04 13192 -12648 -12648 4.2392 4.0189 1.9869 69834 2024-05-08 07:51:05,418 INFO [main.py:798]
{rank 0/64} MD step = 103100 step time: 00:00:00.377020 Performance: 36.421 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:51:13,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103100 20620 121.49 929.94 13316 -12386 -12386 4.2443 4.0246 1.9899 69909 2024-05-08 07:51:53,664 INFO [main.py:798]
{rank 0/64} MD step = 103200 step time: 00:00:00.381817 Performance: 36.421 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:52:03,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103200 20640 120.94 829.48 13255 -12425 -12425 4.2486 4.028 1.9918 69967 2024-05-08 07:52:44,021 INFO [main.py:798]
{rank 0/64} MD step = 103300 step time: 00:00:00.400643 Performance: 36.419 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:52:50,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103300 20660 120.24 594.13 13178 -12584 -12584 4.2525 4.0309 1.9947 70018 2024-05-08 07:53:30,344 INFO [main.py:798]
{rank 0/64} MD step = 103400 step time: 00:00:00.436369 Performance: 36.419 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:53:38,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103400 20680 119.69 744.75 13118 -12373 -12373 4.2572 4.0338 1.9986 70083 2024-05-08 07:54:17,063 INFO [main.py:798]
{rank 0/64} MD step = 103500 step time: 00:00:00.400564 Performance: 36.420 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:54:23,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103500 20700 118.07 645.08 12941 -12296 -12296 4.2602 4.0386 1.9997 70200 2024-05-08 07:55:03,547 INFO [main.py:798]
{rank 0/64} MD step = 103600 step time: 00:00:00.396767 Performance: 36.421 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:55:11,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103600 20720 120.7 779.67 13228 -12449 -12449 4.2664 4.0443 2.0028 70208 2024-05-08 07:55:52,092 INFO [main.py:798]
{rank 0/64} MD step = 103700 step time: 00:00:00.368314 Performance: 36.420 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:55:58,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103700 20740 119.61 538.79 13109 -12570 -12570 4.2713 4.0482 2.0053 70278 2024-05-08 07:56:38,835 INFO [main.py:798]
{rank 0/64} MD step = 103800 step time: 00:00:00.366993 Performance: 36.420 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:56:44,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103800 20760 119.69 527.29 13119 -12591 -12591 4.2753 4.0516 2.0084 70329 2024-05-08 07:57:24,131 INFO [main.py:798]
{rank 0/64} MD step = 103900 step time: 00:00:00.387089 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:57:31,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103900 20780 118.88 510.65 13029 -12519 -12519 4.2827 4.0567 2.0109 70413 2024-05-08 07:58:10,778 INFO [main.py:798]
{rank 0/64} MD step = 104000 step time: 00:00:00.367993 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:58:15,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104000 20800 121.71 751.22 13339 -12588 -12588 4.2877 4.0625 2.0126 70472 2024-05-08 07:58:56,763 INFO [main.py:798]
{rank 0/64} MD step = 104100 step time: 00:00:00.381218 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:59:04,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104100 20820 123.41 1040.5 13526 -12485 -12485 4.2939 4.0674 2.0151 70523 2024-05-08 07:59:43,836 INFO [main.py:798]
{rank 0/64} MD step = 104200 step time: 00:00:00.369459 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 07:59:49,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104200 20840 118.43 345.35 12980 -12634 -12634 4.2994 4.0705 2.0161 70552 2024-05-08 08:00:29,697 INFO [main.py:798]
{rank 0/64} MD step = 104300 step time: 00:00:00.422560 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:00:37,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104300 20860 120.2 631.42 13174 -12542 -12542 4.3038 4.0735 2.0164 70583 2024-05-08 08:01:17,587 INFO [main.py:798]
{rank 0/64} MD step = 104400 step time: 00:00:00.364588 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:01:24,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104400 20880 119.84 589.94 13135 -12545 -12545 4.3067 4.0759 2.0177 70627 2024-05-08 08:02:04,973 INFO [main.py:798]
{rank 0/64} MD step = 104500 step time: 00:00:00.390958 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:02:11,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104500 20900 118.74 574.13 13014 -12440 -12440 4.311 4.0801 2.0203 70699 2024-05-08 08:02:51,294 INFO [main.py:798]
{rank 0/64} MD step = 104600 step time: 00:00:00.411083 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:02:57,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104600 20920 120.32 720.13 13187 -12467 -12467 4.3157 4.085 2.0219 70739 2024-05-08 08:03:37,003 INFO [main.py:798]
{rank 0/64} MD step = 104700 step time: 00:00:00.395606 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:03:44,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104700 20940 120.23 612.97 13178 -12565 -12565 4.319 4.0886 2.024 70806 2024-05-08 08:04:24,176 INFO [main.py:798]
{rank 0/64} MD step = 104800 step time: 00:00:00.419448 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:04:28,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104800 20960 120.78 874.6 13238 -12363 -12363 4.3225 4.0937 2.0265 70876 2024-05-08 08:05:10,521 INFO [main.py:798]
{rank 0/64} MD step = 104900 step time: 00:00:00.443988 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:05:17,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104900 20980 120.37 799.34 13192 -12393 -12393 4.3278 4.0982 2.0287 70958 2024-05-08 08:05:57,517 INFO [main.py:798]
{rank 0/64} MD step = 105000 step time: 00:00:00.410055 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:06:03,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105000 21000 120.14 815.73 13167 -12351 -12351 4.3318 4.1027 2.0298 70963 2024-05-08 08:06:43,766 INFO [main.py:798]
{rank 0/64} MD step = 105100 step time: 00:00:00.415578 Performance: 36.429 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:06:48,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105100 21020 118.9 567.46 13031 -12464 -12464 4.3369 4.1065 2.0314 71008 2024-05-08 08:07:29,511 INFO [main.py:798]
{rank 0/64} MD step = 105200 step time: 00:00:00.368140 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:07:34,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105200 21040 120.46 721.23 13202 -12481 -12481 4.3403 4.1111 2.0341 71082 2024-05-08 08:08:13,342 INFO [main.py:798]
{rank 0/64} MD step = 105300 step time: 00:00:00.366980 Performance: 36.433 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:08:20,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105300 21060 120.73 687.04 13233 -12546 -12546 4.3459 4.1175 2.0369 71121 2024-05-08 08:09:01,328 INFO [main.py:798]
{rank 0/64} MD step = 105400 step time: 00:00:00.360082 Performance: 36.432 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:09:06,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105400 21080 119.51 644.64 13098 -12454 -12454 4.3476 4.1202 2.0411 71207 2024-05-08 08:09:48,022 INFO [main.py:798]
{rank 0/64} MD step = 105500 step time: 00:00:00.347940 Performance: 36.433 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:10:03,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105500 21100 120.06 558.55 13159 -12601 -12601 4.3507 4.1238 2.043 71232 2024-05-08 08:10:44,000 INFO [main.py:798]
{rank 0/64} MD step = 105600 step time: 00:00:00.379315 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:10:50,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105600 21120 118.86 416.78 13027 -12610 -12610 4.354 4.1277 2.0447 71286 2024-05-08 08:11:29,806 INFO [main.py:798]
{rank 0/64} MD step = 105700 step time: 00:00:00.373216 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:11:39,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105700 21140 120.67 669.68 13226 -12556 -12556 4.3585 4.1326 2.0466 71340 2024-05-08 08:12:17,812 INFO [main.py:798]
{rank 0/64} MD step = 105800 step time: 00:00:00.380346 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:12:25,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105800 21160 118.44 195.24 12981 -12785 -12785 4.3625 4.1346 2.0501 71347 2024-05-08 08:13:04,752 INFO [main.py:798]
{rank 0/64} MD step = 105900 step time: 00:00:00.377060 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:13:25,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105900 21180 120.87 564.05 13247 -12683 -12683 4.3675 4.1383 2.051 71423 2024-05-08 08:14:05,046 INFO [main.py:798]
{rank 0/64} MD step = 106000 step time: 00:00:00.434950 Performance: 36.419 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:14:11,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106000 21200 120.38 504.74 13193 -12689 -12689 4.3708 4.141 2.0525 71508 2024-05-08 08:14:53,393 INFO [main.py:798]
{rank 0/64} MD step = 106100 step time: 00:00:00.432554 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:15:03,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106100 21220 118.67 345.61 13007 -12661 -12661 4.3752 4.1444 2.0533 71577 2024-05-08 08:15:43,952 INFO [main.py:798]
{rank 0/64} MD step = 106200 step time: 00:00:00.436489 Performance: 36.416 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 08:15:52,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106200 21240 119.44 521.47 13090 -12569 -12569 4.3807 4.147 2.0549 71656 2024-05-08 08:16:31,424 INFO [main.py:798]
{rank 0/64} MD step = 106300 step time: 00:00:00.420055 Performance: 36.416 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 08:16:37,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106300 21260 119.66 549.41 13115 -12565 -12565 4.3845 4.1509 2.0581 71695 2024-05-08 08:17:16,783 INFO [main.py:798]
{rank 0/64} MD step = 106400 step time: 00:00:00.385337 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 08:17:25,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106400 21280 119.06 475.64 13049 -12574 -12574 4.3911 4.1552 2.0608 71763 2024-05-08 08:18:05,265 INFO [main.py:798]
{rank 0/64} MD step = 106500 step time: 00:00:00.424650 Performance: 36.416 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 08:18:11,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106500 21300 118.59 287.44 12998 -12710 -12710 4.3951 4.1592 2.0627 71840 2024-05-08 08:18:51,781 INFO [main.py:798]
{rank 0/64} MD step = 106600 step time: 00:00:00.383025 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 08:18:56,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106600 21320 119.89 324.94 13140 -12816 -12816 4.3988 4.1631 2.0667 71895 2024-05-08 08:19:38,260 INFO [main.py:798]
{rank 0/64} MD step = 106700 step time: 00:00:00.383174 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:19:44,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106700 21340 118.81 135.25 13022 -12887 -12887 4.402 4.1684 2.0671 71967 2024-05-08 08:20:24,505 INFO [main.py:798]
{rank 0/64} MD step = 106800 step time: 00:00:00.409985 Performance: 36.419 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:20:30,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106800 21360 117.92 194.98 12924 -12729 -12729 4.4051 4.1732 2.0682 72063 2024-05-08 08:21:10,419 INFO [main.py:798]
{rank 0/64} MD step = 106900 step time: 00:00:00.375964 Performance: 36.420 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:21:16,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106900 21380 121.1 514.66 13273 -12758 -12758 4.4108 4.1765 2.0702 72112 2024-05-08 08:21:55,945 INFO [main.py:798]
{rank 0/64} MD step = 107000 step time: 00:00:00.407134 Performance: 36.421 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:22:01,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107000 21400 118.67 164.65 13006 -12842 -12842 4.4146 4.1812 2.0732 72175 2024-05-08 08:22:41,222 INFO [main.py:798]
{rank 0/64} MD step = 107100 step time: 00:00:00.413963 Performance: 36.423 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:22:47,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107100 21420 118.29 26.405 12965 -12938 -12938 4.4193 4.183 2.0755 72281 2024-05-08 08:23:29,407 INFO [main.py:798]
{rank 0/64} MD step = 107200 step time: 00:00:00.407803 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:23:36,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107200 21440 118.95 258.55 13037 -12778 -12778 4.4234 4.1891 2.0784 72288 2024-05-08 08:24:16,961 INFO [main.py:798]
{rank 0/64} MD step = 107300 step time: 00:00:00.380527 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:24:23,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107300 21460 120.91 453.87 13252 -12798 -12798 4.4256 4.1926 2.0804 72389 2024-05-08 08:25:03,334 INFO [main.py:798]
{rank 0/64} MD step = 107400 step time: 00:00:00.377176 Performance: 36.423 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:25:09,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107400 21480 120.41 324.04 13197 -12873 -12873 4.4274 4.1957 2.0815 72412 2024-05-08 08:25:49,032 INFO [main.py:798]
{rank 0/64} MD step = 107500 step time: 00:00:00.396609 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:25:54,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107500 21500 118.96 279.64 13039 -12759 -12759 4.4305 4.199 2.0834 72456 2024-05-08 08:26:36,043 INFO [main.py:798]
{rank 0/64} MD step = 107600 step time: 00:00:00.410003 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:26:44,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107600 21520 120.2 405.56 13175 -12769 -12769 4.4346 4.2017 2.0857 72521 2024-05-08 08:27:24,648 INFO [main.py:798]
{rank 0/64} MD step = 107700 step time: 00:00:00.441154 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:27:32,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107700 21540 119.87 366.45 13138 -12772 -12772 4.4399 4.2056 2.09 72599 2024-05-08 08:28:11,405 INFO [main.py:798]
{rank 0/64} MD step = 107800 step time: 00:00:00.386878 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:28:17,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107800 21560 120.52 499.33 13210 -12710 -12710 4.4441 4.2082 2.0933 72680 2024-05-08 08:28:58,422 INFO [main.py:798]
{rank 0/64} MD step = 107900 step time: 00:00:00.440490 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:29:06,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107900 21580 120.33 640.24 13188 -12548 -12548 4.4486 4.2138 2.0923 72735 2024-05-08 08:29:45,852 INFO [main.py:798]
{rank 0/64} MD step = 108000 step time: 00:00:00.393332 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:29:52,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108000 21600 118.52 298.17 12990 -12691 -12691 4.4542 4.2183 2.0934 72784 2024-05-08 08:30:31,037 INFO [main.py:798]
{rank 0/64} MD step = 108100 step time: 00:00:00.397912 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:30:38,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108100 21620 118.94 447.65 13036 -12588 -12588 4.457 4.2232 2.0953 72887 2024-05-08 08:31:15,988 INFO [main.py:798]
{rank 0/64} MD step = 108200 step time: 00:00:00.401058 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:31:24,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108200 21640 119.71 414.99 13121 -12706 -12706 4.461 4.2276 2.0964 72914 2024-05-08 08:32:03,478 INFO [main.py:798]
{rank 0/64} MD step = 108300 step time: 00:00:00.389942 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:32:12,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108300 21660 120.74 531.85 13233 -12702 -12702 4.4648 4.231 2.0983 72970 2024-05-08 08:32:53,396 INFO [main.py:798]
{rank 0/64} MD step = 108400 step time: 00:00:00.397952 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:32:59,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108400 21680 120.42 576.61 13199 -12622 -12622 4.4702 4.2358 2.0998 73036 2024-05-08 08:33:38,676 INFO [main.py:798]
{rank 0/64} MD step = 108500 step time: 00:00:00.358109 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:33:50,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108500 21700 119.74 443.37 13123 -12680 -12680 4.4759 4.2388 2.1024 73108 2024-05-08 08:34:30,178 INFO [main.py:798]
{rank 0/64} MD step = 108600 step time: 00:00:00.403845 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:34:36,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108600 21720 119.6 436.31 13109 -12672 -12672 4.4813 4.2417 2.1038 73166 2024-05-08 08:35:17,064 INFO [main.py:798]
{rank 0/64} MD step = 108700 step time: 00:00:00.413508 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:35:22,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108700 21740 120.33 622.13 13189 -12567 -12567 4.4854 4.2445 2.1057 73245 2024-05-08 08:36:02,558 INFO [main.py:798]
{rank 0/64} MD step = 108800 step time: 00:00:00.415308 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:36:08,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108800 21760 119.4 381.46 13087 -12705 -12705 4.4891 4.2487 2.1085 73296 2024-05-08 08:36:48,376 INFO [main.py:798]
{rank 0/64} MD step = 108900 step time: 00:00:00.442697 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:36:53,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108900 21780 120.18 467.79 13172 -12704 -12704 4.4932 4.2522 2.1102 73372 2024-05-08 08:37:35,382 INFO [main.py:798]
{rank 0/64} MD step = 109000 step time: 00:00:00.417801 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:37:41,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109000 21800 119.44 529.73 13091 -12561 -12561 4.4979 4.256 2.1117 73449 2024-05-08 08:38:21,237 INFO [main.py:798]
{rank 0/64} MD step = 109100 step time: 00:00:00.394168 Performance: 36.429 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:38:32,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109100 21820 118.19 325.91 12954 -12628 -12628 4.5024 4.2577 2.1112 73489 2024-05-08 08:39:10,164 INFO [main.py:798]
{rank 0/64} MD step = 109200 step time: 00:00:00.398474 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:39:16,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109200 21840 121.99 968.18 13370 -12402 -12402 4.5047 4.261 2.1129 73564 2024-05-08 08:39:57,040 INFO [main.py:798]
{rank 0/64} MD step = 109300 step time: 00:00:00.351221 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:40:03,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109300 21860 120.52 595.72 13209 -12613 -12613 4.5073 4.266 2.1149 73600 2024-05-08 08:40:43,543 INFO [main.py:798]
{rank 0/64} MD step = 109400 step time: 00:00:00.385326 Performance: 36.429 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:40:56,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109400 21880 120.52 652.21 13209 -12557 -12557 4.5109 4.2681 2.1168 73685 2024-05-08 08:41:37,144 INFO [main.py:798]
{rank 0/64} MD step = 109500 step time: 00:00:00.413562 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:41:44,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109500 21900 119.51 356.24 13099 -12742 -12742 4.5137 4.2725 2.1194 73736 2024-05-08 08:42:23,791 INFO [main.py:798]
{rank 0/64} MD step = 109600 step time: 00:00:00.401484 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:42:30,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109600 21920 119.14 461.81 13058 -12596 -12596 4.5181 4.2754 2.1218 73795 2024-05-08 08:43:10,452 INFO [main.py:798]
{rank 0/64} MD step = 109700 step time: 00:00:00.377707 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:43:18,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109700 21940 119.09 469.41 13053 -12583 -12583 4.5207 4.2774 2.1244 73851 2024-05-08 08:43:57,943 INFO [main.py:798]
{rank 0/64} MD step = 109800 step time: 00:00:00.389965 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:44:04,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109800 21960 120.65 709.36 13224 -12514 -12514 4.5233 4.2811 2.1264 73939 2024-05-08 08:44:43,071 INFO [main.py:798]
{rank 0/64} MD step = 109900 step time: 00:00:00.374355 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:44:51,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109900 21980 118.77 533.14 13017 -12484 -12484 4.5268 4.2852 2.1267 73986 2024-05-08 08:45:31,521 INFO [main.py:798]
{rank 0/64} MD step = 110000 step time: 00:00:00.398186 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:45:38,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110000 22000 120.39 824.3 13195 -12370 -12370 4.5314 4.2883 2.1298 74051 2024-05-08 08:46:18,594 INFO [main.py:798]
{rank 0/64} MD step = 110100 step time: 00:00:00.390453 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:46:26,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110100 22020 120.68 631.86 13227 -12595 -12595 4.5352 4.2932 2.1318 74121 2024-05-08 08:47:04,549 INFO [main.py:798]
{rank 0/64} MD step = 110200 step time: 00:00:00.388829 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:47:10,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110200 22040 121.77 936.53 13347 -12410 -12410 4.538 4.2967 2.1341 74176 2024-05-08 08:47:50,177 INFO [main.py:798]
{rank 0/64} MD step = 110300 step time: 00:00:00.387938 Performance: 36.429 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:47:57,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110300 22060 120.91 731.85 13252 -12520 -12520 4.5395 4.3009 2.1354 74227 2024-05-08 08:48:36,795 INFO [main.py:798]
{rank 0/64} MD step = 110400 step time: 00:00:00.382721 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:48:44,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110400 22080 120.07 721.73 13160 -12438 -12438 4.5439 4.3054 2.1375 74283 2024-05-08 08:49:25,225 INFO [main.py:798]
{rank 0/64} MD step = 110500 step time: 00:00:00.377367 Performance: 36.429 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:49:32,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110500 22100 120.66 649.67 13224 -12575 -12575 4.5471 4.3106 2.1409 74348 2024-05-08 08:50:11,335 INFO [main.py:798]
{rank 0/64} MD step = 110600 step time: 00:00:00.375002 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:50:22,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110600 22120 120.1 744.93 13163 -12418 -12418 4.552 4.3152 2.1424 74458 2024-05-08 08:51:01,593 INFO [main.py:798]
{rank 0/64} MD step = 110700 step time: 00:00:00.389508 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:51:08,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110700 22140 117.98 333.82 12930 -12596 -12596 4.5568 4.3205 2.1437 74485 2024-05-08 08:51:48,543 INFO [main.py:798]
{rank 0/64} MD step = 110800 step time: 00:00:00.423925 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:51:58,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110800 22160 118.58 365.28 12996 -12631 -12631 4.5615 4.3237 2.1467 74508 2024-05-08 08:52:37,222 INFO [main.py:798]
{rank 0/64} MD step = 110900 step time: 00:00:00.391653 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:52:46,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110900 22180 119.41 567.01 13087 -12520 -12520 4.5666 4.328 2.1478 74595 2024-05-08 08:53:25,724 INFO [main.py:798]
{rank 0/64} MD step = 111000 step time: 00:00:00.426854 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:53:33,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111000 22200 121.21 738.81 13285 -12546 -12546 4.571 4.3319 2.1483 74661 2024-05-08 08:54:12,696 INFO [main.py:798]
{rank 0/64} MD step = 111100 step time: 00:00:00.439108 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:54:20,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111100 22220 120.62 671.88 13220 -12548 -12548 4.5733 4.3361 2.1495 74728 2024-05-08 08:54:59,528 INFO [main.py:798]
{rank 0/64} MD step = 111200 step time: 00:00:00.440008 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:55:10,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111200 22240 120.5 616.04 13207 -12591 -12591 4.5786 4.338 2.1515 74762 2024-05-08 08:55:49,105 INFO [main.py:798]
{rank 0/64} MD step = 111300 step time: 00:00:00.418279 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:55:55,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111300 22260 118.99 592.93 13041 -12448 -12448 4.5821 4.3413 2.1517 74811 2024-05-08 08:56:35,454 INFO [main.py:798]
{rank 0/64} MD step = 111400 step time: 00:00:00.421699 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:56:46,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111400 22280 120.79 787.9 13239 -12451 -12451 4.5849 4.3448 2.152 74900 2024-05-08 08:57:25,703 INFO [main.py:798]
{rank 0/64} MD step = 111500 step time: 00:00:00.421886 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:57:31,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111500 22300 119.67 585.32 13116 -12531 -12531 4.5885 4.35 2.1553 74932 2024-05-08 08:58:10,987 INFO [main.py:798]
{rank 0/64} MD step = 111600 step time: 00:00:00.401948 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:58:16,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111600 22320 120.21 568.28 13175 -12607 -12607 4.5908 4.3534 2.1549 74996 2024-05-08 08:58:55,597 INFO [main.py:798]
{rank 0/64} MD step = 111700 step time: 00:00:00.421175 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:59:00,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111700 22340 120.17 625.93 13170 -12544 -12544 4.5959 4.3586 2.1561 75035 2024-05-08 08:59:41,073 INFO [main.py:798]
{rank 0/64} MD step = 111800 step time: 00:00:00.424848 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 08:59:46,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111800 22360 119.09 250.49 13053 -12802 -12802 4.5999 4.3619 2.1587 75087 2024-05-08 09:00:25,329 INFO [main.py:798]
{rank 0/64} MD step = 111900 step time: 00:00:00.409695 Performance: 36.432 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 09:00:33,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111900 22380 120.25 564.52 13180 -12615 -12615 4.6041 4.3686 2.1603 75111 2024-05-08 09:01:12,860 INFO [main.py:798]
{rank 0/64} MD step = 112000 step time: 00:00:00.418785 Performance: 36.432 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 09:01:17,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112000 22400 120.17 533.98 13171 -12637 -12637 4.6073 4.3723 2.1613 75168 2024-05-08 09:01:58,880 INFO [main.py:798]
{rank 0/64} MD step = 112100 step time: 00:00:00.399484 Performance: 36.433 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 09:02:06,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112100 22420 119.43 461.94 13090 -12628 -12628 4.6119 4.3756 2.1639 75204 2024-05-08 09:02:45,590 INFO [main.py:798]
{rank 0/64} MD step = 112200 step time: 00:00:00.372237 Performance: 36.433 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 09:02:50,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112200 22440 120.29 634.47 13183 -12549 -12549 4.6184 4.3787 2.1652 75313 2024-05-08 09:03:30,831 INFO [main.py:798]
{rank 0/64} MD step = 112300 step time: 00:00:00.394830 Performance: 36.435 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-08 09:03:37,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112300 22460 120.8 572.07 13239 -12667 -12667 4.6214 4.3827 2.1678 75376 2024-05-08 09:04:17,199 INFO [main.py:798]
{rank 0/64} MD step = 112400 step time: 00:00:00.360945 Performance: 36.435 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:04:23,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112400 22480 120.87 415.79 13248 -12832 -12832 4.6256 4.3834 2.169 75389 2024-05-08 09:05:02,579 INFO [main.py:798]
{rank 0/64} MD step = 112500 step time: 00:00:00.413126 Performance: 36.437 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:05:09,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112500 22500 119.95 529.58 13146 -12617 -12617 4.6302 4.3893 2.172 75499 2024-05-08 09:05:48,273 INFO [main.py:798]
{rank 0/64} MD step = 112600 step time: 00:00:00.403082 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:05:54,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112600 22520 118.79 242.35 13019 -12777 -12777 4.6358 4.392 2.1735 75499 2024-05-08 09:06:35,414 INFO [main.py:798]
{rank 0/64} MD step = 112700 step time: 00:00:00.429803 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:06:42,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112700 22540 119.48 486.51 13095 -12609 -12609 4.64 4.3942 2.1735 75575 2024-05-08 09:07:21,514 INFO [main.py:798]
{rank 0/64} MD step = 112800 step time: 00:00:00.382509 Performance: 36.439 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:07:29,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112800 22560 120.65 695.71 13223 -12527 -12527 4.6444 4.3969 2.1759 75647 2024-05-08 09:08:08,753 INFO [main.py:798]
{rank 0/64} MD step = 112900 step time: 00:00:00.421041 Performance: 36.439 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:08:16,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112900 22580 117.31 135.67 12857 -12722 -12722 4.6493 4.4014 2.1763 75687 2024-05-08 09:08:54,092 INFO [main.py:798]
{rank 0/64} MD step = 113000 step time: 00:00:00.390907 Performance: 36.441 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:08:58,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113000 22600 120.22 554.84 13177 -12622 -12622 4.6531 4.405 2.1759 75750 2024-05-08 09:09:39,721 INFO [main.py:798]
{rank 0/64} MD step = 113100 step time: 00:00:00.425104 Performance: 36.442 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:09:46,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113100 22620 118.63 267.79 13002 -12734 -12734 4.6573 4.4099 2.1776 75796 2024-05-08 09:10:25,453 INFO [main.py:798]
{rank 0/64} MD step = 113200 step time: 00:00:00.376776 Performance: 36.443 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:10:32,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113200 22640 121.93 580.51 13363 -12783 -12783 4.6609 4.4133 2.1783 75891 2024-05-08 09:11:11,709 INFO [main.py:798]
{rank 0/64} MD step = 113300 step time: 00:00:00.428373 Performance: 36.444 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:11:20,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113300 22660 120.07 435.68 13159 -12724 -12724 4.6636 4.4167 2.1791 75976 2024-05-08 09:11:59,703 INFO [main.py:798]
{rank 0/64} MD step = 113400 step time: 00:00:00.436581 Performance: 36.443 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:12:05,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113400 22680 121.26 655.5 13290 -12635 -12635 4.6668 4.422 2.1796 76044 2024-05-08 09:12:45,456 INFO [main.py:798]
{rank 0/64} MD step = 113500 step time: 00:00:00.404349 Performance: 36.444 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:12:52,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113500 22700 119.06 224.9 13049 -12824 -12824 4.6689 4.4261 2.1821 76049 2024-05-08 09:13:31,824 INFO [main.py:798]
{rank 0/64} MD step = 113600 step time: 00:00:00.441094 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:13:39,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113600 22720 119.99 433.03 13151 -12718 -12718 4.6721 4.4302 2.1848 76140 2024-05-08 09:14:18,300 INFO [main.py:798]
{rank 0/64} MD step = 113700 step time: 00:00:00.424185 Performance: 36.446 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:14:24,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113700 22740 118.12 146.34 12946 -12800 -12800 4.6771 4.4349 2.1852 76219 2024-05-08 09:15:04,140 INFO [main.py:798]
{rank 0/64} MD step = 113800 step time: 00:00:00.428114 Performance: 36.447 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-08 09:15:12,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113800 22760 118.9 372.61 13031 -12659 -12659 4.6813 4.44 2.1889 76278 2024-05-08 09:15:51,992 INFO [main.py:798]
{rank 0/64} MD step = 113900 step time: 00:00:00.398875 Performance: 36.447 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-08 09:16:00,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113900 22780 118.75 404.99 13015 -12610 -12610 4.6851 4.4422 2.1893 76326 2024-05-08 09:16:39,662 INFO [main.py:798]
{rank 0/64} MD step = 114000 step time: 00:00:00.399048 Performance: 36.446 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-08 09:16:45,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114000 22800 119.39 438.43 13086 -12647 -12647 4.6902 4.4457 2.1888 76414 2024-05-08 09:17:24,879 INFO [main.py:798]
{rank 0/64} MD step = 114100 step time: 00:00:00.404843 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-08 09:17:31,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114100 22820 119.18 468.32 13063 -12594 -12594 4.6946 4.4496 2.191 76433 2024-05-08 09:18:10,445 INFO [main.py:798]
{rank 0/64} MD step = 114200 step time: 00:00:00.411626 Performance: 36.449 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-08 09:18:15,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114200 22840 120.6 669.6 13218 -12549 -12549 4.6994 4.4545 2.1936 76519 2024-05-08 09:18:56,869 INFO [main.py:798]
{rank 0/64} MD step = 114300 step time: 00:00:00.416804 Performance: 36.450 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-08 09:19:04,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114300 22860 120.59 580.79 13217 -12636 -12636 4.7037 4.4582 2.1951 76556 2024-05-08 09:19:43,508 INFO [main.py:798]
{rank 0/64} MD step = 114400 step time: 00:00:00.438151 Performance: 36.450 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-08 09:19:49,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114400 22880 119.72 502.7 13121 -12618 -12618 4.7078 4.4627 2.196 76624 2024-05-08 09:20:29,038 INFO [main.py:798]
{rank 0/64} MD step = 114500 step time: 00:00:00.413107 Performance: 36.452 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-08 09:20:34,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114500 22900 119.87 575.74 13137 -12562 -12562 4.7118 4.466 2.1964 76661 2024-05-08 09:21:13,510 INFO [main.py:798]
{rank 0/64} MD step = 114600 step time: 00:00:00.433384 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 09:21:17,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114600 22920 119.53 512.13 13101 -12589 -12589 4.7152 4.4693 2.1982 76746 2024-05-08 09:21:57,985 INFO [main.py:798]
{rank 0/64} MD step = 114700 step time: 00:00:00.373496 Performance: 36.455 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 09:22:04,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114700 22940 118.95 491.11 13037 -12546 -12546 4.7196 4.4749 2.2013 76791 2024-05-08 09:22:44,302 INFO [main.py:798]
{rank 0/64} MD step = 114800 step time: 00:00:00.378116 Performance: 36.456 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 09:22:50,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114800 22960 120.25 642.27 13179 -12537 -12537 4.7244 4.4779 2.2022 76866 2024-05-08 09:23:30,154 INFO [main.py:798]
{rank 0/64} MD step = 114900 step time: 00:00:00.368987 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-08 09:24:39,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114900 22980 120.67 540.81 13226 -12685 -12685 4.7273 4.48 2.2027 76895 2024-05-08 09:25:17,364 INFO [main.py:798]
{rank 0/64} MD step = 115000 step time: 00:00:00.361936 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-08 09:26:20,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115000 23000 118.74 425.32 13015 -12589 -12589 4.7315 4.4865 2.2041 76948 2024-05-08 09:26:59,148 INFO [main.py:798]
{rank 0/64} MD step = 115100 step time: 00:00:00.355857 Performance: 36.381 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-08 09:27:57,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115100 23020 121.68 753.54 13337 -12583 -12583 4.738 4.4908 2.2055 77002 2024-05-08 09:28:33,295 INFO [main.py:798]
{rank 0/64} MD step = 115200 step time: 00:00:00.378069 Performance: 36.350 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-08 09:29:31,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115200 23040 118.86 491.37 13027 -12536 -12536 4.7414 4.4928 2.2071 77053 2024-05-08 09:30:16,062 INFO [main.py:798]
{rank 0/64} MD step = 115300 step time: 00:00:00.395403 Performance: 36.313 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-08 09:30:50,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115300 23060 118.62 362.08 13001 -12639 -12639 4.7445 4.4955 2.2098 77106 2024-05-08 09:31:33,387 INFO [main.py:798]
{rank 0/64} MD step = 115400 step time: 00:00:00.388691 Performance: 36.294 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-08 09:32:03,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115400 23080 120.88 601.35 13249 -12647 -12647 4.747 4.4989 2.2117 77151 2024-05-08 09:32:55,078 INFO [main.py:798]
{rank 0/64} MD step = 115500 step time: 00:00:00.368047 Performance: 36.271 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-08 09:33:15,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115500 23100 119.95 498.4 13147 -12648 -12648 4.7506 4.5014 2.2129 77212 2024-05-08 09:34:00,029 INFO [main.py:798]
{rank 0/64} MD step = 115600 step time: 00:00:00.336529 Performance: 36.260 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-08 09:34:29,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115600 23120 120.56 600.51 13214 -12613 -12613 4.7533 4.508 2.2152 77274 2024-05-08 09:35:32,327 INFO [main.py:798]
{rank 0/64} MD step = 115700 step time: 00:00:00.359819 Performance: 36.231 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-08 09:35:57,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115700 23140 119.16 423.94 13061 -12637 -12637 4.7589 4.5121 2.2163 77333 2024-05-08 09:36:35,650 INFO [main.py:798]
{rank 0/64} MD step = 115800 step time: 00:00:00.399823 Performance: 36.220 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-08 09:37:13,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115800 23160 120.22 799.44 13177 -12377 -12377 4.7651 4.5156 2.2183 77395 2024-05-08 09:37:52,677 INFO [main.py:798]
{rank 0/64} MD step = 115900 step time: 00:00:00.393192 Performance: 36.201 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-08 09:38:23,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115900 23180 120.36 576.44 13191 -12615 -12615 4.7704 4.5188 2.2216 77465 2024-05-08 09:39:01,602 INFO [main.py:798]
{rank 0/64} MD step = 116000 step time: 00:00:00.386414 Performance: 36.187 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-08 09:39:14,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116000 23200 119.63 497.59 13112 -12614 -12614 4.7739 4.5222 2.2246 77515 2024-05-08 09:39:52,093 INFO [main.py:798]
{rank 0/64} MD step = 116100 step time: 00:00:00.361571 Performance: 36.186 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-08 09:40:35,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116100 23220 120.29 706.19 13184 -12478 -12478 4.7776 4.5263 2.226 77609 2024-05-08 09:41:15,951 INFO [main.py:798]
{rank 0/64} MD step = 116200 step time: 00:00:00.373511 Performance: 36.162 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-08 09:42:27,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116200 23240 121.45 1086.9 13311 -12224 -12224 4.7829 4.529 2.2275 77697 2024-05-08 09:43:06,038 INFO [main.py:798]
{rank 0/64} MD step = 116300 step time: 00:00:00.378765 Performance: 36.122 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-08 09:43:40,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116300 23260 120.28 609.76 13183 -12573 -12573 4.7866 4.5328 2.2287 77773 2024-05-08 09:44:23,343 INFO [main.py:798]
{rank 0/64} MD step = 116400 step time: 00:00:00.393888 Performance: 36.102 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-08 09:45:22,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116400 23280 119.35 702.59 13081 -12378 -12378 4.79 4.5369 2.2312 77853 2024-05-08 09:46:00,297 INFO [main.py:798]
{rank 0/64} MD step = 116500 step time: 00:00:00.361107 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-08 09:47:11,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116500 23300 120.77 793.04 13237 -12444 -12444 4.7915 4.5418 2.2331 77919 2024-05-08 09:47:50,125 INFO [main.py:798]
{rank 0/64} MD step = 116600 step time: 00:00:00.360955 Performance: 36.031 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-08 09:48:20,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116600 23320 118.56 558.08 12995 -12437 -12437 4.7954 4.5461 2.2334 77966 2024-05-08 09:48:58,319 INFO [main.py:798]
{rank 0/64} MD step = 116700 step time: 00:00:00.409681 Performance: 36.018 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-08 09:50:35,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116700 23340 118.13 512.19 12947 -12435 -12435 4.7984 4.55 2.2378 78037 2024-05-08 09:51:19,415 INFO [main.py:798]
{rank 0/64} MD step = 116800 step time: 00:00:00.385447 Performance: 35.958 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 09:53:34,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116800 23360 120.9 852.52 13251 -12398 -12398 4.8019 4.5542 2.2393 78084 2024-05-08 09:54:13,841 INFO [main.py:798]
{rank 0/64} MD step = 116900 step time: 00:00:00.375284 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 09:57:11,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116900 23380 119.42 677.71 13089 -12411 -12411 4.8052 4.5583 2.2405 78137 2024-05-08 09:57:49,175 INFO [main.py:798]
{rank 0/64} MD step = 117000 step time: 00:00:00.414612 Performance: 35.771 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 10:00:44,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117000 23400 119.4 535.67 13086 -12551 -12551 4.8078 4.5612 2.2439 78238 2024-05-08 10:01:23,181 INFO [main.py:798]
{rank 0/64} MD step = 117100 step time: 00:00:00.360936 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 10:05:26,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117100 23420 120.54 757.02 13212 -12455 -12455 4.8126 4.5641 2.2443 78289 2024-05-08 10:06:09,153 INFO [main.py:798]
{rank 0/64} MD step = 117200 step time: 00:00:00.420796 Performance: 35.518 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 10:08:21,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117200 23440 119.76 424.01 13126 -12702 -12702 4.8154 4.568 2.2459 78322 2024-05-08 10:08:59,464 INFO [main.py:798]
{rank 0/64} MD step = 117300 step time: 00:00:00.399570 Performance: 35.443 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 10:10:56,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117300 23460 119.02 470.63 13045 -12574 -12574 4.8193 4.572 2.2481 78421 2024-05-08 10:11:32,789 INFO [main.py:798]
{rank 0/64} MD step = 117400 step time: 00:00:00.373520 Performance: 35.378 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-08 10:12:46,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117400 23480 119.27 515.01 13072 -12557 -12557 4.8247 4.5758 2.2505 78473 2024-05-08 10:13:22,865 INFO [main.py:798]
{rank 0/64} MD step = 117500 step time: 00:00:00.429746 Performance: 35.340 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 10:14:05,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117500 23500 120.07 676.18 13160 -12483 -12483 4.8273 4.5808 2.2524 78545 2024-05-08 10:14:45,128 INFO [main.py:798]
{rank 0/64} MD step = 117600 step time: 00:00:00.333041 Performance: 35.320 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 10:15:34,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117600 23520 119.73 521.52 13122 -12601 -12601 4.8306 4.5852 2.2544 78572 2024-05-08 10:16:12,839 INFO [main.py:798]
{rank 0/64} MD step = 117700 step time: 00:00:00.346551 Performance: 35.296 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 10:17:31,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117700 23540 118.65 375.37 13004 -12629 -12629 4.8339 4.5898 2.2557 78646 2024-05-08 10:18:09,578 INFO [main.py:798]
{rank 0/64} MD step = 117800 step time: 00:00:00.372109 Performance: 35.254 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 10:19:38,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117800 23560 119.36 495.86 13083 -12587 -12587 4.8383 4.5909 2.2574 78690 2024-05-08 10:20:16,919 INFO [main.py:798]
{rank 0/64} MD step = 117900 step time: 00:00:00.380405 Performance: 35.207 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 10:21:32,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117900 23580 119.88 501.79 13139 -12638 -12638 4.8417 4.5934 2.2593 78747 2024-05-08 10:22:24,566 INFO [main.py:798]
{rank 0/64} MD step = 118000 step time: 00:00:00.365944 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 10:23:24,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118000 23600 120.02 812.52 13155 -12342 -12342 4.8462 4.5963 2.2619 78816 2024-05-08 10:24:01,750 INFO [main.py:798]
{rank 0/64} MD step = 118100 step time: 00:00:00.358858 Performance: 35.130 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 10:24:38,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118100 23620 118.98 681.56 13040 -12359 -12359 4.8511 4.6011 2.2633 78887 2024-05-08 10:25:34,936 INFO [main.py:798]
{rank 0/64} MD step = 118200 step time: 00:00:00.401252 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 10:27:18,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118200 23640 118.64 701.46 13003 -12302 -12302 4.8548 4.6051 2.2648 78919 2024-05-08 10:27:55,552 INFO [main.py:798]
{rank 0/64} MD step = 118300 step time: 00:00:00.370300 Performance: 35.048 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 10:29:30,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118300 23660 121.74 950.02 13342 -12392 -12392 4.8586 4.6076 2.2682 78935 2024-05-08 10:30:06,111 INFO [main.py:798]
{rank 0/64} MD step = 118400 step time: 00:00:00.376221 Performance: 35.000 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 10:32:26,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118400 23680 118.54 452.27 12992 -12540 -12540 4.864 4.6112 2.2702 79018 2024-05-08 10:33:07,693 INFO [main.py:798]
{rank 0/64} MD step = 118500 step time: 00:00:00.406860 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 10:35:15,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118500 23700 117.31 485.03 12857 -12372 -12372 4.8686 4.614 2.2708 79090 2024-05-08 10:35:52,258 INFO [main.py:798]
{rank 0/64} MD step = 118600 step time: 00:00:00.431540 Performance: 34.852 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 10:37:28,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118600 23720 118.74 840.54 13014 -12174 -12174 4.8711 4.6167 2.2719 79159 2024-05-08 10:38:06,530 INFO [main.py:798]
{rank 0/64} MD step = 118700 step time: 00:00:00.388654 Performance: 34.802 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 10:38:47,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118700 23740 120.61 1019.9 13220 -12200 -12200 4.8755 4.6217 2.2747 79212 2024-05-08 10:39:47,857 INFO [main.py:798]
{rank 0/64} MD step = 118800 step time: 00:00:00.366228 Performance: 34.772 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 10:39:58,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118800 23760 119.15 777.73 13059 -12281 -12281 4.8801 4.6241 2.2778 79268 2024-05-08 10:40:34,521 INFO [main.py:798]
{rank 0/64} MD step = 118900 step time: 00:00:00.387888 Performance: 34.774 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-08 10:40:42,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118900 23780 119.2 650.5 13064 -12414 -12414 4.8835 4.6293 2.2788 79317 2024-05-08 10:41:19,482 INFO [main.py:798]
{rank 0/64} MD step = 119000 step time: 00:00:00.379368 Performance: 34.776 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 10:41:27,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119000 23800 118.16 740.76 12951 -12210 -12210 4.8861 4.6319 2.2812 79383 2024-05-08 10:42:06,252 INFO [main.py:798]
{rank 0/64} MD step = 119100 step time: 00:00:00.400128 Performance: 34.778 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 10:42:11,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119100 23820 120.77 957.07 13237 -12280 -12280 4.8914 4.6367 2.281 79426 2024-05-08 10:42:48,810 INFO [main.py:798]
{rank 0/64} MD step = 119200 step time: 00:00:00.398355 Performance: 34.782 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 10:42:54,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119200 23840 121.42 1190.2 13308 -12118 -12118 4.8966 4.6412 2.2843 79474 2024-05-08 10:43:30,974 INFO [main.py:798]
{rank 0/64} MD step = 119300 step time: 00:00:00.378197 Performance: 34.787 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 10:43:37,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119300 23860 119.53 807.04 13101 -12294 -12294 4.9021 4.6439 2.2862 79512 2024-05-08 10:44:15,122 INFO [main.py:798]
{rank 0/64} MD step = 119400 step time: 00:00:00.372252 Performance: 34.790 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-08 10:44:18,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119400 23880 118.12 641.47 12946 -12305 -12305 4.9049 4.6497 2.2877 79575 2024-05-08 10:44:57,577 INFO [main.py:798]
{rank 0/64} MD step = 119500 step time: 00:00:00.358370 Performance: 34.794 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 10:45:03,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119500 23900 122.08 1235.1 13380 -12145 -12145 4.9118 4.6529 2.2899 79619 2024-05-08 10:45:42,757 INFO [main.py:798]
{rank 0/64} MD step = 119600 step time: 00:00:00.366920 Performance: 34.797 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 10:45:49,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119600 23920 118.57 794.65 12995 -12201 -12201 4.9182 4.6579 2.2923 79677 2024-05-08 10:46:27,603 INFO [main.py:798]
{rank 0/64} MD step = 119700 step time: 00:00:00.376681 Performance: 34.800 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 10:46:33,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119700 23940 119.29 658.63 13074 -12416 -12416 4.9224 4.6603 2.293 79730 2024-05-08 10:47:11,380 INFO [main.py:798]
{rank 0/64} MD step = 119800 step time: 00:00:00.380296 Performance: 34.803 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 10:47:17,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119800 23960 118.42 829.33 12979 -12150 -12150 4.9272 4.6626 2.2965 79795 2024-05-08 10:47:56,123 INFO [main.py:798]
{rank 0/64} MD step = 119900 step time: 00:00:00.374550 Performance: 34.806 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-08 10:48:03,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119900 23980 117.64 795.18 12894 -12099 -12099 4.9309 4.6645 2.2991 79864 2024-05-08 10:48:41,368 INFO [main.py:798]
{rank 0/64} MD step = 120000 step time: 00:00:00.378713 Performance: 34.809 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-08 10:48:47,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120000 24000 120.04 858.19 13156 -12298 -12298 4.9367 4.6676 2.2999 79910 2024-05-08 10:49:25,224 INFO [main.py:798]
{rank 0/64} MD step = 120100 step time: 00:00:00.388822 Performance: 34.812 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 10:49:31,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120100 24020 119.83 848.25 13134 -12285 -12285 4.9424 4.6717 2.2999 79967 2024-05-08 10:50:10,479 INFO [main.py:798]
{rank 0/64} MD step = 120200 step time: 00:00:00.384637 Performance: 34.815 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 10:50:18,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120200 24040 121.45 969.51 13311 -12341 -12341 4.9465 4.6765 2.3021 80003 2024-05-08 10:50:56,827 INFO [main.py:798]
{rank 0/64} MD step = 120300 step time: 00:00:00.373785 Performance: 34.816 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 10:51:06,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120300 24060 120.12 782.8 13165 -12382 -12382 4.9522 4.6815 2.3066 80088 2024-05-08 10:51:44,808 INFO [main.py:798]
{rank 0/64} MD step = 120400 step time: 00:00:00.349236 Performance: 34.817 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 10:51:50,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120400 24080 119.72 776.17 13121 -12345 -12345 4.9564 4.6841 2.3074 80098 2024-05-08 10:52:28,529 INFO [main.py:798]
{rank 0/64} MD step = 120500 step time: 00:00:00.364218 Performance: 34.821 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 10:52:33,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120500 24100 121.01 899.82 13263 -12363 -12363 4.9621 4.6875 2.3093 80188 2024-05-08 10:53:11,591 INFO [main.py:798]
{rank 0/64} MD step = 120600 step time: 00:00:00.384373 Performance: 34.825 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-08 10:53:18,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120600 24120 119.47 827.82 13095 -12267 -12267 4.9664 4.6906 2.3093 80254 2024-05-08 10:53:55,228 INFO [main.py:798]
{rank 0/64} MD step = 120700 step time: 00:00:00.378442 Performance: 34.828 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 10:54:02,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120700 24140 119.05 668.11 13048 -12379 -12379 4.9696 4.6942 2.3117 80297 2024-05-08 10:54:40,530 INFO [main.py:798]
{rank 0/64} MD step = 120800 step time: 00:00:00.436363 Performance: 34.831 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 10:54:46,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120800 24160 120.72 944.34 13231 -12287 -12287 4.9738 4.6965 2.3137 80342 2024-05-08 10:55:24,833 INFO [main.py:798]
{rank 0/64} MD step = 120900 step time: 00:00:00.343469 Performance: 34.834 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 10:55:31,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120900 24180 119.54 846.84 13101 -12255 -12255 4.9758 4.6993 2.3157 80398 2024-05-08 10:56:09,083 INFO [main.py:798]
{rank 0/64} MD step = 121000 step time: 00:00:00.347083 Performance: 34.837 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 10:56:15,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121000 24200 118.82 765.19 13023 -12258 -12258 4.9792 4.7038 2.3178 80446 2024-05-08 10:56:52,825 INFO [main.py:798]
{rank 0/64} MD step = 121100 step time: 00:00:00.359415 Performance: 34.840 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 10:56:58,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121100 24220 121.44 1087.7 13310 -12222 -12222 4.9829 4.7074 2.3199 80517 2024-05-08 10:57:38,313 INFO [main.py:798]
{rank 0/64} MD step = 121200 step time: 00:00:00.399252 Performance: 34.843 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-08 10:57:43,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121200 24240 120.18 997.82 13172 -12174 -12174 4.9879 4.7131 2.3212 80614 2024-05-08 10:58:22,586 INFO [main.py:798]
{rank 0/64} MD step = 121300 step time: 00:00:00.405030 Performance: 34.846 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 10:58:28,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121300 24260 118.8 945.99 13021 -12075 -12075 4.9923 4.7182 2.3241 80639 2024-05-08 10:59:04,887 INFO [main.py:798]
{rank 0/64} MD step = 121400 step time: 00:00:00.376482 Performance: 34.850 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 10:59:09,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121400 24280 122.1 1157.3 13382 -12225 -12225 4.9946 4.7219 2.3261 80707 2024-05-08 10:59:48,830 INFO [main.py:798]
{rank 0/64} MD step = 121500 step time: 00:00:00.377843 Performance: 34.853 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 10:59:55,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121500 24300 120.93 937.47 13255 -12317 -12317 4.9978 4.7268 2.3271 80759 2024-05-08 11:00:33,457 INFO [main.py:798]
{rank 0/64} MD step = 121600 step time: 00:00:00.374638 Performance: 34.856 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 11:00:40,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121600 24320 121.2 1041.1 13283 -12242 -12242 5.0009 4.7303 2.3298 80873 2024-05-08 11:01:19,383 INFO [main.py:798]
{rank 0/64} MD step = 121700 step time: 00:00:00.385887 Performance: 34.858 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-08 11:01:23,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121700 24340 120.39 899.45 13195 -12295 -12295 5.005 4.7339 2.3317 80919 2024-05-08 11:02:03,127 INFO [main.py:798]
{rank 0/64} MD step = 121800 step time: 00:00:00.375310 Performance: 34.862 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-08 11:02:09,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121800 24360 119.28 906.04 13073 -12167 -12167 5.0083 4.7377 2.3342 80951 2024-05-08 11:02:47,797 INFO [main.py:798]
{rank 0/64} MD step = 121900 step time: 00:00:00.394224 Performance: 34.864 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 11:02:54,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121900 24380 122.17 1118.9 13390 -12271 -12271 5.0119 4.7403 2.3357 81010 2024-05-08 11:03:34,515 INFO [main.py:798]
{rank 0/64} MD step = 122000 step time: 00:00:00.384974 Performance: 34.866 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 11:03:40,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122000 24400 119.44 917.54 13091 -12174 -12174 5.0163 4.7446 2.335 81048 2024-05-08 11:04:17,598 INFO [main.py:798]
{rank 0/64} MD step = 122100 step time: 00:00:00.392298 Performance: 34.870 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 11:04:23,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122100 24420 121.05 1088.7 13268 -12179 -12179 5.02 4.7472 2.3374 81114 2024-05-08 11:05:01,402 INFO [main.py:798]
{rank 0/64} MD step = 122200 step time: 00:00:00.381314 Performance: 34.873 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 11:05:12,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122200 24440 117.51 502.81 12879 -12376 -12376 5.024 4.7486 2.3394 81163 2024-05-08 11:05:49,836 INFO [main.py:798]
{rank 0/64} MD step = 122300 step time: 00:00:00.383597 Performance: 34.874 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 11:06:02,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122300 24460 118.91 639 13033 -12394 -12394 5.0293 4.7518 2.3428 81239 2024-05-08 11:06:39,577 INFO [main.py:798]
{rank 0/64} MD step = 122400 step time: 00:00:00.374442 Performance: 34.874 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 11:06:45,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122400 24480 119.7 908.28 13119 -12211 -12211 5.0314 4.7557 2.344 81287 2024-05-08 11:07:24,086 INFO [main.py:798]
{rank 0/64} MD step = 122500 step time: 00:00:00.363920 Performance: 34.876 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 11:07:29,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122500 24500 118.88 655.55 13029 -12374 -12374 5.035 4.7608 2.3446 81349 2024-05-08 11:08:09,947 INFO [main.py:798]
{rank 0/64} MD step = 122600 step time: 00:00:00.337713 Performance: 34.879 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-08 11:08:16,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122600 24520 120.22 690.23 13176 -12486 -12486 5.0398 4.7643 2.3479 81399 2024-05-08 11:08:54,672 INFO [main.py:798]
{rank 0/64} MD step = 122700 step time: 00:00:00.369006 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 11:09:00,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122700 24540 119.69 749.92 13118 -12368 -12368 5.0434 4.7678 2.3497 81472 2024-05-08 11:09:39,285 INFO [main.py:798]
{rank 0/64} MD step = 122800 step time: 00:00:00.359614 Performance: 34.884 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 11:09:46,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122800 24560 118.96 638.23 13038 -12400 -12400 5.0472 4.7717 2.3505 81532 2024-05-08 11:10:23,560 INFO [main.py:798]
{rank 0/64} MD step = 122900 step time: 00:00:00.369328 Performance: 34.887 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 11:10:28,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122900 24580 121.65 912.67 13333 -12421 -12421 5.0513 4.7752 2.3533 81597 2024-05-08 11:11:08,685 INFO [main.py:798]
{rank 0/64} MD step = 123000 step time: 00:00:00.357427 Performance: 34.890 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 11:11:23,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123000 24600 121.13 813.08 13276 -12463 -12463 5.0536 4.7782 2.3545 81624 2024-05-08 11:12:01,739 INFO [main.py:798]
{rank 0/64} MD step = 123100 step time: 00:00:00.363574 Performance: 34.888 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 11:12:08,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123100 24620 121.2 1024.4 13284 -12259 -12259 5.0567 4.7823 2.3568 81697 2024-05-08 11:12:47,733 INFO [main.py:798]
{rank 0/64} MD step = 123200 step time: 00:00:00.371573 Performance: 34.890 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 11:12:53,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123200 24640 121.2 921.11 13284 -12363 -12363 5.061 4.7857 2.3555 81742 2024-05-08 11:13:30,604 INFO [main.py:798]
{rank 0/64} MD step = 123300 step time: 00:00:00.376266 Performance: 34.894 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 11:13:36,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123300 24660 117.51 585.73 12879 -12293 -12293 5.0654 4.7871 2.3569 81838 2024-05-08 11:14:16,229 INFO [main.py:798]
{rank 0/64} MD step = 123400 step time: 00:00:00.383227 Performance: 34.896 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 11:14:21,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123400 24680 119.4 677.18 13086 -12409 -12409 5.0696 4.7901 2.3578 81909 2024-05-08 11:15:01,373 INFO [main.py:798]
{rank 0/64} MD step = 123500 step time: 00:00:00.381532 Performance: 34.898 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-08 11:15:09,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123500 24700 118.91 722.03 13032 -12310 -12310 5.075 4.7926 2.3594 81952 2024-05-08 11:15:47,405 INFO [main.py:798]
{rank 0/64} MD step = 123600 step time: 00:00:00.377334 Performance: 34.900 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-08 11:15:52,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123600 24720 117.99 650.64 12932 -12282 -12282 5.0799 4.7946 2.3629 82018 2024-05-08 11:16:30,751 INFO [main.py:798]
{rank 0/64} MD step = 123700 step time: 00:00:00.380744 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-08 11:16:37,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123700 24740 120.76 1003.4 13236 -12233 -12233 5.084 4.7968 2.3658 82065 2024-05-08 11:17:15,431 INFO [main.py:798]
{rank 0/64} MD step = 123800 step time: 00:00:00.389223 Performance: 34.906 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-08 11:17:23,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123800 24760 119.51 821.54 13099 -12277 -12277 5.0887 4.7976 2.3681 82123 2024-05-08 11:18:01,544 INFO [main.py:798]
{rank 0/64} MD step = 123900 step time: 00:00:00.413601 Performance: 34.908 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-08 11:18:08,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123900 24780 120.63 1024.3 13221 -12197 -12197 5.0942 4.8024 2.3695 82196 2024-05-08 11:18:47,197 INFO [main.py:798]
{rank 0/64} MD step = 124000 step time: 00:00:00.400622 Performance: 34.911 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-08 11:18:52,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124000 24800 121.23 1162 13287 -12125 -12125 5.0977 4.8061 2.3729 82258 2024-05-08 11:19:32,089 INFO [main.py:798]
{rank 0/64} MD step = 124100 step time: 00:00:00.388290 Performance: 34.913 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-08 11:19:37,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124100 24820 118.15 771.08 12950 -12179 -12179 5.1029 4.8093 2.3739 82291 2024-05-08 11:20:17,225 INFO [main.py:798]
{rank 0/64} MD step = 124200 step time: 00:00:00.378273 Performance: 34.916 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 11:20:27,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124200 24840 121.07 934.49 13269 -12335 -12335 5.106 4.8102 2.3755 82312 2024-05-08 11:21:05,004 INFO [main.py:798]
{rank 0/64} MD step = 124300 step time: 00:00:00.344832 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 11:21:20,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124300 24860 119.62 689.64 13110 -12421 -12421 5.1101 4.8125 2.377 82399 2024-05-08 11:21:56,779 INFO [main.py:798]
{rank 0/64} MD step = 124400 step time: 00:00:00.379838 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 11:22:02,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124400 24880 119.86 859.07 13137 -12278 -12278 5.1157 4.8156 2.3775 82419 2024-05-08 11:22:42,430 INFO [main.py:798]
{rank 0/64} MD step = 124500 step time: 00:00:00.382359 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 11:22:49,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124500 24900 121.02 937.51 13264 -12327 -12327 5.1195 4.8199 2.3787 82511 2024-05-08 11:23:27,787 INFO [main.py:798]
{rank 0/64} MD step = 124600 step time: 00:00:00.381283 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 11:23:34,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124600 24920 118.19 537.69 12954 -12416 -12416 5.1226 4.8232 2.3795 82556 2024-05-08 11:24:13,680 INFO [main.py:798]
{rank 0/64} MD step = 124700 step time: 00:00:00.417786 Performance: 34.922 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 11:24:18,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124700 24940 118.9 876.63 13032 -12155 -12155 5.1262 4.8263 2.3791 82606 2024-05-08 11:24:57,486 INFO [main.py:798]
{rank 0/64} MD step = 124800 step time: 00:00:00.381284 Performance: 34.925 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 11:25:03,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124800 24960 119.56 816.76 13104 -12287 -12287 5.1307 4.8299 2.3804 82659 2024-05-08 11:25:42,072 INFO [main.py:798]
{rank 0/64} MD step = 124900 step time: 00:00:00.435674 Performance: 34.928 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 11:25:55,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124900 24980 119.93 771.56 13144 -12373 -12373 5.1339 4.8315 2.3811 82685 2024-05-08 11:26:33,404 INFO [main.py:798]
{rank 0/64} MD step = 125000 step time: 00:00:00.389948 Performance: 34.927 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 11:26:40,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125000 25000 119.99 751.14 13151 -12400 -12400 5.1387 4.8351 2.3837 82760 2024-05-08 11:27:19,006 INFO [main.py:798]
{rank 0/64} MD step = 125100 step time: 00:00:00.408674 Performance: 34.929 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 11:27:27,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125100 25020 120 917.8 13152 -12234 -12234 5.142 4.8381 2.385 82808 2024-05-08 11:28:03,878 INFO [main.py:798]
{rank 0/64} MD step = 125200 step time: 00:00:00.357072 Performance: 34.932 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 11:28:15,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125200 25040 120.2 1015 13174 -12159 -12159 5.1467 4.8411 2.386 82915 2024-05-08 11:28:56,303 INFO [main.py:798]
{rank 0/64} MD step = 125300 step time: 00:00:00.376245 Performance: 34.930 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-08 11:29:00,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125300 25060 119.89 835.94 13140 -12304 -12304 5.1518 4.8423 2.3892 82960 2024-05-08 11:29:40,623 INFO [main.py:798]
{rank 0/64} MD step = 125400 step time: 00:00:00.370911 Performance: 34.933 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 11:29:45,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125400 25080 119.61 848.4 13109 -12261 -12261 5.1561 4.8471 2.3901 83023 2024-05-08 11:30:22,699 INFO [main.py:798]
{rank 0/64} MD step = 125500 step time: 00:00:00.352143 Performance: 34.937 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 11:30:31,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125500 25100 121.53 983.56 13320 -12337 -12337 5.1608 4.8497 2.3903 83032 2024-05-08 11:31:09,837 INFO [main.py:798]
{rank 0/64} MD step = 125600 step time: 00:00:00.387813 Performance: 34.938 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 11:31:15,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125600 25120 121.31 966.97 13296 -12329 -12329 5.1648 4.8527 2.3916 83109 2024-05-08 11:31:52,892 INFO [main.py:798]
{rank 0/64} MD step = 125700 step time: 00:00:00.381017 Performance: 34.942 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 11:32:00,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125700 25140 120.27 914.92 13182 -12267 -12267 5.169 4.8562 2.3948 83165 2024-05-08 11:32:39,667 INFO [main.py:798]
{rank 0/64} MD step = 125800 step time: 00:00:00.383809 Performance: 34.943 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 11:32:45,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125800 25160 118.37 645.02 12974 -12329 -12329 5.1734 4.8602 2.3985 83227 2024-05-08 11:33:25,493 INFO [main.py:798]
{rank 0/64} MD step = 125900 step time: 00:00:00.421936 Performance: 34.945 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 11:33:31,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125900 25180 121.89 974.32 13360 -12385 -12385 5.1783 4.8655 2.4016 83303 2024-05-08 11:34:10,996 INFO [main.py:798]
{rank 0/64} MD step = 126000 step time: 00:00:00.442149 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 11:34:18,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126000 25200 120.48 1023 13205 -12182 -12182 5.1839 4.8673 2.4028 83335 2024-05-08 11:34:55,835 INFO [main.py:798]
{rank 0/64} MD step = 126100 step time: 00:00:00.369256 Performance: 34.950 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 11:35:03,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126100 25220 120.17 868.46 13171 -12302 -12302 5.1862 4.8716 2.4047 83409 2024-05-08 11:35:41,231 INFO [main.py:798]
{rank 0/64} MD step = 126200 step time: 00:00:00.376382 Performance: 34.953 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 11:35:47,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126200 25240 119.09 752.56 13053 -12300 -12300 5.1907 4.8754 2.4053 83441 2024-05-08 11:36:24,652 INFO [main.py:798]
{rank 0/64} MD step = 126300 step time: 00:00:00.432634 Performance: 34.956 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 11:36:32,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126300 25260 117.69 421.73 12899 -12478 -12478 5.1935 4.88 2.4067 83479 2024-05-08 11:37:10,474 INFO [main.py:798]
{rank 0/64} MD step = 126400 step time: 00:00:00.396383 Performance: 34.958 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 11:37:29,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126400 25280 120.97 931.57 13258 -12327 -12327 5.1969 4.8842 2.4074 83549 2024-05-08 11:38:07,054 INFO [main.py:798]
{rank 0/64} MD step = 126500 step time: 00:00:00.375739 Performance: 34.954 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 11:38:14,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126500 25300 121.23 852.83 13287 -12434 -12434 5.203 4.8882 2.4094 83617 2024-05-08 11:38:57,439 INFO [main.py:798]
{rank 0/64} MD step = 126600 step time: 00:00:00.416379 Performance: 34.953 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 11:39:07,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126600 25320 119.23 572.37 13068 -12496 -12496 5.2079 4.8943 2.4105 83632 2024-05-08 11:39:42,745 INFO [main.py:798]
{rank 0/64} MD step = 126700 step time: 00:00:00.399031 Performance: 34.956 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 11:39:48,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126700 25340 120.63 710.58 13222 -12511 -12511 5.2107 4.8982 2.4126 83696 2024-05-08 11:40:26,777 INFO [main.py:798]
{rank 0/64} MD step = 126800 step time: 00:00:00.381335 Performance: 34.959 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-08 11:40:33,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126800 25360 120.51 801.16 13208 -12407 -12407 5.2155 4.9026 2.4157 83749 2024-05-08 11:41:11,118 INFO [main.py:798]
{rank 0/64} MD step = 126900 step time: 00:00:00.370805 Performance: 34.962 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 11:41:18,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126900 25380 121.84 852.73 13354 -12501 -12501 5.22 4.906 2.4159 83813 2024-05-08 11:41:56,515 INFO [main.py:798]
{rank 0/64} MD step = 127000 step time: 00:00:00.393776 Performance: 34.964 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-08 11:42:02,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127000 25400 121.2 981.35 13284 -12302 -12302 5.2238 4.9094 2.4171 83871 2024-05-08 11:42:38,794 INFO [main.py:798]
{rank 0/64} MD step = 127100 step time: 00:00:00.396651 Performance: 34.968 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 11:42:47,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127100 25420 119.46 841.86 13093 -12251 -12251 5.2274 4.9115 2.4197 83949 2024-05-08 11:43:25,257 INFO [main.py:798]
{rank 0/64} MD step = 127200 step time: 00:00:00.381389 Performance: 34.969 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 11:43:30,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127200 25440 119.55 834.19 13103 -12268 -12268 5.2334 4.9146 2.4215 83972 2024-05-08 11:44:08,216 INFO [main.py:798]
{rank 0/64} MD step = 127300 step time: 00:00:00.417846 Performance: 34.973 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 11:44:13,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127300 25460 121.36 1143.6 13302 -12158 -12158 5.2384 4.9194 2.4232 84031 2024-05-08 11:44:54,365 INFO [main.py:798]
{rank 0/64} MD step = 127400 step time: 00:00:00.376693 Performance: 34.975 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 11:45:08,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127400 25480 119.77 1008.4 13127 -12118 -12118 5.2419 4.9212 2.4251 84053 2024-05-08 11:45:45,396 INFO [main.py:798]
{rank 0/64} MD step = 127500 step time: 00:00:00.361732 Performance: 34.974 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 11:45:52,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127500 25500 120.31 1135.8 13186 -12051 -12051 5.2463 4.9257 2.426 84144 2024-05-08 11:46:30,694 INFO [main.py:798]
{rank 0/64} MD step = 127600 step time: 00:00:00.399789 Performance: 34.976 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 11:46:42,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127600 25520 120.7 1083.7 13228 -12145 -12145 5.2465 4.93 2.4271 84196 2024-05-08 11:47:21,050 INFO [main.py:798]
{rank 0/64} MD step = 127700 step time: 00:00:00.398108 Performance: 34.976 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 11:47:25,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127700 25540 119.18 844.27 13063 -12218 -12218 5.2499 4.9332 2.4293 84255 2024-05-08 11:48:04,661 INFO [main.py:798]
{rank 0/64} MD step = 127800 step time: 00:00:00.368979 Performance: 34.979 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 11:48:11,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127800 25560 119.21 780.94 13066 -12285 -12285 5.254 4.9374 2.4319 84260 2024-05-08 11:48:48,761 INFO [main.py:798]
{rank 0/64} MD step = 127900 step time: 00:00:00.441427 Performance: 34.982 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 11:48:55,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127900 25580 119.12 823.51 13055 -12232 -12232 5.2598 4.9405 2.4331 84332 2024-05-08 11:49:35,269 INFO [main.py:798]
{rank 0/64} MD step = 128000 step time: 00:00:00.366724 Performance: 34.983 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 11:49:40,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128000 25600 120.84 1067 13244 -12177 -12177 5.2642 4.9444 2.4333 84409 2024-05-08 11:50:19,167 INFO [main.py:798]
{rank 0/64} MD step = 128100 step time: 00:00:00.397068 Performance: 34.986 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 11:50:25,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128100 25620 119.69 784.37 13118 -12334 -12334 5.2675 4.9482 2.4368 84448 2024-05-08 11:51:03,283 INFO [main.py:798]
{rank 0/64} MD step = 128200 step time: 00:00:00.415145 Performance: 34.989 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 11:51:08,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128200 25640 121.03 1100.4 13265 -12165 -12165 5.2731 4.9517 2.4399 84500 2024-05-08 11:51:46,398 INFO [main.py:798]
{rank 0/64} MD step = 128300 step time: 00:00:00.377456 Performance: 34.993 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 11:51:53,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128300 25660 120.44 970.72 13201 -12230 -12230 5.2763 4.9573 2.4427 84548 2024-05-08 11:52:32,595 INFO [main.py:798]
{rank 0/64} MD step = 128400 step time: 00:00:00.362675 Performance: 34.995 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 11:52:46,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128400 25680 120.53 983.5 13211 -12227 -12227 5.2804 4.9608 2.4446 84614 2024-05-08 11:53:24,288 INFO [main.py:798]
{rank 0/64} MD step = 128500 step time: 00:00:00.420612 Performance: 34.993 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 11:53:30,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128500 25700 121.68 1176.1 13336 -12160 -12160 5.2822 4.9648 2.4472 84680 2024-05-08 11:54:09,300 INFO [main.py:798]
{rank 0/64} MD step = 128600 step time: 00:00:00.380043 Performance: 34.996 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 11:54:15,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128600 25720 120.21 651.19 13175 -12524 -12524 5.2869 4.9695 2.4491 84724 2024-05-08 11:54:53,506 INFO [main.py:798]
{rank 0/64} MD step = 128700 step time: 00:00:00.404930 Performance: 34.999 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-08 11:55:00,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128700 25740 120.69 954.35 13228 -12273 -12273 5.2893 4.9745 2.4515 84787 2024-05-08 11:55:38,524 INFO [main.py:798]
{rank 0/64} MD step = 128800 step time: 00:00:00.388953 Performance: 35.001 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 11:55:44,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128800 25760 120.87 1024.2 13247 -12223 -12223 5.293 4.9784 2.4521 84847 2024-05-08 11:56:22,778 INFO [main.py:798]
{rank 0/64} MD step = 128900 step time: 00:00:00.416678 Performance: 35.004 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 11:56:29,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128900 25780 119.63 937.34 13112 -12175 -12175 5.298 4.9803 2.4541 84899 2024-05-08 11:57:08,339 INFO [main.py:798]
{rank 0/64} MD step = 129000 step time: 00:00:00.427097 Performance: 35.006 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 11:57:14,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129000 25800 121.49 1158.1 13315 -12157 -12157 5.3013 4.985 2.4553 84988 2024-05-08 11:57:52,644 INFO [main.py:798]
{rank 0/64} MD step = 129100 step time: 00:00:00.376622 Performance: 35.009 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-08 11:57:59,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129100 25820 118.94 809.82 13036 -12226 -12226 5.3057 4.9896 2.456 85033 2024-05-08 11:58:37,751 INFO [main.py:798]
{rank 0/64} MD step = 129200 step time: 00:00:00.371882 Performance: 35.011 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-08 11:58:42,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129200 25840 121.44 1006.8 13310 -12303 -12303 5.3093 4.9926 2.4575 85080 2024-05-08 11:59:21,230 INFO [main.py:798]
{rank 0/64} MD step = 129300 step time: 00:00:00.373970 Performance: 35.014 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-08 11:59:28,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129300 25860 119.31 893.11 13077 -12184 -12184 5.315 4.9956 2.4597 85151 2024-05-08 12:00:05,026 INFO [main.py:798]
{rank 0/64} MD step = 129400 step time: 00:00:00.351683 Performance: 35.017 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-08 12:00:11,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129400 25880 120.98 1109.5 13260 -12150 -12150 5.3189 4.9984 2.4646 85191 2024-05-08 12:00:49,073 INFO [main.py:798]
{rank 0/64} MD step = 129500 step time: 00:00:00.371418 Performance: 35.020 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 12:00:55,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129500 25900 120.64 1126.2 13223 -12096 -12096 5.3258 5.0023 2.4702 85234 2024-05-08 12:01:33,653 INFO [main.py:798]
{rank 0/64} MD step = 129600 step time: 00:00:00.404924 Performance: 35.023 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 12:01:40,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129600 25920 120.88 1045.7 13249 -12203 -12203 5.329 5.0041 2.4731 85302 2024-05-08 12:02:20,491 INFO [main.py:798]
{rank 0/64} MD step = 129700 step time: 00:00:00.376202 Performance: 35.024 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 12:02:26,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129700 25940 119.23 879.71 13068 -12188 -12188 5.3343 5.006 2.4765 85376 2024-05-08 12:03:06,356 INFO [main.py:798]
{rank 0/64} MD step = 129800 step time: 00:00:00.368255 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 12:03:14,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129800 25960 120.93 1082.8 13254 -12171 -12171 5.3392 5.0104 2.4794 85411 2024-05-08 12:03:51,198 INFO [main.py:798]
{rank 0/64} MD step = 129900 step time: 00:00:00.355990 Performance: 35.028 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 12:03:59,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129900 25980 120.53 1115.5 13210 -12094 -12094 5.3438 5.0162 2.4817 85476 2024-05-08 12:04:37,203 INFO [main.py:798]
{rank 0/64} MD step = 130000 step time: 00:00:00.383676 Performance: 35.030 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 12:04:43,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130000 26000 120.39 883.18 13195 -12312 -12312 5.348 5.0196 2.485 85498 2024-05-08 12:05:22,169 INFO [main.py:798]
{rank 0/64} MD step = 130100 step time: 00:00:00.391150 Performance: 35.033 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-08 12:05:29,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130100 26020 122.48 1225 13424 -12200 -12200 5.354 5.0256 2.4877 85575 2024-05-08 12:06:06,793 INFO [main.py:798]
{rank 0/64} MD step = 130200 step time: 00:00:00.383726 Performance: 35.035 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 12:06:12,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130200 26040 118.86 637.68 13027 -12390 -12390 5.3588 5.0293 2.4888 85639 2024-05-08 12:06:50,014 INFO [main.py:798]
{rank 0/64} MD step = 130300 step time: 00:00:00.396913 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 12:07:01,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130300 26060 120.79 1025 13239 -12214 -12214 5.3619 5.0332 2.4927 85702 2024-05-08 12:07:38,775 INFO [main.py:798]
{rank 0/64} MD step = 130400 step time: 00:00:00.379251 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 12:07:46,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130400 26080 120.42 945.88 13198 -12252 -12252 5.3668 5.039 2.4964 85738 2024-05-08 12:08:25,030 INFO [main.py:798]
{rank 0/64} MD step = 130500 step time: 00:00:00.383167 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 12:08:32,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130500 26100 119.98 973.31 13150 -12176 -12176 5.3698 5.0446 2.4982 85773 2024-05-08 12:09:11,143 INFO [main.py:798]
{rank 0/64} MD step = 130600 step time: 00:00:00.415532 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 12:09:18,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130600 26120 118.41 850.98 12978 -12127 -12127 5.3748 5.049 2.4999 85829 2024-05-08 12:09:57,563 INFO [main.py:798]
{rank 0/64} MD step = 130700 step time: 00:00:00.397980 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 12:10:05,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130700 26140 118.98 794.65 13040 -12245 -12245 5.3789 5.0527 2.5015 85885 2024-05-08 12:10:45,174 INFO [main.py:798]
{rank 0/64} MD step = 130800 step time: 00:00:00.425711 Performance: 35.045 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 12:10:50,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130800 26160 119.05 759.39 13048 -12289 -12289 5.3832 5.0586 2.5039 85942 2024-05-08 12:11:30,578 INFO [main.py:798]
{rank 0/64} MD step = 130900 step time: 00:00:00.379333 Performance: 35.047 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 12:11:37,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130900 26180 119.79 1009 13129 -12120 -12120 5.3883 5.0649 2.5071 85982 2024-05-08 12:12:14,762 INFO [main.py:798]
{rank 0/64} MD step = 131000 step time: 00:00:00.399492 Performance: 35.050 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 12:12:23,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131000 26200 118.35 807.49 12971 -12164 -12164 5.3927 5.0715 2.509 86040 2024-05-08 12:13:00,691 INFO [main.py:798]
{rank 0/64} MD step = 131100 step time: 00:00:00.379436 Performance: 35.052 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-08 12:13:08,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131100 26220 120.48 1034.6 13204 -12170 -12170 5.3981 5.0764 2.513 86103 2024-05-08 12:13:45,927 INFO [main.py:798]
{rank 0/64} MD step = 131200 step time: 00:00:00.407007 Performance: 35.054 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-08 12:13:52,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131200 26240 117.97 921.16 12930 -12009 -12009 5.4024 5.0809 2.5139 86176 2024-05-08 12:14:30,370 INFO [main.py:798]
{rank 0/64} MD step = 131300 step time: 00:00:00.404992 Performance: 35.056 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-08 12:14:37,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131300 26260 121.37 1149.1 13302 -12153 -12153 5.4079 5.0841 2.516 86235 2024-05-08 12:15:16,345 INFO [main.py:798]
{rank 0/64} MD step = 131400 step time: 00:00:00.395674 Performance: 35.058 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-08 12:15:22,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131400 26280 120.12 1091.6 13165 -12073 -12073 5.4134 5.086 2.5176 86282 2024-05-08 12:16:02,347 INFO [main.py:798]
{rank 0/64} MD step = 131500 step time: 00:00:00.395679 Performance: 35.060 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-08 12:16:10,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131500 26300 118.43 670.6 12980 -12309 -12309 5.419 5.091 2.522 86371 2024-05-08 12:16:46,840 INFO [main.py:798]
{rank 0/64} MD step = 131600 step time: 00:00:00.382166 Performance: 35.063 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-08 12:16:52,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131600 26320 120.58 959.27 13216 -12257 -12257 5.4256 5.0954 2.5246 86417 2024-05-08 12:17:29,004 INFO [main.py:798]
{rank 0/64} MD step = 131700 step time: 00:00:00.387629 Performance: 35.066 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-08 12:17:36,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131700 26340 121.16 1024.6 13279 -12254 -12254 5.4299 5.099 2.5267 86452 2024-05-08 12:18:14,245 INFO [main.py:798]
{rank 0/64} MD step = 131800 step time: 00:00:00.366730 Performance: 35.069 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-08 12:18:19,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131800 26360 117.75 537.05 12906 -12368 -12368 5.4341 5.1025 2.5298 86478 2024-05-08 12:18:58,107 INFO [main.py:798]
{rank 0/64} MD step = 131900 step time: 00:00:00.396624 Performance: 35.071 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 12:19:04,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131900 26380 121.04 1050.3 13266 -12216 -12216 5.439 5.1075 2.5306 86583 2024-05-08 12:19:42,566 INFO [main.py:798]
{rank 0/64} MD step = 132000 step time: 00:00:00.418554 Performance: 35.074 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 12:19:49,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132000 26400 119.26 839.58 13071 -12231 -12231 5.4425 5.1114 2.5329 86660 2024-05-08 12:20:30,213 INFO [main.py:798]
{rank 0/64} MD step = 132100 step time: 00:00:00.421118 Performance: 35.075 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 12:20:38,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132100 26420 119.27 833.11 13072 -12239 -12239 5.4481 5.1151 2.5345 86707 2024-05-08 12:21:15,618 INFO [main.py:798]
{rank 0/64} MD step = 132200 step time: 00:00:00.435102 Performance: 35.077 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 12:21:27,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132200 26440 120.38 922.3 13194 -12272 -12272 5.4539 5.1178 2.5372 86792 2024-05-08 12:22:04,893 INFO [main.py:798]
{rank 0/64} MD step = 132300 step time: 00:00:00.402900 Performance: 35.077 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 12:22:10,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132300 26460 119.89 748.61 13140 -12391 -12391 5.4588 5.1208 2.5402 86812 2024-05-08 12:22:49,201 INFO [main.py:798]
{rank 0/64} MD step = 132400 step time: 00:00:00.392490 Performance: 35.080 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 12:22:55,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132400 26480 119.6 936.1 13108 -12172 -12172 5.4604 5.1265 2.5412 86883 2024-05-08 12:23:32,788 INFO [main.py:798]
{rank 0/64} MD step = 132500 step time: 00:00:00.411931 Performance: 35.083 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 12:23:39,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132500 26500 117.39 744.86 12867 -12122 -12122 5.4645 5.1314 2.5427 86944 2024-05-08 12:24:17,355 INFO [main.py:798]
{rank 0/64} MD step = 132600 step time: 00:00:00.392862 Performance: 35.085 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 12:24:23,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132600 26520 120.71 1110 13230 -12120 -12120 5.4663 5.1372 2.5444 86999 2024-05-08 12:25:05,247 INFO [main.py:798]
{rank 0/64} MD step = 132700 step time: 00:00:00.402986 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-08 12:25:11,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132700 26540 120.62 1100.2 13220 -12120 -12120 5.4718 5.1422 2.5456 87051 2024-05-08 12:25:49,883 INFO [main.py:798]
{rank 0/64} MD step = 132800 step time: 00:00:00.393738 Performance: 35.088 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 12:25:56,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132800 26560 118.91 1019.4 13032 -12013 -12013 5.4751 5.1466 2.5496 87084 2024-05-08 12:26:34,581 INFO [main.py:798]
{rank 0/64} MD step = 132900 step time: 00:00:00.392113 Performance: 35.091 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 12:26:40,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132900 26580 120.37 1125.8 13193 -12067 -12067 5.48 5.1509 2.5522 87132 2024-05-08 12:27:17,285 INFO [main.py:798]
{rank 0/64} MD step = 133000 step time: 00:00:00.406239 Performance: 35.094 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 12:27:23,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133000 26600 120.54 1153.6 13211 -12057 -12057 5.4852 5.1564 2.5526 87219 2024-05-08 12:28:01,628 INFO [main.py:798]
{rank 0/64} MD step = 133100 step time: 00:00:00.375355 Performance: 35.097 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 12:28:07,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133100 26620 120.77 1479.4 13236 -11757 -11757 5.4906 5.1619 2.5553 87272 2024-05-08 12:28:45,046 INFO [main.py:798]
{rank 0/64} MD step = 133200 step time: 00:00:00.375750 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 12:28:51,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133200 26640 118.09 1001.5 12943 -11942 -11942 5.4955 5.1677 2.5582 87316 2024-05-08 12:29:30,433 INFO [main.py:798]
{rank 0/64} MD step = 133300 step time: 00:00:00.349406 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 12:29:35,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133300 26660 120.79 1370.8 13238 -11867 -11867 5.4995 5.1729 2.5602 87342 2024-05-08 12:30:16,188 INFO [main.py:798]
{rank 0/64} MD step = 133400 step time: 00:00:00.364627 Performance: 35.104 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-08 12:30:22,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133400 26680 119.5 864.29 13098 -12233 -12233 5.5044 5.1783 2.5613 87402 2024-05-08 12:31:00,518 INFO [main.py:798]
{rank 0/64} MD step = 133500 step time: 00:00:00.381390 Performance: 35.107 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 12:31:09,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133500 26700 119.64 1161 13113 -11952 -11952 5.5072 5.1829 2.5645 87458 2024-05-08 12:31:47,757 INFO [main.py:798]
{rank 0/64} MD step = 133600 step time: 00:00:00.381372 Performance: 35.108 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 12:31:53,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133600 26720 120.54 988.66 13211 -12222 -12222 5.5114 5.1887 2.5668 87512 2024-05-08 12:32:33,089 INFO [main.py:798]
{rank 0/64} MD step = 133700 step time: 00:00:00.388753 Performance: 35.110 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 12:32:40,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133700 26740 117.34 909.99 12861 -11951 -11951 5.5142 5.1913 2.569 87589 2024-05-08 12:33:18,757 INFO [main.py:798]
{rank 0/64} MD step = 133800 step time: 00:00:00.368365 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 12:33:26,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133800 26760 120.59 1323 13217 -11894 -11894 5.5175 5.1942 2.5717 87624 2024-05-08 12:34:06,704 INFO [main.py:798]
{rank 0/64} MD step = 133900 step time: 00:00:00.417548 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-08 12:34:12,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133900 26780 118.99 1233.6 13041 -11807 -11807 5.5225 5.2 2.5752 87701 2024-05-08 12:34:48,994 INFO [main.py:798]
{rank 0/64} MD step = 134000 step time: 00:00:00.361605 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 12:35:01,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134000 26800 119.31 1127.7 13076 -11948 -11948 5.5267 5.203 2.576 87730 2024-05-08 12:35:38,662 INFO [main.py:798]
{rank 0/64} MD step = 134100 step time: 00:00:00.375051 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 12:35:44,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134100 26820 118.3 856.42 12966 -12110 -12110 5.5321 5.2078 2.5792 87774 2024-05-08 12:36:22,323 INFO [main.py:798]
{rank 0/64} MD step = 134200 step time: 00:00:00.351716 Performance: 35.119 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 12:36:29,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134200 26840 118.75 1121.7 13015 -11893 -11893 5.5363 5.2112 2.5815 87853 2024-05-08 12:37:08,811 INFO [main.py:798]
{rank 0/64} MD step = 134300 step time: 00:00:00.327803 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 12:37:14,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134300 26860 118.77 996.37 13017 -12021 -12021 5.5403 5.2151 2.5853 87895 2024-05-08 12:37:55,630 INFO [main.py:798]
{rank 0/64} MD step = 134400 step time: 00:00:00.356285 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-08 12:38:01,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134400 26880 119.93 1229.1 13145 -11916 -11916 5.5428 5.2168 2.5865 87966 2024-05-08 12:38:40,472 INFO [main.py:798]
{rank 0/64} MD step = 134500 step time: 00:00:00.345799 Performance: 35.124 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:38:47,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134500 26900 118.44 1060.5 12981 -11920 -11920 5.5484 5.2216 2.5881 88012 2024-05-08 12:39:26,902 INFO [main.py:798]
{rank 0/64} MD step = 134600 step time: 00:00:00.351911 Performance: 35.125 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:39:34,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134600 26920 119.67 1194.3 13116 -11921 -11921 5.5529 5.2269 2.5905 88064 2024-05-08 12:40:15,097 INFO [main.py:798]
{rank 0/64} MD step = 134700 step time: 00:00:00.363452 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:40:20,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134700 26940 120.04 1054.6 13156 -12102 -12102 5.5583 5.2314 2.592 88093 2024-05-08 12:40:57,378 INFO [main.py:798]
{rank 0/64} MD step = 134800 step time: 00:00:00.400644 Performance: 35.129 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:41:06,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134800 26960 120.6 1261.2 13218 -11957 -11957 5.5629 5.2377 2.5949 88185 2024-05-08 12:41:44,602 INFO [main.py:798]
{rank 0/64} MD step = 134900 step time: 00:00:00.369297 Performance: 35.130 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:41:51,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134900 26980 121.53 1363.1 13319 -11956 -11956 5.5661 5.2426 2.5975 88220 2024-05-08 12:42:31,440 INFO [main.py:798]
{rank 0/64} MD step = 135000 step time: 00:00:00.360777 Performance: 35.132 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:42:39,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135000 27000 118.36 956.08 12972 -12016 -12016 5.5711 5.2484 2.5984 88243 2024-05-08 12:43:18,729 INFO [main.py:798]
{rank 0/64} MD step = 135100 step time: 00:00:00.339937 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:43:25,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135100 27020 119.14 1181.5 13058 -11876 -11876 5.5761 5.2528 2.6004 88323 2024-05-08 12:44:03,479 INFO [main.py:798]
{rank 0/64} MD step = 135200 step time: 00:00:00.334778 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:44:11,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135200 27040 119.62 1357.1 13110 -11753 -11753 5.5802 5.2566 2.6012 88380 2024-05-08 12:44:50,397 INFO [main.py:798]
{rank 0/64} MD step = 135300 step time: 00:00:00.335865 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:45:01,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135300 27060 119.03 1227.2 13046 -11819 -11819 5.5845 5.2608 2.6036 88430 2024-05-08 12:45:39,514 INFO [main.py:798]
{rank 0/64} MD step = 135400 step time: 00:00:00.343241 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:45:52,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135400 27080 119.49 1256.3 13097 -11840 -11840 5.5898 5.2651 2.6054 88489 2024-05-08 12:46:30,856 INFO [main.py:798]
{rank 0/64} MD step = 135500 step time: 00:00:00.360157 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:46:41,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135500 27100 120.61 1454.4 13219 -11764 -11764 5.595 5.267 2.6056 88551 2024-05-08 12:47:18,728 INFO [main.py:798]
{rank 0/64} MD step = 135600 step time: 00:00:00.381322 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:47:28,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135600 27120 119.05 1086.9 13048 -11961 -11961 5.5983 5.2696 2.6072 88575 2024-05-08 12:48:06,119 INFO [main.py:798]
{rank 0/64} MD step = 135700 step time: 00:00:00.386873 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:48:14,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135700 27140 120.67 1307.6 13226 -11918 -11918 5.6005 5.2732 2.6085 88661 2024-05-08 12:48:53,365 INFO [main.py:798]
{rank 0/64} MD step = 135800 step time: 00:00:00.388158 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 12:49:00,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135800 27160 120.78 1173.6 13237 -12064 -12064 5.6027 5.2766 2.6099 88684 2024-05-08 12:49:37,598 INFO [main.py:798]
{rank 0/64} MD step = 135900 step time: 00:00:00.401218 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 12:49:46,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135900 27180 119.21 1033.4 13065 -12032 -12032 5.6073 5.281 2.6121 88723 2024-05-08 12:50:23,969 INFO [main.py:798]
{rank 0/64} MD step = 136000 step time: 00:00:00.403166 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 12:50:31,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136000 27200 118.36 928.01 12973 -12045 -12045 5.6106 5.2833 2.6143 88761 2024-05-08 12:51:08,700 INFO [main.py:798]
{rank 0/64} MD step = 136100 step time: 00:00:00.414436 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 12:51:15,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136100 27220 120.2 1189.1 13174 -11984 -11984 5.6154 5.2889 2.6163 88801 2024-05-08 12:51:52,821 INFO [main.py:798]
{rank 0/64} MD step = 136200 step time: 00:00:00.377621 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 12:51:58,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136200 27240 120.31 1125.2 13186 -12061 -12061 5.6204 5.2938 2.6181 88851 2024-05-08 12:52:36,980 INFO [main.py:798]
{rank 0/64} MD step = 136300 step time: 00:00:00.392294 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 12:52:47,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136300 27260 119.76 1069.9 13126 -12056 -12056 5.6243 5.2965 2.6206 88905 2024-05-08 12:53:36,701 INFO [main.py:798]
{rank 0/64} MD step = 136400 step time: 00:00:00.403266 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 12:53:42,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136400 27280 119.26 1027 13071 -12044 -12044 5.6288 5.3 2.6228 88977 2024-05-08 12:54:20,223 INFO [main.py:798]
{rank 0/64} MD step = 136500 step time: 00:00:00.384089 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 12:54:26,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136500 27300 119.35 1069 13081 -12012 -12012 5.6319 5.3026 2.6259 89035 2024-05-08 12:55:03,612 INFO [main.py:798]
{rank 0/64} MD step = 136600 step time: 00:00:00.358992 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 12:55:08,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136600 27320 120.54 1186.3 13211 -12025 -12025 5.6359 5.3065 2.6291 89068 2024-05-08 12:55:48,276 INFO [main.py:798]
{rank 0/64} MD step = 136700 step time: 00:00:00.396072 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 12:55:56,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136700 27340 120.38 1144.3 13194 -12050 -12050 5.64 5.3088 2.6302 89120 2024-05-08 12:56:34,503 INFO [main.py:798]
{rank 0/64} MD step = 136800 step time: 00:00:00.377583 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 12:56:41,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136800 27360 120.79 1164.5 13239 -12074 -12074 5.6437 5.3133 2.6317 89185 2024-05-08 12:57:22,048 INFO [main.py:798]
{rank 0/64} MD step = 136900 step time: 00:00:00.389671 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-08 12:57:28,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136900 27380 119.58 915.32 13106 -12191 -12191 5.6484 5.3166 2.6324 89229 2024-05-08 12:58:04,589 INFO [main.py:798]
{rank 0/64} MD step = 137000 step time: 00:00:00.424062 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 12:58:13,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137000 27400 120.53 1106.5 13210 -12103 -12103 5.6524 5.3208 2.6331 89269 2024-05-08 12:58:51,381 INFO [main.py:798]
{rank 0/64} MD step = 137100 step time: 00:00:00.411943 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 12:58:59,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137100 27420 119.32 1042.3 13078 -12035 -12035 5.6552 5.3243 2.6339 89359 2024-05-08 12:59:36,588 INFO [main.py:798]
{rank 0/64} MD step = 137200 step time: 00:00:00.375622 Performance: 35.161 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 12:59:47,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137200 27440 119.85 964.24 13135 -12171 -12171 5.6576 5.3269 2.6363 89389 2024-05-08 13:00:26,749 INFO [main.py:798]
{rank 0/64} MD step = 137300 step time: 00:00:00.375093 Performance: 35.161 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 13:00:32,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137300 27460 120.62 1085.9 13220 -12134 -12134 5.6614 5.3316 2.6375 89495 2024-05-08 13:01:14,074 INFO [main.py:798]
{rank 0/64} MD step = 137400 step time: 00:00:00.396361 Performance: 35.162 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 13:01:20,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137400 27480 120.09 1035.3 13162 -12127 -12127 5.6654 5.3347 2.639 89527 2024-05-08 13:01:58,013 INFO [main.py:798]
{rank 0/64} MD step = 137500 step time: 00:00:00.394531 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 13:02:13,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137500 27500 119.88 1083.4 13139 -12055 -12055 5.6686 5.3397 2.6396 89580 2024-05-08 13:02:51,969 INFO [main.py:798]
{rank 0/64} MD step = 137600 step time: 00:00:00.401475 Performance: 35.162 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 13:02:57,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137600 27520 120.53 1186.1 13211 -12025 -12025 5.6731 5.3421 2.6428 89657 2024-05-08 13:03:35,534 INFO [main.py:798]
{rank 0/64} MD step = 137700 step time: 00:00:00.384367 Performance: 35.165 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 13:03:49,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137700 27540 117.75 877.6 12906 -12028 -12028 5.6772 5.3457 2.6453 89716 2024-05-08 13:04:28,543 INFO [main.py:798]
{rank 0/64} MD step = 137800 step time: 00:00:00.426014 Performance: 35.163 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-08 13:04:33,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137800 27560 120.16 969.05 13170 -12201 -12201 5.6804 5.3497 2.6468 89739 2024-05-08 13:05:12,681 INFO [main.py:798]
{rank 0/64} MD step = 137900 step time: 00:00:00.397225 Performance: 35.165 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 13:05:20,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137900 27580 120.93 1157.9 13254 -12096 -12096 5.6867 5.3532 2.6492 89832 2024-05-08 13:05:59,507 INFO [main.py:798]
{rank 0/64} MD step = 138000 step time: 00:00:00.406930 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 13:06:06,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138000 27600 119.91 1105.6 13142 -12036 -12036 5.6904 5.3568 2.6512 89847 2024-05-08 13:06:45,260 INFO [main.py:798]
{rank 0/64} MD step = 138100 step time: 00:00:00.376192 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 13:06:50,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138100 27620 120.8 1119.7 13240 -12120 -12120 5.6954 5.3606 2.6509 89914 2024-05-08 13:07:29,980 INFO [main.py:798]
{rank 0/64} MD step = 138200 step time: 00:00:00.394277 Performance: 35.171 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 13:07:36,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138200 27640 120.95 958.95 13257 -12298 -12298 5.6994 5.3647 2.6525 89941 2024-05-08 13:08:15,493 INFO [main.py:798]
{rank 0/64} MD step = 138300 step time: 00:00:00.387932 Performance: 35.173 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-08 13:08:22,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138300 27660 121.81 1032.5 13350 -12318 -12318 5.7044 5.3669 2.6526 89953 2024-05-08 13:09:00,066 INFO [main.py:798]
{rank 0/64} MD step = 138400 step time: 00:00:00.399733 Performance: 35.175 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 13:09:08,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138400 27680 118.84 667.85 13025 -12357 -12357 5.7092 5.3727 2.6555 90023 2024-05-08 13:09:45,782 INFO [main.py:798]
{rank 0/64} MD step = 138500 step time: 00:00:00.396474 Performance: 35.177 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 13:09:52,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138500 27700 120.16 759.38 13170 -12411 -12411 5.7162 5.3776 2.6564 90079 2024-05-08 13:10:31,319 INFO [main.py:798]
{rank 0/64} MD step = 138600 step time: 00:00:00.388140 Performance: 35.179 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 13:10:38,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138600 27720 119.06 670.35 13049 -12378 -12378 5.719 5.3816 2.6575 90123 2024-05-08 13:11:21,871 INFO [main.py:798]
{rank 0/64} MD step = 138700 step time: 00:00:00.434505 Performance: 35.178 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 13:11:28,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138700 27740 121.06 979.08 13269 -12290 -12290 5.7223 5.3846 2.6597 90171 2024-05-08 13:12:07,606 INFO [main.py:798]
{rank 0/64} MD step = 138800 step time: 00:00:00.350623 Performance: 35.180 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 13:12:18,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138800 27760 121.02 989.13 13264 -12275 -12275 5.7282 5.3879 2.6602 90231 2024-05-08 13:12:55,900 INFO [main.py:798]
{rank 0/64} MD step = 138900 step time: 00:00:00.388455 Performance: 35.180 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 13:13:04,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138900 27780 119.03 829.88 13046 -12216 -12216 5.7328 5.3933 2.6628 90295 2024-05-08 13:13:43,288 INFO [main.py:798]
{rank 0/64} MD step = 139000 step time: 00:00:00.384533 Performance: 35.181 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 13:13:50,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139000 27800 120.34 988.44 13190 -12201 -12201 5.7377 5.3961 2.663 90350 2024-05-08 13:14:27,687 INFO [main.py:798]
{rank 0/64} MD step = 139100 step time: 00:00:00.395027 Performance: 35.183 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 13:14:35,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139100 27820 119.25 857.42 13070 -12212 -12212 5.7446 5.3991 2.6654 90435 2024-05-08 13:15:11,491 INFO [main.py:798]
{rank 0/64} MD step = 139200 step time: 00:00:00.359369 Performance: 35.186 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 13:15:18,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139200 27840 120.24 985.2 13179 -12194 -12194 5.7475 5.403 2.6664 90453 2024-05-08 13:15:56,454 INFO [main.py:798]
{rank 0/64} MD step = 139300 step time: 00:00:00.375911 Performance: 35.188 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 13:16:03,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139300 27860 118.91 991.18 13033 -12042 -12042 5.7514 5.4093 2.6679 90543 2024-05-08 13:16:43,906 INFO [main.py:798]
{rank 0/64} MD step = 139400 step time: 00:00:00.353672 Performance: 35.189 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-08 13:16:50,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139400 27880 118.65 905.68 13004 -12098 -12098 5.7558 5.4131 2.6698 90602 2024-05-08 13:17:28,750 INFO [main.py:798]
{rank 0/64} MD step = 139500 step time: 00:00:00.375652 Performance: 35.191 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 13:17:37,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139500 27900 121.45 960.81 13312 -12351 -12351 5.7578 5.4158 2.6707 90637 2024-05-08 13:18:15,678 INFO [main.py:798]
{rank 0/64} MD step = 139600 step time: 00:00:00.386961 Performance: 35.192 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 13:18:22,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139600 27920 117.4 671.49 12867 -12196 -12196 5.7631 5.4202 2.6723 90695 2024-05-08 13:19:00,846 INFO [main.py:798]
{rank 0/64} MD step = 139700 step time: 00:00:00.362845 Performance: 35.194 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 13:19:10,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139700 27940 119.65 1049.5 13114 -12065 -12065 5.7703 5.4213 2.6732 90722 2024-05-08 13:19:50,593 INFO [main.py:798]
{rank 0/64} MD step = 139800 step time: 00:00:00.393375 Performance: 35.194 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 13:19:58,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139800 27960 120.63 974.02 13221 -12247 -12247 5.7758 5.4254 2.6744 90773 2024-05-08 13:20:36,160 INFO [main.py:798]
{rank 0/64} MD step = 139900 step time: 00:00:00.366890 Performance: 35.196 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 13:20:43,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139900 27980 118.81 736.96 13022 -12285 -12285 5.7788 5.4314 2.676 90844 2024-05-08 13:21:20,458 INFO [main.py:798]
{rank 0/64} MD step = 140000 step time: 00:00:00.385877 Performance: 35.198 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 13:21:27,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140000 28000 121.13 1203.9 13276 -12072 -12072 5.7815 5.4337 2.6787 90885 2024-05-08 13:22:03,964 INFO [main.py:798]
{rank 0/64} MD step = 140100 step time: 00:00:00.378143 Performance: 35.201 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 13:22:10,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140100 28020 119.12 894.65 13056 -12161 -12161 5.787 5.4365 2.6786 90949 2024-05-08 13:22:48,539 INFO [main.py:798]
{rank 0/64} MD step = 140200 step time: 00:00:00.397825 Performance: 35.203 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 13:22:54,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140200 28040 121.32 958.29 13297 -12338 -12338 5.7903 5.4398 2.6783 90931 2024-05-08 13:23:32,280 INFO [main.py:798]
{rank 0/64} MD step = 140300 step time: 00:00:00.398758 Performance: 35.206 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 13:23:39,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140300 28060 119.95 909.14 13147 -12238 -12238 5.7938 5.4432 2.6816 91024 2024-05-08 13:24:18,786 INFO [main.py:798]
{rank 0/64} MD step = 140400 step time: 00:00:00.398961 Performance: 35.208 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-08 13:24:25,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140400 28080 120.3 820.13 13185 -12365 -12365 5.798 5.4494 2.6848 91057 2024-05-08 13:25:05,230 INFO [main.py:798]
{rank 0/64} MD step = 140500 step time: 00:00:00.443135 Performance: 35.209 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 13:25:11,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140500 28100 119.29 894.88 13074 -12179 -12179 5.802 5.4532 2.6874 91152 2024-05-08 13:25:48,543 INFO [main.py:798]
{rank 0/64} MD step = 140600 step time: 00:00:00.393346 Performance: 35.212 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 13:25:56,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140600 28120 118.74 838.89 13014 -12175 -12175 5.8067 5.4551 2.6898 91201 2024-05-08 13:26:33,454 INFO [main.py:798]
{rank 0/64} MD step = 140700 step time: 00:00:00.400138 Performance: 35.214 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-08 13:26:39,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140700 28140 119.19 874.54 13063 -12188 -12188 5.8089 5.4589 2.6896 91255 2024-05-08 13:27:16,313 INFO [main.py:798]
{rank 0/64} MD step = 140800 step time: 00:00:00.360585 Performance: 35.217 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 13:27:24,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140800 28160 119.51 1161.3 13098 -11937 -11937 5.814 5.4633 2.6916 91341 2024-05-08 13:28:03,783 INFO [main.py:798]
{rank 0/64} MD step = 140900 step time: 00:00:00.389171 Performance: 35.218 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 13:28:10,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140900 28180 118.6 854.48 12999 -12144 -12144 5.8175 5.4691 2.6918 91399 2024-05-08 13:28:48,517 INFO [main.py:798]
{rank 0/64} MD step = 141000 step time: 00:00:00.368997 Performance: 35.220 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 13:29:00,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141000 28200 121.43 1288.1 13309 -12021 -12021 5.8205 5.4735 2.6938 91427 2024-05-08 13:29:37,479 INFO [main.py:798]
{rank 0/64} MD step = 141100 step time: 00:00:00.396242 Performance: 35.220 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 13:29:43,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141100 28220 119.09 1028.9 13053 -12024 -12024 5.8269 5.4792 2.6952 91487 2024-05-08 13:30:21,916 INFO [main.py:798]
{rank 0/64} MD step = 141200 step time: 00:00:00.394473 Performance: 35.223 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 13:30:29,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141200 28240 121.09 1120.6 13272 -12151 -12151 5.8326 5.4855 2.6988 91530 2024-05-08 13:31:08,647 INFO [main.py:798]
{rank 0/64} MD step = 141300 step time: 00:00:00.378101 Performance: 35.224 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 13:31:15,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141300 28260 117.64 892.7 12894 -12001 -12001 5.8373 5.4901 2.7012 91586 2024-05-08 13:31:54,020 INFO [main.py:798]
{rank 0/64} MD step = 141400 step time: 00:00:00.419133 Performance: 35.226 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:32:01,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141400 28280 122.22 1299.5 13395 -12095 -12095 5.8423 5.4935 2.7026 91609 2024-05-08 13:32:38,489 INFO [main.py:798]
{rank 0/64} MD step = 141500 step time: 00:00:00.381759 Performance: 35.228 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:32:57,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141500 28300 119.15 988.9 13059 -12070 -12070 5.8478 5.4989 2.7054 91698 2024-05-08 13:33:35,618 INFO [main.py:798]
{rank 0/64} MD step = 141600 step time: 00:00:00.387754 Performance: 35.224 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 13:33:43,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141600 28320 120.36 1227.5 13192 -11964 -11964 5.8507 5.5036 2.7061 91742 2024-05-08 13:34:23,449 INFO [main.py:798]
{rank 0/64} MD step = 141700 step time: 00:00:00.385115 Performance: 35.224 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 13:34:31,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141700 28340 120.08 1137.7 13161 -12023 -12023 5.855 5.5078 2.7078 91772 2024-05-08 13:35:09,066 INFO [main.py:798]
{rank 0/64} MD step = 141800 step time: 00:00:00.366849 Performance: 35.226 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:35:15,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141800 28360 120.87 1122.9 13248 -12125 -12125 5.8599 5.5114 2.7086 91825 2024-05-08 13:35:52,935 INFO [main.py:798]
{rank 0/64} MD step = 141900 step time: 00:00:00.390946 Performance: 35.229 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:36:00,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141900 28380 120.6 1042.8 13218 -12175 -12175 5.8648 5.5149 2.7123 91912 2024-05-08 13:36:38,482 INFO [main.py:798]
{rank 0/64} MD step = 142000 step time: 00:00:00.393093 Performance: 35.231 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:36:45,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142000 28400 120.87 1041.2 13247 -12206 -12206 5.8689 5.5199 2.7124 91995 2024-05-08 13:37:23,343 INFO [main.py:798]
{rank 0/64} MD step = 142100 step time: 00:00:00.408207 Performance: 35.233 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:37:31,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142100 28420 119.28 1069.8 13074 -12004 -12004 5.8735 5.5218 2.7146 92007 2024-05-08 13:38:08,847 INFO [main.py:798]
{rank 0/64} MD step = 142200 step time: 00:00:00.415664 Performance: 35.234 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:38:15,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142200 28440 119.39 1020.8 13085 -12064 -12064 5.8782 5.5247 2.717 92059 2024-05-08 13:38:52,996 INFO [main.py:798]
{rank 0/64} MD step = 142300 step time: 00:00:00.401412 Performance: 35.237 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:39:03,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142300 28460 119.48 950.35 13095 -12145 -12145 5.882 5.5288 2.7179 92131 2024-05-08 13:39:37,180 INFO [main.py:798]
{rank 0/64} MD step = 142400 step time: 00:00:00.338723 Performance: 35.239 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:40:20,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142400 28480 121.42 974.97 13308 -12333 -12333 5.8852 5.5321 2.7212 92146 2024-05-08 13:40:57,552 INFO [main.py:798]
{rank 0/64} MD step = 142500 step time: 00:00:00.389996 Performance: 35.224 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-08 13:41:04,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142500 28500 120.16 915.58 13170 -12254 -12254 5.8905 5.5369 2.7234 92231 2024-05-08 13:41:40,271 INFO [main.py:798]
{rank 0/64} MD step = 142600 step time: 00:00:00.363520 Performance: 35.227 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:41:46,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142600 28520 119.69 840.49 13118 -12278 -12278 5.893 5.5406 2.7264 92283 2024-05-08 13:42:28,731 INFO [main.py:798]
{rank 0/64} MD step = 142700 step time: 00:00:00.382294 Performance: 35.227 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:42:34,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142700 28540 121.08 1136.5 13270 -12134 -12134 5.8976 5.5438 2.7284 92359 2024-05-08 13:43:13,976 INFO [main.py:798]
{rank 0/64} MD step = 142800 step time: 00:00:00.395731 Performance: 35.229 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:43:21,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142800 28560 119.62 1008.9 13110 -12102 -12102 5.901 5.5487 2.733 92409 2024-05-08 13:43:58,639 INFO [main.py:798]
{rank 0/64} MD step = 142900 step time: 00:00:00.388559 Performance: 35.231 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:44:06,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142900 28580 121.64 1005.4 13332 -12327 -12327 5.905 5.5509 2.733 92456 2024-05-08 13:44:43,537 INFO [main.py:798]
{rank 0/64} MD step = 143000 step time: 00:00:00.392576 Performance: 35.233 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:44:49,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143000 28600 121.04 959.03 13266 -12307 -12307 5.9103 5.554 2.7337 92515 2024-05-08 13:45:28,872 INFO [main.py:798]
{rank 0/64} MD step = 143100 step time: 00:00:00.386201 Performance: 35.235 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:45:36,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143100 28620 120.32 1206.4 13187 -11981 -11981 5.9141 5.5569 2.7372 92560 2024-05-08 13:46:14,336 INFO [main.py:798]
{rank 0/64} MD step = 143200 step time: 00:00:00.399755 Performance: 35.237 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:46:21,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143200 28640 119.56 802.5 13104 -12301 -12301 5.9178 5.56 2.7398 92613 2024-05-08 13:46:58,306 INFO [main.py:798]
{rank 0/64} MD step = 143300 step time: 00:00:00.365927 Performance: 35.239 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:47:10,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143300 28660 119.47 1044.1 13094 -12050 -12050 5.922 5.5656 2.7434 92682 2024-05-08 13:47:49,566 INFO [main.py:798]
{rank 0/64} MD step = 143400 step time: 00:00:00.369874 Performance: 35.238 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:47:56,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143400 28680 119.96 951.13 13148 -12197 -12197 5.9249 5.5688 2.7458 92754 2024-05-08 13:48:35,596 INFO [main.py:798]
{rank 0/64} MD step = 143500 step time: 00:00:00.364437 Performance: 35.240 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:48:43,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143500 28700 118.78 966.78 13018 -12052 -12052 5.9294 5.5722 2.7459 92799 2024-05-08 13:49:21,190 INFO [main.py:798]
{rank 0/64} MD step = 143600 step time: 00:00:00.398717 Performance: 35.242 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:49:30,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143600 28720 120.14 1118.1 13167 -12049 -12049 5.934 5.5772 2.7484 92870 2024-05-08 13:50:10,963 INFO [main.py:798]
{rank 0/64} MD step = 143700 step time: 00:00:00.369208 Performance: 35.241 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:50:19,270 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143700 28740 119.73 1028.5 13122 -12094 -12094 5.9373 5.5786 2.7495 92885 2024-05-08 13:50:58,050 INFO [main.py:798]
{rank 0/64} MD step = 143800 step time: 00:00:00.394424 Performance: 35.242 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-08 13:51:05,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143800 28760 119.9 899.89 13141 -12241 -12241 5.9422 5.5818 2.7517 92952 2024-05-08 13:51:42,309 INFO [main.py:798]
{rank 0/64} MD step = 143900 step time: 00:00:00.354810 Performance: 35.245 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 13:51:50,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143900 28780 119.13 796.92 13057 -12260 -12260 5.9471 5.5845 2.7539 93012 2024-05-08 13:52:26,905 INFO [main.py:798]
{rank 0/64} MD step = 144000 step time: 00:00:00.328289 Performance: 35.247 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 13:52:32,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144000 28800 120.66 921.51 13224 -12303 -12303 5.9533 5.5882 2.7571 93082 2024-05-08 13:53:12,759 INFO [main.py:798]
{rank 0/64} MD step = 144100 step time: 00:00:00.334428 Performance: 35.248 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 13:53:19,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144100 28820 120.22 1081 13176 -12095 -12095 5.9589 5.5926 2.7581 93196 2024-05-08 13:53:57,316 INFO [main.py:798]
{rank 0/64} MD step = 144200 step time: 00:00:00.355501 Performance: 35.251 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 13:54:02,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144200 28840 120.78 942.18 13238 -12296 -12296 5.9613 5.5967 2.7595 93212 2024-05-08 13:54:41,991 INFO [main.py:798]
{rank 0/64} MD step = 144300 step time: 00:00:00.360446 Performance: 35.253 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 13:54:48,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144300 28860 123.33 1126.6 13517 -12391 -12391 5.9648 5.6031 2.7627 93273 2024-05-08 13:55:27,938 INFO [main.py:798]
{rank 0/64} MD step = 144400 step time: 00:00:00.346156 Performance: 35.254 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 13:55:33,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144400 28880 121.48 1068.2 13314 -12246 -12246 5.9699 5.6095 2.766 93331 2024-05-08 13:56:11,590 INFO [main.py:798]
{rank 0/64} MD step = 144500 step time: 00:00:00.346199 Performance: 35.257 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 13:56:18,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144500 28900 119.47 941.28 13094 -12153 -12153 5.9748 5.613 2.7663 93371 2024-05-08 13:56:56,799 INFO [main.py:798]
{rank 0/64} MD step = 144600 step time: 00:00:00.339124 Performance: 35.259 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-08 13:57:05,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144600 28920 121.41 1038.3 13307 -12269 -12269 5.9786 5.6174 2.7672 93465 2024-05-08 13:57:42,749 INFO [main.py:798]
{rank 0/64} MD step = 144700 step time: 00:00:00.351687 Performance: 35.260 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 13:57:50,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144700 28940 121.96 1253.8 13367 -12113 -12113 5.9822 5.6226 2.7683 93516 2024-05-08 13:58:27,332 INFO [main.py:798]
{rank 0/64} MD step = 144800 step time: 00:00:00.368524 Performance: 35.263 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 13:58:33,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144800 28960 120.82 1039.8 13242 -12202 -12202 5.9868 5.6272 2.7717 93570 2024-05-08 13:59:12,398 INFO [main.py:798]
{rank 0/64} MD step = 144900 step time: 00:00:00.420906 Performance: 35.265 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 13:59:19,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144900 28980 119.95 989.07 13147 -12158 -12158 5.9923 5.6322 2.7758 93652 2024-05-08 13:59:59,692 INFO [main.py:798]
{rank 0/64} MD step = 145000 step time: 00:00:00.399507 Performance: 35.265 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 14:00:05,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145000 29000 119.85 1089.1 13136 -12047 -12047 5.9976 5.6375 2.781 93675 2024-05-08 14:00:43,606 INFO [main.py:798]
{rank 0/64} MD step = 145100 step time: 00:00:00.390273 Performance: 35.268 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-08 14:00:52,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145100 29020 118.27 957.87 12963 -12005 -12005 6.0016 5.6425 2.7852 93740 2024-05-08 14:01:29,607 INFO [main.py:798]
{rank 0/64} MD step = 145200 step time: 00:00:00.386991 Performance: 35.269 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 14:01:36,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145200 29040 120.26 1186.5 13181 -11994 -11994 6.0053 5.6458 2.7855 93782 2024-05-08 14:02:15,273 INFO [main.py:798]
{rank 0/64} MD step = 145300 step time: 00:00:00.385883 Performance: 35.271 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 14:02:22,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145300 29060 119.93 996.15 13144 -12148 -12148 6.0105 5.6492 2.7878 93842 2024-05-08 14:02:59,979 INFO [main.py:798]
{rank 0/64} MD step = 145400 step time: 00:00:00.416725 Performance: 35.273 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 14:03:07,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145400 29080 119.21 908.3 13066 -12157 -12157 6.0157 5.6542 2.793 93879 2024-05-08 14:03:45,534 INFO [main.py:798]
{rank 0/64} MD step = 145500 step time: 00:00:00.430015 Performance: 35.275 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 14:03:51,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145500 29100 121.02 1018.9 13264 -12245 -12245 6.0205 5.659 2.7966 93923 2024-05-08 14:04:29,374 INFO [main.py:798]
{rank 0/64} MD step = 145600 step time: 00:00:00.437587 Performance: 35.277 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:04:37,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145600 29120 119.86 983.19 13137 -12153 -12153 6.025 5.6626 2.7978 93986 2024-05-08 14:05:19,553 INFO [main.py:798]
{rank 0/64} MD step = 145700 step time: 00:00:00.415722 Performance: 35.277 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-08 14:05:26,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145700 29140 119.32 983.75 13078 -12094 -12094 6.0287 5.6695 2.8011 94036 2024-05-08 14:06:05,033 INFO [main.py:798]
{rank 0/64} MD step = 145800 step time: 00:00:00.389294 Performance: 35.279 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:06:11,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145800 29160 120.87 1007.1 13248 -12241 -12241 6.0319 5.6737 2.8044 94102 2024-05-08 14:06:49,054 INFO [main.py:798]
{rank 0/64} MD step = 145900 step time: 00:00:00.375106 Performance: 35.281 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:06:55,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145900 29180 118.43 590.16 12980 -12390 -12390 6.0371 5.6803 2.8074 94144 2024-05-08 14:07:32,214 INFO [main.py:798]
{rank 0/64} MD step = 146000 step time: 00:00:00.392072 Performance: 35.284 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:07:46,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146000 29200 120.67 923.41 13226 -12302 -12302 6.0432 5.6861 2.8104 94226 2024-05-08 14:08:24,925 INFO [main.py:798]
{rank 0/64} MD step = 146100 step time: 00:00:00.413787 Performance: 35.282 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:08:38,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146100 29220 121.63 1284.3 13330 -12046 -12046 6.0478 5.6911 2.8124 94308 2024-05-08 14:09:15,828 INFO [main.py:798]
{rank 0/64} MD step = 146200 step time: 00:00:00.387122 Performance: 35.281 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:09:25,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146200 29240 120.13 1092.5 13166 -12074 -12074 6.0541 5.6953 2.8129 94390 2024-05-08 14:10:03,129 INFO [main.py:798]
{rank 0/64} MD step = 146300 step time: 00:00:00.377218 Performance: 35.282 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:10:11,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146300 29260 122.04 1046.3 13376 -12330 -12330 6.0581 5.7001 2.8152 94447 2024-05-08 14:10:48,969 INFO [main.py:798]
{rank 0/64} MD step = 146400 step time: 00:00:00.412950 Performance: 35.283 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:10:54,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146400 29280 120.88 1005.7 13249 -12243 -12243 6.0626 5.7038 2.8174 94504 2024-05-08 14:11:35,120 INFO [main.py:798]
{rank 0/64} MD step = 146500 step time: 00:00:00.424561 Performance: 35.285 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:11:45,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146500 29300 119.94 854.31 13146 -12291 -12291 6.0666 5.7092 2.819 94561 2024-05-08 14:12:22,575 INFO [main.py:798]
{rank 0/64} MD step = 146600 step time: 00:00:00.355013 Performance: 35.286 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:12:30,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146600 29320 121.39 964.16 13304 -12340 -12340 6.0704 5.7141 2.8212 94614 2024-05-08 14:13:09,490 INFO [main.py:798]
{rank 0/64} MD step = 146700 step time: 00:00:00.385612 Performance: 35.287 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:13:18,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146700 29340 119.2 724.48 13065 -12340 -12340 6.0742 5.7185 2.8239 94680 2024-05-08 14:13:56,106 INFO [main.py:798]
{rank 0/64} MD step = 146800 step time: 00:00:00.343026 Performance: 35.288 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:14:02,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146800 29360 119.18 650.72 13062 -12411 -12411 6.0782 5.7233 2.8262 94740 2024-05-08 14:14:39,920 INFO [main.py:798]
{rank 0/64} MD step = 146900 step time: 00:00:00.361523 Performance: 35.290 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:14:50,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146900 29380 119.42 590.76 13088 -12498 -12498 6.084 5.7285 2.8291 94758 2024-05-08 14:15:27,433 INFO [main.py:798]
{rank 0/64} MD step = 147000 step time: 00:00:00.349637 Performance: 35.291 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:15:35,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147000 29400 120.85 1117.7 13245 -12128 -12128 6.0881 5.7332 2.8311 94869 2024-05-08 14:16:13,104 INFO [main.py:798]
{rank 0/64} MD step = 147100 step time: 00:00:00.340105 Performance: 35.293 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:16:19,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147100 29420 120.44 817.41 13201 -12383 -12383 6.093 5.739 2.8314 94902 2024-05-08 14:16:58,540 INFO [main.py:798]
{rank 0/64} MD step = 147200 step time: 00:00:00.383872 Performance: 35.294 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-08 14:17:08,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147200 29440 121.4 845.54 13306 -12460 -12460 6.096 5.744 2.8341 94957 2024-05-08 14:17:46,468 INFO [main.py:798]
{rank 0/64} MD step = 147300 step time: 00:00:00.390110 Performance: 35.295 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 14:17:53,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147300 29460 119.6 611.91 13108 -12496 -12496 6.0993 5.7477 2.8371 95010 2024-05-08 14:18:33,220 INFO [main.py:798]
{rank 0/64} MD step = 147400 step time: 00:00:00.369297 Performance: 35.296 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 14:18:39,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147400 29480 120.46 729.58 13203 -12474 -12474 6.1037 5.7527 2.8388 95048 2024-05-08 14:19:17,286 INFO [main.py:798]
{rank 0/64} MD step = 147500 step time: 00:00:00.380234 Performance: 35.298 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 14:19:24,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147500 29500 117.45 599.4 12873 -12274 -12274 6.107 5.7563 2.8422 95149 2024-05-08 14:20:02,829 INFO [main.py:798]
{rank 0/64} MD step = 147600 step time: 00:00:00.370047 Performance: 35.300 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 14:20:08,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147600 29520 120.6 1032.8 13218 -12185 -12185 6.1109 5.7611 2.8437 95224 2024-05-08 14:20:46,502 INFO [main.py:798]
{rank 0/64} MD step = 147700 step time: 00:00:00.416060 Performance: 35.303 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 14:20:53,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147700 29540 120.91 971.72 13252 -12280 -12280 6.1151 5.7668 2.8448 95265 2024-05-08 14:21:30,018 INFO [main.py:798]
{rank 0/64} MD step = 147800 step time: 00:00:00.369788 Performance: 35.305 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 14:21:34,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147800 29560 119.04 936.08 13047 -12111 -12111 6.1197 5.7708 2.846 95343 2024-05-08 14:22:13,977 INFO [main.py:798]
{rank 0/64} MD step = 147900 step time: 00:00:00.386078 Performance: 35.308 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 14:22:20,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147900 29580 120.83 982.18 13243 -12261 -12261 6.125 5.7739 2.8489 95381 2024-05-08 14:22:59,873 INFO [main.py:798]
{rank 0/64} MD step = 148000 step time: 00:00:00.396910 Performance: 35.309 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 14:23:07,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148000 29600 118.59 461.12 12998 -12537 -12537 6.1282 5.7772 2.8504 95403 2024-05-08 14:23:47,313 INFO [main.py:798]
{rank 0/64} MD step = 148100 step time: 00:00:00.397429 Performance: 35.310 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 14:23:58,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148100 29620 120.02 910.31 13154 -12244 -12244 6.1317 5.7818 2.8533 95448 2024-05-08 14:24:35,740 INFO [main.py:798]
{rank 0/64} MD step = 148200 step time: 00:00:00.392381 Performance: 35.310 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-08 14:24:41,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148200 29640 120.13 902.76 13167 -12264 -12264 6.1341 5.7853 2.8539 95511 2024-05-08 14:25:18,216 INFO [main.py:798]
{rank 0/64} MD step = 148300 step time: 00:00:00.409690 Performance: 35.313 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 14:25:24,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148300 29660 118.88 699.17 13030 -12330 -12330 6.1362 5.7897 2.854 95573 2024-05-08 14:26:05,301 INFO [main.py:798]
{rank 0/64} MD step = 148400 step time: 00:00:00.365680 Performance: 35.314 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 14:26:10,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148400 29680 121.23 1137.6 13286 -12149 -12149 6.1392 5.7947 2.8566 95623 2024-05-08 14:26:49,743 INFO [main.py:798]
{rank 0/64} MD step = 148500 step time: 00:00:00.395315 Performance: 35.316 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 14:26:56,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148500 29700 120.57 627.42 13215 -12587 -12587 6.1433 5.7985 2.8576 95644 2024-05-08 14:27:33,286 INFO [main.py:798]
{rank 0/64} MD step = 148600 step time: 00:00:00.374045 Performance: 35.319 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 14:27:39,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148600 29720 120.43 901.68 13200 -12298 -12298 6.1485 5.8044 2.86 95718 2024-05-08 14:28:17,829 INFO [main.py:798]
{rank 0/64} MD step = 148700 step time: 00:00:00.419293 Performance: 35.321 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 14:28:23,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148700 29740 119.35 778.27 13081 -12303 -12303 6.1526 5.8096 2.8619 95792 2024-05-08 14:29:01,842 INFO [main.py:798]
{rank 0/64} MD step = 148800 step time: 00:00:00.387847 Performance: 35.323 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 14:29:08,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148800 29760 120.24 815 13179 -12364 -12364 6.1565 5.8145 2.8646 95830 2024-05-08 14:29:46,003 INFO [main.py:798]
{rank 0/64} MD step = 148900 step time: 00:00:00.385529 Performance: 35.326 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 14:29:51,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148900 29780 119.08 759.37 13052 -12292 -12292 6.1606 5.8179 2.8657 95894 2024-05-08 14:30:29,324 INFO [main.py:798]
{rank 0/64} MD step = 149000 step time: 00:00:00.389972 Performance: 35.328 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-08 14:30:35,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149000 29800 119.95 977.65 13147 -12169 -12169 6.1671 5.8233 2.869 95977 2024-05-08 14:31:13,198 INFO [main.py:798]
{rank 0/64} MD step = 149100 step time: 00:00:00.379959 Performance: 35.331 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:31:23,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149100 29820 121.77 960.67 13346 -12385 -12385 6.1709 5.8281 2.8704 96038 2024-05-08 14:32:00,755 INFO [main.py:798]
{rank 0/64} MD step = 149200 step time: 00:00:00.382154 Performance: 35.332 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:32:06,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149200 29840 119.9 642.72 13141 -12499 -12499 6.1733 5.8336 2.8735 96064 2024-05-08 14:32:44,072 INFO [main.py:798]
{rank 0/64} MD step = 149300 step time: 00:00:00.380246 Performance: 35.334 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:32:49,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149300 29860 121.33 871.2 13298 -12426 -12426 6.177 5.8393 2.8749 96153 2024-05-08 14:33:28,159 INFO [main.py:798]
{rank 0/64} MD step = 149400 step time: 00:00:00.418543 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:33:34,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149400 29880 122.21 1080.2 13394 -12314 -12314 6.1804 5.8428 2.8773 96206 2024-05-08 14:34:12,695 INFO [main.py:798]
{rank 0/64} MD step = 149500 step time: 00:00:00.394861 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:34:19,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149500 29900 119.54 874.9 13101 -12227 -12227 6.1837 5.8481 2.8774 96249 2024-05-08 14:34:57,029 INFO [main.py:798]
{rank 0/64} MD step = 149600 step time: 00:00:00.408937 Performance: 35.341 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:35:02,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149600 29920 122.51 1159.7 13428 -12268 -12268 6.1883 5.8537 2.8787 96310 2024-05-08 14:35:40,285 INFO [main.py:798]
{rank 0/64} MD step = 149700 step time: 00:00:00.347447 Performance: 35.344 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:35:57,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149700 29940 118.91 616.91 13033 -12416 -12416 6.1931 5.8587 2.8802 96373 2024-05-08 14:36:35,421 INFO [main.py:798]
{rank 0/64} MD step = 149800 step time: 00:00:00.391114 Performance: 35.341 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:36:47,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149800 29960 119.69 779.8 13118 -12338 -12338 6.1959 5.8618 2.8822 96453 2024-05-08 14:37:25,662 INFO [main.py:798]
{rank 0/64} MD step = 149900 step time: 00:00:00.378970 Performance: 35.340 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:37:33,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149900 29980 120.71 792.39 13230 -12437 -12437 6.2014 5.8677 2.8852 96489 2024-05-08 14:38:11,288 INFO [main.py:798]
{rank 0/64} MD step = 150000 step time: 00:00:00.383087 Performance: 35.342 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:38:20,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150000 30000 119.33 759.38 13078 -12319 -12319 6.2087 5.8721 2.8868 96532 2024-05-08 14:38:56,754 INFO [main.py:798]
{rank 0/64} MD step = 150100 step time: 00:00:00.368414 Performance: 35.343 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:39:00,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150100 30020 118.98 666.76 13040 -12373 -12373 6.212 5.8783 2.8891 96592 2024-05-08 14:39:40,394 INFO [main.py:798]
{rank 0/64} MD step = 150200 step time: 00:00:00.388269 Performance: 35.346 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:39:48,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150200 30040 121.92 935.33 13362 -12427 -12427 6.2163 5.8845 2.8902 96661 2024-05-08 14:40:26,165 INFO [main.py:798]
{rank 0/64} MD step = 150300 step time: 00:00:00.372294 Performance: 35.347 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:40:32,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150300 30060 118.75 543.95 13015 -12472 -12472 6.2203 5.8904 2.8912 96711 2024-05-08 14:41:11,898 INFO [main.py:798]
{rank 0/64} MD step = 150400 step time: 00:00:00.357777 Performance: 35.349 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:41:19,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150400 30080 119.75 629.24 13125 -12496 -12496 6.2226 5.8971 2.8933 96753 2024-05-08 14:41:58,444 INFO [main.py:798]
{rank 0/64} MD step = 150500 step time: 00:00:00.372486 Performance: 35.350 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:42:07,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150500 30100 120.4 677.59 13196 -12519 -12519 6.2269 5.9027 2.896 96830 2024-05-08 14:42:45,813 INFO [main.py:798]
{rank 0/64} MD step = 150600 step time: 00:00:00.376582 Performance: 35.351 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:42:54,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150600 30120 121.36 714.98 13301 -12586 -12586 6.2316 5.9064 2.8975 96894 2024-05-08 14:43:32,159 INFO [main.py:798]
{rank 0/64} MD step = 150700 step time: 00:00:00.377853 Performance: 35.352 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:43:41,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150700 30140 120.18 559.62 13172 -12613 -12613 6.2334 5.9093 2.9007 96915 2024-05-08 14:44:15,528 INFO [main.py:798]
{rank 0/64} MD step = 150800 step time: 00:00:00.331220 Performance: 35.354 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:45:07,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150800 30160 119.85 381.28 13136 -12755 -12755 6.2372 5.9127 2.9042 96992 2024-05-08 14:45:47,626 INFO [main.py:798]
{rank 0/64} MD step = 150900 step time: 00:00:00.369959 Performance: 35.334 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:45:54,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150900 30180 118.65 436.15 13004 -12568 -12568 6.2423 5.9172 2.9048 97081 2024-05-08 14:46:31,852 INFO [main.py:798]
{rank 0/64} MD step = 151000 step time: 00:00:00.366109 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:46:39,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151000 30200 120.75 633.81 13234 -12600 -12600 6.2493 5.9219 2.9074 97157 2024-05-08 14:47:18,598 INFO [main.py:798]
{rank 0/64} MD step = 151100 step time: 00:00:00.367583 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:47:24,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151100 30220 120.41 717.43 13197 -12480 -12480 6.2562 5.9258 2.9102 97225 2024-05-08 14:48:04,142 INFO [main.py:798]
{rank 0/64} MD step = 151200 step time: 00:00:00.401856 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:48:11,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151200 30240 119.04 491.5 13047 -12556 -12556 6.2606 5.9297 2.9128 97244 2024-05-08 14:48:50,357 INFO [main.py:798]
{rank 0/64} MD step = 151300 step time: 00:00:00.352342 Performance: 35.340 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:48:58,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151300 30260 118.86 502.31 13027 -12525 -12525 6.2647 5.9355 2.9139 97346 2024-05-08 14:49:37,435 INFO [main.py:798]
{rank 0/64} MD step = 151400 step time: 00:00:00.360156 Performance: 35.341 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:49:48,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151400 30280 122 985.4 13371 -12386 -12386 6.2713 5.9401 2.9179 97429 2024-05-08 14:50:24,319 INFO [main.py:798]
{rank 0/64} MD step = 151500 step time: 00:00:00.332367 Performance: 35.342 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:50:34,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151500 30300 119.76 734.26 13126 -12392 -12392 6.2759 5.9452 2.919 97457 2024-05-08 14:51:15,965 INFO [main.py:798]
{rank 0/64} MD step = 151600 step time: 00:00:00.353492 Performance: 35.340 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:51:21,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151600 30320 121.16 737.98 13279 -12541 -12541 6.2808 5.9492 2.9203 97525 2024-05-08 14:51:59,587 INFO [main.py:798]
{rank 0/64} MD step = 151700 step time: 00:00:00.381128 Performance: 35.343 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:52:09,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151700 30340 119.46 572.23 13093 -12521 -12521 6.2863 5.9542 2.9232 97572 2024-05-08 14:52:49,462 INFO [main.py:798]
{rank 0/64} MD step = 151800 step time: 00:00:00.383237 Performance: 35.342 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:52:56,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151800 30360 120.46 809.38 13203 -12393 -12393 6.2925 5.9599 2.9272 97637 2024-05-08 14:53:34,564 INFO [main.py:798]
{rank 0/64} MD step = 151900 step time: 00:00:00.434248 Performance: 35.344 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:53:42,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151900 30380 119.77 760.45 13127 -12366 -12366 6.2968 5.9648 2.9305 97720 2024-05-08 14:54:20,009 INFO [main.py:798]
{rank 0/64} MD step = 152000 step time: 00:00:00.379881 Performance: 35.346 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-08 14:54:26,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152000 30400 122.29 943.66 13403 -12459 -12459 6.3037 5.9685 2.9349 97747 2024-05-08 14:55:04,946 INFO [main.py:798]
{rank 0/64} MD step = 152100 step time: 00:00:00.404332 Performance: 35.348 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:55:13,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152100 30420 119.6 597.22 13108 -12511 -12511 6.31 5.9731 2.9359 97827 2024-05-08 14:55:48,049 INFO [main.py:798]
{rank 0/64} MD step = 152200 step time: 00:00:00.383810 Performance: 35.351 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:55:57,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152200 30440 118.96 652.86 13038 -12385 -12385 6.3154 5.9769 2.9377 97867 2024-05-08 14:56:35,037 INFO [main.py:798]
{rank 0/64} MD step = 152300 step time: 00:00:00.384169 Performance: 35.351 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:56:44,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152300 30460 119.86 829.85 13137 -12307 -12307 6.3195 5.9837 2.94 97913 2024-05-08 14:57:23,292 INFO [main.py:798]
{rank 0/64} MD step = 152400 step time: 00:00:00.344681 Performance: 35.352 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:57:35,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152400 30480 121.01 905.25 13263 -12357 -12357 6.325 5.9863 2.941 98000 2024-05-08 14:58:13,157 INFO [main.py:798]
{rank 0/64} MD step = 152500 step time: 00:00:00.356767 Performance: 35.351 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:58:19,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152500 30500 120.5 809.29 13207 -12397 -12397 6.3282 5.9888 2.9421 98042 2024-05-08 14:58:57,238 INFO [main.py:798]
{rank 0/64} MD step = 152600 step time: 00:00:00.372052 Performance: 35.354 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:59:03,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152600 30520 119.31 751.73 13077 -12325 -12325 6.334 5.9929 2.9443 98139 2024-05-08 14:59:41,247 INFO [main.py:798]
{rank 0/64} MD step = 152700 step time: 00:00:00.411953 Performance: 35.356 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 14:59:47,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152700 30540 120.24 668.92 13178 -12510 -12510 6.3397 5.9976 2.9457 98218 2024-05-08 15:00:27,046 INFO [main.py:798]
{rank 0/64} MD step = 152800 step time: 00:00:00.376620 Performance: 35.357 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 15:00:35,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152800 30560 121.13 907.5 13275 -12368 -12368 6.3428 6.0008 2.9473 98263 2024-05-08 15:01:13,663 INFO [main.py:798]
{rank 0/64} MD step = 152900 step time: 00:00:00.389485 Performance: 35.358 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 15:01:21,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152900 30580 120.18 743.01 13172 -12429 -12429 6.3477 6.004 2.9508 98345 2024-05-08 15:02:00,647 INFO [main.py:798]
{rank 0/64} MD step = 153000 step time: 00:00:00.365135 Performance: 35.359 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 15:02:09,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153000 30600 120.65 757.46 13223 -12466 -12466 6.3526 6.0076 2.953 98393 2024-05-08 15:02:47,056 INFO [main.py:798]
{rank 0/64} MD step = 153100 step time: 00:00:00.388047 Performance: 35.360 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 15:02:52,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153100 30620 119.12 516.59 13056 -12540 -12540 6.3583 6.0121 2.9551 98437 2024-05-08 15:03:30,745 INFO [main.py:798]
{rank 0/64} MD step = 153200 step time: 00:00:00.392590 Performance: 35.363 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-08 15:03:36,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153200 30640 119.57 623.49 13105 -12482 -12482 6.3612 6.0176 2.959 98492 2024-05-08 15:04:14,538 INFO [main.py:798]
{rank 0/64} MD step = 153300 step time: 00:00:00.391998 Performance: 35.365 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-08 15:04:23,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153300 30660 121.19 828.03 13282 -12454 -12454 6.3664 6.023 2.9599 98548 2024-05-08 15:05:00,368 INFO [main.py:798]
{rank 0/64} MD step = 153400 step time: 00:00:00.394308 Performance: 35.367 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-08 15:05:07,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153400 30680 119.52 647.07 13100 -12453 -12453 6.369 6.0265 2.9617 98613 2024-05-08 15:05:45,206 INFO [main.py:798]
{rank 0/64} MD step = 153500 step time: 00:00:00.405254 Performance: 35.369 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-08 15:05:51,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153500 30700 119.83 674.78 13134 -12459 -12459 6.3721 6.0304 2.9632 98694 2024-05-08 15:06:34,241 INFO [main.py:798]
{rank 0/64} MD step = 153600 step time: 00:00:00.390197 Performance: 35.369 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-08 15:06:41,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153600 30720 119.49 640.33 13096 -12456 -12456 6.3756 6.034 2.9649 98748 2024-05-08 15:07:17,827 INFO [main.py:798]
{rank 0/64} MD step = 153700 step time: 00:00:00.384753 Performance: 35.371 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-08 15:07:25,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153700 30740 119.84 619.06 13135 -12516 -12516 6.3811 6.0391 2.9679 98808 2024-05-08 15:08:03,095 INFO [main.py:798]
{rank 0/64} MD step = 153800 step time: 00:00:00.396890 Performance: 35.373 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-08 15:08:11,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153800 30760 119.89 540.41 13140 -12600 -12600 6.386 6.0447 2.9701 98877 2024-05-08 15:08:49,994 INFO [main.py:798]
{rank 0/64} MD step = 153900 step time: 00:00:00.397577 Performance: 35.374 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-08 15:08:56,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153900 30780 118.56 551.95 12995 -12443 -12443 6.3912 6.0494 2.9729 98939 2024-05-08 15:09:37,346 INFO [main.py:798]
{rank 0/64} MD step = 154000 step time: 00:00:00.399875 Performance: 35.374 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-08 15:09:44,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154000 30800 118.38 555.66 12975 -12419 -12419 6.3951 6.0559 2.9745 99020 2024-05-08 15:10:24,636 INFO [main.py:798]
{rank 0/64} MD step = 154100 step time: 00:00:00.423406 Performance: 35.375 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-08 15:10:29,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154100 30820 119.41 514.89 13087 -12572 -12572 6.3979 6.0594 2.9757 99065 2024-05-08 15:11:10,116 INFO [main.py:798]
{rank 0/64} MD step = 154200 step time: 00:00:00.383991 Performance: 35.377 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-08 15:11:16,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154200 30840 120.38 819.68 13194 -12374 -12374 6.402 6.0638 2.9791 99165 2024-05-08 15:11:53,873 INFO [main.py:798]
{rank 0/64} MD step = 154300 step time: 00:00:00.413560 Performance: 35.379 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-08 15:11:58,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154300 30860 116.96 332.32 12819 -12486 -12486 6.4065 6.069 2.9829 99201 2024-05-08 15:12:37,206 INFO [main.py:798]
{rank 0/64} MD step = 154400 step time: 00:00:00.375304 Performance: 35.382 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-08 15:12:42,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154400 30880 121.28 922.91 13292 -12369 -12369 6.4114 6.0747 2.9859 99258 2024-05-08 15:13:20,185 INFO [main.py:798]
{rank 0/64} MD step = 154500 step time: 00:00:00.371210 Performance: 35.384 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-08 15:13:25,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154500 30900 120.27 704.84 13182 -12477 -12477 6.416 6.0803 2.9881 99303 2024-05-08 15:14:04,288 INFO [main.py:798]
{rank 0/64} MD step = 154600 step time: 00:00:00.338981 Performance: 35.387 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-08 15:14:11,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154600 30920 120.16 371.39 13170 -12799 -12799 6.422 6.0856 2.9879 99330 2024-05-08 15:14:49,284 INFO [main.py:798]
{rank 0/64} MD step = 154700 step time: 00:00:00.372799 Performance: 35.388 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-08 15:14:54,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154700 30940 121.23 828.77 13287 -12458 -12458 6.4259 6.0913 2.9891 99421 2024-05-08 15:15:30,839 INFO [main.py:798]
{rank 0/64} MD step = 154800 step time: 00:00:00.382476 Performance: 35.392 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-08 15:15:37,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154800 30960 119.22 537.74 13066 -12529 -12529 6.4312 6.0965 2.9917 99478 2024-05-08 15:16:16,815 INFO [main.py:798]
{rank 0/64} MD step = 154900 step time: 00:00:00.348640 Performance: 35.393 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-08 15:16:22,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154900 30980 120.1 645.06 13163 -12518 -12518 6.4362 6.104 2.9947 99556 2024-05-08 15:17:01,101 INFO [main.py:798]
{rank 0/64} MD step = 155000 step time: 00:00:00.384092 Performance: 35.395 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-08 15:17:06,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155000 31000 121.23 695.05 13287 -12592 -12592 6.4399 6.1095 2.9973 99590 2024-05-08 15:17:45,093 INFO [main.py:798]
{rank 0/64} MD step = 155100 step time: 00:00:00.401791 Performance: 35.397 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-08 15:17:51,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155100 31020 119.13 451.8 13057 -12605 -12605 6.443 6.1145 2.9988 99647 2024-05-08 15:18:29,682 INFO [main.py:798]
{rank 0/64} MD step = 155200 step time: 00:00:00.442813 Performance: 35.399 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-08 15:18:36,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155200 31040 119.35 358.07 13080 -12722 -12722 6.4482 6.1191 2.999 99727 2024-05-08 15:19:15,024 INFO [main.py:798]
{rank 0/64} MD step = 155300 step time: 00:00:00.410736 Performance: 35.401 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-08 15:19:21,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155300 31060 118.81 320.94 13022 -12701 -12701 6.4514 6.1223 3.0001 99788 2024-05-08 15:20:01,119 INFO [main.py:798]
{rank 0/64} MD step = 155400 step time: 00:00:00.415650 Performance: 35.402 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-08 15:20:07,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155400 31080 119.5 479.51 13097 -12617 -12617 6.4575 6.1274 3.0013 99851 2024-05-08 15:20:46,601 INFO [main.py:798]
{rank 0/64} MD step = 155500 step time: 00:00:00.402582 Performance: 35.404 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-08 15:20:53,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155500 31100 119.84 663.82 13135 -12471 -12471 6.4623 6.1305 3.0031 99919 2024-05-08 15:21:31,529 INFO [main.py:798]
{rank 0/64} MD step = 155600 step time: 00:00:00.411828 Performance: 35.406 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-08 15:21:37,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155600 31120 120.16 501.74 13170 -12668 -12668 6.4675 6.1355 3.0052 99977 2024-05-08 15:22:16,431 INFO [main.py:798]
{rank 0/64} MD step = 155700 step time: 00:00:00.396572 Performance: 35.408 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-08 15:22:25,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155700 31140 122.14 928.7 13386 -12458 -12458 6.473 6.1386 3.0045 1.0003e+05 2024-05-08 15:23:03,169 INFO [main.py:798]
{rank 0/64} MD step = 155800 step time: 00:00:00.391301 Performance: 35.408 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-08 15:23:09,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155800 31160 117.16 393.98 12841 -12447 -12447 6.4791 6.1459 3.0067 1.0008e+05 2024-05-08 15:23:47,094 INFO [main.py:798]
{rank 0/64} MD step = 155900 step time: 00:00:00.377055 Performance: 35.411 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-08 15:23:54,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155900 31180 119.92 680.76 13143 -12462 -12462 6.485 6.1503 3.0098 1.0016e+05 2024-05-08 15:24:33,180 INFO [main.py:798]
{rank 0/64} MD step = 156000 step time: 00:00:00.411792 Performance: 35.412 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-08 15:24:41,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156000 31200 120.65 652.92 13224 -12571 -12571 6.4883 6.1553 3.0135 1.0021e+05 2024-05-08 15:25:19,047 INFO [main.py:798]
{rank 0/64} MD step = 156100 step time: 00:00:00.391103 Performance: 35.413 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-08 15:25:27,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156100 31220 118 408.09 12933 -12524 -12524 6.4929 6.159 3.014 1.0027e+05 2024-05-08 15:26:05,991 INFO [main.py:798]
{rank 0/64} MD step = 156200 step time: 00:00:00.399524 Performance: 35.414 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-08 15:26:11,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156200 31240 118.98 525.83 13040 -12515 -12515 6.4974 6.1647 3.0163 1.0034e+05 2024-05-08 15:26:51,603 INFO [main.py:798]
{rank 0/64} MD step = 156300 step time: 00:00:00.388038 Performance: 35.416 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-08 15:26:57,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156300 31260 121.64 898.86 13332 -12433 -12433 6.5016 6.1702 3.0186 1.0042e+05 2024-05-08 15:27:36,035 INFO [main.py:798]
{rank 0/64} MD step = 156400 step time: 00:00:00.346693 Performance: 35.418 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-08 15:27:45,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156400 31280 120.07 805.54 13160 -12355 -12355 6.5057 6.1759 3.0203 1.0046e+05 2024-05-08 15:28:24,249 INFO [main.py:798]
{rank 0/64} MD step = 156500 step time: 00:00:00.379810 Performance: 35.418 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-08 15:28:32,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156500 31300 120.75 992.14 13235 -12242 -12242 6.5104 6.1801 3.0235 1.0051e+05 2024-05-08 15:29:10,956 INFO [main.py:798]
{rank 0/64} MD step = 156600 step time: 00:00:00.373322 Performance: 35.419 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-08 15:29:19,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156600 31320 118.66 653.07 13005 -12352 -12352 6.5136 6.185 3.0259 1.0058e+05 2024-05-08 15:29:57,589 INFO [main.py:798]
{rank 0/64} MD step = 156700 step time: 00:00:00.371479 Performance: 35.420 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-08 15:30:09,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156700 31340 117.1 565.37 12834 -12268 -12268 6.516 6.1909 3.0297 1.0064e+05 2024-05-08 15:30:47,088 INFO [main.py:798]
{rank 0/64} MD step = 156800 step time: 00:00:00.381765 Performance: 35.420 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-08 15:30:58,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156800 31360 119.3 735.1 13075 -12340 -12340 6.5202 6.1951 3.0318 1.0069e+05 2024-05-08 15:31:36,337 INFO [main.py:798]
{rank 0/64} MD step = 156900 step time: 00:00:00.387869 Performance: 35.419 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-08 15:31:42,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156900 31380 118.91 985.13 13033 -12048 -12048 6.5241 6.1998 3.0325 1.0075e+05 2024-05-08 15:32:24,747 INFO [main.py:798]
{rank 0/64} MD step = 157000 step time: 00:00:00.367593 Performance: 35.420 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-08 15:32:32,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157000 31400 119.63 744.97 13111 -12366 -12366 6.5294 6.2056 3.0354 1.0084e+05 2024-05-08 15:33:09,633 INFO [main.py:798]
{rank 0/64} MD step = 157100 step time: 00:00:00.386444 Performance: 35.421 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-08 15:33:16,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157100 31420 118.21 555.31 12956 -12401 -12401 6.5346 6.2101 3.0363 1.0091e+05 2024-05-08 15:33:54,708 INFO [main.py:798]
{rank 0/64} MD step = 157200 step time: 00:00:00.385778 Performance: 35.423 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-08 15:33:59,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157200 31440 121.06 858.96 13269 -12410 -12410 6.5392 6.2149 3.0388 1.0098e+05 2024-05-08 15:34:38,175 INFO [main.py:798]
{rank 0/64} MD step = 157300 step time: 00:00:00.416924 Performance: 35.426 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-08 15:34:46,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157300 31460 120.98 814.06 13260 -12446 -12446 6.5444 6.221 3.0433 1.0105e+05 2024-05-08 15:35:24,343 INFO [main.py:798]
{rank 0/64} MD step = 157400 step time: 00:00:00.395068 Performance: 35.427 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-08 15:35:30,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157400 31480 121.04 892.92 13266 -12373 -12373 6.5489 6.2256 3.0454 1.0112e+05 2024-05-08 15:36:08,483 INFO [main.py:798]
{rank 0/64} MD step = 157500 step time: 00:00:00.394285 Performance: 35.429 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-08 15:36:18,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157500 31500 118.21 549.05 12956 -12406 -12406 6.5532 6.2302 3.0479 1.0118e+05 2024-05-08 15:36:57,361 INFO [main.py:798]
{rank 0/64} MD step = 157600 step time: 00:00:00.445264 Performance: 35.429 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-08 15:37:03,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157600 31520 119.49 496.13 13096 -12600 -12600 6.559 6.2362 3.0489 1.0122e+05 2024-05-08 15:37:41,253 INFO [main.py:798]
{rank 0/64} MD step = 157700 step time: 00:00:00.392264 Performance: 35.431 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-08 15:37:49,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157700 31540 118.93 462.95 13035 -12572 -12572 6.5633 6.2404 3.0512 1.0128e+05 2024-05-08 15:38:26,900 INFO [main.py:798]
{rank 0/64} MD step = 157800 step time: 00:00:00.404059 Performance: 35.433 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-08 15:38:31,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157800 31560 120.46 737.56 13203 -12465 -12465 6.5688 6.2454 3.053 1.0135e+05 2024-05-08 15:39:11,239 INFO [main.py:798]
{rank 0/64} MD step = 157900 step time: 00:00:00.395136 Performance: 35.435 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:39:18,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157900 31580 117.01 293.41 12824 -12531 -12531 6.5735 6.2495 3.0544 1.0142e+05 2024-05-08 15:40:02,955 INFO [main.py:798]
{rank 0/64} MD step = 158000 step time: 00:00:00.355488 Performance: 35.433 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:40:11,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158000 31600 119.24 360.03 13069 -12709 -12709 6.5783 6.2542 3.0565 1.0145e+05 2024-05-08 15:40:49,642 INFO [main.py:798]
{rank 0/64} MD step = 158100 step time: 00:00:00.379782 Performance: 35.434 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:40:58,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158100 31620 121.7 1027 13338 -12311 -12311 6.5834 6.2588 3.0608 1.015e+05 2024-05-08 15:41:37,869 INFO [main.py:798]
{rank 0/64} MD step = 158200 step time: 00:00:00.378033 Performance: 35.434 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:41:45,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158200 31640 120.94 906.22 13255 -12349 -12349 6.5884 6.2638 3.0617 1.0157e+05 2024-05-08 15:42:22,925 INFO [main.py:798]
{rank 0/64} MD step = 158300 step time: 00:00:00.369372 Performance: 35.436 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:42:30,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158300 31660 119.92 692.5 13144 -12451 -12451 6.5929 6.2668 3.063 1.0164e+05 2024-05-08 15:43:07,407 INFO [main.py:798]
{rank 0/64} MD step = 158400 step time: 00:00:00.359011 Performance: 35.438 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:43:13,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158400 31680 119.23 657.99 13068 -12410 -12410 6.5985 6.2713 3.0664 1.0172e+05 2024-05-08 15:43:51,448 INFO [main.py:798]
{rank 0/64} MD step = 158500 step time: 00:00:00.334982 Performance: 35.440 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:43:58,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158500 31700 119.93 629.64 13145 -12515 -12515 6.6032 6.2755 3.0667 1.0176e+05 2024-05-08 15:44:36,497 INFO [main.py:798]
{rank 0/64} MD step = 158600 step time: 00:00:00.352319 Performance: 35.442 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:44:42,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158600 31720 119.41 787.33 13087 -12300 -12300 6.608 6.2803 3.0675 1.0183e+05 2024-05-08 15:45:22,579 INFO [main.py:798]
{rank 0/64} MD step = 158700 step time: 00:00:00.339391 Performance: 35.443 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:45:30,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158700 31740 122.36 1123 13411 -12288 -12288 6.6124 6.2852 3.069 1.0187e+05 2024-05-08 15:46:08,960 INFO [main.py:798]
{rank 0/64} MD step = 158800 step time: 00:00:00.371396 Performance: 35.444 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:46:14,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158800 31760 120.23 814.38 13177 -12363 -12363 6.6169 6.2898 3.072 1.0194e+05 2024-05-08 15:46:53,141 INFO [main.py:798]
{rank 0/64} MD step = 158900 step time: 00:00:00.385236 Performance: 35.446 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:47:01,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158900 31780 118.58 608.66 12997 -12388 -12388 6.6225 6.2946 3.074 1.0198e+05 2024-05-08 15:47:39,824 INFO [main.py:798]
{rank 0/64} MD step = 159000 step time: 00:00:00.375809 Performance: 35.447 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:47:46,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159000 31800 119.55 782.73 13103 -12320 -12320 6.628 6.3003 3.0756 1.0207e+05 2024-05-08 15:48:24,028 INFO [main.py:798]
{rank 0/64} MD step = 159100 step time: 00:00:00.378972 Performance: 35.449 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:48:37,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159100 31820 119.59 773.45 13107 -12334 -12334 6.6355 6.305 3.0772 1.0211e+05 2024-05-08 15:49:15,624 INFO [main.py:798]
{rank 0/64} MD step = 159200 step time: 00:00:00.365097 Performance: 35.448 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:49:23,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159200 31840 119.12 733.69 13055 -12322 -12322 6.6421 6.3087 3.0804 1.0217e+05 2024-05-08 15:50:00,162 INFO [main.py:798]
{rank 0/64} MD step = 159300 step time: 00:00:00.367069 Performance: 35.450 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 15:50:07,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159300 31860 119.74 665.97 13124 -12458 -12458 6.6447 6.3128 3.0837 1.0222e+05 2024-05-08 15:50:49,103 INFO [main.py:798]
{rank 0/64} MD step = 159400 step time: 00:00:00.383358 Performance: 35.450 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-08 15:51:00,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159400 31880 120.19 776.2 13172 -12396 -12396 6.6502 6.3176 3.0861 1.0228e+05 2024-05-08 15:51:37,553 INFO [main.py:798]
{rank 0/64} MD step = 159500 step time: 00:00:00.408076 Performance: 35.450 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 15:51:46,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159500 31900 118.87 670.84 13029 -12358 -12358 6.6555 6.3213 3.0878 1.0234e+05 2024-05-08 15:52:25,495 INFO [main.py:798]
{rank 0/64} MD step = 159600 step time: 00:00:00.366227 Performance: 35.450 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 15:52:32,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159600 31920 121.64 925.96 13332 -12406 -12406 6.66 6.3261 3.0916 1.0241e+05 2024-05-08 15:53:10,402 INFO [main.py:798]
{rank 0/64} MD step = 159700 step time: 00:00:00.380365 Performance: 35.452 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 15:53:17,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159700 31940 119.73 779.53 13123 -12343 -12343 6.6644 6.3301 3.0953 1.0245e+05 2024-05-08 15:53:54,708 INFO [main.py:798]
{rank 0/64} MD step = 159800 step time: 00:00:00.403634 Performance: 35.454 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 15:54:00,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159800 31960 120.91 875.4 13251 -12376 -12376 6.6686 6.3349 3.0991 1.0252e+05 2024-05-08 15:54:38,338 INFO [main.py:798]
{rank 0/64} MD step = 159900 step time: 00:00:00.392994 Performance: 35.457 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 15:54:45,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159900 31980 118.34 716.7 12970 -12253 -12253 6.6735 6.3394 3.1005 1.0259e+05 2024-05-08 15:55:24,645 INFO [main.py:798]
{rank 0/64} MD step = 160000 step time: 00:00:00.378919 Performance: 35.458 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 15:55:31,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160000 32000 121.09 968.28 13272 -12304 -12304 6.6792 6.3439 3.1019 1.0266e+05 2024-05-08 15:56:09,738 INFO [main.py:798]
{rank 0/64} MD step = 160100 step time: 00:00:00.359755 Performance: 35.459 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 15:56:25,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160100 32020 119.37 929.71 13083 -12154 -12154 6.684 6.3479 3.1056 1.0273e+05 2024-05-08 15:57:05,782 INFO [main.py:798]
{rank 0/64} MD step = 160200 step time: 00:00:00.377802 Performance: 35.456 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 15:57:16,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160200 32040 120.91 977.49 13251 -12274 -12274 6.6884 6.3498 3.1055 1.0278e+05 2024-05-08 15:57:53,841 INFO [main.py:798]
{rank 0/64} MD step = 160300 step time: 00:00:00.381000 Performance: 35.456 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 15:58:07,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160300 32060 119.03 854.03 13046 -12192 -12192 6.6946 6.3567 3.1068 1.0284e+05 2024-05-08 15:58:45,461 INFO [main.py:798]
{rank 0/64} MD step = 160400 step time: 00:00:00.359970 Performance: 35.455 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 15:58:53,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160400 32080 119.6 923.7 13108 -12185 -12185 6.6985 6.3621 3.1096 1.0289e+05 2024-05-08 15:59:34,007 INFO [main.py:798]
{rank 0/64} MD step = 160500 step time: 00:00:00.397265 Performance: 35.455 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 15:59:40,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160500 32100 119.04 881.64 13046 -12165 -12165 6.701 6.3666 3.1106 1.0298e+05 2024-05-08 16:00:19,981 INFO [main.py:798]
{rank 0/64} MD step = 160600 step time: 00:00:00.374493 Performance: 35.456 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 16:00:30,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160600 32120 119.91 863.32 13143 -12279 -12279 6.7045 6.3712 3.1112 1.03e+05 2024-05-08 16:01:10,039 INFO [main.py:798]
{rank 0/64} MD step = 160700 step time: 00:00:00.419858 Performance: 35.456 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 16:01:18,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160700 32140 119.07 739.13 13050 -12311 -12311 6.7083 6.3765 3.1144 1.0306e+05 2024-05-08 16:01:57,059 INFO [main.py:798]
{rank 0/64} MD step = 160800 step time: 00:00:00.428680 Performance: 35.456 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 16:02:02,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160800 32160 120.05 1003.8 13158 -12154 -12154 6.7117 6.3814 3.1167 1.0315e+05 2024-05-08 16:02:40,992 INFO [main.py:798]
{rank 0/64} MD step = 160900 step time: 00:00:00.380417 Performance: 35.459 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 16:02:48,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160900 32180 119.45 1226.5 13092 -11866 -11866 6.7165 6.3876 3.117 1.0319e+05 2024-05-08 16:03:25,558 INFO [main.py:798]
{rank 0/64} MD step = 161000 step time: 00:00:00.381110 Performance: 35.461 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 16:03:41,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161000 32200 119.99 1134.8 13151 -12016 -12016 6.7196 6.3918 3.1202 1.0327e+05 2024-05-08 16:04:19,913 INFO [main.py:798]
{rank 0/64} MD step = 161100 step time: 00:00:00.390228 Performance: 35.458 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 16:04:26,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161100 32220 120.45 1162.8 13202 -12039 -12039 6.7237 6.3957 3.1228 1.0329e+05 2024-05-08 16:05:04,592 INFO [main.py:798]
{rank 0/64} MD step = 161200 step time: 00:00:00.382406 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 16:05:10,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161200 32240 120.88 1184.5 13249 -12064 -12064 6.7295 6.3997 3.1236 1.0337e+05 2024-05-08 16:05:49,697 INFO [main.py:798]
{rank 0/64} MD step = 161300 step time: 00:00:00.356025 Performance: 35.461 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 16:05:56,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161300 32260 119.48 969.5 13095 -12126 -12126 6.7324 6.4066 3.1252 1.0341e+05 2024-05-08 16:06:35,687 INFO [main.py:798]
{rank 0/64} MD step = 161400 step time: 00:00:00.389860 Performance: 35.463 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 16:06:41,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161400 32280 118.68 877.52 13008 -12130 -12130 6.7357 6.4116 3.1258 1.0349e+05 2024-05-08 16:07:20,108 INFO [main.py:798]
{rank 0/64} MD step = 161500 step time: 00:00:00.394512 Performance: 35.465 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 16:07:24,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161500 32300 121.41 1058.4 13307 -12248 -12248 6.7389 6.4164 3.1291 1.0354e+05 2024-05-08 16:08:02,577 INFO [main.py:798]
{rank 0/64} MD step = 161600 step time: 00:00:00.385006 Performance: 35.467 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:08:09,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161600 32320 120.47 1002.8 13204 -12201 -12201 6.7427 6.4206 3.1311 1.0358e+05 2024-05-08 16:08:46,956 INFO [main.py:798]
{rank 0/64} MD step = 161700 step time: 00:00:00.387610 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:08:57,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161700 32340 120.03 1152.3 13156 -12003 -12003 6.7463 6.4256 3.1349 1.0361e+05 2024-05-08 16:09:33,603 INFO [main.py:798]
{rank 0/64} MD step = 161800 step time: 00:00:00.415065 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:09:42,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161800 32360 121 1136.8 13262 -12125 -12125 6.7504 6.4306 3.1381 1.0366e+05 2024-05-08 16:10:20,017 INFO [main.py:798]
{rank 0/64} MD step = 161900 step time: 00:00:00.354557 Performance: 35.471 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:10:26,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161900 32380 119.52 962.51 13100 -12138 -12138 6.7529 6.4345 3.1413 1.0373e+05 2024-05-08 16:11:04,133 INFO [main.py:798]
{rank 0/64} MD step = 162000 step time: 00:00:00.354547 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:11:11,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162000 32400 118.99 1018.8 13041 -12022 -12022 6.7578 6.4389 3.1414 1.0378e+05 2024-05-08 16:11:50,947 INFO [main.py:798]
{rank 0/64} MD step = 162100 step time: 00:00:00.373616 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:11:57,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162100 32420 119.18 867.85 13062 -12194 -12194 6.7619 6.4424 3.142 1.0385e+05 2024-05-08 16:12:36,421 INFO [main.py:798]
{rank 0/64} MD step = 162200 step time: 00:00:00.382694 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:12:42,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162200 32440 120.34 923.05 13189 -12266 -12266 6.7661 6.4463 3.1459 1.0387e+05 2024-05-08 16:13:21,157 INFO [main.py:798]
{rank 0/64} MD step = 162300 step time: 00:00:00.395420 Performance: 35.478 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:13:28,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162300 32460 120.68 1254 13227 -11973 -11973 6.7696 6.4523 3.1496 1.0399e+05 2024-05-08 16:14:07,473 INFO [main.py:798]
{rank 0/64} MD step = 162400 step time: 00:00:00.390736 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:14:14,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162400 32480 118.66 992.48 13005 -12013 -12013 6.7747 6.4563 3.1532 1.0401e+05 2024-05-08 16:14:54,310 INFO [main.py:798]
{rank 0/64} MD step = 162500 step time: 00:00:00.442226 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:15:03,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162500 32500 119.7 861.07 13119 -12258 -12258 6.7808 6.4621 3.1555 1.0405e+05 2024-05-08 16:15:43,541 INFO [main.py:798]
{rank 0/64} MD step = 162600 step time: 00:00:00.378263 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:15:49,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162600 32520 119.46 811.9 13093 -12281 -12281 6.7848 6.4674 3.1593 1.0409e+05 2024-05-08 16:16:26,430 INFO [main.py:798]
{rank 0/64} MD step = 162700 step time: 00:00:00.372777 Performance: 35.482 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:17:12,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162700 32540 119.48 788.08 13095 -12307 -12307 6.7904 6.4717 3.1604 1.0418e+05 2024-05-08 16:17:50,256 INFO [main.py:798]
{rank 0/64} MD step = 162800 step time: 00:00:00.383565 Performance: 35.466 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 16:17:59,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162800 32560 120.44 918.42 13201 -12282 -12282 6.7933 6.4741 3.1623 1.0424e+05 2024-05-08 16:18:36,725 INFO [main.py:798]
{rank 0/64} MD step = 162900 step time: 00:00:00.394132 Performance: 35.467 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-08 16:18:43,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162900 32580 121.04 1085.5 13266 -12180 -12180 6.7992 6.4789 3.1636 1.0431e+05 2024-05-08 16:19:19,803 INFO [main.py:798]
{rank 0/64} MD step = 163000 step time: 00:00:00.393798 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:19:32,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163000 32600 118.95 943.31 13037 -12094 -12094 6.8027 6.4822 3.1669 1.0438e+05 2024-05-08 16:20:11,335 INFO [main.py:798]
{rank 0/64} MD step = 163100 step time: 00:00:00.388360 Performance: 35.468 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:20:17,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163100 32620 119.19 885.92 13063 -12177 -12177 6.8075 6.4845 3.1702 1.0444e+05 2024-05-08 16:20:55,755 INFO [main.py:798]
{rank 0/64} MD step = 163200 step time: 00:00:00.410888 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:21:02,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163200 32640 120.24 923.42 13178 -12255 -12255 6.8109 6.4907 3.1711 1.0447e+05 2024-05-08 16:21:40,664 INFO [main.py:798]
{rank 0/64} MD step = 163300 step time: 00:00:00.402711 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:21:49,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163300 32660 122.07 1265.7 13379 -12114 -12114 6.8162 6.4954 3.1713 1.0454e+05 2024-05-08 16:22:26,163 INFO [main.py:798]
{rank 0/64} MD step = 163400 step time: 00:00:00.347135 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:22:31,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163400 32680 120.95 1099.1 13257 -12157 -12157 6.8212 6.4997 3.1732 1.0458e+05 2024-05-08 16:23:10,562 INFO [main.py:798]
{rank 0/64} MD step = 163500 step time: 00:00:00.343671 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:23:17,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163500 32700 119.33 927.32 13078 -12151 -12151 6.8258 6.5026 3.1749 1.0467e+05 2024-05-08 16:23:56,321 INFO [main.py:798]
{rank 0/64} MD step = 163600 step time: 00:00:00.384012 Performance: 35.477 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:24:10,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163600 32720 119.86 968.84 13137 -12168 -12168 6.8319 6.5072 3.1771 1.047e+05 2024-05-08 16:24:48,293 INFO [main.py:798]
{rank 0/64} MD step = 163700 step time: 00:00:00.360175 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:24:55,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163700 32740 120.83 1114.8 13243 -12128 -12128 6.8355 6.5111 3.1794 1.0475e+05 2024-05-08 16:25:36,091 INFO [main.py:798]
{rank 0/64} MD step = 163800 step time: 00:00:00.355748 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-08 16:25:42,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163800 32760 121.65 1214.5 13333 -12118 -12118 6.8411 6.5152 3.1806 1.048e+05 2024-05-08 16:26:20,667 INFO [main.py:798]
{rank 0/64} MD step = 163900 step time: 00:00:00.398953 Performance: 35.477 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:26:27,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163900 32780 120.12 898.88 13165 -12267 -12267 6.8482 6.519 3.1846 1.0483e+05 2024-05-08 16:27:07,528 INFO [main.py:798]
{rank 0/64} MD step = 164000 step time: 00:00:00.399795 Performance: 35.478 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:27:13,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164000 32800 119.52 952.79 13100 -12147 -12147 6.8535 6.5211 3.1857 1.049e+05 2024-05-08 16:27:50,921 INFO [main.py:798]
{rank 0/64} MD step = 164100 step time: 00:00:00.387344 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:28:09,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164100 32820 120.66 1085.6 13224 -12139 -12139 6.8581 6.5265 3.1868 1.0496e+05 2024-05-08 16:28:47,051 INFO [main.py:798]
{rank 0/64} MD step = 164200 step time: 00:00:00.389009 Performance: 35.477 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:28:52,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164200 32840 120.93 960.34 13254 -12294 -12294 6.8625 6.5296 3.1891 1.05e+05 2024-05-08 16:29:31,288 INFO [main.py:798]
{rank 0/64} MD step = 164300 step time: 00:00:00.385115 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:29:40,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164300 32860 120.08 785.46 13161 -12375 -12375 6.8669 6.534 3.1916 1.0506e+05 2024-05-08 16:30:19,276 INFO [main.py:798]
{rank 0/64} MD step = 164400 step time: 00:00:00.386764 Performance: 35.480 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:30:26,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164400 32880 121.03 906.66 13265 -12358 -12358 6.8723 6.5363 3.1937 1.0512e+05 2024-05-08 16:31:02,856 INFO [main.py:798]
{rank 0/64} MD step = 164500 step time: 00:00:00.372549 Performance: 35.482 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:31:11,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164500 32900 119.92 880.91 13144 -12263 -12263 6.8789 6.5393 3.197 1.0522e+05 2024-05-08 16:31:48,364 INFO [main.py:798]
{rank 0/64} MD step = 164600 step time: 00:00:00.407085 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:31:57,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164600 32920 117.79 483.13 12910 -12427 -12427 6.8834 6.5436 3.1997 1.0527e+05 2024-05-08 16:32:35,967 INFO [main.py:798]
{rank 0/64} MD step = 164700 step time: 00:00:00.392650 Performance: 35.484 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-08 16:32:42,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164700 32940 121.34 1054.7 13299 -12244 -12244 6.887 6.5496 3.2031 1.0533e+05 2024-05-08 16:33:21,754 INFO [main.py:798]
{rank 0/64} MD step = 164800 step time: 00:00:00.381361 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-08 16:33:28,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164800 32960 119.59 902.03 13107 -12205 -12205 6.893 6.5542 3.2067 1.054e+05 2024-05-08 16:34:10,899 INFO [main.py:798]
{rank 0/64} MD step = 164900 step time: 00:00:00.399237 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-08 16:34:17,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164900 32980 120.99 953.83 13261 -12307 -12307 6.8978 6.5588 3.2096 1.0545e+05 2024-05-08 16:34:55,911 INFO [main.py:798]
{rank 0/64} MD step = 165000 step time: 00:00:00.400925 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-08 16:35:02,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165000 33000 119.5 813.83 13098 -12284 -12284 6.9032 6.561 3.2111 1.0552e+05 2024-05-08 16:35:39,931 INFO [main.py:798]
{rank 0/64} MD step = 165100 step time: 00:00:00.369427 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-08 16:35:47,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165100 33020 118.84 866.52 13025 -12158 -12158 6.912 6.5658 3.2121 1.056e+05 2024-05-08 16:36:25,041 INFO [main.py:798]
{rank 0/64} MD step = 165200 step time: 00:00:00.402346 Performance: 35.490 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-08 16:36:30,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165200 33040 120.16 980.93 13170 -12189 -12189 6.9162 6.5704 3.212 1.0563e+05 2024-05-08 16:37:09,454 INFO [main.py:798]
{rank 0/64} MD step = 165300 step time: 00:00:00.373675 Performance: 35.492 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-08 16:37:16,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165300 33060 119.68 1081.3 13117 -12036 -12036 6.9214 6.5736 3.2148 1.057e+05 2024-05-08 16:37:54,911 INFO [main.py:798]
{rank 0/64} MD step = 165400 step time: 00:00:00.424247 Performance: 35.493 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-08 16:38:01,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165400 33080 121.34 1072 13299 -12227 -12227 6.9262 6.5779 3.2156 1.0572e+05 2024-05-08 16:38:38,375 INFO [main.py:798]
{rank 0/64} MD step = 165500 step time: 00:00:00.389797 Performance: 35.496 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-08 16:38:45,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165500 33100 118.47 992.03 12985 -11993 -11993 6.9303 6.5832 3.2164 1.0581e+05 2024-05-08 16:39:22,094 INFO [main.py:798]
{rank 0/64} MD step = 165600 step time: 00:00:00.382283 Performance: 35.498 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-08 16:39:28,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165600 33120 120.55 1098 13213 -12115 -12115 6.937 6.586 3.2179 1.0583e+05 2024-05-08 16:40:07,980 INFO [main.py:798]
{rank 0/64} MD step = 165700 step time: 00:00:00.397872 Performance: 35.499 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-08 16:40:15,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165700 33140 119.39 961.31 13086 -12124 -12124 6.9414 6.5885 3.221 1.0589e+05 2024-05-08 16:40:53,735 INFO [main.py:798]
{rank 0/64} MD step = 165800 step time: 00:00:00.369353 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-08 16:41:00,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165800 33160 121.27 1158.3 13291 -12133 -12133 6.9464 6.5908 3.2226 1.0593e+05 2024-05-08 16:41:39,316 INFO [main.py:798]
{rank 0/64} MD step = 165900 step time: 00:00:00.406686 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:41:46,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165900 33180 117.38 783.65 12865 -12081 -12081 6.9505 6.5955 3.2249 1.06e+05 2024-05-08 16:42:23,492 INFO [main.py:798]
{rank 0/64} MD step = 166000 step time: 00:00:00.384462 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:42:29,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166000 33200 117.86 756.05 12918 -12162 -12162 6.9562 6.5993 3.227 1.0606e+05 2024-05-08 16:43:08,611 INFO [main.py:798]
{rank 0/64} MD step = 166100 step time: 00:00:00.383965 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:43:17,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166100 33220 119.47 965.29 13094 -12128 -12128 6.96 6.6059 3.2289 1.0611e+05 2024-05-08 16:43:54,496 INFO [main.py:798]
{rank 0/64} MD step = 166200 step time: 00:00:00.376696 Performance: 35.507 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:44:02,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166200 33240 120.16 1086.7 13170 -12083 -12083 6.9638 6.6099 3.2298 1.0618e+05 2024-05-08 16:44:43,783 INFO [main.py:798]
{rank 0/64} MD step = 166300 step time: 00:00:00.388207 Performance: 35.506 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:44:51,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166300 33260 119.92 863.99 13143 -12279 -12279 6.9699 6.6132 3.2291 1.0622e+05 2024-05-08 16:45:28,380 INFO [main.py:798]
{rank 0/64} MD step = 166400 step time: 00:00:00.361056 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:45:35,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166400 33280 122.22 1254 13395 -12141 -12141 6.9747 6.6165 3.2296 1.0629e+05 2024-05-08 16:46:15,570 INFO [main.py:798]
{rank 0/64} MD step = 166500 step time: 00:00:00.349709 Performance: 35.509 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:46:22,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166500 33300 120.02 1051.2 13155 -12103 -12103 6.9784 6.619 3.2327 1.0633e+05 2024-05-08 16:47:00,765 INFO [main.py:798]
{rank 0/64} MD step = 166600 step time: 00:00:00.365722 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:47:08,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166600 33320 119.23 1018.9 13067 -12048 -12048 6.9835 6.6232 3.2354 1.0641e+05 2024-05-08 16:47:46,480 INFO [main.py:798]
{rank 0/64} MD step = 166700 step time: 00:00:00.388108 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:47:52,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166700 33340 120.47 1022.4 13203 -12181 -12181 6.9872 6.6269 3.2367 1.0647e+05 2024-05-08 16:48:34,635 INFO [main.py:798]
{rank 0/64} MD step = 166800 step time: 00:00:00.384431 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:48:41,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166800 33360 120.27 1113.1 13182 -12069 -12069 6.9922 6.6304 3.2397 1.0657e+05 2024-05-08 16:49:19,835 INFO [main.py:798]
{rank 0/64} MD step = 166900 step time: 00:00:00.362746 Performance: 35.513 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:49:27,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166900 33380 119.37 988.69 13083 -12095 -12095 6.9955 6.6341 3.2403 1.0661e+05 2024-05-08 16:50:05,882 INFO [main.py:798]
{rank 0/64} MD step = 167000 step time: 00:00:00.374899 Performance: 35.514 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:50:12,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167000 33400 120.02 1167 13155 -11988 -11988 7.0001 6.6384 3.2411 1.0665e+05 2024-05-08 16:50:50,962 INFO [main.py:798]
{rank 0/64} MD step = 167100 step time: 00:00:00.367171 Performance: 35.516 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:50:57,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167100 33420 119.27 825.07 13072 -12247 -12247 7.0039 6.6431 3.243 1.0665e+05 2024-05-08 16:51:34,562 INFO [main.py:798]
{rank 0/64} MD step = 167200 step time: 00:00:00.358647 Performance: 35.518 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:51:43,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167200 33440 120.16 865.11 13170 -12305 -12305 7.0073 6.6468 3.2425 1.0671e+05 2024-05-08 16:52:21,540 INFO [main.py:798]
{rank 0/64} MD step = 167300 step time: 00:00:00.369650 Performance: 35.519 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-08 16:52:29,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167300 33460 120.58 1066.9 13216 -12149 -12149 7.012 6.6502 3.2425 1.0679e+05 2024-05-08 16:53:08,344 INFO [main.py:798]
{rank 0/64} MD step = 167400 step time: 00:00:00.371899 Performance: 35.520 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-08 16:53:15,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167400 33480 120.34 1001.3 13190 -12188 -12188 7.0169 6.6518 3.2443 1.068e+05 2024-05-08 16:53:52,021 INFO [main.py:798]
{rank 0/64} MD step = 167500 step time: 00:00:00.376524 Performance: 35.522 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-08 16:53:59,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167500 33500 118.97 821.02 13039 -12218 -12218 7.0202 6.6551 3.2445 1.0687e+05 2024-05-08 16:54:37,302 INFO [main.py:798]
{rank 0/64} MD step = 167600 step time: 00:00:00.365795 Performance: 35.523 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-08 16:54:42,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167600 33520 118.76 729.14 13016 -12287 -12287 7.0251 6.659 3.2468 1.0687e+05 2024-05-08 16:55:22,850 INFO [main.py:798]
{rank 0/64} MD step = 167700 step time: 00:00:00.370052 Performance: 35.525 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-08 16:55:31,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167700 33540 121.43 1064.2 13309 -12245 -12245 7.0307 6.6645 3.2467 1.0696e+05 2024-05-08 16:56:12,604 INFO [main.py:798]
{rank 0/64} MD step = 167800 step time: 00:00:00.387157 Performance: 35.524 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-08 16:56:19,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167800 33560 119.4 963.63 13086 -12123 -12123 7.0354 6.6692 3.2489 1.0703e+05 2024-05-08 16:56:57,345 INFO [main.py:798]
{rank 0/64} MD step = 167900 step time: 00:00:00.364073 Performance: 35.526 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-08 16:57:08,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167900 33580 118.87 789.92 13028 -12238 -12238 7.0407 6.6742 3.2518 1.0708e+05 2024-05-08 16:57:43,330 INFO [main.py:798]
{rank 0/64} MD step = 168000 step time: 00:00:00.387225 Performance: 35.527 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-08 16:57:49,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168000 33600 120.21 968.85 13175 -12206 -12206 7.0446 6.6783 3.2543 1.0716e+05 2024-05-08 16:58:26,796 INFO [main.py:798]
{rank 0/64} MD step = 168100 step time: 00:00:00.385826 Performance: 35.529 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-08 16:58:33,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168100 33620 118.85 806.38 13026 -12220 -12220 7.0476 6.6812 3.2536 1.0719e+05 2024-05-08 16:59:11,253 INFO [main.py:798]
{rank 0/64} MD step = 168200 step time: 00:00:00.382955 Performance: 35.531 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-08 16:59:15,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168200 33640 120.73 960.76 13232 -12271 -12271 7.0511 6.6853 3.255 1.0725e+05 2024-05-08 16:59:54,882 INFO [main.py:798]
{rank 0/64} MD step = 168300 step time: 00:00:00.361042 Performance: 35.533 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-08 17:00:03,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168300 33660 120.76 1186.7 13236 -12049 -12049 7.0562 6.6878 3.2557 1.0733e+05 2024-05-08 17:00:41,791 INFO [main.py:798]
{rank 0/64} MD step = 168400 step time: 00:00:00.352906 Performance: 35.534 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-08 17:00:48,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168400 33680 120.58 1178.2 13216 -12038 -12038 7.0622 6.6904 3.2571 1.074e+05 2024-05-08 17:01:26,680 INFO [main.py:798]
{rank 0/64} MD step = 168500 step time: 00:00:00.391116 Performance: 35.536 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-08 17:01:31,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168500 33700 119.53 999.45 13101 -12101 -12101 7.066 6.694 3.2585 1.0744e+05 2024-05-08 17:02:11,161 INFO [main.py:798]
{rank 0/64} MD step = 168600 step time: 00:00:00.355204 Performance: 35.537 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:02:18,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168600 33720 118.11 942.86 12945 -12002 -12002 7.0682 6.6976 3.2612 1.0751e+05 2024-05-08 17:02:55,815 INFO [main.py:798]
{rank 0/64} MD step = 168700 step time: 00:00:00.359902 Performance: 35.539 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:03:03,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168700 33740 119.71 1027.6 13121 -12093 -12093 7.0716 6.7024 3.2619 1.0755e+05 2024-05-08 17:03:41,080 INFO [main.py:798]
{rank 0/64} MD step = 168800 step time: 00:00:00.357114 Performance: 35.541 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:03:49,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168800 33760 119.84 846.2 13135 -12289 -12289 7.0749 6.7063 3.2629 1.076e+05 2024-05-08 17:04:26,148 INFO [main.py:798]
{rank 0/64} MD step = 168900 step time: 00:00:00.364014 Performance: 35.542 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:04:33,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168900 33780 120.57 1102.8 13214 -12111 -12111 7.079 6.7098 3.2671 1.0766e+05 2024-05-08 17:05:12,468 INFO [main.py:798]
{rank 0/64} MD step = 169000 step time: 00:00:00.373938 Performance: 35.543 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:05:17,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169000 33800 119.98 1305.7 13150 -11844 -11844 7.082 6.7143 3.2687 1.0773e+05 2024-05-08 17:06:08,862 INFO [main.py:798]
{rank 0/64} MD step = 169100 step time: 00:00:00.393437 Performance: 35.540 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:06:14,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169100 33820 118.91 986.38 13033 -12047 -12047 7.0868 6.7199 3.273 1.0779e+05 2024-05-08 17:06:53,871 INFO [main.py:798]
{rank 0/64} MD step = 169200 step time: 00:00:00.353472 Performance: 35.541 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:07:00,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169200 33840 120.4 903.78 13196 -12292 -12292 7.0927 6.724 3.2751 1.0782e+05 2024-05-08 17:07:37,868 INFO [main.py:798]
{rank 0/64} MD step = 169300 step time: 00:00:00.391684 Performance: 35.543 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:07:45,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169300 33860 121.48 1223.7 13314 -12090 -12090 7.097 6.7269 3.2776 1.079e+05 2024-05-08 17:08:22,793 INFO [main.py:798]
{rank 0/64} MD step = 169400 step time: 00:00:00.382125 Performance: 35.545 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:08:30,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169400 33880 119.81 1290.6 13132 -11841 -11841 7.1022 6.7322 3.2791 1.0794e+05 2024-05-08 17:09:08,599 INFO [main.py:798]
{rank 0/64} MD step = 169500 step time: 00:00:00.409316 Performance: 35.546 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:09:15,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169500 33900 120.17 981.64 13170 -12189 -12189 7.1086 6.7362 3.2814 1.0794e+05 2024-05-08 17:09:53,193 INFO [main.py:798]
{rank 0/64} MD step = 169600 step time: 00:00:00.380282 Performance: 35.548 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:09:59,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169600 33920 120.94 1156 13255 -12099 -12099 7.1128 6.74 3.2836 1.0803e+05 2024-05-08 17:10:36,172 INFO [main.py:798]
{rank 0/64} MD step = 169700 step time: 00:00:00.370507 Performance: 35.550 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:10:42,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169700 33940 123.16 1267.5 13498 -12230 -12230 7.1189 6.7451 3.2867 1.0806e+05 2024-05-08 17:11:20,911 INFO [main.py:798]
{rank 0/64} MD step = 169800 step time: 00:00:00.381860 Performance: 35.552 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:11:28,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169800 33960 119.87 1121.5 13138 -12016 -12016 7.1237 6.7486 3.288 1.0813e+05 2024-05-08 17:12:08,735 INFO [main.py:798]
{rank 0/64} MD step = 169900 step time: 00:00:00.381542 Performance: 35.552 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 17:12:15,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169900 33980 117.66 820.65 12896 -12075 -12075 7.1278 6.7517 3.2891 1.0819e+05 2024-05-08 17:12:53,713 INFO [main.py:798]
{rank 0/64} MD step = 170000 step time: 00:00:00.394969 Performance: 35.554 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-08 17:13:00,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170000 34000 121 974.44 13262 -12287 -12287 7.1326 6.7557 3.2905 1.0824e+05 2024-05-08 17:13:38,619 INFO [main.py:798]
{rank 0/64} MD step = 170100 step time: 00:00:00.410999 Performance: 35.555 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-08 17:13:45,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170100 34020 117.14 460.54 12838 -12378 -12378 7.138 6.7626 3.2918 1.0827e+05 2024-05-08 17:14:22,683 INFO [main.py:798]
{rank 0/64} MD step = 170200 step time: 00:00:00.412171 Performance: 35.557 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-08 17:14:28,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170200 34040 120.75 932.7 13235 -12302 -12302 7.1425 6.7673 3.2954 1.0835e+05 2024-05-08 17:15:06,645 INFO [main.py:798]
{rank 0/64} MD step = 170300 step time: 00:00:00.400829 Performance: 35.559 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-08 17:15:13,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170300 34060 122.12 1075.1 13384 -12309 -12309 7.1473 6.7733 3.2957 1.0842e+05 2024-05-08 17:15:51,903 INFO [main.py:798]
{rank 0/64} MD step = 170400 step time: 00:00:00.398516 Performance: 35.561 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-08 17:15:59,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170400 34080 118.14 779.35 12948 -12169 -12169 7.152 6.7769 3.2968 1.0845e+05 2024-05-08 17:16:36,959 INFO [main.py:798]
{rank 0/64} MD step = 170500 step time: 00:00:00.388565 Performance: 35.562 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-08 17:16:42,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170500 34100 119.9 776.43 13141 -12364 -12364 7.1576 6.781 3.2989 1.0848e+05 2024-05-08 17:17:19,946 INFO [main.py:798]
{rank 0/64} MD step = 170600 step time: 00:00:00.383587 Performance: 35.565 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-08 17:17:26,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170600 34120 119.33 947.11 13078 -12131 -12131 7.1605 6.7842 3.3011 1.0856e+05 2024-05-08 17:18:04,613 INFO [main.py:798]
{rank 0/64} MD step = 170700 step time: 00:00:00.388254 Performance: 35.566 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-08 17:18:10,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170700 34140 120.18 1133.9 13171 -12037 -12037 7.1653 6.7898 3.3005 1.0862e+05 2024-05-08 17:18:47,304 INFO [main.py:798]
{rank 0/64} MD step = 170800 step time: 00:00:00.422959 Performance: 35.569 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-08 17:18:53,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170800 34160 119.75 1020.9 13125 -12104 -12104 7.1702 6.7963 3.3029 1.0866e+05 2024-05-08 17:19:31,760 INFO [main.py:798]
{rank 0/64} MD step = 170900 step time: 00:00:00.375426 Performance: 35.571 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-08 17:19:37,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170900 34180 119.23 813.14 13067 -12254 -12254 7.1742 6.8011 3.3042 1.087e+05 2024-05-08 17:20:17,745 INFO [main.py:798]
{rank 0/64} MD step = 171000 step time: 00:00:00.429277 Performance: 35.572 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-08 17:20:23,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171000 34200 119.47 908.71 13094 -12186 -12186 7.1781 6.8064 3.305 1.0877e+05 2024-05-08 17:21:01,456 INFO [main.py:798]
{rank 0/64} MD step = 171100 step time: 00:00:00.397787 Performance: 35.574 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-08 17:21:08,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171100 34220 119.26 941.23 13071 -12130 -12130 7.1843 6.8118 3.3065 1.088e+05 2024-05-08 17:21:47,301 INFO [main.py:798]
{rank 0/64} MD step = 171200 step time: 00:00:00.429802 Performance: 35.575 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-08 17:21:54,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171200 34240 120.31 1204.1 13186 -11982 -11982 7.1884 6.8168 3.3104 1.0885e+05 2024-05-08 17:22:32,560 INFO [main.py:798]
{rank 0/64} MD step = 171300 step time: 00:00:00.376635 Performance: 35.577 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-08 17:22:40,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171300 34260 120.63 1161.5 13221 -12060 -12060 7.1924 6.8228 3.313 1.0894e+05 2024-05-08 17:23:17,607 INFO [main.py:798]
{rank 0/64} MD step = 171400 step time: 00:00:00.375535 Performance: 35.578 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-08 17:23:23,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171400 34280 119.41 1014.2 13087 -12073 -12073 7.1959 6.8286 3.3148 1.0897e+05 2024-05-08 17:24:01,221 INFO [main.py:798]
{rank 0/64} MD step = 171500 step time: 00:00:00.372334 Performance: 35.580 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-08 17:24:06,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171500 34300 121.62 1375.1 13330 -11955 -11955 7.1998 6.8363 3.3176 1.0905e+05 2024-05-08 17:24:50,731 INFO [main.py:798]
{rank 0/64} MD step = 171600 step time: 00:00:00.392722 Performance: 35.580 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-08 17:24:57,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171600 34320 120 1152.5 13152 -11999 -11999 7.2011 6.8409 3.319 1.0911e+05 2024-05-08 17:25:35,155 INFO [main.py:798]
{rank 0/64} MD step = 171700 step time: 00:00:00.392579 Performance: 35.582 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-08 17:25:41,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171700 34340 119.91 1032.6 13142 -12109 -12109 7.2051 6.8463 3.3212 1.0914e+05 2024-05-08 17:26:18,866 INFO [main.py:798]
{rank 0/64} MD step = 171800 step time: 00:00:00.394142 Performance: 35.584 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-08 17:26:24,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171800 34360 119.68 1155.8 13117 -11961 -11961 7.2094 6.8494 3.3228 1.0918e+05 2024-05-08 17:27:05,494 INFO [main.py:798]
{rank 0/64} MD step = 171900 step time: 00:00:00.425508 Performance: 35.584 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-08 17:27:13,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171900 34380 121.49 1291.3 13316 -12025 -12025 7.2145 6.8556 3.3252 1.0926e+05 2024-05-08 17:27:51,967 INFO [main.py:798]
{rank 0/64} MD step = 172000 step time: 00:00:00.396662 Performance: 35.585 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-08 17:27:59,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172000 34400 119.76 1155.4 13126 -11971 -11971 7.2169 6.8595 3.3274 1.093e+05 2024-05-08 17:28:37,201 INFO [main.py:798]
{rank 0/64} MD step = 172100 step time: 00:00:00.405490 Performance: 35.587 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-08 17:28:44,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172100 34420 120.26 1264.3 13181 -11917 -11917 7.2202 6.8634 3.3312 1.0936e+05 2024-05-08 17:29:21,218 INFO [main.py:798]
{rank 0/64} MD step = 172200 step time: 00:00:00.385837 Performance: 35.589 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:29:30,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172200 34440 121.74 1314.8 13342 -12028 -12028 7.224 6.8678 3.3351 1.0937e+05 2024-05-08 17:30:10,430 INFO [main.py:798]
{rank 0/64} MD step = 172300 step time: 00:00:00.416193 Performance: 35.588 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:30:19,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172300 34460 119.33 1176.4 13078 -11902 -11902 7.2273 6.873 3.3382 1.0944e+05 2024-05-08 17:30:55,684 INFO [main.py:798]
{rank 0/64} MD step = 172400 step time: 00:00:00.360265 Performance: 35.590 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:31:02,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172400 34480 119.18 1204.6 13063 -11858 -11858 7.2323 6.8776 3.3379 1.0951e+05 2024-05-08 17:31:41,011 INFO [main.py:798]
{rank 0/64} MD step = 172500 step time: 00:00:00.377560 Performance: 35.591 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:31:47,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172500 34500 120.66 1377.5 13225 -11847 -11847 7.2348 6.8808 3.3406 1.0957e+05 2024-05-08 17:32:25,794 INFO [main.py:798]
{rank 0/64} MD step = 172600 step time: 00:00:00.362362 Performance: 35.593 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:32:34,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172600 34520 119.25 1096.5 13070 -11974 -11974 7.2376 6.8837 3.3432 1.096e+05 2024-05-08 17:33:13,116 INFO [main.py:798]
{rank 0/64} MD step = 172700 step time: 00:00:00.357146 Performance: 35.593 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:33:20,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172700 34540 118.12 1035.5 12946 -11911 -11911 7.2414 6.8872 3.3454 1.0966e+05 2024-05-08 17:33:58,646 INFO [main.py:798]
{rank 0/64} MD step = 172800 step time: 00:00:00.367891 Performance: 35.595 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:34:05,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172800 34560 121.04 1491 13266 -11775 -11775 7.2458 6.8922 3.3499 1.0969e+05 2024-05-08 17:34:45,031 INFO [main.py:798]
{rank 0/64} MD step = 172900 step time: 00:00:00.365535 Performance: 35.595 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:34:52,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172900 34580 121.11 1520 13273 -11753 -11753 7.2483 6.8973 3.3515 1.0974e+05 2024-05-08 17:35:29,123 INFO [main.py:798]
{rank 0/64} MD step = 173000 step time: 00:00:00.378267 Performance: 35.597 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:35:34,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173000 34600 119.3 1140.2 13076 -11935 -11935 7.2532 6.9029 3.3532 1.098e+05 2024-05-08 17:36:12,732 INFO [main.py:798]
{rank 0/64} MD step = 173100 step time: 00:00:00.391026 Performance: 35.599 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:36:20,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173100 34620 120.13 1226.8 13166 -11940 -11940 7.2545 6.9077 3.3555 1.0985e+05 2024-05-08 17:36:57,235 INFO [main.py:798]
{rank 0/64} MD step = 173200 step time: 00:00:00.398327 Performance: 35.601 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:37:11,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173200 34640 118.48 779.46 12986 -12206 -12206 7.2592 6.9122 3.3578 1.0987e+05 2024-05-08 17:37:48,955 INFO [main.py:798]
{rank 0/64} MD step = 173300 step time: 00:00:00.365748 Performance: 35.600 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:37:54,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173300 34660 119.44 1106.8 13091 -11985 -11985 7.2632 6.9174 3.3592 1.0994e+05 2024-05-08 17:38:34,530 INFO [main.py:798]
{rank 0/64} MD step = 173400 step time: 00:00:00.394351 Performance: 35.601 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:38:40,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173400 34680 120.4 1161.3 13196 -12035 -12035 7.2666 6.9226 3.3618 1.0998e+05 2024-05-08 17:39:20,178 INFO [main.py:798]
{rank 0/64} MD step = 173500 step time: 00:00:00.396303 Performance: 35.602 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:39:26,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173500 34700 118.57 1163.8 12996 -11832 -11832 7.268 6.928 3.3638 1.1007e+05 2024-05-08 17:40:05,481 INFO [main.py:798]
{rank 0/64} MD step = 173600 step time: 00:00:00.388289 Performance: 35.604 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:40:12,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173600 34720 120.43 1500.6 13199 -11699 -11699 7.2736 6.9332 3.3662 1.1013e+05 2024-05-08 17:40:52,236 INFO [main.py:798]
{rank 0/64} MD step = 173700 step time: 00:00:00.372661 Performance: 35.604 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-08 17:40:57,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173700 34740 119.33 1185.5 13079 -11893 -11893 7.276 6.9376 3.369 1.1015e+05 2024-05-08 17:41:36,781 INFO [main.py:798]
{rank 0/64} MD step = 173800 step time: 00:00:00.361042 Performance: 35.606 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:41:44,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173800 34760 119.62 1049.5 13111 -12061 -12061 7.2797 6.9433 3.3706 1.102e+05 2024-05-08 17:42:23,408 INFO [main.py:798]
{rank 0/64} MD step = 173900 step time: 00:00:00.367807 Performance: 35.607 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:42:28,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173900 34780 120.68 1140.8 13226 -12086 -12086 7.2844 6.9493 3.3722 1.1027e+05 2024-05-08 17:43:08,575 INFO [main.py:798]
{rank 0/64} MD step = 174000 step time: 00:00:00.381328 Performance: 35.608 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:43:14,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174000 34800 119.78 1189.5 13128 -11939 -11939 7.2903 6.9551 3.376 1.1029e+05 2024-05-08 17:43:51,710 INFO [main.py:798]
{rank 0/64} MD step = 174100 step time: 00:00:00.353767 Performance: 35.611 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:43:59,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174100 34820 119.78 1135.3 13129 -11993 -11993 7.2928 6.9586 3.3779 1.1036e+05 2024-05-08 17:44:39,574 INFO [main.py:798]
{rank 0/64} MD step = 174200 step time: 00:00:00.352283 Performance: 35.611 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:44:53,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174200 34840 119.94 945 13146 -12201 -12201 7.2961 6.9639 3.3812 1.1037e+05 2024-05-08 17:45:30,525 INFO [main.py:798]
{rank 0/64} MD step = 174300 step time: 00:00:00.379554 Performance: 35.610 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:45:36,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174300 34860 121.99 1415.9 13370 -11954 -11954 7.3029 6.9685 3.3843 1.1045e+05 2024-05-08 17:46:15,892 INFO [main.py:798]
{rank 0/64} MD step = 174400 step time: 00:00:00.348313 Performance: 35.611 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:46:24,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174400 34880 118.83 923.94 13024 -12100 -12100 7.3051 6.9725 3.3843 1.105e+05 2024-05-08 17:47:03,525 INFO [main.py:798]
{rank 0/64} MD step = 174500 step time: 00:00:00.350168 Performance: 35.612 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:47:09,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174500 34900 119.3 1074.3 13075 -12001 -12001 7.3091 6.9785 3.3853 1.1055e+05 2024-05-08 17:47:46,873 INFO [main.py:798]
{rank 0/64} MD step = 174600 step time: 00:00:00.380483 Performance: 35.614 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:47:54,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174600 34920 120.36 1090.4 13192 -12101 -12101 7.314 6.9835 3.3874 1.1061e+05 2024-05-08 17:48:32,809 INFO [main.py:798]
{rank 0/64} MD step = 174700 step time: 00:00:00.418196 Performance: 35.615 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:48:40,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174700 34940 119.34 1028.9 13080 -12051 -12051 7.3189 6.9868 3.3909 1.1067e+05 2024-05-08 17:49:19,300 INFO [main.py:798]
{rank 0/64} MD step = 174800 step time: 00:00:00.373726 Performance: 35.616 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:49:26,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174800 34960 122.82 1375.6 13462 -12086 -12086 7.3235 6.991 3.392 1.1072e+05 2024-05-08 17:50:04,600 INFO [main.py:798]
{rank 0/64} MD step = 174900 step time: 00:00:00.371591 Performance: 35.617 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:50:09,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174900 34980 118 931.5 12933 -12001 -12001 7.3285 6.9937 3.3931 1.1078e+05 2024-05-08 17:50:48,803 INFO [main.py:798]
{rank 0/64} MD step = 175000 step time: 00:00:00.385202 Performance: 35.619 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:51:00,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175000 35000 120.45 1126.9 13201 -12074 -12074 7.3321 6.9979 3.3959 1.1082e+05 2024-05-08 17:51:37,008 INFO [main.py:798]
{rank 0/64} MD step = 175100 step time: 00:00:00.393257 Performance: 35.619 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:51:44,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175100 35020 121.02 1145.2 13264 -12119 -12119 7.3374 7.0033 3.3972 1.1089e+05 2024-05-08 17:52:23,510 INFO [main.py:798]
{rank 0/64} MD step = 175200 step time: 00:00:00.367067 Performance: 35.620 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:52:29,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175200 35040 119.36 1122.3 13082 -11960 -11960 7.3417 7.0083 3.3986 1.1094e+05 2024-05-08 17:53:08,186 INFO [main.py:798]
{rank 0/64} MD step = 175300 step time: 00:00:00.378480 Performance: 35.621 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:53:15,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175300 35060 120.17 1304.3 13171 -11867 -11867 7.3464 7.0146 3.4003 1.11e+05 2024-05-08 17:53:53,836 INFO [main.py:798]
{rank 0/64} MD step = 175400 step time: 00:00:00.384622 Performance: 35.623 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-08 17:54:01,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175400 35080 119.1 1113.4 13053 -11940 -11940 7.3518 7.0203 3.4021 1.1104e+05 2024-05-08 17:54:40,535 INFO [main.py:798]
{rank 0/64} MD step = 175500 step time: 00:00:00.361284 Performance: 35.623 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 17:54:47,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175500 35100 119.82 1315 13133 -11818 -11818 7.3575 7.0237 3.4022 1.1109e+05 2024-05-08 17:55:25,703 INFO [main.py:798]
{rank 0/64} MD step = 175600 step time: 00:00:00.366334 Performance: 35.625 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 17:55:34,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175600 35120 119.86 1334.4 13137 -11802 -11802 7.3626 7.0295 3.4052 1.1113e+05 2024-05-08 17:56:12,054 INFO [main.py:798]
{rank 0/64} MD step = 175700 step time: 00:00:00.412541 Performance: 35.626 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 17:56:21,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175700 35140 122.28 1641.2 13402 -11761 -11761 7.3659 7.0323 3.4074 1.1119e+05 2024-05-08 17:56:58,502 INFO [main.py:798]
{rank 0/64} MD step = 175800 step time: 00:00:00.369461 Performance: 35.627 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 17:57:05,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175800 35160 119.94 1388.4 13145 -11757 -11757 7.3709 7.0358 3.4108 1.1126e+05 2024-05-08 17:57:44,623 INFO [main.py:798]
{rank 0/64} MD step = 175900 step time: 00:00:00.378014 Performance: 35.627 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 17:57:52,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175900 35180 121.03 1506.2 13265 -11759 -11759 7.3756 7.0393 3.4133 1.113e+05 2024-05-08 17:58:31,396 INFO [main.py:798]
{rank 0/64} MD step = 176000 step time: 00:00:00.408014 Performance: 35.628 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 17:58:42,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176000 35200 119.14 1260.6 13058 -11798 -11798 7.3789 7.0431 3.4154 1.1133e+05 2024-05-08 17:59:20,077 INFO [main.py:798]
{rank 0/64} MD step = 176100 step time: 00:00:00.393908 Performance: 35.628 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 17:59:29,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176100 35220 119.35 1140.8 13081 -11940 -11940 7.3834 7.0471 3.4141 1.1139e+05 2024-05-08 18:00:06,435 INFO [main.py:798]
{rank 0/64} MD step = 176200 step time: 00:00:00.371477 Performance: 35.629 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 18:00:13,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176200 35240 119.79 1252.9 13129 -11877 -11877 7.3882 7.0517 3.4154 1.1144e+05 2024-05-08 18:00:52,069 INFO [main.py:798]
{rank 0/64} MD step = 176300 step time: 00:00:00.360803 Performance: 35.630 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 18:01:02,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176300 35260 120.52 1463 13209 -11746 -11746 7.3928 7.0557 3.4171 1.1152e+05 2024-05-08 18:01:40,122 INFO [main.py:798]
{rank 0/64} MD step = 176400 step time: 00:00:00.377680 Performance: 35.630 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 18:01:44,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176400 35280 121.3 1432.9 13294 -11862 -11862 7.3994 7.0594 3.4214 1.1155e+05 2024-05-08 18:02:24,706 INFO [main.py:798]
{rank 0/64} MD step = 176500 step time: 00:00:00.402947 Performance: 35.632 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 18:02:32,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176500 35300 120.67 1340.1 13225 -11885 -11885 7.4036 7.0664 3.4212 1.1162e+05 2024-05-08 18:03:14,056 INFO [main.py:798]
{rank 0/64} MD step = 176600 step time: 00:00:00.412267 Performance: 35.632 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 18:03:22,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176600 35320 119.97 1072.6 13148 -12076 -12076 7.4082 7.0695 3.425 1.1166e+05 2024-05-08 18:03:59,503 INFO [main.py:798]
{rank 0/64} MD step = 176700 step time: 00:00:00.384134 Performance: 35.633 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 18:04:09,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176700 35340 120 1259 13152 -11893 -11893 7.4106 7.075 3.4261 1.1173e+05 2024-05-08 18:04:45,117 INFO [main.py:798]
{rank 0/64} MD step = 176800 step time: 00:00:00.388757 Performance: 35.634 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-08 18:04:51,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176800 35360 121.04 1237.8 13266 -12028 -12028 7.4141 7.0803 3.4264 1.1175e+05 2024-05-08 18:05:29,353 INFO [main.py:798]
{rank 0/64} MD step = 176900 step time: 00:00:00.359287 Performance: 35.636 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-08 18:05:36,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176900 35380 117.66 1114 12895 -11781 -11781 7.42 7.084 3.4278 1.1184e+05 2024-05-08 18:06:13,820 INFO [main.py:798]
{rank 0/64} MD step = 177000 step time: 00:00:00.363741 Performance: 35.638 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-08 18:06:18,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177000 35400 119.45 1059.9 13091 -12032 -12032 7.4233 7.0891 3.4295 1.1186e+05 2024-05-08 18:06:58,829 INFO [main.py:798]
{rank 0/64} MD step = 177100 step time: 00:00:00.404153 Performance: 35.639 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-08 18:07:05,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177100 35420 121.98 1640.5 13370 -11729 -11729 7.4273 7.094 3.4307 1.1193e+05 2024-05-08 18:07:42,590 INFO [main.py:798]
{rank 0/64} MD step = 177200 step time: 00:00:00.354641 Performance: 35.641 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 18:07:46,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177200 35440 120.28 1316.4 13183 -11867 -11867 7.4316 7.0982 3.4337 1.1195e+05 2024-05-08 18:08:24,245 INFO [main.py:798]
{rank 0/64} MD step = 177300 step time: 00:00:00.366090 Performance: 35.644 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 18:08:31,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177300 35460 121.23 1450.7 13287 -11837 -11837 7.4355 7.1037 3.4338 1.1201e+05 2024-05-08 18:09:10,194 INFO [main.py:798]
{rank 0/64} MD step = 177400 step time: 00:00:00.381452 Performance: 35.645 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 18:09:16,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177400 35480 118.58 1080 12996 -11916 -11916 7.4423 7.1093 3.4358 1.1205e+05 2024-05-08 18:09:55,321 INFO [main.py:798]
{rank 0/64} MD step = 177500 step time: 00:00:00.358368 Performance: 35.646 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 18:10:05,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177500 35500 120.04 1178.9 13157 -11978 -11978 7.4446 7.112 3.4371 1.1208e+05 2024-05-08 18:10:42,840 INFO [main.py:798]
{rank 0/64} MD step = 177600 step time: 00:00:00.356272 Performance: 35.647 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 18:10:51,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177600 35520 121.08 1315.1 13271 -11956 -11956 7.4512 7.1154 3.4415 1.1212e+05 2024-05-08 18:11:29,279 INFO [main.py:798]
{rank 0/64} MD step = 177700 step time: 00:00:00.384803 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 18:11:36,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177700 35540 119.32 1205.2 13078 -11872 -11872 7.4551 7.1196 3.4429 1.1216e+05 2024-05-08 18:12:14,181 INFO [main.py:798]
{rank 0/64} MD step = 177800 step time: 00:00:00.391560 Performance: 35.649 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 18:12:20,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177800 35560 119.39 1130.9 13086 -11955 -11955 7.4589 7.1239 3.4442 1.1222e+05 2024-05-08 18:12:56,584 INFO [main.py:798]
{rank 0/64} MD step = 177900 step time: 00:00:00.385201 Performance: 35.651 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 18:13:02,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177900 35580 119.72 1227.8 13122 -11894 -11894 7.4623 7.1268 3.4452 1.1227e+05 2024-05-08 18:13:40,434 INFO [main.py:798]
{rank 0/64} MD step = 178000 step time: 00:00:00.395375 Performance: 35.653 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 18:13:50,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178000 35600 120.52 1145.3 13209 -12064 -12064 7.4676 7.1323 3.4484 1.1235e+05 2024-05-08 18:14:29,200 INFO [main.py:798]
{rank 0/64} MD step = 178100 step time: 00:00:00.366509 Performance: 35.653 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 18:14:35,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178100 35620 118.53 872.11 12991 -12119 -12119 7.4703 7.1361 3.4511 1.1239e+05 2024-05-08 18:15:14,083 INFO [main.py:798]
{rank 0/64} MD step = 178200 step time: 00:00:00.359712 Performance: 35.655 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 18:15:19,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178200 35640 119.8 1069.4 13130 -12061 -12061 7.4734 7.1409 3.4541 1.1245e+05 2024-05-08 18:15:57,644 INFO [main.py:798]
{rank 0/64} MD step = 178300 step time: 00:00:00.339653 Performance: 35.657 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-08 18:16:03,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178300 35660 119.68 1045.9 13117 -12071 -12071 7.4781 7.1433 3.4581 1.125e+05 2024-05-08 18:16:41,959 INFO [main.py:798]
{rank 0/64} MD step = 178400 step time: 00:00:00.350425 Performance: 35.658 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:16:47,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178400 35680 119.53 1261.6 13100 -11839 -11839 7.4811 7.1478 3.4609 1.126e+05 2024-05-08 18:17:24,589 INFO [main.py:798]
{rank 0/64} MD step = 178500 step time: 00:00:00.373180 Performance: 35.661 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:17:30,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178500 35700 118.41 1018.6 12978 -11960 -11960 7.4835 7.1516 3.4645 1.1263e+05 2024-05-08 18:18:11,043 INFO [main.py:798]
{rank 0/64} MD step = 178600 step time: 00:00:00.383593 Performance: 35.662 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:18:17,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178600 35720 119.34 1255 13080 -11825 -11825 7.4882 7.1552 3.4684 1.1267e+05 2024-05-08 18:18:56,076 INFO [main.py:798]
{rank 0/64} MD step = 178700 step time: 00:00:00.383807 Performance: 35.663 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:19:19,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178700 35740 120.71 1178.2 13230 -12052 -12052 7.4933 7.1586 3.4686 1.1271e+05 2024-05-08 18:19:56,105 INFO [main.py:798]
{rank 0/64} MD step = 178800 step time: 00:00:00.367610 Performance: 35.658 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:20:00,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178800 35760 121.09 1318.8 13272 -11953 -11953 7.497 7.1626 3.4703 1.1275e+05 2024-05-08 18:20:43,425 INFO [main.py:798]
{rank 0/64} MD step = 178900 step time: 00:00:00.344245 Performance: 35.659 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:20:52,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178900 35780 122.31 1393.1 13405 -12012 -12012 7.5014 7.167 3.4715 1.1279e+05 2024-05-08 18:21:30,255 INFO [main.py:798]
{rank 0/64} MD step = 179000 step time: 00:00:00.333060 Performance: 35.660 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:21:38,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179000 35800 120.92 1262.8 13252 -11990 -11990 7.5068 7.1718 3.4745 1.129e+05 2024-05-08 18:22:16,025 INFO [main.py:798]
{rank 0/64} MD step = 179100 step time: 00:00:00.384751 Performance: 35.661 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:22:22,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179100 35820 119.33 1196.6 13078 -11882 -11882 7.5119 7.1757 3.4776 1.1294e+05 2024-05-08 18:22:59,106 INFO [main.py:798]
{rank 0/64} MD step = 179200 step time: 00:00:00.375636 Performance: 35.663 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:23:03,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179200 35840 119.75 1058 13125 -12067 -12067 7.5174 7.1792 3.4789 1.1297e+05 2024-05-08 18:23:45,289 INFO [main.py:798]
{rank 0/64} MD step = 179300 step time: 00:00:00.384057 Performance: 35.664 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:23:52,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179300 35860 120.15 1016.1 13169 -12153 -12153 7.5201 7.1847 3.4789 1.1304e+05 2024-05-08 18:24:29,977 INFO [main.py:798]
{rank 0/64} MD step = 179400 step time: 00:00:00.378200 Performance: 35.665 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:24:36,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179400 35880 118.8 996.43 13021 -12024 -12024 7.5244 7.1893 3.4806 1.1307e+05 2024-05-08 18:25:13,373 INFO [main.py:798]
{rank 0/64} MD step = 179500 step time: 00:00:00.363644 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:25:19,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179500 35900 120.2 1089.7 13174 -12084 -12084 7.5286 7.1934 3.4822 1.1311e+05 2024-05-08 18:25:58,114 INFO [main.py:798]
{rank 0/64} MD step = 179600 step time: 00:00:00.376619 Performance: 35.669 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:26:04,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179600 35920 120.36 1152.4 13192 -12039 -12039 7.5331 7.1986 3.4837 1.1318e+05 2024-05-08 18:26:41,718 INFO [main.py:798]
{rank 0/64} MD step = 179700 step time: 00:00:00.398189 Performance: 35.671 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:26:47,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179700 35940 120.06 1024.3 13159 -12135 -12135 7.5372 7.2031 3.4856 1.1324e+05 2024-05-08 18:27:25,765 INFO [main.py:798]
{rank 0/64} MD step = 179800 step time: 00:00:00.405196 Performance: 35.673 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:27:32,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179800 35960 117.7 835.08 12900 -12065 -12065 7.5428 7.2091 3.4863 1.1332e+05 2024-05-08 18:28:12,975 INFO [main.py:798]
{rank 0/64} MD step = 179900 step time: 00:00:00.380550 Performance: 35.673 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-08 18:28:19,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179900 35980 121.63 1242.5 13330 -12088 -12088 7.5448 7.2126 3.4883 1.1334e+05 2024-05-08 18:28:57,342 INFO [main.py:798]
{rank 0/64} MD step = 180000 step time: 00:00:00.403333 Performance: 35.675 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-08 18:29:03,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180000 36000 120.76 1086.6 13235 -12149 -12149 7.5501 7.2171 3.491 1.134e+05 2024-05-08 18:29:40,119 INFO [main.py:798]
{rank 0/64} MD step = 180100 step time: 00:00:00.359161 Performance: 35.677 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-08 18:29:47,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180100 36020 120.36 995.47 13191 -12196 -12196 7.5534 7.2219 3.493 1.1343e+05 2024-05-08 18:30:24,045 INFO [main.py:798]
{rank 0/64} MD step = 180200 step time: 00:00:00.422033 Performance: 35.679 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-08 18:30:29,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180200 36040 120.84 1020.7 13244 -12223 -12223 7.5568 7.2266 3.4941 1.135e+05 2024-05-08 18:31:09,451 INFO [main.py:798]
{rank 0/64} MD step = 180300 step time: 00:00:00.393521 Performance: 35.680 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-08 18:31:17,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180300 36060 119.01 838.97 13043 -12204 -12204 7.5605 7.2315 3.4967 1.1353e+05 2024-05-08 18:31:53,982 INFO [main.py:798]
{rank 0/64} MD step = 180400 step time: 00:00:00.398807 Performance: 35.682 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-08 18:32:00,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180400 36080 119.83 1019.7 13134 -12114 -12114 7.5645 7.2353 3.4988 1.136e+05 2024-05-08 18:32:39,806 INFO [main.py:798]
{rank 0/64} MD step = 180500 step time: 00:00:00.382634 Performance: 35.683 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-08 18:32:50,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180500 36100 120.58 1121.7 13215 -12094 -12094 7.5694 7.2392 3.4987 1.1364e+05 2024-05-08 18:33:30,275 INFO [main.py:798]
{rank 0/64} MD step = 180600 step time: 00:00:00.423125 Performance: 35.682 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-08 18:33:37,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180600 36120 120.13 1222.1 13166 -11944 -11944 7.5745 7.2436 3.5003 1.1374e+05 2024-05-08 18:34:15,468 INFO [main.py:798]
{rank 0/64} MD step = 180700 step time: 00:00:00.387251 Performance: 35.683 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-08 18:34:21,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180700 36140 119.5 1161.2 13097 -11936 -11936 7.5792 7.2479 3.5018 1.1378e+05 2024-05-08 18:34:59,658 INFO [main.py:798]
{rank 0/64} MD step = 180800 step time: 00:00:00.385197 Performance: 35.685 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-08 18:35:05,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180800 36160 120.41 1112.9 13197 -12085 -12085 7.5823 7.2508 3.5036 1.1383e+05 2024-05-08 18:35:43,619 INFO [main.py:798]
{rank 0/64} MD step = 180900 step time: 00:00:00.376207 Performance: 35.687 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-08 18:35:50,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180900 36180 121.38 1284 13303 -12019 -12019 7.5857 7.2559 3.5055 1.1389e+05 2024-05-08 18:36:28,880 INFO [main.py:798]
{rank 0/64} MD step = 181000 step time: 00:00:00.403147 Performance: 35.688 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-08 18:36:35,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181000 36200 120.32 1240.9 13188 -11947 -11947 7.5895 7.2586 3.508 1.139e+05 2024-05-08 18:37:13,183 INFO [main.py:798]
{rank 0/64} MD step = 181100 step time: 00:00:00.413567 Performance: 35.690 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-08 18:37:17,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181100 36220 119.49 1083.3 13096 -12013 -12013 7.5934 7.2635 3.5089 1.1398e+05 2024-05-08 18:37:57,295 INFO [main.py:798]
{rank 0/64} MD step = 181200 step time: 00:00:00.370372 Performance: 35.692 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-08 18:38:03,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181200 36240 118.94 1064.6 13036 -11972 -11972 7.5962 7.2684 3.5097 1.1401e+05 2024-05-08 18:38:42,272 INFO [main.py:798]
{rank 0/64} MD step = 181300 step time: 00:00:00.398063 Performance: 35.693 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:38:49,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181300 36260 119.61 1186 13110 -11924 -11924 7.6006 7.272 3.5132 1.141e+05 2024-05-08 18:39:26,796 INFO [main.py:798]
{rank 0/64} MD step = 181400 step time: 00:00:00.392862 Performance: 35.695 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:39:36,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181400 36280 118.45 1023.1 12982 -11959 -11959 7.6049 7.274 3.5137 1.1419e+05 2024-05-08 18:40:15,580 INFO [main.py:798]
{rank 0/64} MD step = 181500 step time: 00:00:00.384053 Performance: 35.694 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:40:21,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181500 36300 119.4 746.31 13087 -12341 -12341 7.607 7.2776 3.5154 1.1422e+05 2024-05-08 18:40:59,180 INFO [main.py:798]
{rank 0/64} MD step = 181600 step time: 00:00:00.418687 Performance: 35.696 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:41:07,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181600 36320 119.89 818.66 13140 -12321 -12321 7.611 7.2822 3.5159 1.1429e+05 2024-05-08 18:41:47,912 INFO [main.py:798]
{rank 0/64} MD step = 181700 step time: 00:00:00.396524 Performance: 35.696 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:41:54,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181700 36340 120.35 992.77 13191 -12198 -12198 7.6163 7.2861 3.5165 1.1433e+05 2024-05-08 18:42:31,735 INFO [main.py:798]
{rank 0/64} MD step = 181800 step time: 00:00:00.353905 Performance: 35.698 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:42:38,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181800 36360 121.72 1157.9 13341 -12183 -12183 7.6227 7.2891 3.5194 1.1436e+05 2024-05-08 18:43:14,168 INFO [main.py:798]
{rank 0/64} MD step = 181900 step time: 00:00:00.377692 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:43:27,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181900 36380 120.05 1010.5 13157 -12147 -12147 7.6275 7.2944 3.5216 1.144e+05 2024-05-08 18:44:04,971 INFO [main.py:798]
{rank 0/64} MD step = 182000 step time: 00:00:00.361134 Performance: 35.700 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:44:11,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182000 36400 119.32 806.91 13077 -12270 -12270 7.6319 7.2986 3.5229 1.1445e+05 2024-05-08 18:44:49,670 INFO [main.py:798]
{rank 0/64} MD step = 182100 step time: 00:00:00.332651 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:45:02,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182100 36420 119.87 875.11 13138 -12263 -12263 7.6366 7.3022 3.5249 1.1448e+05 2024-05-08 18:45:42,161 INFO [main.py:798]
{rank 0/64} MD step = 182200 step time: 00:00:00.341789 Performance: 35.699 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:45:49,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182200 36440 120.34 809.92 13189 -12379 -12379 7.6407 7.3076 3.5278 1.1457e+05 2024-05-08 18:46:29,851 INFO [main.py:798]
{rank 0/64} MD step = 182300 step time: 00:00:00.373545 Performance: 35.700 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:46:37,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182300 36460 120.74 928.61 13234 -12305 -12305 7.6447 7.3141 3.528 1.1462e+05 2024-05-08 18:47:16,178 INFO [main.py:798]
{rank 0/64} MD step = 182400 step time: 00:00:00.394226 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:47:23,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182400 36480 121.22 1028.4 13286 -12258 -12258 7.6465 7.322 3.5287 1.1469e+05 2024-05-08 18:48:02,268 INFO [main.py:798]
{rank 0/64} MD step = 182500 step time: 00:00:00.419166 Performance: 35.702 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:48:08,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182500 36500 118.84 696.1 13025 -12329 -12329 7.6525 7.3271 3.5306 1.1472e+05 2024-05-08 18:48:47,617 INFO [main.py:798]
{rank 0/64} MD step = 182600 step time: 00:00:00.404222 Performance: 35.703 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:48:57,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182600 36520 119.48 613.31 13095 -12482 -12482 7.6557 7.3315 3.5316 1.1478e+05 2024-05-08 18:49:36,140 INFO [main.py:798]
{rank 0/64} MD step = 182700 step time: 00:00:00.383910 Performance: 35.703 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:49:42,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182700 36540 119.38 532.19 13084 -12552 -12552 7.6596 7.3385 3.5323 1.1485e+05 2024-05-08 18:50:21,010 INFO [main.py:798]
{rank 0/64} MD step = 182800 step time: 00:00:00.405438 Performance: 35.704 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:50:26,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182800 36560 119.09 700.94 13052 -12351 -12351 7.6652 7.3434 3.5342 1.1492e+05 2024-05-08 18:51:05,403 INFO [main.py:798]
{rank 0/64} MD step = 182900 step time: 00:00:00.380659 Performance: 35.706 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:51:11,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182900 36580 122.19 972.29 13392 -12419 -12419 7.6678 7.3482 3.535 1.1496e+05 2024-05-08 18:51:51,143 INFO [main.py:798]
{rank 0/64} MD step = 183000 step time: 00:00:00.384072 Performance: 35.707 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:51:57,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183000 36600 118.76 557.83 13016 -12458 -12458 7.6707 7.3549 3.5377 1.1503e+05 2024-05-08 18:52:35,347 INFO [main.py:798]
{rank 0/64} MD step = 183100 step time: 00:00:00.390132 Performance: 35.708 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:52:42,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183100 36620 120.16 796.6 13170 -12373 -12373 7.6748 7.36 3.54 1.1507e+05 2024-05-08 18:53:21,601 INFO [main.py:798]
{rank 0/64} MD step = 183200 step time: 00:00:00.396022 Performance: 35.709 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 18:53:27,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183200 36640 120.49 862.79 13206 -12343 -12343 7.6787 7.3652 3.5416 1.1516e+05 2024-05-08 18:54:06,141 INFO [main.py:798]
{rank 0/64} MD step = 183300 step time: 00:00:00.426802 Performance: 35.711 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 18:54:24,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183300 36660 119.56 868.53 13104 -12236 -12236 7.6826 7.3685 3.5413 1.1522e+05 2024-05-08 18:55:03,460 INFO [main.py:798]
{rank 0/64} MD step = 183400 step time: 00:00:00.353601 Performance: 35.707 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:55:11,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183400 36680 119.33 629.98 13079 -12449 -12449 7.6871 7.3729 3.5412 1.1523e+05 2024-05-08 18:55:48,468 INFO [main.py:798]
{rank 0/64} MD step = 183500 step time: 00:00:00.387779 Performance: 35.709 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:55:57,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183500 36700 120.14 877.04 13168 -12290 -12290 7.6922 7.3762 3.542 1.1532e+05 2024-05-08 18:56:34,824 INFO [main.py:798]
{rank 0/64} MD step = 183600 step time: 00:00:00.389072 Performance: 35.709 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 18:56:41,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183600 36720 119.59 791.34 13107 -12315 -12315 7.696 7.3808 3.5453 1.1537e+05 2024-05-08 18:57:19,839 INFO [main.py:798]
{rank 0/64} MD step = 183700 step time: 00:00:00.345171 Performance: 35.711 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 18:57:33,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183700 36740 118.51 750.18 12989 -12239 -12239 7.7007 7.3842 3.5457 1.1544e+05 2024-05-08 18:58:11,349 INFO [main.py:798]
{rank 0/64} MD step = 183800 step time: 00:00:00.350006 Performance: 35.710 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 18:58:46,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183800 36760 120.33 940.24 13188 -12248 -12248 7.7032 7.3868 3.5482 1.1549e+05 2024-05-08 18:59:21,644 INFO [main.py:798]
{rank 0/64} MD step = 183900 step time: 00:00:00.365951 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 18:59:30,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183900 36780 118.74 801.01 13015 -12214 -12214 7.7067 7.3927 3.5493 1.1552e+05 2024-05-08 19:00:08,150 INFO [main.py:798]
{rank 0/64} MD step = 184000 step time: 00:00:00.412184 Performance: 35.702 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 19:00:19,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184000 36800 118.43 666.03 12980 -12314 -12314 7.7089 7.3974 3.5518 1.1562e+05 2024-05-08 19:00:58,692 INFO [main.py:798]
{rank 0/64} MD step = 184100 step time: 00:00:00.375577 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 19:01:06,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184100 36820 118.13 655.85 12947 -12291 -12291 7.7121 7.4039 3.5529 1.1567e+05 2024-05-08 19:01:47,415 INFO [main.py:798]
{rank 0/64} MD step = 184200 step time: 00:00:00.383686 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 19:01:58,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184200 36840 119.32 736.62 13078 -12341 -12341 7.715 7.4075 3.5525 1.1572e+05 2024-05-08 19:02:36,969 INFO [main.py:798]
{rank 0/64} MD step = 184300 step time: 00:00:00.395465 Performance: 35.700 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 19:02:41,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184300 36860 120.39 839.38 13195 -12355 -12355 7.7204 7.4135 3.5556 1.1578e+05 2024-05-08 19:03:21,433 INFO [main.py:798]
{rank 0/64} MD step = 184400 step time: 00:00:00.387412 Performance: 35.702 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 19:03:28,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184400 36880 121.77 895.1 13347 -12451 -12451 7.7244 7.4187 3.5583 1.1583e+05 2024-05-08 19:04:04,620 INFO [main.py:798]
{rank 0/64} MD step = 184500 step time: 00:00:00.391827 Performance: 35.704 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 19:04:11,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184500 36900 119.19 694.87 13064 -12369 -12369 7.7283 7.4239 3.5596 1.1591e+05 2024-05-08 19:04:51,292 INFO [main.py:798]
{rank 0/64} MD step = 184600 step time: 00:00:00.399626 Performance: 35.704 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 19:04:57,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184600 36920 120.42 665.22 13198 -12533 -12533 7.7338 7.4294 3.5631 1.1601e+05 2024-05-08 19:05:36,489 INFO [main.py:798]
{rank 0/64} MD step = 184700 step time: 00:00:00.374871 Performance: 35.706 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 19:05:42,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184700 36940 121.29 946.9 13294 -12347 -12347 7.7383 7.4341 3.5639 1.1607e+05 2024-05-08 19:06:21,566 INFO [main.py:798]
{rank 0/64} MD step = 184800 step time: 00:00:00.363545 Performance: 35.707 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 19:06:27,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184800 36960 119.83 702.72 13134 -12431 -12431 7.7423 7.4395 3.5647 1.1612e+05 2024-05-08 19:07:06,185 INFO [main.py:798]
{rank 0/64} MD step = 184900 step time: 00:00:00.377611 Performance: 35.709 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 19:07:10,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184900 36980 122.15 992.79 13388 -12395 -12395 7.7462 7.4427 3.5654 1.1619e+05 2024-05-08 19:07:50,344 INFO [main.py:798]
{rank 0/64} MD step = 185000 step time: 00:00:00.393809 Performance: 35.710 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:07:56,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185000 37000 118.83 667.45 13023 -12356 -12356 7.7506 7.4468 3.5682 1.1627e+05 2024-05-08 19:08:33,505 INFO [main.py:798]
{rank 0/64} MD step = 185100 step time: 00:00:00.416030 Performance: 35.712 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:08:39,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185100 37020 120.61 776.44 13219 -12442 -12442 7.7546 7.4521 3.5698 1.163e+05 2024-05-08 19:09:18,788 INFO [main.py:798]
{rank 0/64} MD step = 185200 step time: 00:00:00.384713 Performance: 35.714 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:09:26,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185200 37040 120.52 711.82 13209 -12497 -12497 7.7562 7.4567 3.5709 1.1634e+05 2024-05-08 19:10:04,923 INFO [main.py:798]
{rank 0/64} MD step = 185300 step time: 00:00:00.378358 Performance: 35.714 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:10:11,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185300 37060 120.15 663.65 13169 -12505 -12505 7.7607 7.4611 3.5719 1.1641e+05 2024-05-08 19:10:50,040 INFO [main.py:798]
{rank 0/64} MD step = 185400 step time: 00:00:00.377910 Performance: 35.716 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:10:57,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185400 37080 118.38 520.91 12975 -12454 -12454 7.7655 7.4644 3.5759 1.1646e+05 2024-05-08 19:11:35,254 INFO [main.py:798]
{rank 0/64} MD step = 185500 step time: 00:00:00.367060 Performance: 35.717 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:11:45,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185500 37100 118.12 475.19 12946 -12471 -12471 7.7698 7.4686 3.5791 1.1656e+05 2024-05-08 19:12:24,431 INFO [main.py:798]
{rank 0/64} MD step = 185600 step time: 00:00:00.396229 Performance: 35.717 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:12:30,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185600 37120 119.31 727.66 13077 -12349 -12349 7.7739 7.47 3.582 1.1662e+05 2024-05-08 19:13:08,324 INFO [main.py:798]
{rank 0/64} MD step = 185700 step time: 00:00:00.358107 Performance: 35.719 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:13:17,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185700 37140 118.89 560.15 13030 -12470 -12470 7.7769 7.4726 3.5825 1.1666e+05 2024-05-08 19:13:56,281 INFO [main.py:798]
{rank 0/64} MD step = 185800 step time: 00:00:00.354204 Performance: 35.719 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:14:03,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185800 37160 119.59 834.61 13107 -12272 -12272 7.7787 7.4762 3.5849 1.1673e+05 2024-05-08 19:14:40,790 INFO [main.py:798]
{rank 0/64} MD step = 185900 step time: 00:00:00.414649 Performance: 35.720 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:14:47,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185900 37180 120.4 951.54 13196 -12244 -12244 7.7831 7.4793 3.5875 1.1676e+05 2024-05-08 19:15:26,360 INFO [main.py:798]
{rank 0/64} MD step = 186000 step time: 00:00:00.379288 Performance: 35.721 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:15:31,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186000 37200 120.69 780.78 13227 -12447 -12447 7.7881 7.483 3.5886 1.1683e+05 2024-05-08 19:16:09,752 INFO [main.py:798]
{rank 0/64} MD step = 186100 step time: 00:00:00.398890 Performance: 35.723 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:16:16,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186100 37220 119.73 792.02 13123 -12331 -12331 7.7933 7.4877 3.5888 1.1687e+05 2024-05-08 19:16:55,609 INFO [main.py:798]
{rank 0/64} MD step = 186200 step time: 00:00:00.380413 Performance: 35.724 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:17:01,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186200 37240 117.8 467.33 12911 -12444 -12444 7.7978 7.4911 3.5935 1.1693e+05 2024-05-08 19:17:40,026 INFO [main.py:798]
{rank 0/64} MD step = 186300 step time: 00:00:00.377933 Performance: 35.726 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-08 19:17:46,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186300 37260 119.98 954.94 13150 -12195 -12195 7.8024 7.4976 3.5951 1.17e+05 2024-05-08 19:18:25,135 INFO [main.py:798]
{rank 0/64} MD step = 186400 step time: 00:00:00.378713 Performance: 35.727 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 19:18:29,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186400 37280 119.77 852.83 13127 -12275 -12275 7.8066 7.5017 3.5981 1.1704e+05 2024-05-08 19:19:10,347 INFO [main.py:798]
{rank 0/64} MD step = 186500 step time: 00:00:00.377255 Performance: 35.728 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 19:19:17,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186500 37300 120.31 861.39 13186 -12324 -12324 7.8103 7.5059 3.5989 1.1713e+05 2024-05-08 19:19:55,000 INFO [main.py:798]
{rank 0/64} MD step = 186600 step time: 00:00:00.357771 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 19:20:02,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186600 37320 121.5 785.56 13316 -12530 -12530 7.8141 7.5111 3.6022 1.1715e+05 2024-05-08 19:20:41,227 INFO [main.py:798]
{rank 0/64} MD step = 186700 step time: 00:00:00.372749 Performance: 35.731 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 19:20:48,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186700 37340 120.76 878.94 13235 -12356 -12356 7.8183 7.5144 3.6042 1.1724e+05 2024-05-08 19:21:25,714 INFO [main.py:798]
{rank 0/64} MD step = 186800 step time: 00:00:00.373350 Performance: 35.732 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 19:21:30,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186800 37360 121.02 803.64 13264 -12460 -12460 7.8218 7.5188 3.6065 1.173e+05 2024-05-08 19:22:10,286 INFO [main.py:798]
{rank 0/64} MD step = 186900 step time: 00:00:00.408764 Performance: 35.734 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 19:22:17,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186900 37380 118.58 779.92 12997 -12217 -12217 7.8279 7.5219 3.6087 1.1735e+05 2024-05-08 19:22:56,321 INFO [main.py:798]
{rank 0/64} MD step = 187000 step time: 00:00:00.361025 Performance: 35.735 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 19:23:03,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187000 37400 120.29 876.15 13184 -12308 -12308 7.8334 7.5243 3.6107 1.1742e+05 2024-05-08 19:23:41,816 INFO [main.py:798]
{rank 0/64} MD step = 187100 step time: 00:00:00.401065 Performance: 35.736 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 19:23:49,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187100 37420 121.27 972.98 13291 -12318 -12318 7.8369 7.5267 3.6131 1.1746e+05 2024-05-08 19:24:27,672 INFO [main.py:798]
{rank 0/64} MD step = 187200 step time: 00:00:00.380466 Performance: 35.737 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 19:24:32,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187200 37440 121.09 1018.2 13271 -12253 -12253 7.8425 7.53 3.6158 1.1753e+05 2024-05-08 19:25:11,931 INFO [main.py:798]
{rank 0/64} MD step = 187300 step time: 00:00:00.407145 Performance: 35.738 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 19:25:18,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187300 37460 121.1 943.3 13272 -12329 -12329 7.8488 7.5331 3.6185 1.1758e+05 2024-05-08 19:25:58,943 INFO [main.py:798]
{rank 0/64} MD step = 187400 step time: 00:00:00.419242 Performance: 35.739 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 19:26:04,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187400 37480 121.22 921.83 13286 -12364 -12364 7.8537 7.5386 3.6215 1.1763e+05 2024-05-08 19:26:42,664 INFO [main.py:798]
{rank 0/64} MD step = 187500 step time: 00:00:00.407711 Performance: 35.741 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-08 19:26:50,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187500 37500 120.79 845.91 13239 -12393 -12393 7.8564 7.5429 3.6239 1.1767e+05 2024-05-08 19:27:27,826 INFO [main.py:798]
{rank 0/64} MD step = 187600 step time: 00:00:00.382752 Performance: 35.742 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-08 19:27:34,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187600 37520 121.98 1125.3 13369 -12244 -12244 7.8603 7.5462 3.6249 1.1774e+05 2024-05-08 19:28:12,190 INFO [main.py:798]
{rank 0/64} MD step = 187700 step time: 00:00:00.345559 Performance: 35.744 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-08 19:28:19,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187700 37540 119.83 910.09 13134 -12224 -12224 7.8634 7.5515 3.6269 1.1781e+05 2024-05-08 19:28:58,877 INFO [main.py:798]
{rank 0/64} MD step = 187800 step time: 00:00:00.420713 Performance: 35.744 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:29:04,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187800 37560 120.28 983.02 13183 -12200 -12200 7.8672 7.5579 3.63 1.1788e+05 2024-05-08 19:29:42,178 INFO [main.py:798]
{rank 0/64} MD step = 187900 step time: 00:00:00.368382 Performance: 35.746 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:29:49,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187900 37580 118.73 716.04 13013 -12297 -12297 7.87 7.5613 3.6326 1.1792e+05 2024-05-08 19:30:26,582 INFO [main.py:798]
{rank 0/64} MD step = 188000 step time: 00:00:00.366964 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:30:31,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188000 37600 120.07 994.09 13160 -12166 -12166 7.8743 7.5649 3.6341 1.1796e+05 2024-05-08 19:31:11,476 INFO [main.py:798]
{rank 0/64} MD step = 188100 step time: 00:00:00.368801 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:31:20,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188100 37620 119.33 726.57 13078 -12352 -12352 7.8767 7.5681 3.6366 1.1801e+05 2024-05-08 19:31:58,387 INFO [main.py:798]
{rank 0/64} MD step = 188200 step time: 00:00:00.383283 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:32:04,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188200 37640 119.19 750.27 13064 -12314 -12314 7.8814 7.5722 3.6399 1.1803e+05 2024-05-08 19:32:42,584 INFO [main.py:798]
{rank 0/64} MD step = 188300 step time: 00:00:00.387555 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:32:49,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188300 37660 117.04 617.15 12827 -12210 -12210 7.8856 7.5779 3.6408 1.1811e+05 2024-05-08 19:33:27,724 INFO [main.py:798]
{rank 0/64} MD step = 188400 step time: 00:00:00.391856 Performance: 35.753 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:33:33,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188400 37680 117.97 547.04 12930 -12383 -12383 7.8889 7.5846 3.6425 1.1814e+05 2024-05-08 19:34:13,306 INFO [main.py:798]
{rank 0/64} MD step = 188500 step time: 00:00:00.372627 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:34:21,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188500 37700 119.95 753.31 13146 -12393 -12393 7.8962 7.5906 3.6436 1.1818e+05 2024-05-08 19:35:00,278 INFO [main.py:798]
{rank 0/64} MD step = 188600 step time: 00:00:00.399299 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:35:05,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188600 37720 121.47 1074.8 13314 -12239 -12239 7.9001 7.5944 3.6462 1.1828e+05 2024-05-08 19:35:43,514 INFO [main.py:798]
{rank 0/64} MD step = 188700 step time: 00:00:00.398803 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:35:51,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188700 37740 119.25 887.62 13070 -12183 -12183 7.9023 7.5998 3.6486 1.1832e+05 2024-05-08 19:36:28,296 INFO [main.py:798]
{rank 0/64} MD step = 188800 step time: 00:00:00.366636 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:36:37,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188800 37760 121.49 1158.2 13316 -12158 -12158 7.9063 7.6058 3.6508 1.184e+05 2024-05-08 19:37:15,443 INFO [main.py:798]
{rank 0/64} MD step = 188900 step time: 00:00:00.398657 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:37:22,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188900 37780 120.71 1068.8 13230 -12161 -12161 7.9122 7.6099 3.6533 1.1844e+05 2024-05-08 19:38:01,886 INFO [main.py:798]
{rank 0/64} MD step = 189000 step time: 00:00:00.378037 Performance: 35.759 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:38:10,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189000 37800 120.73 988.68 13232 -12244 -12244 7.9169 7.6144 3.655 1.1846e+05 2024-05-08 19:38:48,833 INFO [main.py:798]
{rank 0/64} MD step = 189100 step time: 00:00:00.387114 Performance: 35.759 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:38:57,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189100 37820 120.4 1066.8 13196 -12129 -12129 7.9223 7.6202 3.6558 1.1855e+05 2024-05-08 19:39:39,873 INFO [main.py:798]
{rank 0/64} MD step = 189200 step time: 00:00:00.375831 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:39:47,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189200 37840 118.91 978.95 13033 -12054 -12054 7.9255 7.6263 3.6554 1.1861e+05 2024-05-08 19:40:23,547 INFO [main.py:798]
{rank 0/64} MD step = 189300 step time: 00:00:00.399881 Performance: 35.760 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-08 19:40:30,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189300 37860 120 1034.5 13152 -12117 -12117 7.9305 7.6312 3.6581 1.1867e+05 2024-05-08 19:41:07,807 INFO [main.py:798]
{rank 0/64} MD step = 189400 step time: 00:00:00.365798 Performance: 35.762 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:41:14,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189400 37880 119.26 978.09 13071 -12093 -12093 7.934 7.6364 3.6598 1.1869e+05 2024-05-08 19:41:52,505 INFO [main.py:798]
{rank 0/64} MD step = 189500 step time: 00:00:00.401820 Performance: 35.763 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:42:01,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189500 37900 119.36 1005.8 13082 -12076 -12076 7.9386 7.6403 3.6601 1.1876e+05 2024-05-08 19:42:40,949 INFO [main.py:798]
{rank 0/64} MD step = 189600 step time: 00:00:00.367161 Performance: 35.763 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:42:50,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189600 37920 120.26 1131 13180 -12049 -12049 7.9454 7.6446 3.6643 1.188e+05 2024-05-08 19:43:27,796 INFO [main.py:798]
{rank 0/64} MD step = 189700 step time: 00:00:00.395757 Performance: 35.764 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:43:34,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189700 37940 118.95 962.96 13037 -12074 -12074 7.9493 7.6503 3.6656 1.1885e+05 2024-05-08 19:44:11,627 INFO [main.py:798]
{rank 0/64} MD step = 189800 step time: 00:00:00.361475 Performance: 35.765 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:44:19,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189800 37960 119.58 856.86 13106 -12249 -12249 7.9532 7.6545 3.6657 1.1889e+05 2024-05-08 19:44:57,167 INFO [main.py:798]
{rank 0/64} MD step = 189900 step time: 00:00:00.397191 Performance: 35.766 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:45:04,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189900 37980 120.48 964.4 13205 -12241 -12241 7.9579 7.6595 3.6667 1.1896e+05 2024-05-08 19:45:44,759 INFO [main.py:798]
{rank 0/64} MD step = 190000 step time: 00:00:00.419737 Performance: 35.767 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:45:51,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190000 38000 119.85 1039.9 13136 -12096 -12096 7.962 7.6624 3.668 1.1905e+05 2024-05-08 19:46:28,944 INFO [main.py:798]
{rank 0/64} MD step = 190100 step time: 00:00:00.398727 Performance: 35.768 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:46:35,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190100 38020 121.28 1149.3 13293 -12144 -12144 7.9671 7.6666 3.6682 1.191e+05 2024-05-08 19:47:13,027 INFO [main.py:798]
{rank 0/64} MD step = 190200 step time: 00:00:00.398569 Performance: 35.770 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:47:19,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190200 38040 118.91 878.99 13033 -12154 -12154 7.9714 7.6709 3.6695 1.1912e+05 2024-05-08 19:47:57,540 INFO [main.py:798]
{rank 0/64} MD step = 190300 step time: 00:00:00.370397 Performance: 35.771 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:48:05,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190300 38060 119.5 1222.9 13098 -11875 -11875 7.9735 7.6759 3.6711 1.1923e+05 2024-05-08 19:48:42,925 INFO [main.py:798]
{rank 0/64} MD step = 190400 step time: 00:00:00.376132 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:48:48,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190400 38080 120.16 1159.5 13170 -12010 -12010 7.976 7.6809 3.6737 1.1927e+05 2024-05-08 19:49:28,350 INFO [main.py:798]
{rank 0/64} MD step = 190500 step time: 00:00:00.389386 Performance: 35.774 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:49:37,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190500 38100 121.25 1297 13289 -11992 -11992 7.9808 7.6858 3.6755 1.1933e+05 2024-05-08 19:50:17,626 INFO [main.py:798]
{rank 0/64} MD step = 190600 step time: 00:00:00.402038 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:50:23,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190600 38120 118.42 1180.4 12979 -11798 -11798 7.9842 7.6926 3.6792 1.1937e+05 2024-05-08 19:51:00,185 INFO [main.py:798]
{rank 0/64} MD step = 190700 step time: 00:00:00.365243 Performance: 35.776 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:51:13,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190700 38140 120.14 1370.5 13168 -11797 -11797 7.9876 7.6966 3.6809 1.1944e+05 2024-05-08 19:51:50,592 INFO [main.py:798]
{rank 0/64} MD step = 190800 step time: 00:00:00.384383 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:52:04,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190800 38160 120.39 1298.8 13195 -11896 -11896 7.992 7.7005 3.6818 1.1948e+05 2024-05-08 19:52:43,914 INFO [main.py:798]
{rank 0/64} MD step = 190900 step time: 00:00:00.397872 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:52:48,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190900 38180 120.95 1418.8 13256 -11837 -11837 7.9954 7.7034 3.6832 1.1954e+05 2024-05-08 19:53:27,533 INFO [main.py:798]
{rank 0/64} MD step = 191000 step time: 00:00:00.415470 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:53:34,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191000 38200 118.92 923.06 13034 -12111 -12111 7.9999 7.708 3.6836 1.1958e+05 2024-05-08 19:54:12,438 INFO [main.py:798]
{rank 0/64} MD step = 191100 step time: 00:00:00.361746 Performance: 35.776 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:54:19,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191100 38220 119.92 942.55 13143 -12201 -12201 8.0041 7.7111 3.6857 1.1964e+05 2024-05-08 19:55:02,066 INFO [main.py:798]
{rank 0/64} MD step = 191200 step time: 00:00:00.414904 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:55:20,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191200 38240 120.91 1084.2 13252 -12168 -12168 8.0086 7.7139 3.6861 1.1968e+05 2024-05-08 19:55:58,176 INFO [main.py:798]
{rank 0/64} MD step = 191300 step time: 00:00:00.383079 Performance: 35.772 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:56:07,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191300 38260 119.83 1061.5 13134 -12072 -12072 8.0134 7.7177 3.6867 1.1976e+05 2024-05-08 19:56:44,067 INFO [main.py:798]
{rank 0/64} MD step = 191400 step time: 00:00:00.341142 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:56:50,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191400 38280 119.29 1200.2 13075 -11874 -11874 8.0174 7.7209 3.6909 1.1982e+05 2024-05-08 19:57:28,161 INFO [main.py:798]
{rank 0/64} MD step = 191500 step time: 00:00:00.393763 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:57:33,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191500 38300 119.03 1239.9 13046 -11806 -11806 8.0223 7.7258 3.6922 1.199e+05 2024-05-08 19:58:13,522 INFO [main.py:798]
{rank 0/64} MD step = 191600 step time: 00:00:00.441768 Performance: 35.776 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:58:21,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191600 38320 118.55 1118.5 12993 -11874 -11874 8.0273 7.7307 3.6948 1.1994e+05 2024-05-08 19:58:59,419 INFO [main.py:798]
{rank 0/64} MD step = 191700 step time: 00:00:00.391825 Performance: 35.777 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 19:59:06,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191700 38340 119.51 1186 13099 -11913 -11913 8.0325 7.7346 3.6962 1.1999e+05 2024-05-08 19:59:43,807 INFO [main.py:798]
{rank 0/64} MD step = 191800 step time: 00:00:00.347438 Performance: 35.778 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 19:59:59,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191800 38360 118.5 1037.8 12988 -11950 -11950 8.0384 7.7398 3.6974 1.2005e+05 2024-05-08 20:00:40,296 INFO [main.py:798]
{rank 0/64} MD step = 191900 step time: 00:00:00.378345 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 20:00:47,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191900 38380 120.16 1143.4 13170 -12026 -12026 8.0427 7.7417 3.699 1.2011e+05 2024-05-08 20:01:23,229 INFO [main.py:798]
{rank 0/64} MD step = 192000 step time: 00:00:00.389640 Performance: 35.777 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 20:01:31,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192000 38400 121.58 1293.5 13325 -12031 -12031 8.0482 7.7452 3.7005 1.2014e+05 2024-05-08 20:02:11,051 INFO [main.py:798]
{rank 0/64} MD step = 192100 step time: 00:00:00.394689 Performance: 35.778 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-08 20:02:18,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192100 38420 120.67 1357 13225 -11868 -11868 8.0527 7.7506 3.6999 1.2018e+05 2024-05-08 20:02:55,484 INFO [main.py:798]
{rank 0/64} MD step = 192200 step time: 00:00:00.371470 Performance: 35.779 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:03:01,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192200 38440 119.11 973.01 13055 -12082 -12082 8.0581 7.7542 3.7022 1.2023e+05 2024-05-08 20:03:44,039 INFO [main.py:798]
{rank 0/64} MD step = 192300 step time: 00:00:00.394848 Performance: 35.779 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:03:51,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192300 38460 120.69 1193.2 13228 -12035 -12035 8.0622 7.7582 3.7031 1.2028e+05 2024-05-08 20:04:28,874 INFO [main.py:798]
{rank 0/64} MD step = 192400 step time: 00:00:00.386131 Performance: 35.780 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:04:35,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192400 38480 120.7 1248.4 13228 -11980 -11980 8.0672 7.7606 3.7039 1.2034e+05 2024-05-08 20:05:12,796 INFO [main.py:798]
{rank 0/64} MD step = 192500 step time: 00:00:00.384840 Performance: 35.782 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:05:19,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192500 38500 120.11 1197.7 13164 -11966 -11966 8.0701 7.7636 3.7047 1.2038e+05 2024-05-08 20:05:56,093 INFO [main.py:798]
{rank 0/64} MD step = 192600 step time: 00:00:00.377905 Performance: 35.784 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:06:03,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192600 38520 120.83 1310.9 13243 -11932 -11932 8.0708 7.7674 3.7078 1.2041e+05 2024-05-08 20:06:43,260 INFO [main.py:798]
{rank 0/64} MD step = 192700 step time: 00:00:00.383788 Performance: 35.784 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:06:50,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192700 38540 120.43 1101.8 13199 -12097 -12097 8.075 7.773 3.7113 1.2047e+05 2024-05-08 20:07:28,047 INFO [main.py:798]
{rank 0/64} MD step = 192800 step time: 00:00:00.373509 Performance: 35.786 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:07:35,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192800 38560 119.84 1119.7 13134 -12015 -12015 8.0798 7.777 3.7147 1.2052e+05 2024-05-08 20:08:12,095 INFO [main.py:798]
{rank 0/64} MD step = 192900 step time: 00:00:00.379372 Performance: 35.787 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:08:20,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192900 38580 120.25 1127.6 13180 -12052 -12052 8.0817 7.7838 3.717 1.2058e+05 2024-05-08 20:08:58,094 INFO [main.py:798]
{rank 0/64} MD step = 193000 step time: 00:00:00.361861 Performance: 35.788 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:09:09,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193000 38600 118.2 876.99 12955 -12078 -12078 8.0867 7.7894 3.718 1.2064e+05 2024-05-08 20:09:46,644 INFO [main.py:798]
{rank 0/64} MD step = 193100 step time: 00:00:00.370028 Performance: 35.788 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:09:58,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193100 38620 121.77 1359.3 13346 -11987 -11987 8.0904 7.7935 3.7195 1.2068e+05 2024-05-08 20:10:36,005 INFO [main.py:798]
{rank 0/64} MD step = 193200 step time: 00:00:00.361558 Performance: 35.788 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:10:42,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193200 38640 120.06 1090.4 13159 -12069 -12069 8.0935 7.7978 3.723 1.2074e+05 2024-05-08 20:11:22,249 INFO [main.py:798]
{rank 0/64} MD step = 193300 step time: 00:00:00.401432 Performance: 35.788 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:11:28,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193300 38660 119.09 902.46 13052 -12149 -12149 8.0977 7.8032 3.7247 1.2081e+05 2024-05-08 20:12:08,957 INFO [main.py:798]
{rank 0/64} MD step = 193400 step time: 00:00:00.436324 Performance: 35.789 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:12:13,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193400 38680 119.28 912.32 13073 -12160 -12160 8.1017 7.8081 3.7266 1.2086e+05 2024-05-08 20:12:53,393 INFO [main.py:798]
{rank 0/64} MD step = 193500 step time: 00:00:00.394510 Performance: 35.791 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:13:00,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193500 38700 120.71 1202.4 13230 -12027 -12027 8.1055 7.8119 3.7282 1.2093e+05 2024-05-08 20:13:37,354 INFO [main.py:798]
{rank 0/64} MD step = 193600 step time: 00:00:00.388076 Performance: 35.792 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-08 20:13:44,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193600 38720 118.3 926.19 12965 -12039 -12039 8.1074 7.8166 3.7291 1.21e+05 2024-05-08 20:14:20,322 INFO [main.py:798]
{rank 0/64} MD step = 193700 step time: 00:00:00.370505 Performance: 35.794 ns/day 0.670 hours/ns 2.071 steps/s 2024-05-08 20:14:27,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193700 38740 120.08 983.89 13161 -12177 -12177 8.111 7.8206 3.7315 1.2103e+05 2024-05-08 20:15:05,530 INFO [main.py:798]
{rank 0/64} MD step = 193800 step time: 00:00:00.387312 Performance: 35.795 ns/day 0.670 hours/ns 2.071 steps/s 2024-05-08 20:15:12,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193800 38760 119.87 1164.8 13138 -11973 -11973 8.1168 7.8252 3.7343 1.2112e+05 2024-05-08 20:15:51,157 INFO [main.py:798]
{rank 0/64} MD step = 193900 step time: 00:00:00.373945 Performance: 35.796 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:15:57,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193900 38780 121.72 1098.2 13341 -12242 -12242 8.1207 7.8281 3.7385 1.2114e+05 2024-05-08 20:16:35,679 INFO [main.py:798]
{rank 0/64} MD step = 194000 step time: 00:00:00.424864 Performance: 35.798 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:16:45,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194000 38800 119.18 984.55 13062 -12077 -12077 8.124 7.8348 3.7385 1.2119e+05 2024-05-08 20:17:22,741 INFO [main.py:798]
{rank 0/64} MD step = 194100 step time: 00:00:00.392918 Performance: 35.798 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:17:29,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194100 38820 118.58 958.47 12997 -12038 -12038 8.1275 7.8406 3.74 1.2126e+05 2024-05-08 20:18:06,653 INFO [main.py:798]
{rank 0/64} MD step = 194200 step time: 00:00:00.406217 Performance: 35.800 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:18:17,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194200 38840 118.34 887.94 12970 -12082 -12082 8.1315 7.847 3.7423 1.2133e+05 2024-05-08 20:18:55,768 INFO [main.py:798]
{rank 0/64} MD step = 194300 step time: 00:00:00.400884 Performance: 35.800 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:19:06,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194300 38860 118.39 995.52 12975 -11980 -11980 8.1354 7.85 3.7431 1.2138e+05 2024-05-08 20:19:44,691 INFO [main.py:798]
{rank 0/64} MD step = 194400 step time: 00:00:00.392398 Performance: 35.799 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:19:51,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194400 38880 119.36 968.17 13082 -12114 -12114 8.1403 7.8531 3.7459 1.2146e+05 2024-05-08 20:20:30,844 INFO [main.py:798]
{rank 0/64} MD step = 194500 step time: 00:00:00.418440 Performance: 35.800 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:20:38,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194500 38900 119.3 904.26 13075 -12171 -12171 8.1438 7.8569 3.7468 1.215e+05 2024-05-08 20:21:15,137 INFO [main.py:798]
{rank 0/64} MD step = 194600 step time: 00:00:00.399606 Performance: 35.802 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:21:22,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194600 38920 119.42 994.18 13089 -12094 -12094 8.1497 7.8606 3.7498 1.2157e+05 2024-05-08 20:22:00,183 INFO [main.py:798]
{rank 0/64} MD step = 194700 step time: 00:00:00.409073 Performance: 35.803 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:22:09,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194700 38940 121.78 1132.3 13347 -12214 -12214 8.1542 7.8634 3.7519 1.2162e+05 2024-05-08 20:22:43,880 INFO [main.py:798]
{rank 0/64} MD step = 194800 step time: 00:00:00.361508 Performance: 35.805 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:22:50,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194800 38960 121.35 1060 13300 -12240 -12240 8.1587 7.8686 3.7536 1.2169e+05 2024-05-08 20:23:28,796 INFO [main.py:798]
{rank 0/64} MD step = 194900 step time: 00:00:00.399730 Performance: 35.806 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:23:35,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194900 38980 120.1 969.46 13163 -12193 -12193 8.1642 7.8738 3.7534 1.2173e+05 2024-05-08 20:24:13,230 INFO [main.py:798]
{rank 0/64} MD step = 195000 step time: 00:00:00.419437 Performance: 35.807 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:24:20,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195000 39000 119.97 1134.8 13149 -12014 -12014 8.168 7.8773 3.7555 1.2181e+05 2024-05-08 20:24:58,150 INFO [main.py:798]
{rank 0/64} MD step = 195100 step time: 00:00:00.423372 Performance: 35.809 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:25:05,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195100 39020 119.99 900.25 13151 -12251 -12251 8.1717 7.8816 3.7571 1.2185e+05 2024-05-08 20:25:41,801 INFO [main.py:798]
{rank 0/64} MD step = 195200 step time: 00:00:00.367393 Performance: 35.810 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:25:48,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195200 39040 119.89 992.19 13140 -12148 -12148 8.176 7.8862 3.7597 1.2191e+05 2024-05-08 20:26:26,463 INFO [main.py:798]
{rank 0/64} MD step = 195300 step time: 00:00:00.369688 Performance: 35.812 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:26:37,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195300 39060 119.08 979.84 13051 -12071 -12071 8.1796 7.891 3.7607 1.2197e+05 2024-05-08 20:27:13,533 INFO [main.py:798]
{rank 0/64} MD step = 195400 step time: 00:00:00.416841 Performance: 35.812 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-08 20:27:22,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195400 39080 120.29 986.79 13184 -12197 -12197 8.1832 7.8949 3.761 1.2203e+05 2024-05-08 20:28:00,156 INFO [main.py:798]
{rank 0/64} MD step = 195500 step time: 00:00:00.385060 Performance: 35.813 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:28:07,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195500 39100 120.58 1054.7 13215 -12160 -12160 8.1883 7.9014 3.7631 1.221e+05 2024-05-08 20:28:45,842 INFO [main.py:798]
{rank 0/64} MD step = 195600 step time: 00:00:00.417915 Performance: 35.814 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:28:52,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195600 39120 119.49 1036.6 13096 -12059 -12059 8.1919 7.9043 3.7648 1.2214e+05 2024-05-08 20:29:29,812 INFO [main.py:798]
{rank 0/64} MD step = 195700 step time: 00:00:00.390848 Performance: 35.815 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:29:37,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195700 39140 120.64 1151.1 13222 -12071 -12071 8.1946 7.9089 3.7667 1.222e+05 2024-05-08 20:30:15,045 INFO [main.py:798]
{rank 0/64} MD step = 195800 step time: 00:00:00.370911 Performance: 35.817 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:30:22,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195800 39160 118.29 926.55 12964 -12038 -12038 8.1995 7.9145 3.7708 1.2226e+05 2024-05-08 20:30:59,217 INFO [main.py:798]
{rank 0/64} MD step = 195900 step time: 00:00:00.368558 Performance: 35.818 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:31:04,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195900 39180 120.92 1162 13253 -12091 -12091 8.2019 7.9193 3.773 1.2231e+05 2024-05-08 20:31:43,026 INFO [main.py:798]
{rank 0/64} MD step = 196000 step time: 00:00:00.385447 Performance: 35.820 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:31:50,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196000 39200 120.01 945.58 13154 -12208 -12208 8.2065 7.9229 3.7759 1.2241e+05 2024-05-08 20:32:29,320 INFO [main.py:798]
{rank 0/64} MD step = 196100 step time: 00:00:00.383920 Performance: 35.821 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:32:39,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196100 39220 121.3 1287.4 13294 -12007 -12007 8.2091 7.926 3.7783 1.2244e+05 2024-05-08 20:33:20,396 INFO [main.py:798]
{rank 0/64} MD step = 196200 step time: 00:00:00.380332 Performance: 35.820 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:33:40,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196200 39240 120.6 1176.4 13218 -12041 -12041 8.2128 7.9292 3.7795 1.2249e+05 2024-05-08 20:34:17,199 INFO [main.py:798]
{rank 0/64} MD step = 196300 step time: 00:00:00.343818 Performance: 35.816 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:34:26,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196300 39260 121.25 1317.5 13290 -11972 -11972 8.2166 7.9332 3.783 1.2257e+05 2024-05-08 20:35:03,288 INFO [main.py:798]
{rank 0/64} MD step = 196400 step time: 00:00:00.379115 Performance: 35.817 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:35:10,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196400 39280 120.2 1075 13174 -12099 -12099 8.2207 7.9375 3.7854 1.226e+05 2024-05-08 20:35:49,453 INFO [main.py:798]
{rank 0/64} MD step = 196500 step time: 00:00:00.354740 Performance: 35.818 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:35:56,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196500 39300 119.53 990.66 13101 -12110 -12110 8.228 7.9416 3.7886 1.2267e+05 2024-05-08 20:36:37,192 INFO [main.py:798]
{rank 0/64} MD step = 196600 step time: 00:00:00.344102 Performance: 35.818 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:36:43,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196600 39320 120.15 896.97 13168 -12271 -12271 8.2314 7.9462 3.7899 1.2276e+05 2024-05-08 20:37:23,098 INFO [main.py:798]
{rank 0/64} MD step = 196700 step time: 00:00:00.347326 Performance: 35.819 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:37:29,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196700 39340 121.05 1133.8 13267 -12134 -12134 8.2356 7.9506 3.7911 1.2282e+05 2024-05-08 20:38:08,261 INFO [main.py:798]
{rank 0/64} MD step = 196800 step time: 00:00:00.357167 Performance: 35.820 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:38:15,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196800 39360 118.78 760.58 13018 -12258 -12258 8.24 7.9573 3.7926 1.2289e+05 2024-05-08 20:38:52,945 INFO [main.py:798]
{rank 0/64} MD step = 196900 step time: 00:00:00.342270 Performance: 35.821 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:38:58,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196900 39380 120.41 969.56 13197 -12228 -12228 8.2434 7.9642 3.7956 1.2292e+05 2024-05-08 20:39:37,882 INFO [main.py:798]
{rank 0/64} MD step = 197000 step time: 00:00:00.344856 Performance: 35.823 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:39:44,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197000 39400 118.34 675.98 12970 -12294 -12294 8.2472 7.9686 3.7979 1.2299e+05 2024-05-08 20:40:23,739 INFO [main.py:798]
{rank 0/64} MD step = 197100 step time: 00:00:00.336380 Performance: 35.824 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:40:35,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197100 39420 120.03 816.55 13156 -12339 -12339 8.2509 7.9713 3.8002 1.2304e+05 2024-05-08 20:41:15,296 INFO [main.py:798]
{rank 0/64} MD step = 197200 step time: 00:00:00.413210 Performance: 35.822 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:41:21,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197200 39440 119.91 846.07 13142 -12296 -12296 8.2541 7.9756 3.8016 1.2306e+05 2024-05-08 20:42:00,711 INFO [main.py:798]
{rank 0/64} MD step = 197300 step time: 00:00:00.363644 Performance: 35.823 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:42:09,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197300 39460 120.45 1026.6 13201 -12174 -12174 8.2574 7.98 3.8014 1.2312e+05 2024-05-08 20:42:48,019 INFO [main.py:798]
{rank 0/64} MD step = 197400 step time: 00:00:00.338599 Performance: 35.824 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:42:54,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197400 39480 120.6 1026 13218 -12192 -12192 8.2629 7.9853 3.8018 1.2317e+05 2024-05-08 20:43:33,080 INFO [main.py:798]
{rank 0/64} MD step = 197500 step time: 00:00:00.346189 Performance: 35.825 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:43:39,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197500 39500 120.48 1121.5 13205 -12084 -12084 8.2667 7.9881 3.8046 1.2322e+05 2024-05-08 20:44:17,994 INFO [main.py:798]
{rank 0/64} MD step = 197600 step time: 00:00:00.396334 Performance: 35.826 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:44:26,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197600 39520 119.68 1112.4 13117 -12005 -12005 8.2719 7.9926 3.808 1.2327e+05 2024-05-08 20:45:03,640 INFO [main.py:798]
{rank 0/64} MD step = 197700 step time: 00:00:00.355042 Performance: 35.827 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:45:21,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197700 39540 121.32 1015.4 13297 -12282 -12282 8.275 7.9984 3.8103 1.233e+05 2024-05-08 20:45:58,440 INFO [main.py:798]
{rank 0/64} MD step = 197800 step time: 00:00:00.386654 Performance: 35.825 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:46:03,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197800 39560 121.2 951.52 13284 -12332 -12332 8.2794 8.0064 3.8132 1.2333e+05 2024-05-08 20:46:43,450 INFO [main.py:798]
{rank 0/64} MD step = 197900 step time: 00:00:00.384464 Performance: 35.826 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:46:49,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197900 39580 118.64 872.94 13003 -12130 -12130 8.2833 8.011 3.8148 1.2342e+05 2024-05-08 20:47:27,302 INFO [main.py:798]
{rank 0/64} MD step = 198000 step time: 00:00:00.397792 Performance: 35.828 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:47:31,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198000 39600 118.3 671.06 12966 -12295 -12295 8.2882 8.0145 3.8156 1.2348e+05 2024-05-08 20:48:11,859 INFO [main.py:798]
{rank 0/64} MD step = 198100 step time: 00:00:00.403593 Performance: 35.829 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-08 20:48:19,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198100 39620 121.37 1117.6 13302 -12184 -12184 8.2944 8.0203 3.817 1.2352e+05 2024-05-08 20:48:56,469 INFO [main.py:798]
{rank 0/64} MD step = 198200 step time: 00:00:00.413436 Performance: 35.830 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:49:03,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198200 39640 118.93 829.21 13035 -12206 -12206 8.298 8.0261 3.8193 1.2359e+05 2024-05-08 20:49:40,468 INFO [main.py:798]
{rank 0/64} MD step = 198300 step time: 00:00:00.372512 Performance: 35.832 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:49:49,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198300 39660 119.93 1115.6 13145 -12029 -12029 8.3044 8.0304 3.8237 1.2371e+05 2024-05-08 20:50:28,480 INFO [main.py:798]
{rank 0/64} MD step = 198400 step time: 00:00:00.373486 Performance: 35.832 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:50:33,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198400 39680 121.14 1069.4 13277 -12208 -12208 8.3097 8.0366 3.8268 1.2372e+05 2024-05-08 20:51:12,798 INFO [main.py:798]
{rank 0/64} MD step = 198500 step time: 00:00:00.397451 Performance: 35.833 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:51:28,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198500 39700 118.75 1157.4 13016 -11858 -11858 8.314 8.0408 3.8272 1.238e+05 2024-05-08 20:52:07,149 INFO [main.py:798]
{rank 0/64} MD step = 198600 step time: 00:00:00.365265 Performance: 35.831 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:52:13,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198600 39720 118.58 989.65 12996 -12007 -12007 8.3186 8.0454 3.8282 1.2381e+05 2024-05-08 20:52:52,102 INFO [main.py:798]
{rank 0/64} MD step = 198700 step time: 00:00:00.417579 Performance: 35.832 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:53:00,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198700 39740 119.53 823.51 13101 -12277 -12277 8.3236 8.0497 3.8324 1.2387e+05 2024-05-08 20:53:37,107 INFO [main.py:798]
{rank 0/64} MD step = 198800 step time: 00:00:00.372590 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:53:41,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198800 39760 120.39 995.41 13195 -12199 -12199 8.3288 8.0547 3.8343 1.2393e+05 2024-05-08 20:54:20,567 INFO [main.py:798]
{rank 0/64} MD step = 198900 step time: 00:00:00.424513 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:54:26,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198900 39780 120.95 991.62 13257 -12265 -12265 8.3326 8.0581 3.8389 1.24e+05 2024-05-08 20:55:08,421 INFO [main.py:798]
{rank 0/64} MD step = 199000 step time: 00:00:00.394961 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:55:12,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199000 39800 118.59 748.62 12998 -12249 -12249 8.3369 8.0636 3.8407 1.2404e+05 2024-05-08 20:55:51,391 INFO [main.py:798]
{rank 0/64} MD step = 199100 step time: 00:00:00.379238 Performance: 35.837 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:55:58,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199100 39820 120.07 747.74 13159 -12412 -12412 8.342 8.0669 3.8426 1.2406e+05 2024-05-08 20:56:36,014 INFO [main.py:798]
{rank 0/64} MD step = 199200 step time: 00:00:00.369147 Performance: 35.839 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:56:43,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199200 39840 119.79 905.12 13129 -12224 -12224 8.3471 8.0711 3.8451 1.2415e+05 2024-05-08 20:57:21,011 INFO [main.py:798]
{rank 0/64} MD step = 199300 step time: 00:00:00.370144 Performance: 35.840 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:57:26,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199300 39860 119.83 925.15 13134 -12209 -12209 8.35 8.075 3.8455 1.2418e+05 2024-05-08 20:58:05,884 INFO [main.py:798]
{rank 0/64} MD step = 199400 step time: 00:00:00.357110 Performance: 35.841 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:58:12,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199400 39880 117.9 697.99 12922 -12224 -12224 8.3563 8.0793 3.8483 1.2425e+05 2024-05-08 20:58:47,885 INFO [main.py:798]
{rank 0/64} MD step = 199500 step time: 00:00:00.376821 Performance: 35.844 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:58:59,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199500 39900 120.84 1182.3 13244 -12062 -12062 8.361 8.0862 3.849 1.2431e+05 2024-05-08 20:59:44,039 INFO [main.py:798]
{rank 0/64} MD step = 199600 step time: 00:00:00.369351 Performance: 35.841 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 20:59:50,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199600 39920 120.64 959.86 13223 -12263 -12263 8.3671 8.0885 3.8501 1.2437e+05 2024-05-08 21:00:29,155 INFO [main.py:798]
{rank 0/64} MD step = 199700 step time: 00:00:00.398105 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 21:00:42,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199700 39940 120.87 874.44 13248 -12373 -12373 8.3715 8.0926 3.851 1.2442e+05 2024-05-08 21:01:19,953 INFO [main.py:798]
{rank 0/64} MD step = 199800 step time: 00:00:00.384002 Performance: 35.841 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 21:01:24,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199800 39960 119.33 811.16 13078 -12267 -12267 8.3743 8.0956 3.8514 1.2448e+05 2024-05-08 21:02:04,019 INFO [main.py:798]
{rank 0/64} MD step = 199900 step time: 00:00:00.387445 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 21:02:09,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199900 39980 119.64 838.3 13113 -12275 -12275 8.3777 8.1003 3.853 1.2448e+05 2024-05-08 21:02:48,643 INFO [main.py:798]
{rank 0/64} MD step = 200000 step time: 00:00:00.386242 Performance: 35.844 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 21:02:56,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200000 40000 120.41 873.07 13197 -12323 -12323 8.3809 8.1051 3.8576 1.2456e+05 2024-05-08 21:03:37,274 INFO [main.py:798]
{rank 0/64} MD step = 200100 step time: 00:00:00.440472 Performance: 35.843 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 21:03:44,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200100 40020 119.78 949.95 13128 -12178 -12178 8.387 8.1101 3.8602 1.2462e+05 2024-05-08 21:04:23,701 INFO [main.py:798]
{rank 0/64} MD step = 200200 step time: 00:00:00.417759 Performance: 35.844 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 21:04:32,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200200 40040 119.83 882.93 13133 -12250 -12250 8.3899 8.1157 3.8601 1.2468e+05 2024-05-08 21:05:14,119 INFO [main.py:798]
{rank 0/64} MD step = 200300 step time: 00:00:00.361395 Performance: 35.843 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 21:05:19,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200300 40060 120.17 887.64 13170 -12283 -12283 8.3959 8.1201 3.8632 1.2474e+05 2024-05-08 21:06:00,005 INFO [main.py:798]
{rank 0/64} MD step = 200400 step time: 00:00:00.392382 Performance: 35.844 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 21:06:07,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200400 40080 119.04 646.33 13047 -12401 -12401 8.399 8.1225 3.8656 1.2477e+05 2024-05-08 21:06:45,236 INFO [main.py:798]
{rank 0/64} MD step = 200500 step time: 00:00:00.393176 Performance: 35.845 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 21:06:51,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200500 40100 118.96 469.62 13038 -12569 -12569 8.4027 8.1302 3.8662 1.2485e+05 2024-05-08 21:07:29,445 INFO [main.py:798]
{rank 0/64} MD step = 200600 step time: 00:00:00.428496 Performance: 35.847 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-08 21:07:35,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200600 40120 120.3 778.54 13185 -12406 -12406 8.407 8.1366 3.8679 1.2491e+05 2024-05-08 21:08:13,760 INFO [main.py:798]
{rank 0/64} MD step = 200700 step time: 00:00:00.377287 Performance: 35.848 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:08:20,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200700 40140 120.89 1015.7 13250 -12234 -12234 8.412 8.1414 3.8698 1.2497e+05 2024-05-08 21:08:57,494 INFO [main.py:798]
{rank 0/64} MD step = 200800 step time: 00:00:00.355576 Performance: 35.850 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:09:08,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200800 40160 118.95 864.01 13037 -12173 -12173 8.4161 8.1458 3.8718 1.2505e+05 2024-05-08 21:09:45,694 INFO [main.py:798]
{rank 0/64} MD step = 200900 step time: 00:00:00.365201 Performance: 35.850 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:09:52,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200900 40180 119.51 933.7 13098 -12164 -12164 8.4201 8.1499 3.8715 1.2512e+05 2024-05-08 21:10:30,852 INFO [main.py:798]
{rank 0/64} MD step = 201000 step time: 00:00:00.366314 Performance: 35.851 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:10:36,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201000 40200 120.6 976.21 13218 -12241 -12241 8.4237 8.1544 3.8721 1.2517e+05 2024-05-08 21:11:13,949 INFO [main.py:798]
{rank 0/64} MD step = 201100 step time: 00:00:00.371925 Performance: 35.853 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:11:23,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201100 40220 120.87 1030.5 13248 -12217 -12217 8.429 8.1583 3.8754 1.2523e+05 2024-05-08 21:12:02,359 INFO [main.py:798]
{rank 0/64} MD step = 201200 step time: 00:00:00.376700 Performance: 35.853 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:12:08,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201200 40240 119.86 795.07 13137 -12342 -12342 8.4349 8.1631 3.8785 1.2525e+05 2024-05-08 21:12:47,188 INFO [main.py:798]
{rank 0/64} MD step = 201300 step time: 00:00:00.382989 Performance: 35.854 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:12:55,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201300 40260 118.51 817.51 12989 -12171 -12171 8.4397 8.1663 3.8819 1.2532e+05 2024-05-08 21:13:31,458 INFO [main.py:798]
{rank 0/64} MD step = 201400 step time: 00:00:00.366029 Performance: 35.855 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:13:42,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201400 40280 119.56 902.15 13104 -12202 -12202 8.4436 8.1722 3.8845 1.2534e+05 2024-05-08 21:14:20,870 INFO [main.py:798]
{rank 0/64} MD step = 201500 step time: 00:00:00.399690 Performance: 35.855 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:14:30,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201500 40300 121.02 876.9 13264 -12387 -12387 8.4478 8.1769 3.8858 1.254e+05 2024-05-08 21:15:10,060 INFO [main.py:798]
{rank 0/64} MD step = 201600 step time: 00:00:00.404350 Performance: 35.855 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:15:19,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201600 40320 118.56 373.73 12995 -12621 -12621 8.4492 8.1835 3.8865 1.2547e+05 2024-05-08 21:15:56,921 INFO [main.py:798]
{rank 0/64} MD step = 201700 step time: 00:00:00.407327 Performance: 35.855 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:16:01,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201700 40340 118.71 405.43 13010 -12605 -12605 8.4527 8.1875 3.8892 1.2553e+05 2024-05-08 21:16:43,531 INFO [main.py:798]
{rank 0/64} MD step = 201800 step time: 00:00:00.402848 Performance: 35.856 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:16:52,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201800 40360 118.4 596.84 12976 -12380 -12380 8.4559 8.1947 3.8916 1.2561e+05 2024-05-08 21:17:31,641 INFO [main.py:798]
{rank 0/64} MD step = 201900 step time: 00:00:00.375672 Performance: 35.856 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:17:41,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201900 40380 120.93 864.54 13254 -12390 -12390 8.4602 8.1982 3.8934 1.2568e+05 2024-05-08 21:18:18,788 INFO [main.py:798]
{rank 0/64} MD step = 202000 step time: 00:00:00.395334 Performance: 35.856 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:18:24,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202000 40400 121.12 1046.7 13275 -12228 -12228 8.4657 8.2035 3.8945 1.2575e+05 2024-05-08 21:19:03,049 INFO [main.py:798]
{rank 0/64} MD step = 202100 step time: 00:00:00.424120 Performance: 35.858 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:19:08,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202100 40420 120.31 739.57 13186 -12447 -12447 8.47 8.2081 3.8965 1.2578e+05 2024-05-08 21:19:47,371 INFO [main.py:798]
{rank 0/64} MD step = 202200 step time: 00:00:00.374237 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:19:59,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202200 40440 119 564.14 13043 -12479 -12479 8.4762 8.2136 3.8989 1.2585e+05 2024-05-08 21:20:39,934 INFO [main.py:798]
{rank 0/64} MD step = 202300 step time: 00:00:00.361932 Performance: 35.857 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:20:47,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202300 40460 117.64 647.06 12894 -12247 -12247 8.4816 8.2206 3.9014 1.259e+05 2024-05-08 21:21:26,258 INFO [main.py:798]
{rank 0/64} MD step = 202400 step time: 00:00:00.334189 Performance: 35.858 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:21:33,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202400 40480 119.06 815.69 13049 -12234 -12234 8.4863 8.225 3.9016 1.2598e+05 2024-05-08 21:22:10,923 INFO [main.py:798]
{rank 0/64} MD step = 202500 step time: 00:00:00.360469 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:22:17,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202500 40500 121.13 921.96 13276 -12355 -12355 8.4899 8.2302 3.9027 1.2605e+05 2024-05-08 21:22:56,071 INFO [main.py:798]
{rank 0/64} MD step = 202600 step time: 00:00:00.369529 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:23:01,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202600 40520 120.39 993.97 13194 -12201 -12201 8.4932 8.2349 3.9067 1.261e+05 2024-05-08 21:23:39,226 INFO [main.py:798]
{rank 0/64} MD step = 202700 step time: 00:00:00.356010 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:23:47,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202700 40540 120.67 951.86 13226 -12274 -12274 8.4966 8.2398 3.9097 1.2614e+05 2024-05-08 21:24:25,827 INFO [main.py:798]
{rank 0/64} MD step = 202800 step time: 00:00:00.362906 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:24:31,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202800 40560 121.1 997.87 13272 -12275 -12275 8.5014 8.2439 3.9117 1.2621e+05 2024-05-08 21:25:10,009 INFO [main.py:798]
{rank 0/64} MD step = 202900 step time: 00:00:00.361123 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-08 21:25:16,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202900 40580 119.09 615.68 13052 -12437 -12437 8.5073 8.2473 3.9143 1.2627e+05 2024-05-08 21:25:54,605 INFO [main.py:798]
{rank 0/64} MD step = 203000 step time: 00:00:00.359671 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:26:00,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203000 40600 118.88 840.98 13029 -12188 -12188 8.5109 8.2516 3.9178 1.2632e+05 2024-05-08 21:26:38,753 INFO [main.py:798]
{rank 0/64} MD step = 203100 step time: 00:00:00.345709 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:26:51,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203100 40620 121.4 1094.8 13305 -12210 -12210 8.5139 8.2551 3.9214 1.2637e+05 2024-05-08 21:27:30,797 INFO [main.py:798]
{rank 0/64} MD step = 203200 step time: 00:00:00.372653 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:27:38,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203200 40640 117.12 610.25 12836 -12226 -12226 8.5175 8.2597 3.9238 1.2639e+05 2024-05-08 21:28:16,043 INFO [main.py:798]
{rank 0/64} MD step = 203300 step time: 00:00:00.394086 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:28:22,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203300 40660 120.56 977.88 13213 -12235 -12235 8.523 8.265 3.926 1.2645e+05 2024-05-08 21:28:59,141 INFO [main.py:798]
{rank 0/64} MD step = 203400 step time: 00:00:00.367995 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:29:15,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203400 40680 118.88 730.08 13029 -12299 -12299 8.5271 8.2703 3.9291 1.265e+05 2024-05-08 21:29:54,473 INFO [main.py:798]
{rank 0/64} MD step = 203500 step time: 00:00:00.411227 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:30:02,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203500 40700 119.29 732.69 13074 -12342 -12342 8.5322 8.2736 3.933 1.2656e+05 2024-05-08 21:30:42,831 INFO [main.py:798]
{rank 0/64} MD step = 203600 step time: 00:00:00.418294 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:30:49,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203600 40720 120.67 866.57 13226 -12359 -12359 8.5368 8.2781 3.9355 1.2665e+05 2024-05-08 21:31:27,081 INFO [main.py:798]
{rank 0/64} MD step = 203700 step time: 00:00:00.358030 Performance: 35.867 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:31:34,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203700 40740 121.14 715.16 13277 -12562 -12562 8.5412 8.2824 3.9399 1.2668e+05 2024-05-08 21:32:11,882 INFO [main.py:798]
{rank 0/64} MD step = 203800 step time: 00:00:00.386249 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:32:20,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203800 40760 122.77 1123.8 13455 -12331 -12331 8.5446 8.2877 3.9425 1.2677e+05 2024-05-08 21:32:57,654 INFO [main.py:798]
{rank 0/64} MD step = 203900 step time: 00:00:00.379687 Performance: 35.870 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:33:06,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203900 40780 120.71 879.76 13229 -12350 -12350 8.5495 8.2917 3.9441 1.2683e+05 2024-05-08 21:33:44,461 INFO [main.py:798]
{rank 0/64} MD step = 204000 step time: 00:00:00.391651 Performance: 35.870 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:33:51,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204000 40800 119.73 794.31 13122 -12328 -12328 8.5521 8.2962 3.9481 1.269e+05 2024-05-08 21:34:27,744 INFO [main.py:798]
{rank 0/64} MD step = 204100 step time: 00:00:00.359820 Performance: 35.872 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:34:40,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204100 40820 119.79 857.37 13129 -12271 -12271 8.5574 8.3011 3.9495 1.2694e+05 2024-05-08 21:35:18,143 INFO [main.py:798]
{rank 0/64} MD step = 204200 step time: 00:00:00.400142 Performance: 35.871 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:35:24,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204200 40840 116.76 394.46 12797 -12403 -12403 8.5616 8.3064 3.952 1.2699e+05 2024-05-08 21:36:02,970 INFO [main.py:798]
{rank 0/64} MD step = 204300 step time: 00:00:00.359275 Performance: 35.872 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:36:09,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204300 40860 120.22 760.46 13177 -12416 -12416 8.5653 8.3127 3.9528 1.2702e+05 2024-05-08 21:36:47,172 INFO [main.py:798]
{rank 0/64} MD step = 204400 step time: 00:00:00.387621 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:36:55,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204400 40880 119.07 621.62 13050 -12429 -12429 8.5699 8.3181 3.9546 1.2708e+05 2024-05-08 21:37:32,152 INFO [main.py:798]
{rank 0/64} MD step = 204500 step time: 00:00:00.362486 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:37:38,390 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204500 40900 119.46 786.11 13093 -12307 -12307 8.5753 8.322 3.9556 1.2718e+05 2024-05-08 21:38:17,195 INFO [main.py:798]
{rank 0/64} MD step = 204600 step time: 00:00:00.385993 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:38:24,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204600 40920 119.72 763.35 13121 -12358 -12358 8.5788 8.3267 3.9596 1.272e+05 2024-05-08 21:39:01,841 INFO [main.py:798]
{rank 0/64} MD step = 204700 step time: 00:00:00.387052 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:39:06,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204700 40940 117.75 581.99 12906 -12324 -12324 8.5832 8.3312 3.9614 1.2728e+05 2024-05-08 21:39:50,371 INFO [main.py:798]
{rank 0/64} MD step = 204800 step time: 00:00:00.364863 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:40:11,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204800 40960 119.49 1103.5 13096 -11993 -11993 8.5892 8.3364 3.9625 1.2737e+05 2024-05-08 21:40:49,075 INFO [main.py:798]
{rank 0/64} MD step = 204900 step time: 00:00:00.437287 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:40:55,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204900 40980 118.84 1160.6 13025 -11865 -11865 8.5915 8.342 3.964 1.2738e+05 2024-05-08 21:41:32,713 INFO [main.py:798]
{rank 0/64} MD step = 205000 step time: 00:00:00.408742 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:41:41,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205000 41000 118.45 940.67 12982 -12041 -12041 8.5969 8.3459 3.9681 1.2745e+05 2024-05-08 21:42:20,313 INFO [main.py:798]
{rank 0/64} MD step = 205100 step time: 00:00:00.392261 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:42:27,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205100 41020 119.99 1122 13152 -12030 -12030 8.6044 8.3493 3.9689 1.2748e+05 2024-05-08 21:43:05,975 INFO [main.py:798]
{rank 0/64} MD step = 205200 step time: 00:00:00.359235 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:43:14,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205200 41040 121 1274.2 13262 -11988 -11988 8.6092 8.3528 3.9707 1.2752e+05 2024-05-08 21:43:52,205 INFO [main.py:798]
{rank 0/64} MD step = 205300 step time: 00:00:00.395332 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:43:59,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205300 41060 119.47 1103.6 13094 -11990 -11990 8.6124 8.3577 3.9731 1.276e+05 2024-05-08 21:44:39,097 INFO [main.py:798]
{rank 0/64} MD step = 205400 step time: 00:00:00.387923 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:44:45,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205400 41080 119.68 1013.4 13117 -12103 -12103 8.6175 8.3621 3.9762 1.2762e+05 2024-05-08 21:45:23,192 INFO [main.py:798]
{rank 0/64} MD step = 205500 step time: 00:00:00.370834 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:45:28,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205500 41100 118.04 933.38 12937 -12004 -12004 8.6219 8.3655 3.9781 1.2767e+05 2024-05-08 21:46:08,079 INFO [main.py:798]
{rank 0/64} MD step = 205600 step time: 00:00:00.366376 Performance: 35.880 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:46:14,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205600 41120 119.42 1070.7 13089 -12018 -12018 8.6249 8.3691 3.9793 1.2774e+05 2024-05-08 21:46:55,119 INFO [main.py:798]
{rank 0/64} MD step = 205700 step time: 00:00:00.363756 Performance: 35.880 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-08 21:47:00,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205700 41140 118.97 978.53 13039 -12061 -12061 8.6288 8.3747 3.9822 1.278e+05 2024-05-08 21:47:38,209 INFO [main.py:798]
{rank 0/64} MD step = 205800 step time: 00:00:00.362448 Performance: 35.882 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:47:45,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205800 41160 121.45 1237.8 13311 -12073 -12073 8.6315 8.38 3.9837 1.2788e+05 2024-05-08 21:48:23,830 INFO [main.py:798]
{rank 0/64} MD step = 205900 step time: 00:00:00.377665 Performance: 35.883 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:48:31,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205900 41180 120.71 1091.1 13230 -12139 -12139 8.6334 8.3856 3.9868 1.2791e+05 2024-05-08 21:49:10,572 INFO [main.py:798]
{rank 0/64} MD step = 206000 step time: 00:00:00.361802 Performance: 35.884 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:49:16,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206000 41200 120.42 1050.6 13198 -12147 -12147 8.6381 8.3908 3.9887 1.2798e+05 2024-05-08 21:49:53,832 INFO [main.py:798]
{rank 0/64} MD step = 206100 step time: 00:00:00.372187 Performance: 35.885 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:49:58,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206100 41220 120.84 1178.5 13244 -12066 -12066 8.6418 8.3958 3.9913 1.2804e+05 2024-05-08 21:50:40,204 INFO [main.py:798]
{rank 0/64} MD step = 206200 step time: 00:00:00.378859 Performance: 35.886 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:50:47,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206200 41240 120.2 1007.9 13175 -12167 -12167 8.6454 8.3995 3.9937 1.2806e+05 2024-05-08 21:51:25,632 INFO [main.py:798]
{rank 0/64} MD step = 206300 step time: 00:00:00.328029 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:51:33,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206300 41260 121.67 1057.9 13335 -12277 -12277 8.6504 8.403 3.9941 1.2813e+05 2024-05-08 21:52:11,803 INFO [main.py:798]
{rank 0/64} MD step = 206400 step time: 00:00:00.383786 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:52:18,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206400 41280 119.62 963.28 13110 -12147 -12147 8.6565 8.4045 3.9958 1.2817e+05 2024-05-08 21:52:58,100 INFO [main.py:798]
{rank 0/64} MD step = 206500 step time: 00:00:00.410265 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:53:04,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206500 41300 118.89 861.86 13031 -12169 -12169 8.6614 8.4075 3.9959 1.2823e+05 2024-05-08 21:53:43,424 INFO [main.py:798]
{rank 0/64} MD step = 206600 step time: 00:00:00.402648 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:53:48,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206600 41320 121.05 1111.7 13268 -12156 -12156 8.666 8.4105 3.9987 1.2831e+05 2024-05-08 21:54:29,905 INFO [main.py:798]
{rank 0/64} MD step = 206700 step time: 00:00:00.398845 Performance: 35.890 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:54:36,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206700 41340 120.55 1137.6 13213 -12075 -12075 8.6719 8.4136 4.0007 1.2836e+05 2024-05-08 21:55:14,148 INFO [main.py:798]
{rank 0/64} MD step = 206800 step time: 00:00:00.404881 Performance: 35.891 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:55:20,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206800 41360 121.32 1166.4 13297 -12130 -12130 8.6753 8.4148 4.003 1.2842e+05 2024-05-08 21:55:59,053 INFO [main.py:798]
{rank 0/64} MD step = 206900 step time: 00:00:00.373584 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:56:04,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206900 41380 118.52 1010.5 12990 -11979 -11979 8.6812 8.4187 4.0054 1.2847e+05 2024-05-08 21:56:41,805 INFO [main.py:798]
{rank 0/64} MD step = 207000 step time: 00:00:00.394560 Performance: 35.895 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:56:46,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207000 41400 118.42 1117.6 12978 -11861 -11861 8.6861 8.4212 4.0101 1.2854e+05 2024-05-08 21:57:26,685 INFO [main.py:798]
{rank 0/64} MD step = 207100 step time: 00:00:00.392742 Performance: 35.896 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:57:35,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207100 41420 119.29 1091.9 13074 -11983 -11983 8.6903 8.4218 4.0115 1.2858e+05 2024-05-08 21:58:14,599 INFO [main.py:798]
{rank 0/64} MD step = 207200 step time: 00:00:00.400925 Performance: 35.896 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:58:21,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207200 41440 122.12 1414.4 13385 -11971 -11971 8.6942 8.4255 4.0153 1.2863e+05 2024-05-08 21:58:58,970 INFO [main.py:798]
{rank 0/64} MD step = 207300 step time: 00:00:00.430612 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:59:06,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207300 41460 120.27 1080.7 13181 -12101 -12101 8.699 8.4285 4.0184 1.2867e+05 2024-05-08 21:59:44,142 INFO [main.py:798]
{rank 0/64} MD step = 207400 step time: 00:00:00.411675 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-08 21:59:52,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207400 41480 117.85 935.89 12916 -11980 -11980 8.7045 8.4324 4.021 1.2871e+05 2024-05-08 22:00:28,614 INFO [main.py:798]
{rank 0/64} MD step = 207500 step time: 00:00:00.373604 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-08 22:00:33,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207500 41500 120.49 1110.6 13206 -12096 -12096 8.7085 8.4348 4.0216 1.2875e+05 2024-05-08 22:01:11,964 INFO [main.py:798]
{rank 0/64} MD step = 207600 step time: 00:00:00.352658 Performance: 35.901 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-08 22:01:20,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207600 41520 119.33 1099.7 13078 -11979 -11979 8.713 8.4378 4.0252 1.2883e+05 2024-05-08 22:01:57,698 INFO [main.py:798]
{rank 0/64} MD step = 207700 step time: 00:00:00.375763 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:02:04,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207700 41540 118.75 873.33 13015 -12142 -12142 8.7172 8.4412 4.0275 1.2887e+05 2024-05-08 22:02:42,979 INFO [main.py:798]
{rank 0/64} MD step = 207800 step time: 00:00:00.364705 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:02:55,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207800 41560 121.38 1175.4 13303 -12128 -12128 8.7222 8.4447 4.0287 1.2894e+05 2024-05-08 22:03:34,357 INFO [main.py:798]
{rank 0/64} MD step = 207900 step time: 00:00:00.360581 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:03:41,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207900 41580 119.87 1017.5 13138 -12121 -12121 8.7267 8.4484 4.0312 1.29e+05 2024-05-08 22:04:19,520 INFO [main.py:798]
{rank 0/64} MD step = 208000 step time: 00:00:00.368965 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:04:25,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208000 41600 120.3 1194.2 13185 -11991 -11991 8.7283 8.4513 4.0314 1.2906e+05 2024-05-08 22:05:03,092 INFO [main.py:798]
{rank 0/64} MD step = 208100 step time: 00:00:00.396383 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:05:09,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208100 41620 121.39 1257.2 13304 -12047 -12047 8.7328 8.4553 4.0338 1.2908e+05 2024-05-08 22:05:48,096 INFO [main.py:798]
{rank 0/64} MD step = 208200 step time: 00:00:00.412158 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:05:54,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208200 41640 120.31 1122 13186 -12064 -12064 8.7361 8.458 4.0348 1.2913e+05 2024-05-08 22:06:31,765 INFO [main.py:798]
{rank 0/64} MD step = 208300 step time: 00:00:00.378366 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:06:40,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208300 41660 120.12 1202 13165 -11963 -11963 8.742 8.4611 4.0389 1.2921e+05 2024-05-08 22:07:20,531 INFO [main.py:798]
{rank 0/64} MD step = 208400 step time: 00:00:00.402323 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:07:30,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208400 41680 119.78 1023.3 13128 -12105 -12105 8.7475 8.4658 4.0399 1.2926e+05 2024-05-08 22:08:07,051 INFO [main.py:798]
{rank 0/64} MD step = 208500 step time: 00:00:00.380031 Performance: 35.908 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:08:21,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208500 41700 119.49 978.49 13096 -12118 -12118 8.7514 8.4698 4.0423 1.2932e+05 2024-05-08 22:08:56,117 INFO [main.py:798]
{rank 0/64} MD step = 208600 step time: 00:00:00.347124 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:09:12,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208600 41720 120.81 1172.1 13241 -12069 -12069 8.7575 8.4743 4.044 1.2936e+05 2024-05-08 22:09:49,754 INFO [main.py:798]
{rank 0/64} MD step = 208700 step time: 00:00:00.381088 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:09:56,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208700 41740 119.08 984.92 13051 -12066 -12066 8.7606 8.4782 4.0451 1.2941e+05 2024-05-08 22:10:34,879 INFO [main.py:798]
{rank 0/64} MD step = 208800 step time: 00:00:00.370774 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:10:43,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208800 41760 119.35 1164.6 13081 -11916 -11916 8.7659 8.4829 4.0464 1.2948e+05 2024-05-08 22:11:19,516 INFO [main.py:798]
{rank 0/64} MD step = 208900 step time: 00:00:00.402168 Performance: 35.908 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:11:26,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208900 41780 120.48 1138.1 13205 -12067 -12067 8.7704 8.4848 4.0483 1.2952e+05 2024-05-08 22:12:05,185 INFO [main.py:798]
{rank 0/64} MD step = 209000 step time: 00:00:00.415254 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:12:17,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209000 41800 120.64 1002.5 13223 -12220 -12220 8.7738 8.4881 4.052 1.2958e+05 2024-05-08 22:12:55,591 INFO [main.py:798]
{rank 0/64} MD step = 209100 step time: 00:00:00.381386 Performance: 35.908 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:13:00,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209100 41820 118.83 763.44 13024 -12261 -12261 8.7778 8.4929 4.0522 1.2967e+05 2024-05-08 22:13:40,531 INFO [main.py:798]
{rank 0/64} MD step = 209200 step time: 00:00:00.382252 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:13:46,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209200 41840 121.8 1285.6 13349 -12064 -12064 8.7826 8.4998 4.0543 1.2974e+05 2024-05-08 22:14:24,656 INFO [main.py:798]
{rank 0/64} MD step = 209300 step time: 00:00:00.373603 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:14:32,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209300 41860 119.5 1088.6 13097 -12008 -12008 8.7885 8.5038 4.0562 1.2979e+05 2024-05-08 22:15:11,089 INFO [main.py:798]
{rank 0/64} MD step = 209400 step time: 00:00:00.383921 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:15:24,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209400 41880 120.82 1079.2 13242 -12163 -12163 8.7924 8.5068 4.0568 1.2982e+05 2024-05-08 22:16:01,191 INFO [main.py:798]
{rank 0/64} MD step = 209500 step time: 00:00:00.403849 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:16:11,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209500 41900 118.38 1020.8 12974 -11954 -11954 8.7974 8.5113 4.0587 1.2988e+05 2024-05-08 22:16:49,691 INFO [main.py:798]
{rank 0/64} MD step = 209600 step time: 00:00:00.426962 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:16:58,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209600 41920 117.25 911.65 12851 -11939 -11939 8.8011 8.5146 4.0617 1.2995e+05 2024-05-08 22:17:36,436 INFO [main.py:798]
{rank 0/64} MD step = 209700 step time: 00:00:00.406049 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:17:43,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209700 41940 119.76 1189.6 13126 -11936 -11936 8.8055 8.5167 4.0621 1.3001e+05 2024-05-08 22:18:22,010 INFO [main.py:798]
{rank 0/64} MD step = 209800 step time: 00:00:00.368381 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:18:27,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209800 41960 118.31 909.4 12967 -12058 -12058 8.8096 8.5202 4.0647 1.3001e+05 2024-05-08 22:19:04,471 INFO [main.py:798]
{rank 0/64} MD step = 209900 step time: 00:00:00.363269 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:19:10,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209900 41980 119.52 1144.6 13100 -11955 -11955 8.8139 8.5235 4.0646 1.301e+05 2024-05-08 22:19:47,963 INFO [main.py:798]
{rank 0/64} MD step = 210000 step time: 00:00:00.371651 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:19:52,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210000 42000 120.86 1018.6 13246 -12228 -12228 8.8172 8.5253 4.065 1.3013e+05 2024-05-08 22:20:31,971 INFO [main.py:798]
{rank 0/64} MD step = 210100 step time: 00:00:00.394823 Performance: 35.917 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:20:48,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210100 42020 119.46 1079.4 13093 -12013 -12013 8.8198 8.5286 4.0669 1.3021e+05 2024-05-08 22:21:26,108 INFO [main.py:798]
{rank 0/64} MD step = 210200 step time: 00:00:00.418074 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:21:31,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210200 42040 119.43 931.61 13090 -12158 -12158 8.8227 8.5326 4.0666 1.3025e+05 2024-05-08 22:22:11,510 INFO [main.py:798]
{rank 0/64} MD step = 210300 step time: 00:00:00.415813 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:22:23,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210300 42060 120.4 1237.8 13195 -11958 -11958 8.8278 8.5362 4.0671 1.3032e+05 2024-05-08 22:22:59,476 INFO [main.py:798]
{rank 0/64} MD step = 210400 step time: 00:00:00.384166 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-08 22:23:05,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210400 42080 120.4 1140.4 13196 -12055 -12055 8.832 8.5388 4.0692 1.3034e+05 2024-05-08 22:23:42,468 INFO [main.py:798]
{rank 0/64} MD step = 210500 step time: 00:00:00.378905 Performance: 35.917 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:23:49,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210500 42100 119.84 1009.7 13135 -12125 -12125 8.835 8.5455 4.0704 1.3044e+05 2024-05-08 22:24:27,490 INFO [main.py:798]
{rank 0/64} MD step = 210600 step time: 00:00:00.395372 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:24:33,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210600 42120 118.1 866.16 12944 -12078 -12078 8.8386 8.5498 4.0715 1.3045e+05 2024-05-08 22:25:11,017 INFO [main.py:798]
{rank 0/64} MD step = 210700 step time: 00:00:00.362868 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:25:16,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210700 42140 120.45 1156.1 13201 -12045 -12045 8.843 8.5537 4.0727 1.3052e+05 2024-05-08 22:25:56,840 INFO [main.py:798]
{rank 0/64} MD step = 210800 step time: 00:00:00.392820 Performance: 35.921 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:26:05,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210800 42160 119.78 1022.6 13128 -12105 -12105 8.8473 8.5596 4.075 1.3057e+05 2024-05-08 22:26:42,074 INFO [main.py:798]
{rank 0/64} MD step = 210900 step time: 00:00:00.354997 Performance: 35.922 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:26:48,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210900 42180 120.67 1155.6 13226 -12070 -12070 8.8497 8.5658 4.0771 1.3063e+05 2024-05-08 22:27:25,787 INFO [main.py:798]
{rank 0/64} MD step = 211000 step time: 00:00:00.343223 Performance: 35.923 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:27:35,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211000 42200 121.51 1128.5 13317 -12189 -12189 8.8562 8.5687 4.0786 1.307e+05 2024-05-08 22:28:10,423 INFO [main.py:798]
{rank 0/64} MD step = 211100 step time: 00:00:00.361533 Performance: 35.925 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:28:16,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211100 42220 118.94 889.55 13036 -12147 -12147 8.8595 8.5734 4.0804 1.3075e+05 2024-05-08 22:28:54,513 INFO [main.py:798]
{rank 0/64} MD step = 211200 step time: 00:00:00.381530 Performance: 35.926 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:29:01,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211200 42240 118.29 752.99 12965 -12212 -12212 8.8607 8.5796 4.0805 1.3081e+05 2024-05-08 22:29:39,866 INFO [main.py:798]
{rank 0/64} MD step = 211300 step time: 00:00:00.354665 Performance: 35.927 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:29:46,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211300 42260 120.93 1047.6 13254 -12206 -12206 8.8633 8.5839 4.0829 1.3088e+05 2024-05-08 22:30:25,445 INFO [main.py:798]
{rank 0/64} MD step = 211400 step time: 00:00:00.409855 Performance: 35.928 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:30:33,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211400 42280 120.05 1008.1 13158 -12150 -12150 8.8665 8.5872 4.0837 1.3095e+05 2024-05-08 22:31:13,268 INFO [main.py:798]
{rank 0/64} MD step = 211500 step time: 00:00:00.378429 Performance: 35.928 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:31:19,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211500 42300 119.08 891.37 13052 -12160 -12160 8.8696 8.5916 4.0862 1.3099e+05 2024-05-08 22:31:57,299 INFO [main.py:798]
{rank 0/64} MD step = 211600 step time: 00:00:00.371966 Performance: 35.929 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:32:03,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211600 42320 120.1 1136.1 13163 -12027 -12027 8.8736 8.5943 4.0864 1.3107e+05 2024-05-08 22:32:41,371 INFO [main.py:798]
{rank 0/64} MD step = 211700 step time: 00:00:00.357453 Performance: 35.931 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:32:48,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211700 42340 119.56 1049.8 13104 -12054 -12054 8.8791 8.5985 4.0874 1.3114e+05 2024-05-08 22:33:26,831 INFO [main.py:798]
{rank 0/64} MD step = 211800 step time: 00:00:00.395232 Performance: 35.932 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:33:35,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211800 42360 120.14 902.69 13168 -12265 -12265 8.8841 8.6033 4.089 1.3115e+05 2024-05-08 22:34:13,209 INFO [main.py:798]
{rank 0/64} MD step = 211900 step time: 00:00:00.391251 Performance: 35.932 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-08 22:34:19,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211900 42380 118.28 939.55 12963 -12024 -12024 8.8862 8.6057 4.0918 1.3125e+05 2024-05-08 22:34:56,798 INFO [main.py:798]
{rank 0/64} MD step = 212000 step time: 00:00:00.388787 Performance: 35.934 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:35:01,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212000 42400 120.04 1037.6 13156 -12118 -12118 8.8909 8.6099 4.0959 1.3128e+05 2024-05-08 22:35:40,370 INFO [main.py:798]
{rank 0/64} MD step = 212100 step time: 00:00:00.426119 Performance: 35.936 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:35:46,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212100 42420 120.18 1268.5 13172 -11903 -11903 8.8926 8.6137 4.0963 1.3136e+05 2024-05-08 22:36:25,869 INFO [main.py:798]
{rank 0/64} MD step = 212200 step time: 00:00:00.440855 Performance: 35.936 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:36:32,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212200 42440 118.75 869.61 13015 -12145 -12145 8.896 8.6192 4.0966 1.3143e+05 2024-05-08 22:37:09,847 INFO [main.py:798]
{rank 0/64} MD step = 212300 step time: 00:00:00.380188 Performance: 35.938 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:37:19,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212300 42460 118.9 792.37 13032 -12240 -12240 8.901 8.6231 4.0988 1.3147e+05 2024-05-08 22:37:56,901 INFO [main.py:798]
{rank 0/64} MD step = 212400 step time: 00:00:00.376598 Performance: 35.938 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:38:03,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212400 42480 120.59 874.6 13217 -12342 -12342 8.9031 8.6266 4.0999 1.3152e+05 2024-05-08 22:38:41,333 INFO [main.py:798]
{rank 0/64} MD step = 212500 step time: 00:00:00.396112 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:38:48,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212500 42500 119.06 900.18 13050 -12149 -12149 8.9064 8.6307 4.1011 1.3158e+05 2024-05-08 22:39:25,585 INFO [main.py:798]
{rank 0/64} MD step = 212600 step time: 00:00:00.382758 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:39:38,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212600 42520 121.15 1171.1 13279 -12108 -12108 8.911 8.6345 4.1051 1.3166e+05 2024-05-08 22:40:17,279 INFO [main.py:798]
{rank 0/64} MD step = 212700 step time: 00:00:00.363525 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:40:25,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212700 42540 119.24 951.25 13069 -12117 -12117 8.9171 8.6403 4.1079 1.3172e+05 2024-05-08 22:41:03,480 INFO [main.py:798]
{rank 0/64} MD step = 212800 step time: 00:00:00.374774 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:41:12,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212800 42560 118.58 953.25 12996 -12043 -12043 8.9224 8.6475 4.1082 1.3177e+05 2024-05-08 22:41:50,655 INFO [main.py:798]
{rank 0/64} MD step = 212900 step time: 00:00:00.355678 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:41:57,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212900 42580 119.26 1145.5 13071 -11926 -11926 8.9252 8.6517 4.1074 1.3186e+05 2024-05-08 22:42:35,913 INFO [main.py:798]
{rank 0/64} MD step = 213000 step time: 00:00:00.387187 Performance: 35.942 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:42:44,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213000 42600 120.17 1162.5 13171 -12008 -12008 8.9282 8.6561 4.1095 1.3188e+05 2024-05-08 22:43:21,745 INFO [main.py:798]
{rank 0/64} MD step = 213100 step time: 00:00:00.432144 Performance: 35.942 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:43:30,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213100 42620 118.75 1123 13015 -11892 -11892 8.9325 8.6612 4.112 1.3192e+05 2024-05-08 22:44:08,151 INFO [main.py:798]
{rank 0/64} MD step = 213200 step time: 00:00:00.405068 Performance: 35.943 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:44:14,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213200 42640 119.1 1058.8 13054 -11995 -11995 8.9368 8.6664 4.1127 1.3199e+05 2024-05-08 22:44:53,688 INFO [main.py:798]
{rank 0/64} MD step = 213300 step time: 00:00:00.416569 Performance: 35.944 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:45:00,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213300 42660 121.4 1228.8 13305 -12076 -12076 8.9415 8.6709 4.116 1.32e+05 2024-05-08 22:45:38,407 INFO [main.py:798]
{rank 0/64} MD step = 213400 step time: 00:00:00.406057 Performance: 35.945 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:45:45,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213400 42680 118.68 988.92 13008 -12019 -12019 8.9438 8.6747 4.1167 1.3208e+05 2024-05-08 22:46:23,464 INFO [main.py:798]
{rank 0/64} MD step = 213500 step time: 00:00:00.367430 Performance: 35.946 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:46:30,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213500 42700 120.76 1182.3 13235 -12053 -12053 8.9487 8.6793 4.1202 1.3211e+05 2024-05-08 22:47:08,464 INFO [main.py:798]
{rank 0/64} MD step = 213600 step time: 00:00:00.359385 Performance: 35.947 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:47:15,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213600 42720 120.99 1244.4 13260 -12016 -12016 8.9511 8.6822 4.1226 1.3219e+05 2024-05-08 22:47:53,283 INFO [main.py:798]
{rank 0/64} MD step = 213700 step time: 00:00:00.371345 Performance: 35.948 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:48:01,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213700 42740 119.87 1054 13138 -12084 -12084 8.9547 8.6866 4.125 1.3221e+05 2024-05-08 22:48:39,960 INFO [main.py:798]
{rank 0/64} MD step = 213800 step time: 00:00:00.340421 Performance: 35.949 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:48:46,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213800 42760 119.89 1145.3 13140 -11994 -11994 8.9591 8.691 4.1254 1.3229e+05 2024-05-08 22:49:22,568 INFO [main.py:798]
{rank 0/64} MD step = 213900 step time: 00:00:00.410405 Performance: 35.951 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:49:29,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213900 42780 120.05 997.32 13158 -12160 -12160 8.9624 8.6963 4.1279 1.3235e+05 2024-05-08 22:50:08,544 INFO [main.py:798]
{rank 0/64} MD step = 214000 step time: 00:00:00.388534 Performance: 35.951 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-08 22:50:15,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214000 42800 120.05 1013.5 13158 -12144 -12144 8.9666 8.6999 4.1277 1.3239e+05 2024-05-08 22:50:57,955 INFO [main.py:798]
{rank 0/64} MD step = 214100 step time: 00:00:00.347846 Performance: 35.951 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-08 22:51:03,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214100 42820 119.04 805.03 13046 -12241 -12241 8.9709 8.7061 4.129 1.3242e+05 2024-05-08 22:51:42,199 INFO [main.py:798]
{rank 0/64} MD step = 214200 step time: 00:00:00.370234 Performance: 35.952 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-08 22:51:48,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214200 42840 120.37 1364.1 13193 -11829 -11829 8.9747 8.7104 4.1307 1.325e+05 2024-05-08 22:52:27,184 INFO [main.py:798]
{rank 0/64} MD step = 214300 step time: 00:00:00.336017 Performance: 35.953 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-08 22:52:32,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214300 42860 119.74 1176.4 13123 -11947 -11947 8.9788 8.7143 4.1324 1.3254e+05 2024-05-08 22:53:12,418 INFO [main.py:798]
{rank 0/64} MD step = 214400 step time: 00:00:00.358973 Performance: 35.954 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-08 22:53:18,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214400 42880 122.17 1471.9 13390 -11918 -11918 8.9865 8.7187 4.1358 1.3263e+05 2024-05-08 22:53:57,879 INFO [main.py:798]
{rank 0/64} MD step = 214500 step time: 00:00:00.405065 Performance: 35.955 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 22:54:06,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214500 42900 119.66 1179.9 13115 -11935 -11935 8.9892 8.7238 4.1349 1.3268e+05 2024-05-08 22:54:44,656 INFO [main.py:798]
{rank 0/64} MD step = 214600 step time: 00:00:00.386850 Performance: 35.956 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 22:54:51,270 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214600 42920 120.3 1111 13185 -12074 -12074 8.9952 8.7289 4.1364 1.3272e+05 2024-05-08 22:55:28,703 INFO [main.py:798]
{rank 0/64} MD step = 214700 step time: 00:00:00.366000 Performance: 35.957 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 22:55:40,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214700 42940 119.09 1172 13052 -11880 -11880 8.9996 8.7321 4.138 1.328e+05 2024-05-08 22:56:17,782 INFO [main.py:798]
{rank 0/64} MD step = 214800 step time: 00:00:00.406391 Performance: 35.957 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 22:56:23,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214800 42960 120.09 993.53 13162 -12169 -12169 9.0043 8.7356 4.1412 1.328e+05 2024-05-08 22:57:01,868 INFO [main.py:798]
{rank 0/64} MD step = 214900 step time: 00:00:00.381147 Performance: 35.958 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 22:57:08,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214900 42980 118.5 819.81 12988 -12168 -12168 9.0087 8.7405 4.1439 1.3285e+05 2024-05-08 22:57:47,303 INFO [main.py:798]
{rank 0/64} MD step = 215000 step time: 00:00:00.381638 Performance: 35.959 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 22:58:01,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215000 43000 121.17 1115.1 13281 -12166 -12166 9.0123 8.7429 4.1467 1.3292e+05 2024-05-08 22:58:37,434 INFO [main.py:798]
{rank 0/64} MD step = 215100 step time: 00:00:00.391423 Performance: 35.958 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 22:58:43,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215100 43020 120.04 1038.4 13157 -12119 -12119 9.0169 8.7473 4.1476 1.3294e+05 2024-05-08 22:59:20,497 INFO [main.py:798]
{rank 0/64} MD step = 215200 step time: 00:00:00.386187 Performance: 35.960 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 22:59:35,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215200 43040 117.99 894.63 12932 -12037 -12037 9.0215 8.7513 4.1507 1.3299e+05 2024-05-08 23:00:12,876 INFO [main.py:798]
{rank 0/64} MD step = 215300 step time: 00:00:00.371474 Performance: 35.959 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 23:00:19,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215300 43060 117.9 807.42 12923 -12115 -12115 9.026 8.7564 4.1513 1.3309e+05 2024-05-08 23:00:58,605 INFO [main.py:798]
{rank 0/64} MD step = 215400 step time: 00:00:00.446083 Performance: 35.959 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 23:01:05,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215400 43080 119.15 864.29 13059 -12194 -12194 9.0308 8.7626 4.1545 1.3313e+05 2024-05-08 23:01:43,952 INFO [main.py:798]
{rank 0/64} MD step = 215500 step time: 00:00:00.372331 Performance: 35.960 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 23:01:50,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215500 43100 118.56 956.91 12994 -12037 -12037 9.0345 8.765 4.1564 1.3321e+05 2024-05-08 23:02:27,572 INFO [main.py:798]
{rank 0/64} MD step = 215600 step time: 00:00:00.340478 Performance: 35.962 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 23:02:35,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215600 43120 120.97 1194.4 13258 -12064 -12064 9.0401 8.769 4.1574 1.3326e+05 2024-05-08 23:03:12,536 INFO [main.py:798]
{rank 0/64} MD step = 215700 step time: 00:00:00.388098 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 23:03:23,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215700 43140 120.89 1352.3 13250 -11897 -11897 9.0444 8.7721 4.1616 1.3331e+05 2024-05-08 23:04:00,736 INFO [main.py:798]
{rank 0/64} MD step = 215800 step time: 00:00:00.394703 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 23:04:08,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215800 43160 120.49 1167.5 13206 -12038 -12038 9.0475 8.7772 4.1638 1.3334e+05 2024-05-08 23:04:45,717 INFO [main.py:798]
{rank 0/64} MD step = 215900 step time: 00:00:00.388289 Performance: 35.964 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 23:04:51,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215900 43180 119.98 1055.6 13150 -12094 -12094 9.053 8.7835 4.1659 1.3343e+05 2024-05-08 23:05:31,773 INFO [main.py:798]
{rank 0/64} MD step = 216000 step time: 00:00:00.421004 Performance: 35.965 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 23:05:41,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216000 43200 118.45 1071.1 12983 -11912 -11912 9.0579 8.7883 4.1675 1.3349e+05 2024-05-08 23:06:18,891 INFO [main.py:798]
{rank 0/64} MD step = 216100 step time: 00:00:00.368778 Performance: 35.965 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 23:06:29,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216100 43220 119.84 1386.7 13135 -11748 -11748 9.0625 8.793 4.1691 1.3352e+05 2024-05-08 23:07:05,864 INFO [main.py:798]
{rank 0/64} MD step = 216200 step time: 00:00:00.367706 Performance: 35.965 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 23:07:12,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216200 43240 119.03 1058 13046 -11988 -11988 9.0682 8.7943 4.1723 1.3356e+05 2024-05-08 23:07:50,162 INFO [main.py:798]
{rank 0/64} MD step = 216300 step time: 00:00:00.367251 Performance: 35.967 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 23:07:57,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216300 43260 121.06 1292.8 13269 -11976 -11976 9.0747 8.7998 4.1732 1.336e+05 2024-05-08 23:08:34,734 INFO [main.py:798]
{rank 0/64} MD step = 216400 step time: 00:00:00.361691 Performance: 35.968 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 23:08:41,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216400 43280 120.37 1294.7 13193 -11898 -11898 9.081 8.8039 4.1761 1.3368e+05 2024-05-08 23:09:18,958 INFO [main.py:798]
{rank 0/64} MD step = 216500 step time: 00:00:00.375160 Performance: 35.969 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:09:25,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216500 43300 120.84 1006.6 13245 -12238 -12238 9.0855 8.807 4.1781 1.3365e+05 2024-05-08 23:10:06,160 INFO [main.py:798]
{rank 0/64} MD step = 216600 step time: 00:00:00.378540 Performance: 35.969 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:10:12,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216600 43320 120.62 1323.6 13220 -11897 -11897 9.0898 8.8123 4.1788 1.3376e+05 2024-05-08 23:10:50,848 INFO [main.py:798]
{rank 0/64} MD step = 216700 step time: 00:00:00.356669 Performance: 35.971 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:10:57,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216700 43340 119.66 895 13115 -12220 -12220 9.0926 8.8188 4.1811 1.3377e+05 2024-05-08 23:11:34,681 INFO [main.py:798]
{rank 0/64} MD step = 216800 step time: 00:00:00.371259 Performance: 35.972 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:11:40,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216800 43360 121.27 1174.8 13292 -12117 -12117 9.0979 8.8238 4.1839 1.3385e+05 2024-05-08 23:12:19,241 INFO [main.py:798]
{rank 0/64} MD step = 216900 step time: 00:00:00.386723 Performance: 35.973 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:12:25,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216900 43380 120.48 1137.5 13204 -12067 -12067 9.1024 8.8271 4.1849 1.3389e+05 2024-05-08 23:13:03,498 INFO [main.py:798]
{rank 0/64} MD step = 217000 step time: 00:00:00.383489 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:13:11,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217000 43400 119.17 947.46 13061 -12113 -12113 9.1057 8.833 4.1883 1.3396e+05 2024-05-08 23:13:49,704 INFO [main.py:798]
{rank 0/64} MD step = 217100 step time: 00:00:00.366526 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:13:59,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217100 43420 116.77 737.75 12798 -12061 -12061 9.1115 8.8366 4.191 1.34e+05 2024-05-08 23:14:37,703 INFO [main.py:798]
{rank 0/64} MD step = 217200 step time: 00:00:00.349893 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:14:45,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217200 43440 120.71 1066.6 13230 -12163 -12163 9.1147 8.8414 4.1939 1.3404e+05 2024-05-08 23:15:23,905 INFO [main.py:798]
{rank 0/64} MD step = 217300 step time: 00:00:00.375990 Performance: 35.976 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:15:32,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217300 43460 119.21 957.58 13065 -12108 -12108 9.1184 8.8468 4.1979 1.3412e+05 2024-05-08 23:16:10,878 INFO [main.py:798]
{rank 0/64} MD step = 217400 step time: 00:00:00.376082 Performance: 35.976 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:16:17,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217400 43480 119.66 1171.1 13115 -11944 -11944 9.123 8.8504 4.1999 1.3418e+05 2024-05-08 23:16:56,660 INFO [main.py:798]
{rank 0/64} MD step = 217500 step time: 00:00:00.443904 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:17:04,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217500 43500 121.29 1285.1 13293 -12008 -12008 9.1275 8.8551 4.2027 1.3423e+05 2024-05-08 23:17:43,989 INFO [main.py:798]
{rank 0/64} MD step = 217600 step time: 00:00:00.437186 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:17:50,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217600 43520 121.65 1245 13333 -12088 -12088 9.131 8.8597 4.2057 1.3429e+05 2024-05-08 23:18:28,154 INFO [main.py:798]
{rank 0/64} MD step = 217700 step time: 00:00:00.387240 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:18:36,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217700 43540 118.9 863.9 13031 -12167 -12167 9.1354 8.8654 4.2072 1.3434e+05 2024-05-08 23:19:14,052 INFO [main.py:798]
{rank 0/64} MD step = 217800 step time: 00:00:00.403676 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:19:20,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217800 43560 119.64 826.93 13113 -12286 -12286 9.1378 8.8728 4.2076 1.3434e+05 2024-05-08 23:19:59,449 INFO [main.py:798]
{rank 0/64} MD step = 217900 step time: 00:00:00.362752 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:20:06,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217900 43580 119.28 1028.6 13073 -12045 -12045 9.1417 8.8781 4.2092 1.344e+05 2024-05-08 23:20:45,298 INFO [main.py:798]
{rank 0/64} MD step = 218000 step time: 00:00:00.366472 Performance: 35.981 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:20:53,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218000 43600 120.6 1098.1 13217 -12119 -12119 9.1449 8.8849 4.2113 1.3446e+05 2024-05-08 23:21:31,775 INFO [main.py:798]
{rank 0/64} MD step = 218100 step time: 00:00:00.369108 Performance: 35.981 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:21:39,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218100 43620 119.47 1067 13094 -12027 -12027 9.1498 8.8887 4.2139 1.3448e+05 2024-05-08 23:22:18,729 INFO [main.py:798]
{rank 0/64} MD step = 218200 step time: 00:00:00.385429 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:22:26,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218200 43640 120.75 960.12 13234 -12274 -12274 9.1534 8.8933 4.2188 1.3453e+05 2024-05-08 23:23:05,894 INFO [main.py:798]
{rank 0/64} MD step = 218300 step time: 00:00:00.384631 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:23:12,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218300 43660 120.28 960.39 13183 -12223 -12223 9.1569 8.8974 4.2205 1.3458e+05 2024-05-08 23:23:49,538 INFO [main.py:798]
{rank 0/64} MD step = 218400 step time: 00:00:00.391609 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:23:58,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218400 43680 119.49 1045.2 13096 -12051 -12051 9.1624 8.9008 4.2263 1.3467e+05 2024-05-08 23:24:37,022 INFO [main.py:798]
{rank 0/64} MD step = 218500 step time: 00:00:00.418634 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:24:47,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218500 43700 119.22 911.79 13066 -12155 -12155 9.1669 8.906 4.2277 1.3469e+05 2024-05-08 23:25:24,891 INFO [main.py:798]
{rank 0/64} MD step = 218600 step time: 00:00:00.380581 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:25:40,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218600 43720 120.16 884.85 13169 -12284 -12284 9.1716 8.912 4.23 1.3472e+05 2024-05-08 23:26:19,017 INFO [main.py:798]
{rank 0/64} MD step = 218700 step time: 00:00:00.392995 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:26:23,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218700 43740 121.59 1063.7 13326 -12263 -12263 9.1752 8.917 4.2327 1.3482e+05 2024-05-08 23:27:06,584 INFO [main.py:798]
{rank 0/64} MD step = 218800 step time: 00:00:00.403395 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:27:14,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218800 43760 121.04 1071 13266 -12195 -12195 9.1778 8.9204 4.2338 1.3488e+05 2024-05-08 23:27:51,000 INFO [main.py:798]
{rank 0/64} MD step = 218900 step time: 00:00:00.360710 Performance: 35.983 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:27:57,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218900 43780 118.72 744.81 13011 -12267 -12267 9.183 8.9235 4.2344 1.3492e+05 2024-05-08 23:28:34,276 INFO [main.py:798]
{rank 0/64} MD step = 219000 step time: 00:00:00.374349 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:28:45,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219000 43800 119.69 672 13118 -12446 -12446 9.1889 8.9274 4.2357 1.35e+05 2024-05-08 23:29:22,227 INFO [main.py:798]
{rank 0/64} MD step = 219100 step time: 00:00:00.431473 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:29:29,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219100 43820 121.2 872.84 13284 -12411 -12411 9.1932 8.9334 4.2393 1.3504e+05 2024-05-08 23:30:06,785 INFO [main.py:798]
{rank 0/64} MD step = 219200 step time: 00:00:00.404324 Performance: 35.986 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:30:13,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219200 43840 118.66 858.61 13006 -12147 -12147 9.1968 8.9374 4.2426 1.3514e+05 2024-05-08 23:30:53,442 INFO [main.py:798]
{rank 0/64} MD step = 219300 step time: 00:00:00.430990 Performance: 35.986 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:30:59,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219300 43860 117.4 701.47 12868 -12166 -12166 9.2034 8.9411 4.2451 1.3515e+05 2024-05-08 23:31:39,176 INFO [main.py:798]
{rank 0/64} MD step = 219400 step time: 00:00:00.382936 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:31:48,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219400 43880 120.15 1048 13168 -12120 -12120 9.2071 8.9444 4.2472 1.3522e+05 2024-05-08 23:32:26,763 INFO [main.py:798]
{rank 0/64} MD step = 219500 step time: 00:00:00.381761 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:32:34,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219500 43900 120.29 796.29 13183 -12387 -12387 9.2107 8.9513 4.248 1.353e+05 2024-05-08 23:33:12,049 INFO [main.py:798]
{rank 0/64} MD step = 219600 step time: 00:00:00.421931 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:33:38,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219600 43920 121.88 1185.4 13359 -12173 -12173 9.218 8.9558 4.2518 1.3533e+05 2024-05-08 23:34:17,449 INFO [main.py:798]
{rank 0/64} MD step = 219700 step time: 00:00:00.402365 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:34:36,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219700 43940 119.71 835.13 13120 -12285 -12285 9.22 8.9605 4.2533 1.3539e+05 2024-05-08 23:35:14,493 INFO [main.py:798]
{rank 0/64} MD step = 219800 step time: 00:00:00.392635 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:35:21,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219800 43960 121.01 1013.5 13263 -12249 -12249 9.2247 8.9671 4.2548 1.3543e+05 2024-05-08 23:36:00,739 INFO [main.py:798]
{rank 0/64} MD step = 219900 step time: 00:00:00.393884 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:36:06,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219900 43980 122.14 1078.9 13387 -12308 -12308 9.2282 8.9722 4.2557 1.3552e+05 2024-05-08 23:36:46,607 INFO [main.py:798]
{rank 0/64} MD step = 220000 step time: 00:00:00.376903 Performance: 35.981 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:36:52,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220000 44000 120.26 1070.1 13180 -12110 -12110 9.2311 8.9753 4.2566 1.3559e+05 2024-05-08 23:37:30,842 INFO [main.py:798]
{rank 0/64} MD step = 220100 step time: 00:00:00.393671 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:37:36,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220100 44020 120.8 1196.1 13240 -12044 -12044 9.2343 8.9801 4.2589 1.3567e+05 2024-05-08 23:38:14,980 INFO [main.py:798]
{rank 0/64} MD step = 220200 step time: 00:00:00.392379 Performance: 35.983 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:38:23,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220200 44040 119.47 799.45 13094 -12294 -12294 9.2393 8.9828 4.2612 1.3568e+05 2024-05-08 23:39:00,631 INFO [main.py:798]
{rank 0/64} MD step = 220300 step time: 00:00:00.382009 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:39:08,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220300 44060 119.63 937.06 13111 -12174 -12174 9.244 8.9879 4.2627 1.3575e+05 2024-05-08 23:39:44,984 INFO [main.py:798]
{rank 0/64} MD step = 220400 step time: 00:00:00.393752 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:39:53,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220400 44080 121.14 1134 13277 -12143 -12143 9.2494 8.9922 4.2649 1.3577e+05 2024-05-08 23:40:32,590 INFO [main.py:798]
{rank 0/64} MD step = 220500 step time: 00:00:00.426504 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:40:44,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220500 44100 118.55 768.21 12993 -12225 -12225 9.2541 8.9968 4.2657 1.3585e+05 2024-05-08 23:41:23,195 INFO [main.py:798]
{rank 0/64} MD step = 220600 step time: 00:00:00.385390 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 23:41:29,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220600 44120 119.71 1018 13120 -12102 -12102 9.2597 9.0015 4.2676 1.3592e+05 2024-05-08 23:42:07,018 INFO [main.py:798]
{rank 0/64} MD step = 220700 step time: 00:00:00.379521 Performance: 35.986 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:42:12,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220700 44140 119.51 854.25 13098 -12244 -12244 9.2635 9.0061 4.269 1.3593e+05 2024-05-08 23:42:48,550 INFO [main.py:798]
{rank 0/64} MD step = 220800 step time: 00:00:00.385051 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:42:54,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220800 44160 119.74 1023.1 13123 -12100 -12100 9.2682 9.0107 4.2699 1.3603e+05 2024-05-08 23:43:35,506 INFO [main.py:798]
{rank 0/64} MD step = 220900 step time: 00:00:00.397076 Performance: 35.989 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:43:41,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220900 44180 118.98 972.27 13040 -12068 -12068 9.2709 9.0154 4.2716 1.3608e+05 2024-05-08 23:44:20,663 INFO [main.py:798]
{rank 0/64} MD step = 221000 step time: 00:00:00.405923 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:44:26,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221000 44200 120.09 995.55 13162 -12166 -12166 9.276 9.0205 4.2733 1.3612e+05 2024-05-08 23:45:03,712 INFO [main.py:798]
{rank 0/64} MD step = 221100 step time: 00:00:00.381606 Performance: 35.991 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:45:15,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221100 44220 121.74 1095.4 13343 -12248 -12248 9.2811 9.026 4.2738 1.3616e+05 2024-05-08 23:45:54,415 INFO [main.py:798]
{rank 0/64} MD step = 221200 step time: 00:00:00.423880 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:45:59,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221200 44240 121.27 1243 13292 -12049 -12049 9.286 9.0307 4.2763 1.3625e+05 2024-05-08 23:46:39,059 INFO [main.py:798]
{rank 0/64} MD step = 221300 step time: 00:00:00.347253 Performance: 35.991 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:46:46,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221300 44260 121.55 1220.5 13323 -12102 -12102 9.2895 9.0348 4.2786 1.3629e+05 2024-05-08 23:47:24,331 INFO [main.py:798]
{rank 0/64} MD step = 221400 step time: 00:00:00.408728 Performance: 35.992 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:47:30,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221400 44280 120.95 1028.1 13256 -12228 -12228 9.2925 9.0397 4.2815 1.3633e+05 2024-05-08 23:48:09,486 INFO [main.py:798]
{rank 0/64} MD step = 221500 step time: 00:00:00.386080 Performance: 35.993 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:48:16,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221500 44300 120.91 1072.4 13252 -12179 -12179 9.2957 9.0433 4.2832 1.3636e+05 2024-05-08 23:48:53,762 INFO [main.py:798]
{rank 0/64} MD step = 221600 step time: 00:00:00.365613 Performance: 35.995 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:49:02,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221600 44320 119.96 1048.4 13147 -12099 -12099 9.2992 9.049 4.2845 1.3642e+05 2024-05-08 23:49:41,629 INFO [main.py:798]
{rank 0/64} MD step = 221700 step time: 00:00:00.394536 Performance: 35.995 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:49:49,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221700 44340 118.69 1067.7 13009 -11941 -11941 9.3038 9.0557 4.2874 1.3652e+05 2024-05-08 23:50:27,712 INFO [main.py:798]
{rank 0/64} MD step = 221800 step time: 00:00:00.375191 Performance: 35.995 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:50:35,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221800 44360 120.13 1231.2 13166 -11935 -11935 9.3063 9.0607 4.289 1.3658e+05 2024-05-08 23:51:13,098 INFO [main.py:798]
{rank 0/64} MD step = 221900 step time: 00:00:00.379540 Performance: 35.996 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:51:18,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221900 44380 117.03 799.1 12826 -12027 -12027 9.3103 9.0652 4.2925 1.3662e+05 2024-05-08 23:51:56,977 INFO [main.py:798]
{rank 0/64} MD step = 222000 step time: 00:00:00.382118 Performance: 35.998 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:52:04,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222000 44400 119.9 959.65 13141 -12182 -12182 9.3145 9.0679 4.2943 1.3666e+05 2024-05-08 23:52:42,771 INFO [main.py:798]
{rank 0/64} MD step = 222100 step time: 00:00:00.402800 Performance: 35.998 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:52:47,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222100 44420 120.08 1170 13161 -11991 -11991 9.3187 9.0715 4.2976 1.3669e+05 2024-05-08 23:53:27,426 INFO [main.py:798]
{rank 0/64} MD step = 222200 step time: 00:00:00.385091 Performance: 35.999 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:53:33,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222200 44440 119.65 1032.5 13114 -12081 -12081 9.3211 9.077 4.3003 1.3672e+05 2024-05-08 23:54:12,149 INFO [main.py:798]
{rank 0/64} MD step = 222300 step time: 00:00:00.421962 Performance: 36.001 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:54:18,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222300 44460 120.63 1176.1 13222 -12045 -12045 9.3256 9.0829 4.2997 1.3677e+05 2024-05-08 23:54:57,992 INFO [main.py:798]
{rank 0/64} MD step = 222400 step time: 00:00:00.370096 Performance: 36.001 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:55:05,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222400 44480 120.51 1129.9 13208 -12078 -12078 9.3285 9.0856 4.3012 1.3684e+05 2024-05-08 23:55:42,085 INFO [main.py:798]
{rank 0/64} MD step = 222500 step time: 00:00:00.372075 Performance: 36.003 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 23:55:49,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222500 44500 119.87 1310.7 13138 -11827 -11827 9.3303 9.089 4.3017 1.3689e+05 2024-05-08 23:56:29,066 INFO [main.py:798]
{rank 0/64} MD step = 222600 step time: 00:00:00.359763 Performance: 36.003 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-08 23:56:36,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222600 44520 118.95 1043.6 13037 -11993 -11993 9.332 9.0939 4.3045 1.3696e+05 2024-05-08 23:57:14,332 INFO [main.py:798]
{rank 0/64} MD step = 222700 step time: 00:00:00.369404 Performance: 36.004 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-08 23:57:20,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222700 44540 118.99 885.15 13041 -12156 -12156 9.3371 9.1005 4.306 1.3698e+05 2024-05-08 23:57:58,395 INFO [main.py:798]
{rank 0/64} MD step = 222800 step time: 00:00:00.360577 Performance: 36.005 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-08 23:58:04,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222800 44560 118.76 1011.8 13016 -12004 -12004 9.3405 9.1042 4.308 1.3707e+05 2024-05-08 23:58:45,094 INFO [main.py:798]
{rank 0/64} MD step = 222900 step time: 00:00:00.371426 Performance: 36.006 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-08 23:58:50,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222900 44580 121.34 1029.8 13299 -12269 -12269 9.3437 9.1076 4.3103 1.3711e+05 2024-05-08 23:59:28,956 INFO [main.py:798]
{rank 0/64} MD step = 223000 step time: 00:00:00.382902 Performance: 36.007 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-08 23:59:35,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223000 44600 121.13 999.63 13276 -12276 -12276 9.3474 9.1125 4.3134 1.3714e+05 2024-05-09 00:00:15,126 INFO [main.py:798]
{rank 0/64} MD step = 223100 step time: 00:00:00.375403 Performance: 36.008 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-09 00:00:26,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223100 44620 118.23 665.54 12958 -12292 -12292 9.3508 9.1161 4.3142 1.3719e+05 2024-05-09 00:01:06,524 INFO [main.py:798]
{rank 0/64} MD step = 223200 step time: 00:00:00.369153 Performance: 36.006 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-09 00:01:13,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223200 44640 119.92 967.62 13143 -12176 -12176 9.3549 9.1192 4.3149 1.3727e+05 2024-05-09 00:01:51,056 INFO [main.py:798]
{rank 0/64} MD step = 223300 step time: 00:00:00.346168 Performance: 36.008 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-09 00:01:57,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223300 44660 119.91 1041.3 13142 -12101 -12101 9.3567 9.1244 4.317 1.3733e+05 2024-05-09 00:02:35,475 INFO [main.py:798]
{rank 0/64} MD step = 223400 step time: 00:00:00.385356 Performance: 36.009 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-09 00:02:41,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223400 44680 118.95 894.47 13037 -12143 -12143 9.3621 9.1287 4.3188 1.3739e+05 2024-05-09 00:03:18,408 INFO [main.py:798]
{rank 0/64} MD step = 223500 step time: 00:00:00.374041 Performance: 36.011 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:03:24,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223500 44700 118.82 999.72 13023 -12023 -12023 9.3658 9.132 4.3221 1.3744e+05 2024-05-09 00:04:03,511 INFO [main.py:798]
{rank 0/64} MD step = 223600 step time: 00:00:00.384235 Performance: 36.012 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:04:09,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223600 44720 118.64 1046.7 13003 -11957 -11957 9.3714 9.1363 4.3241 1.3752e+05 2024-05-09 00:04:50,928 INFO [main.py:798]
{rank 0/64} MD step = 223700 step time: 00:00:00.380365 Performance: 36.012 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:04:55,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223700 44740 118.74 876.95 13014 -12137 -12137 9.3763 9.141 4.3265 1.3755e+05 2024-05-09 00:05:35,919 INFO [main.py:798]
{rank 0/64} MD step = 223800 step time: 00:00:00.398490 Performance: 36.013 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:05:40,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223800 44760 118.89 1003.9 13030 -12026 -12026 9.3803 9.1448 4.3302 1.376e+05 2024-05-09 00:06:19,657 INFO [main.py:798]
{rank 0/64} MD step = 223900 step time: 00:00:00.405274 Performance: 36.014 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:06:26,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223900 44780 121.2 1207.8 13283 -12075 -12075 9.3846 9.1496 4.3335 1.3767e+05 2024-05-09 00:07:03,232 INFO [main.py:798]
{rank 0/64} MD step = 224000 step time: 00:00:00.384563 Performance: 36.016 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:07:07,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224000 44800 119.3 1018 13076 -12058 -12058 9.3894 9.1539 4.3357 1.3772e+05 2024-05-09 00:07:47,029 INFO [main.py:798]
{rank 0/64} MD step = 224100 step time: 00:00:00.379845 Performance: 36.017 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:07:55,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224100 44820 119.84 965.77 13135 -12169 -12169 9.3944 9.1578 4.3382 1.3777e+05 2024-05-09 00:08:36,315 INFO [main.py:798]
{rank 0/64} MD step = 224200 step time: 00:00:00.376567 Performance: 36.017 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:08:47,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224200 44840 120.5 1011 13207 -12196 -12196 9.3981 9.1628 4.3409 1.3785e+05 2024-05-09 00:09:26,332 INFO [main.py:798]
{rank 0/64} MD step = 224300 step time: 00:00:00.393279 Performance: 36.016 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:09:31,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224300 44860 119.79 853.96 13129 -12275 -12275 9.4021 9.1663 4.3436 1.3787e+05 2024-05-09 00:10:11,033 INFO [main.py:798]
{rank 0/64} MD step = 224400 step time: 00:00:00.409088 Performance: 36.017 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:10:17,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224400 44880 119.16 602.33 13060 -12457 -12457 9.4055 9.1679 4.346 1.3793e+05 2024-05-09 00:10:55,651 INFO [main.py:798]
{rank 0/64} MD step = 224500 step time: 00:00:00.401681 Performance: 36.018 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:11:01,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224500 44900 119.82 766.93 13133 -12366 -12366 9.4088 9.1711 4.3496 1.3802e+05 2024-05-09 00:11:43,740 INFO [main.py:798]
{rank 0/64} MD step = 224600 step time: 00:00:00.360184 Performance: 36.018 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:11:53,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224600 44920 119.25 694.9 13070 -12375 -12375 9.4138 9.1741 4.3508 1.3809e+05 2024-05-09 00:12:30,889 INFO [main.py:798]
{rank 0/64} MD step = 224700 step time: 00:00:00.361269 Performance: 36.018 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:12:39,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224700 44940 119.32 779.9 13077 -12297 -12297 9.4177 9.1784 4.354 1.3813e+05 2024-05-09 00:13:18,372 INFO [main.py:798]
{rank 0/64} MD step = 224800 step time: 00:00:00.364214 Performance: 36.019 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:13:24,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224800 44960 119.48 985.44 13095 -12110 -12110 9.4213 9.1813 4.3566 1.382e+05 2024-05-09 00:14:02,909 INFO [main.py:798]
{rank 0/64} MD step = 224900 step time: 00:00:00.370973 Performance: 36.020 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 00:14:09,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224900 44980 118.6 725.73 12998 -12273 -12273 9.4255 9.1876 4.3574 1.3823e+05 2024-05-09 00:14:48,513 INFO [main.py:798]
{rank 0/64} MD step = 225000 step time: 00:00:00.378054 Performance: 36.020 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:14:55,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225000 45000 119.22 804.98 13067 -12262 -12262 9.432 9.1927 4.3598 1.3829e+05 2024-05-09 00:15:33,621 INFO [main.py:798]
{rank 0/64} MD step = 225100 step time: 00:00:00.387907 Performance: 36.021 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:15:38,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225100 45020 120.09 767.59 13162 -12394 -12394 9.4353 9.1968 4.3625 1.3835e+05 2024-05-09 00:16:19,337 INFO [main.py:798]
{rank 0/64} MD step = 225200 step time: 00:00:00.408768 Performance: 36.022 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:16:26,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225200 45040 120.01 848.62 13154 -12305 -12305 9.4394 9.2031 4.3656 1.384e+05 2024-05-09 00:17:03,806 INFO [main.py:798]
{rank 0/64} MD step = 225300 step time: 00:00:00.391512 Performance: 36.023 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:17:09,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225300 45060 121.1 1075.3 13272 -12197 -12197 9.4425 9.2074 4.3669 1.3848e+05 2024-05-09 00:17:46,395 INFO [main.py:798]
{rank 0/64} MD step = 225400 step time: 00:00:00.389936 Performance: 36.025 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:17:54,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225400 45080 120.92 991.32 13254 -12262 -12262 9.448 9.213 4.3682 1.3855e+05 2024-05-09 00:18:31,571 INFO [main.py:798]
{rank 0/64} MD step = 225500 step time: 00:00:00.386331 Performance: 36.026 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:18:38,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225500 45100 119.47 1025 13094 -12069 -12069 9.4513 9.2181 4.3695 1.386e+05 2024-05-09 00:19:16,478 INFO [main.py:798]
{rank 0/64} MD step = 225600 step time: 00:00:00.418601 Performance: 36.027 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:19:22,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225600 45120 120.05 935.7 13158 -12222 -12222 9.4546 9.2205 4.3719 1.3867e+05 2024-05-09 00:20:00,710 INFO [main.py:798]
{rank 0/64} MD step = 225700 step time: 00:00:00.396368 Performance: 36.028 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:20:05,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225700 45140 119.64 1037.2 13113 -12076 -12076 9.4569 9.2268 4.372 1.3871e+05 2024-05-09 00:20:46,248 INFO [main.py:798]
{rank 0/64} MD step = 225800 step time: 00:00:00.383241 Performance: 36.029 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:20:51,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225800 45160 119.06 832.07 13049 -12217 -12217 9.4614 9.2327 4.3728 1.3877e+05 2024-05-09 00:21:30,201 INFO [main.py:798]
{rank 0/64} MD step = 225900 step time: 00:00:00.347015 Performance: 36.030 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:21:35,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225900 45180 119.2 1004.2 13064 -12060 -12060 9.4672 9.2384 4.3756 1.3886e+05 2024-05-09 00:22:14,128 INFO [main.py:798]
{rank 0/64} MD step = 226000 step time: 00:00:00.370839 Performance: 36.032 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:22:20,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226000 45200 120.83 1156 13243 -12087 -12087 9.4701 9.2414 4.3774 1.3892e+05 2024-05-09 00:22:58,172 INFO [main.py:798]
{rank 0/64} MD step = 226100 step time: 00:00:00.351365 Performance: 36.033 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:23:04,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226100 45220 119.78 932.06 13128 -12196 -12196 9.4731 9.2453 4.3799 1.3895e+05 2024-05-09 00:23:42,418 INFO [main.py:798]
{rank 0/64} MD step = 226200 step time: 00:00:00.340337 Performance: 36.034 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:23:48,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226200 45240 120.14 1207 13168 -11961 -11961 9.4782 9.2489 4.3814 1.3901e+05 2024-05-09 00:24:26,811 INFO [main.py:798]
{rank 0/64} MD step = 226300 step time: 00:00:00.343330 Performance: 36.036 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:24:33,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226300 45260 119.33 901.3 13078 -12177 -12177 9.4788 9.2543 4.3822 1.3906e+05 2024-05-09 00:25:10,234 INFO [main.py:798]
{rank 0/64} MD step = 226400 step time: 00:00:00.351277 Performance: 36.037 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 00:25:17,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226400 45280 120.62 1098.2 13220 -12121 -12121 9.4815 9.259 4.3841 1.3911e+05 2024-05-09 00:25:56,106 INFO [main.py:798]
{rank 0/64} MD step = 226500 step time: 00:00:00.361661 Performance: 36.038 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:26:05,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226500 45300 118.75 924.64 13015 -12090 -12090 9.4851 9.2656 4.3861 1.3917e+05 2024-05-09 00:26:41,986 INFO [main.py:798]
{rank 0/64} MD step = 226600 step time: 00:00:00.392721 Performance: 36.038 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:26:49,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226600 45320 122.16 1139.2 13389 -12249 -12249 9.4887 9.2705 4.3878 1.392e+05 2024-05-09 00:27:28,508 INFO [main.py:798]
{rank 0/64} MD step = 226700 step time: 00:00:00.425650 Performance: 36.039 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:27:35,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226700 45340 120.95 1190.7 13256 -12065 -12065 9.4922 9.2773 4.3911 1.3928e+05 2024-05-09 00:28:15,390 INFO [main.py:798]
{rank 0/64} MD step = 226800 step time: 00:00:00.387977 Performance: 36.039 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:28:19,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226800 45360 120.34 1043.9 13189 -12145 -12145 9.4962 9.2816 4.3917 1.393e+05 2024-05-09 00:29:00,272 INFO [main.py:798]
{rank 0/64} MD step = 226900 step time: 00:00:00.401914 Performance: 36.040 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:29:08,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226900 45380 120.02 951.17 13154 -12203 -12203 9.4994 9.2891 4.3943 1.3937e+05 2024-05-09 00:29:48,164 INFO [main.py:798]
{rank 0/64} MD step = 227000 step time: 00:00:00.396046 Performance: 36.040 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:29:54,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227000 45400 120.01 1085.3 13153 -12068 -12068 9.5047 9.2959 4.3972 1.3945e+05 2024-05-09 00:30:32,921 INFO [main.py:798]
{rank 0/64} MD step = 227100 step time: 00:00:00.365696 Performance: 36.041 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:30:39,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227100 45420 119.27 1043.4 13072 -12029 -12029 9.5075 9.2976 4.401 1.3948e+05 2024-05-09 00:31:17,100 INFO [main.py:798]
{rank 0/64} MD step = 227200 step time: 00:00:00.391897 Performance: 36.043 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:31:23,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227200 45440 119.53 1106.8 13100 -11994 -11994 9.51 9.3037 4.4031 1.3955e+05 2024-05-09 00:32:00,568 INFO [main.py:798]
{rank 0/64} MD step = 227300 step time: 00:00:00.391131 Performance: 36.044 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:32:07,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227300 45460 122.82 1517.8 13462 -11944 -11944 9.5124 9.3093 4.4058 1.3961e+05 2024-05-09 00:32:47,746 INFO [main.py:798]
{rank 0/64} MD step = 227400 step time: 00:00:00.392457 Performance: 36.044 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:32:53,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227400 45480 120.36 893.3 13192 -12298 -12298 9.5182 9.3132 4.4091 1.3965e+05 2024-05-09 00:33:31,832 INFO [main.py:798]
{rank 0/64} MD step = 227500 step time: 00:00:00.418351 Performance: 36.046 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:33:40,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227500 45500 118.52 734.23 12990 -12256 -12256 9.5228 9.3169 4.4113 1.3968e+05 2024-05-09 00:34:16,233 INFO [main.py:798]
{rank 0/64} MD step = 227600 step time: 00:00:00.363727 Performance: 36.047 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:34:23,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227600 45520 121.7 1126.5 13338 -12212 -12212 9.5263 9.3212 4.4119 1.3974e+05 2024-05-09 00:34:59,073 INFO [main.py:798]
{rank 0/64} MD step = 227700 step time: 00:00:00.391604 Performance: 36.048 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:35:06,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227700 45540 118.37 872.76 12973 -12100 -12100 9.528 9.3245 4.4155 1.3981e+05 2024-05-09 00:35:45,470 INFO [main.py:798]
{rank 0/64} MD step = 227800 step time: 00:00:00.373850 Performance: 36.049 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:35:52,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227800 45560 120.51 1178.2 13208 -12030 -12030 9.53 9.3279 4.4202 1.3983e+05 2024-05-09 00:36:30,752 INFO [main.py:798]
{rank 0/64} MD step = 227900 step time: 00:00:00.358229 Performance: 36.050 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:36:35,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227900 45580 119.69 1136.9 13118 -11982 -11982 9.5334 9.3321 4.4218 1.3989e+05 2024-05-09 00:37:15,361 INFO [main.py:798]
{rank 0/64} MD step = 228000 step time: 00:00:00.390154 Performance: 36.051 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:37:21,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228000 45600 118.16 805.74 12951 -12145 -12145 9.5356 9.3354 4.4253 1.3995e+05 2024-05-09 00:38:00,656 INFO [main.py:798]
{rank 0/64} MD step = 228100 step time: 00:00:00.399967 Performance: 36.052 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:38:05,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228100 45620 120.4 1263.8 13196 -11932 -11932 9.5388 9.3396 4.4268 1.4e+05 2024-05-09 00:38:43,548 INFO [main.py:798]
{rank 0/64} MD step = 228200 step time: 00:00:00.365828 Performance: 36.053 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 00:38:49,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228200 45640 119.95 1277.6 13147 -11869 -11869 9.5425 9.3433 4.4286 1.4004e+05 2024-05-09 00:39:26,320 INFO [main.py:798]
{rank 0/64} MD step = 228300 step time: 00:00:00.368638 Performance: 36.055 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 00:39:37,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228300 45660 121.38 1272.8 13304 -12031 -12031 9.546 9.3484 4.4298 1.4008e+05 2024-05-09 00:40:13,317 INFO [main.py:798]
{rank 0/64} MD step = 228400 step time: 00:00:00.335553 Performance: 36.055 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 00:40:20,963 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228400 45680 118.02 922.78 12935 -12012 -12012 9.5501 9.3522 4.4338 1.4013e+05 2024-05-09 00:40:58,994 INFO [main.py:798]
{rank 0/64} MD step = 228500 step time: 00:00:00.369301 Performance: 36.056 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 00:41:05,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228500 45700 119.88 1160.7 13139 -11979 -11979 9.553 9.3567 4.4361 1.4022e+05 2024-05-09 00:41:42,843 INFO [main.py:798]
{rank 0/64} MD step = 228600 step time: 00:00:00.385506 Performance: 36.058 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 00:41:48,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228600 45720 120.05 1032.2 13158 -12126 -12126 9.5561 9.3601 4.4385 1.4026e+05 2024-05-09 00:42:28,535 INFO [main.py:798]
{rank 0/64} MD step = 228700 step time: 00:00:00.386898 Performance: 36.058 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 00:42:38,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228700 45740 119.04 1191.1 13047 -11856 -11856 9.5605 9.3637 4.4388 1.403e+05 2024-05-09 00:43:14,916 INFO [main.py:798]
{rank 0/64} MD step = 228800 step time: 00:00:00.393810 Performance: 36.059 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 00:43:20,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228800 45760 117.74 907.34 12905 -11997 -11997 9.5641 9.3677 4.4399 1.4032e+05 2024-05-09 00:43:59,328 INFO [main.py:798]
{rank 0/64} MD step = 228900 step time: 00:00:00.381836 Performance: 36.060 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 00:44:06,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228900 45780 121.03 1253.7 13266 -12012 -12012 9.5692 9.3712 4.4421 1.404e+05 2024-05-09 00:44:44,121 INFO [main.py:798]
{rank 0/64} MD step = 229000 step time: 00:00:00.407947 Performance: 36.061 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 00:44:50,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229000 45800 120.84 1199.9 13244 -12044 -12044 9.5742 9.3752 4.446 1.4045e+05 2024-05-09 00:45:28,005 INFO [main.py:798]
{rank 0/64} MD step = 229100 step time: 00:00:00.397080 Performance: 36.062 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 00:45:36,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229100 45820 120.41 1385.3 13197 -11812 -11812 9.5789 9.38 4.4468 1.4048e+05 2024-05-09 00:46:13,428 INFO [main.py:798]
{rank 0/64} MD step = 229200 step time: 00:00:00.395334 Performance: 36.063 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 00:46:19,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229200 45840 119.82 1345.1 13132 -11787 -11787 9.5833 9.3845 4.4476 1.4058e+05 2024-05-09 00:46:57,320 INFO [main.py:798]
{rank 0/64} MD step = 229300 step time: 00:00:00.368190 Performance: 36.064 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 00:47:03,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229300 45860 119.48 1198.6 13095 -11897 -11897 9.5875 9.3888 4.4508 1.4063e+05 2024-05-09 00:47:43,793 INFO [main.py:798]
{rank 0/64} MD step = 229400 step time: 00:00:00.416205 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 00:47:53,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229400 45880 119.25 1144.4 13070 -11926 -11926 9.5907 9.392 4.4546 1.4065e+05 2024-05-09 00:48:31,421 INFO [main.py:798]
{rank 0/64} MD step = 229500 step time: 00:00:00.377052 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 00:48:37,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229500 45900 117.56 901.89 12885 -11983 -11983 9.5928 9.3962 4.458 1.407e+05 2024-05-09 00:49:16,269 INFO [main.py:798]
{rank 0/64} MD step = 229600 step time: 00:00:00.367708 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 00:49:23,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229600 45920 118.8 1215.4 13020 -11805 -11805 9.5966 9.4019 4.4606 1.4074e+05 2024-05-09 00:50:01,058 INFO [main.py:798]
{rank 0/64} MD step = 229700 step time: 00:00:00.400825 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 00:50:10,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229700 45940 120.58 1319.3 13216 -11897 -11897 9.5993 9.4066 4.4633 1.4078e+05 2024-05-09 00:50:47,185 INFO [main.py:798]
{rank 0/64} MD step = 229800 step time: 00:00:00.418092 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 00:50:55,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229800 45960 119.43 1106.5 13089 -11983 -11983 9.6025 9.4145 4.4659 1.4084e+05 2024-05-09 00:51:33,193 INFO [main.py:798]
{rank 0/64} MD step = 229900 step time: 00:00:00.386559 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 00:51:40,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229900 45980 119.15 1068.4 13059 -11990 -11990 9.6056 9.419 4.4686 1.4091e+05 2024-05-09 00:52:18,217 INFO [main.py:798]
{rank 0/64} MD step = 230000 step time: 00:00:00.421655 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 00:52:25,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230000 46000 119.75 1189.7 13124 -11935 -11935 9.6084 9.4231 4.472 1.4095e+05 2024-05-09 00:53:02,961 INFO [main.py:798]
{rank 0/64} MD step = 230100 step time: 00:00:00.378575 Performance: 36.070 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 00:53:10,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230100 46020 120.65 1249.8 13223 -11973 -11973 9.6136 9.4279 4.4759 1.4103e+05 2024-05-09 00:53:48,873 INFO [main.py:798]
{rank 0/64} MD step = 230200 step time: 00:00:00.393780 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 00:53:56,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230200 46040 119.72 1222.8 13121 -11899 -11899 9.6178 9.4323 4.4773 1.4106e+05 2024-05-09 00:54:33,694 INFO [main.py:798]
{rank 0/64} MD step = 230300 step time: 00:00:00.389579 Performance: 36.072 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 00:54:39,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230300 46060 118.12 852.36 12947 -12094 -12094 9.621 9.4348 4.4799 1.4113e+05 2024-05-09 00:55:17,232 INFO [main.py:798]
{rank 0/64} MD step = 230400 step time: 00:00:00.396076 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 00:55:22,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230400 46080 120.02 1298.3 13155 -11856 -11856 9.6276 9.4406 4.4823 1.4119e+05 2024-05-09 00:56:03,419 INFO [main.py:798]
{rank 0/64} MD step = 230500 step time: 00:00:00.398869 Performance: 36.074 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 00:56:09,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230500 46100 121.33 1391.1 13298 -11906 -11906 9.6306 9.4452 4.4862 1.4122e+05 2024-05-09 00:56:49,720 INFO [main.py:798]
{rank 0/64} MD step = 230600 step time: 00:00:00.393361 Performance: 36.074 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 00:56:54,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230600 46120 121.07 1431.7 13269 -11837 -11837 9.6345 9.4491 4.4894 1.4131e+05 2024-05-09 00:57:34,159 INFO [main.py:798]
{rank 0/64} MD step = 230700 step time: 00:00:00.384694 Performance: 36.075 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 00:57:40,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230700 46140 122.02 1600 13373 -11774 -11774 9.6383 9.4546 4.4913 1.4134e+05 2024-05-09 00:58:18,262 INFO [main.py:798]
{rank 0/64} MD step = 230800 step time: 00:00:00.396471 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 00:58:24,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230800 46160 119.76 1085.2 13126 -12040 -12040 9.6418 9.4589 4.4924 1.4138e+05 2024-05-09 00:59:01,947 INFO [main.py:798]
{rank 0/64} MD step = 230900 step time: 00:00:00.387949 Performance: 36.078 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 00:59:08,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230900 46180 119.6 1080.9 13108 -12027 -12027 9.6455 9.4632 4.4945 1.4146e+05 2024-05-09 00:59:46,195 INFO [main.py:798]
{rank 0/64} MD step = 231000 step time: 00:00:00.392971 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 00:59:52,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231000 46200 119.43 1206.4 13090 -11884 -11884 9.6514 9.4692 4.4959 1.4153e+05 2024-05-09 01:00:28,564 INFO [main.py:798]
{rank 0/64} MD step = 231100 step time: 00:00:00.377830 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 01:00:34,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231100 46220 121.18 1268.2 13282 -12013 -12013 9.6554 9.4725 4.5 1.4157e+05 2024-05-09 01:01:14,803 INFO [main.py:798]
{rank 0/64} MD step = 231200 step time: 00:00:00.393955 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 01:01:21,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231200 46240 120.17 1197.3 13171 -11973 -11973 9.6582 9.4757 4.5026 1.4162e+05 2024-05-09 01:01:59,661 INFO [main.py:798]
{rank 0/64} MD step = 231300 step time: 00:00:00.374013 Performance: 36.083 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 01:02:06,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231300 46260 118.61 971.95 13000 -12028 -12028 9.6642 9.4806 4.5045 1.4167e+05 2024-05-09 01:02:44,614 INFO [main.py:798]
{rank 0/64} MD step = 231400 step time: 00:00:00.373655 Performance: 36.084 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 01:02:51,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231400 46280 121.2 1263.5 13284 -12020 -12020 9.6672 9.4861 4.5068 1.4178e+05 2024-05-09 01:03:31,850 INFO [main.py:798]
{rank 0/64} MD step = 231500 step time: 00:00:00.396957 Performance: 36.084 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 01:03:38,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231500 46300 122.14 1367.7 13387 -12019 -12019 9.6675 9.4923 4.5098 1.4183e+05 2024-05-09 01:04:15,994 INFO [main.py:798]
{rank 0/64} MD step = 231600 step time: 00:00:00.380011 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 01:04:22,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231600 46320 119.03 1065.8 13045 -11980 -11980 9.6736 9.5 4.5113 1.4189e+05 2024-05-09 01:05:00,212 INFO [main.py:798]
{rank 0/64} MD step = 231700 step time: 00:00:00.403295 Performance: 36.086 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 01:05:06,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231700 46340 120.67 1320.2 13226 -11906 -11906 9.6755 9.5057 4.5138 1.4193e+05 2024-05-09 01:05:44,821 INFO [main.py:798]
{rank 0/64} MD step = 231800 step time: 00:00:00.375057 Performance: 36.087 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 01:05:51,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231800 46360 119.31 1029 13076 -12047 -12047 9.6784 9.5115 4.5148 1.4198e+05 2024-05-09 01:06:29,030 INFO [main.py:798]
{rank 0/64} MD step = 231900 step time: 00:00:00.377699 Performance: 36.088 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 01:06:38,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231900 46380 119.58 1072.7 13106 -12033 -12033 9.6822 9.5181 4.5167 1.4203e+05 2024-05-09 01:07:17,286 INFO [main.py:798]
{rank 0/64} MD step = 232000 step time: 00:00:00.379259 Performance: 36.088 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 01:07:23,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232000 46400 118.74 1164.8 13014 -11849 -11849 9.6844 9.5226 4.5182 1.421e+05 2024-05-09 01:08:00,077 INFO [main.py:798]
{rank 0/64} MD step = 232100 step time: 00:00:00.395095 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 01:08:08,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232100 46420 118.57 1102 12996 -11894 -11894 9.6871 9.5264 4.5211 1.4216e+05 2024-05-09 01:08:46,683 INFO [main.py:798]
{rank 0/64} MD step = 232200 step time: 00:00:00.391758 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 01:08:52,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232200 46440 120.06 1335 13158 -11823 -11823 9.6915 9.5292 4.522 1.4216e+05 2024-05-09 01:09:33,718 INFO [main.py:798]
{rank 0/64} MD step = 232300 step time: 00:00:00.382478 Performance: 36.091 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 01:09:39,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232300 46460 121.22 1288.5 13286 -11998 -11998 9.6958 9.5341 4.5213 1.4222e+05 2024-05-09 01:10:17,505 INFO [main.py:798]
{rank 0/64} MD step = 232400 step time: 00:00:00.368748 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 01:10:23,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232400 46480 119.34 1068.7 13080 -12011 -12011 9.6997 9.5387 4.5226 1.4227e+05 2024-05-09 01:11:00,579 INFO [main.py:798]
{rank 0/64} MD step = 232500 step time: 00:00:00.363146 Performance: 36.094 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 01:11:09,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232500 46500 120.59 1312.6 13216 -11904 -11904 9.7045 9.5451 4.5243 1.4234e+05 2024-05-09 01:11:48,483 INFO [main.py:798]
{rank 0/64} MD step = 232600 step time: 00:00:00.371864 Performance: 36.094 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 01:11:54,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232600 46520 118.3 859.29 12966 -12107 -12107 9.7093 9.55 4.5269 1.4237e+05 2024-05-09 01:12:31,618 INFO [main.py:798]
{rank 0/64} MD step = 232700 step time: 00:00:00.395493 Performance: 36.095 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 01:13:27,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232700 46540 120.29 1037 13184 -12147 -12147 9.7148 9.5568 4.53 1.4239e+05 2024-05-09 01:14:02,891 INFO [main.py:798]
{rank 0/64} MD step = 232800 step time: 00:00:00.368589 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 01:14:38,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232800 46560 119.31 1079 13077 -11998 -11998 9.7177 9.5622 4.5355 1.4247e+05 2024-05-09 01:15:22,805 INFO [main.py:798]
{rank 0/64} MD step = 232900 step time: 00:00:00.339089 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 01:16:29,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232900 46580 119.06 1045.1 13049 -12004 -12004 9.7206 9.5683 4.5398 1.425e+05 2024-05-09 01:17:11,643 INFO [main.py:798]
{rank 0/64} MD step = 233000 step time: 00:00:00.352655 Performance: 36.051 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 01:18:36,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233000 46600 119.52 961.16 13099 -12138 -12138 9.7239 9.573 4.5434 1.4258e+05 2024-05-09 01:19:12,941 INFO [main.py:798]
{rank 0/64} MD step = 233100 step time: 00:00:00.350762 Performance: 36.027 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 01:20:32,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233100 46620 119.65 1114.4 13114 -11999 -11999 9.7279 9.578 4.5456 1.4262e+05 2024-05-09 01:21:39,748 INFO [main.py:798]
{rank 0/64} MD step = 233200 step time: 00:00:00.374063 Performance: 35.996 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 01:22:58,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233200 46640 119.35 1206.8 13081 -11875 -11875 9.7311 9.5846 4.5452 1.4272e+05 2024-05-09 01:23:34,805 INFO [main.py:798]
{rank 0/64} MD step = 233300 step time: 00:00:00.358074 Performance: 35.974 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 01:24:16,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233300 46660 119.43 1195.1 13090 -11895 -11895 9.7347 9.5892 4.5456 1.4275e+05 2024-05-09 01:25:09,263 INFO [main.py:798]
{rank 0/64} MD step = 233400 step time: 00:00:00.364343 Performance: 35.959 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 01:25:51,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233400 46680 119.53 1139.3 13101 -11962 -11962 9.7385 9.5929 4.5478 1.4281e+05 2024-05-09 01:26:26,781 INFO [main.py:798]
{rank 0/64} MD step = 233500 step time: 00:00:00.360526 Performance: 35.950 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 01:28:17,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233500 46700 120.57 1066.4 13214 -12148 -12148 9.7437 9.5992 4.5507 1.4288e+05 2024-05-09 01:29:26,971 INFO [main.py:798]
{rank 0/64} MD step = 233600 step time: 00:00:00.323495 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 01:31:27,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233600 46720 120.03 1119.5 13155 -12036 -12036 9.748 9.6031 4.5519 1.4292e+05 2024-05-09 01:32:02,192 INFO [main.py:798]
{rank 0/64} MD step = 233700 step time: 00:00:00.358644 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 01:32:46,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233700 46740 120.76 1436.3 13236 -11799 -11799 9.7508 9.6088 4.5517 1.4296e+05 2024-05-09 01:33:27,939 INFO [main.py:798]
{rank 0/64} MD step = 233800 step time: 00:00:00.350378 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 01:34:20,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233800 46760 120.08 1294.8 13160 -11866 -11866 9.7549 9.6139 4.554 1.4304e+05 2024-05-09 01:34:56,071 INFO [main.py:798]
{rank 0/64} MD step = 233900 step time: 00:00:00.336806 Performance: 35.849 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 01:35:27,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233900 46780 118.93 1080.2 13035 -11955 -11955 9.7585 9.6199 4.5576 1.4308e+05 2024-05-09 01:36:16,656 INFO [main.py:798]
{rank 0/64} MD step = 234000 step time: 00:00:00.388331 Performance: 35.838 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 01:36:48,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234000 46800 118.95 899.28 13037 -12138 -12138 9.7636 9.6246 4.561 1.4308e+05 2024-05-09 01:37:24,349 INFO [main.py:798]
{rank 0/64} MD step = 234100 step time: 00:00:00.384975 Performance: 35.832 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 01:37:56,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234100 46820 121.19 1251.3 13282 -12031 -12031 9.7657 9.6288 4.5653 1.4314e+05 2024-05-09 01:38:41,844 INFO [main.py:798]
{rank 0/64} MD step = 234200 step time: 00:00:00.350577 Performance: 35.823 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 01:39:47,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234200 46840 118.19 1046.3 12954 -11908 -11908 9.7691 9.6329 4.5652 1.432e+05 2024-05-09 01:40:22,586 INFO [main.py:798]
{rank 0/64} MD step = 234300 step time: 00:00:00.350591 Performance: 35.806 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 01:42:07,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234300 46860 118.1 919.08 12944 -12025 -12025 9.7738 9.6383 4.5681 1.4325e+05 2024-05-09 01:42:44,500 INFO [main.py:798]
{rank 0/64} MD step = 234400 step time: 00:00:00.380165 Performance: 35.777 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 01:43:17,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234400 46880 118.73 1037.4 13013 -11975 -11975 9.7796 9.6425 4.5697 1.433e+05 2024-05-09 01:44:13,196 INFO [main.py:798]
{rank 0/64} MD step = 234500 step time: 00:00:00.352834 Performance: 35.764 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 01:44:33,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234500 46900 120.33 1063.5 13188 -12125 -12125 9.7828 9.6476 4.5718 1.4333e+05 2024-05-09 01:45:10,259 INFO [main.py:798]
{rank 0/64} MD step = 234600 step time: 00:00:00.369657 Performance: 35.761 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 01:46:05,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234600 46920 120.33 1437.5 13188 -11751 -11751 9.7876 9.651 4.5742 1.4338e+05 2024-05-09 01:46:41,603 INFO [main.py:798]
{rank 0/64} MD step = 234700 step time: 00:00:00.359197 Performance: 35.747 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:46:51,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234700 46940 120.4 1301.9 13196 -11894 -11894 9.7931 9.6554 4.5763 1.4343e+05 2024-05-09 01:47:29,353 INFO [main.py:798]
{rank 0/64} MD step = 234800 step time: 00:00:00.415107 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:47:35,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234800 46960 120.42 1229.1 13198 -11969 -11969 9.7967 9.6608 4.5778 1.435e+05 2024-05-09 01:48:16,599 INFO [main.py:798]
{rank 0/64} MD step = 234900 step time: 00:00:00.396923 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:48:23,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234900 46980 119.05 1129.5 13048 -11918 -11918 9.801 9.6646 4.5804 1.4357e+05 2024-05-09 01:49:01,617 INFO [main.py:798]
{rank 0/64} MD step = 235000 step time: 00:00:00.376283 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:49:07,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235000 47000 121.71 1392.7 13339 -11946 -11946 9.8044 9.6698 4.5829 1.4362e+05 2024-05-09 01:49:46,696 INFO [main.py:798]
{rank 0/64} MD step = 235100 step time: 00:00:00.386837 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:49:55,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235100 47020 118.79 631.05 13019 -12388 -12388 9.8077 9.6742 4.5847 1.4363e+05 2024-05-09 01:50:36,533 INFO [main.py:798]
{rank 0/64} MD step = 235200 step time: 00:00:00.420628 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:50:41,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235200 47040 120.94 1251.4 13255 -12004 -12004 9.8101 9.678 4.5861 1.4368e+05 2024-05-09 01:51:20,600 INFO [main.py:798]
{rank 0/64} MD step = 235300 step time: 00:00:00.381394 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:51:27,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235300 47060 119.65 1110.4 13114 -12003 -12003 9.8128 9.6821 4.5875 1.4372e+05 2024-05-09 01:52:04,153 INFO [main.py:798]
{rank 0/64} MD step = 235400 step time: 00:00:00.357705 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:52:12,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235400 47080 120.33 1539.1 13189 -11649 -11649 9.8153 9.6874 4.5902 1.4379e+05 2024-05-09 01:52:52,188 INFO [main.py:798]
{rank 0/64} MD step = 235500 step time: 00:00:00.339946 Performance: 35.753 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:52:58,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235500 47100 119.88 1191.5 13139 -11948 -11948 9.8169 9.6906 4.5925 1.4382e+05 2024-05-09 01:53:37,171 INFO [main.py:798]
{rank 0/64} MD step = 235600 step time: 00:00:00.354252 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:53:43,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235600 47120 119.99 1064.1 13151 -12087 -12087 9.8183 9.6953 4.5953 1.4384e+05 2024-05-09 01:54:20,800 INFO [main.py:798]
{rank 0/64} MD step = 235700 step time: 00:00:00.361551 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:54:27,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235700 47140 120.38 1277.4 13194 -11916 -11916 9.8208 9.6994 4.5952 1.4389e+05 2024-05-09 01:55:04,754 INFO [main.py:798]
{rank 0/64} MD step = 235800 step time: 00:00:00.370085 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:55:11,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235800 47160 120.55 1169.7 13212 -12042 -12042 9.8238 9.7038 4.5975 1.4393e+05 2024-05-09 01:55:50,349 INFO [main.py:798]
{rank 0/64} MD step = 235900 step time: 00:00:00.376631 Performance: 35.757 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:56:06,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235900 47180 120.49 1180.6 13206 -12025 -12025 9.8294 9.7101 4.5999 1.4403e+05 2024-05-09 01:56:44,010 INFO [main.py:798]
{rank 0/64} MD step = 236000 step time: 00:00:00.361295 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:56:51,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236000 47200 122.16 1160.1 13389 -12229 -12229 9.8343 9.7141 4.6027 1.4404e+05 2024-05-09 01:57:31,984 INFO [main.py:798]
{rank 0/64} MD step = 236100 step time: 00:00:00.367393 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:57:41,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236100 47220 119.49 837.62 13096 -12259 -12259 9.8388 9.7188 4.6046 1.4411e+05 2024-05-09 01:58:19,447 INFO [main.py:798]
{rank 0/64} MD step = 236200 step time: 00:00:00.369430 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:58:29,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236200 47240 121.26 984.01 13291 -12307 -12307 9.8396 9.7213 4.6076 1.4412e+05 2024-05-09 01:59:08,493 INFO [main.py:798]
{rank 0/64} MD step = 236300 step time: 00:00:00.392581 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 01:59:17,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236300 47260 121.02 1143.1 13264 -12121 -12121 9.8437 9.7253 4.6097 1.4423e+05 2024-05-09 01:59:55,494 INFO [main.py:798]
{rank 0/64} MD step = 236400 step time: 00:00:00.401534 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:00:02,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236400 47280 121.39 1016.3 13304 -12288 -12288 9.8477 9.729 4.6119 1.4427e+05 2024-05-09 02:00:42,155 INFO [main.py:798]
{rank 0/64} MD step = 236500 step time: 00:00:00.462139 Performance: 35.757 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:00:50,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236500 47300 120.5 778.02 13207 -12429 -12429 9.8511 9.7333 4.6133 1.4433e+05 2024-05-09 02:01:28,190 INFO [main.py:798]
{rank 0/64} MD step = 236600 step time: 00:00:00.412175 Performance: 35.757 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:01:35,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236600 47320 120.62 820.7 13220 -12400 -12400 9.8555 9.7378 4.6149 1.4436e+05 2024-05-09 02:02:14,010 INFO [main.py:798]
{rank 0/64} MD step = 236700 step time: 00:00:00.409239 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:02:20,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236700 47340 118.91 713.3 13033 -12320 -12320 9.8595 9.7443 4.6165 1.4443e+05 2024-05-09 02:02:57,161 INFO [main.py:798]
{rank 0/64} MD step = 236800 step time: 00:00:00.370149 Performance: 35.760 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:03:24,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236800 47360 120.48 842.03 13205 -12363 -12363 9.8622 9.748 4.6191 1.4449e+05 2024-05-09 02:04:03,565 INFO [main.py:798]
{rank 0/64} MD step = 236900 step time: 00:00:00.393121 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:04:12,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236900 47380 120.72 1108.4 13232 -12123 -12123 9.8667 9.7534 4.6214 1.4456e+05 2024-05-09 02:04:51,868 INFO [main.py:798]
{rank 0/64} MD step = 237000 step time: 00:00:00.434939 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:05:00,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237000 47400 119.32 811.21 13077 -12266 -12266 9.871 9.7573 4.6239 1.4459e+05 2024-05-09 02:05:37,012 INFO [main.py:798]
{rank 0/64} MD step = 237100 step time: 00:00:00.380583 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:05:51,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237100 47420 120.91 961.75 13252 -12290 -12290 9.8735 9.7633 4.6247 1.4464e+05 2024-05-09 02:06:30,024 INFO [main.py:798]
{rank 0/64} MD step = 237200 step time: 00:00:00.399632 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:06:41,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237200 47440 120.52 1053.9 13210 -12156 -12156 9.8762 9.7662 4.6257 1.4471e+05 2024-05-09 02:07:19,617 INFO [main.py:798]
{rank 0/64} MD step = 237300 step time: 00:00:00.350700 Performance: 35.753 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:07:25,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237300 47460 121.39 1183 13304 -12121 -12121 9.8795 9.7698 4.6283 1.4477e+05 2024-05-09 02:08:05,499 INFO [main.py:798]
{rank 0/64} MD step = 237400 step time: 00:00:00.351034 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:08:13,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237400 47480 118.88 962.64 13030 -12067 -12067 9.8819 9.7715 4.6299 1.4482e+05 2024-05-09 02:08:52,040 INFO [main.py:798]
{rank 0/64} MD step = 237500 step time: 00:00:00.364248 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:08:57,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237500 47500 119.94 1213.6 13146 -11932 -11932 9.8859 9.775 4.6333 1.4488e+05 2024-05-09 02:09:37,392 INFO [main.py:798]
{rank 0/64} MD step = 237600 step time: 00:00:00.326346 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:09:43,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237600 47520 119.39 1160.8 13085 -11925 -11925 9.8891 9.7811 4.6349 1.4495e+05 2024-05-09 02:10:23,203 INFO [main.py:798]
{rank 0/64} MD step = 237700 step time: 00:00:00.359619 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:10:29,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237700 47540 119.84 1051.9 13135 -12083 -12083 9.8948 9.7857 4.6362 1.4495e+05 2024-05-09 02:11:05,566 INFO [main.py:798]
{rank 0/64} MD step = 237800 step time: 00:00:00.356387 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:11:12,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237800 47560 120.22 1211.2 13177 -11965 -11965 9.8995 9.7904 4.6393 1.4504e+05 2024-05-09 02:11:51,127 INFO [main.py:798]
{rank 0/64} MD step = 237900 step time: 00:00:00.360895 Performance: 35.759 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:11:58,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237900 47580 119.97 1117.4 13148 -12031 -12031 9.9051 9.7955 4.6423 1.451e+05 2024-05-09 02:12:36,701 INFO [main.py:798]
{rank 0/64} MD step = 238000 step time: 00:00:00.394008 Performance: 35.760 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:12:42,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238000 47600 119.59 1062.3 13108 -12045 -12045 9.9082 9.8004 4.643 1.4514e+05 2024-05-09 02:13:28,127 INFO [main.py:798]
{rank 0/64} MD step = 238100 step time: 00:00:00.378939 Performance: 35.759 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:13:35,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238100 47620 121.37 1106.2 13302 -12196 -12196 9.911 9.8038 4.6434 1.4518e+05 2024-05-09 02:14:14,230 INFO [main.py:798]
{rank 0/64} MD step = 238200 step time: 00:00:00.360536 Performance: 35.760 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:14:20,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238200 47640 119.84 1164.5 13135 -11971 -11971 9.9131 9.8085 4.6466 1.4525e+05 2024-05-09 02:14:59,035 INFO [main.py:798]
{rank 0/64} MD step = 238300 step time: 00:00:00.383791 Performance: 35.761 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-09 02:15:05,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238300 47660 119.61 919.62 13109 -12190 -12190 9.9165 9.8132 4.6481 1.4532e+05 2024-05-09 02:15:43,246 INFO [main.py:798]
{rank 0/64} MD step = 238400 step time: 00:00:00.382696 Performance: 35.762 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:15:50,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238400 47680 121.1 1332.3 13273 -11941 -11941 9.9198 9.8175 4.6506 1.4539e+05 2024-05-09 02:16:28,445 INFO [main.py:798]
{rank 0/64} MD step = 238500 step time: 00:00:00.397518 Performance: 35.763 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:16:34,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238500 47700 120.92 1453.6 13253 -11799 -11799 9.925 9.8211 4.6533 1.4546e+05 2024-05-09 02:17:13,842 INFO [main.py:798]
{rank 0/64} MD step = 238600 step time: 00:00:00.378665 Performance: 35.764 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:17:20,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238600 47720 118.51 947.11 12989 -12042 -12042 9.9301 9.8237 4.6552 1.4547e+05 2024-05-09 02:17:59,482 INFO [main.py:798]
{rank 0/64} MD step = 238700 step time: 00:00:00.365450 Performance: 35.765 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:18:06,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238700 47740 121.9 1251.3 13360 -12109 -12109 9.9332 9.827 4.6581 1.4553e+05 2024-05-09 02:18:44,522 INFO [main.py:798]
{rank 0/64} MD step = 238800 step time: 00:00:00.375246 Performance: 35.766 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:18:54,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238800 47760 119.73 1095.5 13122 -12027 -12027 9.9376 9.8313 4.6606 1.4563e+05 2024-05-09 02:19:32,241 INFO [main.py:798]
{rank 0/64} MD step = 238900 step time: 00:00:00.396719 Performance: 35.766 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:19:37,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238900 47780 120.7 1181.7 13229 -12047 -12047 9.9424 9.8364 4.664 1.4566e+05 2024-05-09 02:20:16,862 INFO [main.py:798]
{rank 0/64} MD step = 239000 step time: 00:00:00.371375 Performance: 35.767 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:20:22,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239000 47800 120.37 1422.3 13193 -11770 -11770 9.9469 9.8411 4.6673 1.4573e+05 2024-05-09 02:21:01,090 INFO [main.py:798]
{rank 0/64} MD step = 239100 step time: 00:00:00.375838 Performance: 35.768 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:21:06,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239100 47820 119.4 1141.4 13086 -11945 -11945 9.9521 9.8443 4.6678 1.4577e+05 2024-05-09 02:21:45,654 INFO [main.py:798]
{rank 0/64} MD step = 239200 step time: 00:00:00.404112 Performance: 35.770 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:21:51,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239200 47840 119.52 1046.6 13100 -12053 -12053 9.9562 9.8475 4.6703 1.4582e+05 2024-05-09 02:22:29,185 INFO [main.py:798]
{rank 0/64} MD step = 239300 step time: 00:00:00.393477 Performance: 35.771 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:22:35,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239300 47860 120.22 969.21 13176 -12207 -12207 9.9599 9.8524 4.6719 1.4585e+05 2024-05-09 02:23:11,711 INFO [main.py:798]
{rank 0/64} MD step = 239400 step time: 00:00:00.327923 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:23:18,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239400 47880 121.72 1314.2 13341 -12027 -12027 9.9651 9.8566 4.6735 1.4595e+05 2024-05-09 02:24:00,201 INFO [main.py:798]
{rank 0/64} MD step = 239500 step time: 00:00:00.347336 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:24:17,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239500 47900 120.16 1219.7 13170 -11950 -11950 9.9704 9.8589 4.6756 1.4595e+05 2024-05-09 02:24:54,635 INFO [main.py:798]
{rank 0/64} MD step = 239600 step time: 00:00:00.395718 Performance: 35.771 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:25:03,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239600 47920 118.88 1049.8 13030 -11980 -11980 9.9738 9.8622 4.677 1.4602e+05 2024-05-09 02:25:42,157 INFO [main.py:798]
{rank 0/64} MD step = 239700 step time: 00:00:00.383574 Performance: 35.771 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:25:49,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239700 47940 119.36 1157.9 13082 -11924 -11924 9.9796 9.8686 4.6787 1.461e+05 2024-05-09 02:26:27,160 INFO [main.py:798]
{rank 0/64} MD step = 239800 step time: 00:00:00.406552 Performance: 35.772 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:26:32,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239800 47960 119.25 1171.5 13070 -11898 -11898 9.983 9.8727 4.6804 1.4616e+05 2024-05-09 02:27:11,018 INFO [main.py:798]
{rank 0/64} MD step = 239900 step time: 00:00:00.420898 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:27:15,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239900 47980 118.78 928.89 13018 -12089 -12089 9.9858 9.8761 4.6848 1.462e+05 2024-05-09 02:27:55,108 INFO [main.py:798]
{rank 0/64} MD step = 240000 step time: 00:00:00.399184 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:28:02,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240000 48000 119.18 1258 13063 -11805 -11805 9.9888 9.8809 4.6884 1.4629e+05 2024-05-09 02:28:39,190 INFO [main.py:798]
{rank 0/64} MD step = 240100 step time: 00:00:00.364268 Performance: 35.776 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:28:48,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240100 48020 119.45 1008.2 13092 -12083 -12083 9.9924 9.886 4.6908 1.463e+05 2024-05-09 02:29:26,010 INFO [main.py:798]
{rank 0/64} MD step = 240200 step time: 00:00:00.376294 Performance: 35.777 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:29:49,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240200 48040 120.56 1146.8 13213 -12067 -12067 9.9964 9.8901 4.6929 1.4636e+05 2024-05-09 02:30:25,636 INFO [main.py:798]
{rank 0/64} MD step = 240300 step time: 00:00:00.416910 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:30:34,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240300 48060 119.45 1250.2 13092 -11842 -11842 9.9998 9.8924 4.6952 1.4642e+05 2024-05-09 02:31:11,570 INFO [main.py:798]
{rank 0/64} MD step = 240400 step time: 00:00:00.394721 Performance: 35.774 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:31:17,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240400 48080 120.82 1359.6 13243 -11883 -11883 10.003 9.8966 4.697 1.4647e+05 2024-05-09 02:31:54,315 INFO [main.py:798]
{rank 0/64} MD step = 240500 step time: 00:00:00.387381 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:32:03,459 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240500 48100 118.51 925.63 12989 -12063 -12063 10.006 9.9015 4.6987 1.4651e+05 2024-05-09 02:32:40,515 INFO [main.py:798]
{rank 0/64} MD step = 240600 step time: 00:00:00.380161 Performance: 35.776 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:32:48,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240600 48120 121.08 1201 13271 -12070 -12070 10.01 9.9048 4.6996 1.4655e+05 2024-05-09 02:33:25,299 INFO [main.py:798]
{rank 0/64} MD step = 240700 step time: 00:00:00.395138 Performance: 35.777 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:33:32,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240700 48140 122.65 1459.3 13443 -11984 -11984 10.014 9.9098 4.7013 1.4665e+05 2024-05-09 02:34:10,371 INFO [main.py:798]
{rank 0/64} MD step = 240800 step time: 00:00:00.365819 Performance: 35.778 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-09 02:34:19,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240800 48160 118.61 1070 13000 -11930 -11930 10.018 9.9146 4.7051 1.467e+05 2024-05-09 02:34:54,732 INFO [main.py:798]
{rank 0/64} MD step = 240900 step time: 00:00:00.360421 Performance: 35.779 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:35:01,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240900 48180 119.87 1111.9 13138 -12026 -12026 10.022 9.9197 4.7064 1.4673e+05 2024-05-09 02:35:38,933 INFO [main.py:798]
{rank 0/64} MD step = 241000 step time: 00:00:00.351701 Performance: 35.781 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:35:45,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241000 48200 119.75 1165.8 13124 -11958 -11958 10.025 9.9232 4.7097 1.468e+05 2024-05-09 02:36:24,137 INFO [main.py:798]
{rank 0/64} MD step = 241100 step time: 00:00:00.360130 Performance: 35.782 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:36:30,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241100 48220 120.27 1198 13182 -11984 -11984 10.029 9.9267 4.7114 1.4686e+05 2024-05-09 02:37:07,979 INFO [main.py:798]
{rank 0/64} MD step = 241200 step time: 00:00:00.373542 Performance: 35.783 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:37:17,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241200 48240 120.33 1162.6 13189 -12026 -12026 10.033 9.93 4.7133 1.4692e+05 2024-05-09 02:37:52,922 INFO [main.py:798]
{rank 0/64} MD step = 241300 step time: 00:00:00.380415 Performance: 35.784 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:38:00,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241300 48260 119.55 1203.1 13103 -11899 -11899 10.038 9.9336 4.7155 1.4697e+05 2024-05-09 02:38:37,223 INFO [main.py:798]
{rank 0/64} MD step = 241400 step time: 00:00:00.427570 Performance: 35.785 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:38:44,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241400 48280 120.44 1218.5 13201 -11982 -11982 10.039 9.9374 4.716 1.4703e+05 2024-05-09 02:39:23,475 INFO [main.py:798]
{rank 0/64} MD step = 241500 step time: 00:00:00.360527 Performance: 35.786 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:39:31,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241500 48300 118.73 1038.8 13013 -11974 -11974 10.042 9.9432 4.7182 1.4708e+05 2024-05-09 02:40:08,020 INFO [main.py:798]
{rank 0/64} MD step = 241600 step time: 00:00:00.411839 Performance: 35.787 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:40:13,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241600 48320 119.6 1031.5 13108 -12077 -12077 10.045 9.9491 4.719 1.4712e+05 2024-05-09 02:40:52,040 INFO [main.py:798]
{rank 0/64} MD step = 241700 step time: 00:00:00.362600 Performance: 35.788 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:40:58,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241700 48340 121.83 1433.3 13352 -11919 -11919 10.049 9.9541 4.7203 1.4718e+05 2024-05-09 02:41:35,997 INFO [main.py:798]
{rank 0/64} MD step = 241800 step time: 00:00:00.418596 Performance: 35.790 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:41:42,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241800 48360 119.68 1214.6 13117 -11903 -11903 10.052 9.9594 4.7226 1.4722e+05 2024-05-09 02:42:20,357 INFO [main.py:798]
{rank 0/64} MD step = 241900 step time: 00:00:00.359620 Performance: 35.791 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:42:26,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241900 48380 119.8 1189.5 13130 -11940 -11940 10.055 9.962 4.7234 1.4726e+05 2024-05-09 02:43:03,135 INFO [main.py:798]
{rank 0/64} MD step = 242000 step time: 00:00:00.349889 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:43:17,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242000 48400 119.84 1255.2 13135 -11879 -11879 10.06 9.9654 4.7268 1.4733e+05 2024-05-09 02:43:55,378 INFO [main.py:798]
{rank 0/64} MD step = 242100 step time: 00:00:00.392278 Performance: 35.791 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:44:07,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242100 48420 120.6 1340 13218 -11878 -11878 10.063 9.9702 4.7315 1.4739e+05 2024-05-09 02:44:44,672 INFO [main.py:798]
{rank 0/64} MD step = 242200 step time: 00:00:00.379663 Performance: 35.791 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:45:01,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242200 48440 120.38 1238.5 13193 -11955 -11955 10.068 9.9745 4.732 1.4743e+05 2024-05-09 02:45:38,813 INFO [main.py:798]
{rank 0/64} MD step = 242300 step time: 00:00:00.417596 Performance: 35.789 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:45:47,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242300 48460 119.33 980.68 13079 -12098 -12098 10.073 9.9789 4.7348 1.475e+05 2024-05-09 02:46:26,736 INFO [main.py:798]
{rank 0/64} MD step = 242400 step time: 00:00:00.440780 Performance: 35.789 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:46:33,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242400 48480 118.19 761.98 12953 -12191 -12191 10.076 9.9835 4.7341 1.4753e+05 2024-05-09 02:47:13,396 INFO [main.py:798]
{rank 0/64} MD step = 242500 step time: 00:00:00.399734 Performance: 35.790 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:47:22,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242500 48500 118.83 988.57 13024 -12035 -12035 10.08 9.9865 4.7384 1.4761e+05 2024-05-09 02:48:00,177 INFO [main.py:798]
{rank 0/64} MD step = 242600 step time: 00:00:00.365915 Performance: 35.790 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:48:06,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242600 48520 119.15 1171.5 13059 -11887 -11887 10.085 9.9924 4.7385 1.4766e+05 2024-05-09 02:48:43,372 INFO [main.py:798]
{rank 0/64} MD step = 242700 step time: 00:00:00.366678 Performance: 35.792 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:48:50,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242700 48540 119.72 1127.6 13122 -11994 -11994 10.088 9.9955 4.7423 1.4768e+05 2024-05-09 02:49:27,959 INFO [main.py:798]
{rank 0/64} MD step = 242800 step time: 00:00:00.372997 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:49:34,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242800 48560 121 1257.9 13262 -12004 -12004 10.09 9.9999 4.7438 1.4775e+05 2024-05-09 02:50:12,363 INFO [main.py:798]
{rank 0/64} MD step = 242900 step time: 00:00:00.364130 Performance: 35.794 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-09 02:50:18,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242900 48580 121.02 1356.3 13264 -11908 -11908 10.095 10.005 4.7472 1.4781e+05 2024-05-09 02:50:55,785 INFO [main.py:798]
{rank 0/64} MD step = 243000 step time: 00:00:00.376799 Performance: 35.796 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 02:51:02,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243000 48600 121.18 1286.4 13282 -11996 -11996 10.098 10.011 4.7486 1.4783e+05 2024-05-09 02:51:40,432 INFO [main.py:798]
{rank 0/64} MD step = 243100 step time: 00:00:00.363346 Performance: 35.797 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 02:51:45,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243100 48620 121.13 1243.9 13276 -12033 -12033 10.102 10.015 4.7506 1.4789e+05 2024-05-09 02:52:24,433 INFO [main.py:798]
{rank 0/64} MD step = 243200 step time: 00:00:00.341329 Performance: 35.798 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 02:52:31,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243200 48640 122.5 1626.6 13426 -11800 -11800 10.108 10.019 4.7525 1.4794e+05 2024-05-09 02:53:10,585 INFO [main.py:798]
{rank 0/64} MD step = 243300 step time: 00:00:00.369166 Performance: 35.799 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 02:53:15,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243300 48660 121.06 1554.6 13268 -11714 -11714 10.112 10.023 4.7525 1.48e+05 2024-05-09 02:53:54,657 INFO [main.py:798]
{rank 0/64} MD step = 243400 step time: 00:00:00.370364 Performance: 35.800 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 02:54:01,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243400 48680 120.01 1335.2 13153 -11818 -11818 10.116 10.029 4.7547 1.4806e+05 2024-05-09 02:54:43,021 INFO [main.py:798]
{rank 0/64} MD step = 243500 step time: 00:00:00.369508 Performance: 35.800 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 02:54:57,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243500 48700 120.02 1298.4 13154 -11856 -11856 10.12 10.035 4.7562 1.4809e+05 2024-05-09 02:55:33,865 INFO [main.py:798]
{rank 0/64} MD step = 243600 step time: 00:00:00.389623 Performance: 35.799 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 02:55:39,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243600 48720 119.73 1225.6 13122 -11897 -11897 10.126 10.039 4.757 1.481e+05 2024-05-09 02:56:18,928 INFO [main.py:798]
{rank 0/64} MD step = 243700 step time: 00:00:00.400478 Performance: 35.800 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 02:56:36,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243700 48740 120.94 1390.1 13256 -11866 -11866 10.129 10.043 4.7587 1.4818e+05 2024-05-09 02:57:14,073 INFO [main.py:798]
{rank 0/64} MD step = 243800 step time: 00:00:00.414860 Performance: 35.798 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 02:57:19,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243800 48760 118.75 1119.4 13015 -11896 -11896 10.133 10.045 4.7604 1.4823e+05 2024-05-09 02:57:58,486 INFO [main.py:798]
{rank 0/64} MD step = 243900 step time: 00:00:00.400005 Performance: 35.799 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 02:58:05,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243900 48780 121.58 1335.9 13325 -11989 -11989 10.136 10.049 4.7621 1.4825e+05 2024-05-09 02:58:42,323 INFO [main.py:798]
{rank 0/64} MD step = 244000 step time: 00:00:00.396625 Performance: 35.801 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 02:58:48,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244000 48800 119.91 1257.1 13142 -11885 -11885 10.14 10.053 4.7625 1.4831e+05 2024-05-09 02:59:28,112 INFO [main.py:798]
{rank 0/64} MD step = 244100 step time: 00:00:00.409007 Performance: 35.801 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 02:59:32,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244100 48820 119.98 1211.5 13150 -11939 -11939 10.144 10.055 4.7645 1.4835e+05 2024-05-09 03:00:12,307 INFO [main.py:798]
{rank 0/64} MD step = 244200 step time: 00:00:00.388688 Performance: 35.803 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:00:20,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244200 48840 119 1266.7 13042 -11775 -11775 10.147 10.06 4.7664 1.4842e+05 2024-05-09 03:00:57,799 INFO [main.py:798]
{rank 0/64} MD step = 244300 step time: 00:00:00.391025 Performance: 35.803 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:01:06,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244300 48860 121.7 1548.8 13338 -11789 -11789 10.152 10.065 4.7691 1.4846e+05 2024-05-09 03:01:43,983 INFO [main.py:798]
{rank 0/64} MD step = 244400 step time: 00:00:00.382010 Performance: 35.804 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:01:52,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244400 48880 121.23 1408 13287 -11879 -11879 10.155 10.072 4.7712 1.4852e+05 2024-05-09 03:02:30,678 INFO [main.py:798]
{rank 0/64} MD step = 244500 step time: 00:00:00.408300 Performance: 35.804 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:02:36,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244500 48900 120.09 1303.7 13162 -11858 -11858 10.161 10.076 4.775 1.4859e+05 2024-05-09 03:03:13,422 INFO [main.py:798]
{rank 0/64} MD step = 244600 step time: 00:00:00.390812 Performance: 35.806 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:03:19,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244600 48920 121.39 1368.9 13304 -11935 -11935 10.166 10.079 4.7775 1.4861e+05 2024-05-09 03:03:57,917 INFO [main.py:798]
{rank 0/64} MD step = 244700 step time: 00:00:00.412652 Performance: 35.807 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:04:13,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244700 48940 119.54 1171 13102 -11931 -11931 10.168 10.084 4.7769 1.4868e+05 2024-05-09 03:04:52,059 INFO [main.py:798]
{rank 0/64} MD step = 244800 step time: 00:00:00.389051 Performance: 35.806 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:05:11,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244800 48960 121.54 1295.4 13321 -12026 -12026 10.174 10.091 4.7774 1.4872e+05 2024-05-09 03:05:50,881 INFO [main.py:798]
{rank 0/64} MD step = 244900 step time: 00:00:00.371188 Performance: 35.802 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:05:57,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244900 48980 118.24 1074.9 12959 -11885 -11885 10.177 10.093 4.78 1.4879e+05 2024-05-09 03:06:35,916 INFO [main.py:798]
{rank 0/64} MD step = 245000 step time: 00:00:00.395524 Performance: 35.803 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:06:45,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245000 49000 117.9 961.55 12922 -11960 -11960 10.182 10.098 4.7806 1.4885e+05 2024-05-09 03:07:25,110 INFO [main.py:798]
{rank 0/64} MD step = 245100 step time: 00:00:00.361817 Performance: 35.803 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:07:31,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245100 49020 119.66 1178.3 13115 -11937 -11937 10.185 10.102 4.7831 1.4889e+05 2024-05-09 03:08:08,545 INFO [main.py:798]
{rank 0/64} MD step = 245200 step time: 00:00:00.360310 Performance: 35.804 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:08:17,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245200 49040 120.26 1304.3 13180 -11876 -11876 10.189 10.105 4.7856 1.4897e+05 2024-05-09 03:08:57,287 INFO [main.py:798]
{rank 0/64} MD step = 245300 step time: 00:00:00.371645 Performance: 35.804 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:09:03,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245300 49060 120.81 1522.6 13241 -11718 -11718 10.192 10.11 4.787 1.4899e+05 2024-05-09 03:09:41,052 INFO [main.py:798]
{rank 0/64} MD step = 245400 step time: 00:00:00.358355 Performance: 35.806 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:09:46,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245400 49080 120.71 1463.4 13230 -11767 -11767 10.197 10.115 4.7899 1.4905e+05 2024-05-09 03:10:25,813 INFO [main.py:798]
{rank 0/64} MD step = 245500 step time: 00:00:00.363727 Performance: 35.807 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:10:34,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245500 49100 118.56 1239 12995 -11756 -11756 10.201 10.118 4.7891 1.4908e+05 2024-05-09 03:11:11,959 INFO [main.py:798]
{rank 0/64} MD step = 245600 step time: 00:00:00.364965 Performance: 35.807 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:11:19,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245600 49120 121 1515.5 13261 -11746 -11746 10.207 10.123 4.7889 1.4912e+05 2024-05-09 03:11:58,662 INFO [main.py:798]
{rank 0/64} MD step = 245700 step time: 00:00:00.367475 Performance: 35.808 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:12:06,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245700 49140 119.84 1215.4 13135 -11920 -11920 10.211 10.127 4.7925 1.4917e+05 2024-05-09 03:12:44,472 INFO [main.py:798]
{rank 0/64} MD step = 245800 step time: 00:00:00.414811 Performance: 35.809 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:12:56,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245800 49160 118.57 1166.9 12995 -11828 -11828 10.215 10.131 4.7942 1.4923e+05 2024-05-09 03:13:31,620 INFO [main.py:798]
{rank 0/64} MD step = 245900 step time: 00:00:00.388954 Performance: 35.809 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:13:39,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245900 49180 119.21 1276.5 13065 -11789 -11789 10.219 10.132 4.7974 1.493e+05 2024-05-09 03:14:18,687 INFO [main.py:798]
{rank 0/64} MD step = 246000 step time: 00:00:00.379873 Performance: 35.809 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:14:27,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246000 49200 121.11 1566.7 13274 -11708 -11708 10.224 10.136 4.7995 1.4936e+05 2024-05-09 03:15:09,592 INFO [main.py:798]
{rank 0/64} MD step = 246100 step time: 00:00:00.408311 Performance: 35.808 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:15:17,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246100 49220 119.35 1202 13081 -11879 -11879 10.228 10.14 4.8018 1.4936e+05 2024-05-09 03:15:55,531 INFO [main.py:798]
{rank 0/64} MD step = 246200 step time: 00:00:00.376844 Performance: 35.809 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:16:02,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246200 49240 120.48 1216.5 13205 -11989 -11989 10.233 10.145 4.805 1.4944e+05 2024-05-09 03:16:40,307 INFO [main.py:798]
{rank 0/64} MD step = 246300 step time: 00:00:00.387720 Performance: 35.810 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:16:46,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246300 49260 119.84 1329.3 13134 -11805 -11805 10.237 10.147 4.8058 1.4949e+05 2024-05-09 03:17:22,923 INFO [main.py:798]
{rank 0/64} MD step = 246400 step time: 00:00:00.355950 Performance: 35.812 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:17:32,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246400 49280 119.03 1129.6 13046 -11916 -11916 10.242 10.151 4.8095 1.4953e+05 2024-05-09 03:18:08,509 INFO [main.py:798]
{rank 0/64} MD step = 246500 step time: 00:00:00.399118 Performance: 35.813 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-09 03:18:16,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246500 49300 120.79 1401.8 13239 -11837 -11837 10.244 10.155 4.8099 1.4959e+05 2024-05-09 03:18:55,893 INFO [main.py:798]
{rank 0/64} MD step = 246600 step time: 00:00:00.416139 Performance: 35.813 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:19:03,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246600 49320 119.81 1224.3 13132 -11908 -11908 10.247 10.161 4.8113 1.4962e+05 2024-05-09 03:19:40,817 INFO [main.py:798]
{rank 0/64} MD step = 246700 step time: 00:00:00.424805 Performance: 35.814 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:19:48,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246700 49340 119.03 1114.5 13046 -11932 -11932 10.249 10.164 4.8152 1.4964e+05 2024-05-09 03:20:26,812 INFO [main.py:798]
{rank 0/64} MD step = 246800 step time: 00:00:00.363012 Performance: 35.815 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:20:33,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246800 49360 120.1 1393.5 13163 -11770 -11770 10.252 10.168 4.8157 1.4974e+05 2024-05-09 03:21:11,869 INFO [main.py:798]
{rank 0/64} MD step = 246900 step time: 00:00:00.415241 Performance: 35.816 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:21:16,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246900 49380 121.49 1387.3 13315 -11928 -11928 10.256 10.173 4.8198 1.4978e+05 2024-05-09 03:21:54,542 INFO [main.py:798]
{rank 0/64} MD step = 247000 step time: 00:00:00.359414 Performance: 35.817 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:22:00,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247000 49400 121.63 1367.8 13331 -11963 -11963 10.259 10.177 4.8226 1.4982e+05 2024-05-09 03:22:38,485 INFO [main.py:798]
{rank 0/64} MD step = 247100 step time: 00:00:00.388810 Performance: 35.819 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:22:45,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247100 49420 120.79 1211.8 13239 -12027 -12027 10.263 10.182 4.8259 1.4987e+05 2024-05-09 03:23:23,169 INFO [main.py:798]
{rank 0/64} MD step = 247200 step time: 00:00:00.368838 Performance: 35.820 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:23:29,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247200 49440 120.06 1189.4 13159 -11969 -11969 10.267 10.185 4.8278 1.4992e+05 2024-05-09 03:24:11,327 INFO [main.py:798]
{rank 0/64} MD step = 247300 step time: 00:00:00.399813 Performance: 35.820 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:24:17,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247300 49460 119.18 1228 13063 -11835 -11835 10.27 10.19 4.8299 1.4999e+05 2024-05-09 03:24:56,056 INFO [main.py:798]
{rank 0/64} MD step = 247400 step time: 00:00:00.361823 Performance: 35.821 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:25:01,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247400 49480 120.37 969.61 13192 -12223 -12223 10.274 10.194 4.8311 1.5001e+05 2024-05-09 03:25:40,184 INFO [main.py:798]
{rank 0/64} MD step = 247500 step time: 00:00:00.367369 Performance: 35.822 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:25:46,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247500 49500 120.99 1349.9 13260 -11910 -11910 10.278 10.198 4.8336 1.5008e+05 2024-05-09 03:26:23,191 INFO [main.py:798]
{rank 0/64} MD step = 247600 step time: 00:00:00.358623 Performance: 35.824 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:26:30,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247600 49520 119.49 1222.5 13096 -11874 -11874 10.285 10.202 4.8365 1.5014e+05 2024-05-09 03:27:09,557 INFO [main.py:798]
{rank 0/64} MD step = 247700 step time: 00:00:00.342081 Performance: 35.824 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:27:17,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247700 49540 121.65 1502.6 13333 -11831 -11831 10.289 10.207 4.8379 1.5022e+05 2024-05-09 03:27:56,720 INFO [main.py:798]
{rank 0/64} MD step = 247800 step time: 00:00:00.352212 Performance: 35.824 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:28:04,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247800 49560 119.79 1064.2 13129 -12065 -12065 10.292 10.21 4.8397 1.5025e+05 2024-05-09 03:28:42,793 INFO [main.py:798]
{rank 0/64} MD step = 247900 step time: 00:00:00.367297 Performance: 35.825 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:28:49,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247900 49580 119.8 1254.7 13130 -11876 -11876 10.296 10.212 4.8407 1.5033e+05 2024-05-09 03:29:30,315 INFO [main.py:798]
{rank 0/64} MD step = 248000 step time: 00:00:00.349244 Performance: 35.825 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:29:36,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248000 49600 118.66 1052.6 13005 -11953 -11953 10.298 10.217 4.844 1.5036e+05 2024-05-09 03:30:12,949 INFO [main.py:798]
{rank 0/64} MD step = 248100 step time: 00:00:00.319296 Performance: 35.827 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:30:23,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248100 49620 121.02 1240.8 13264 -12023 -12023 10.303 10.222 4.8453 1.5042e+05 2024-05-09 03:31:02,542 INFO [main.py:798]
{rank 0/64} MD step = 248200 step time: 00:00:00.329020 Performance: 35.827 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:31:09,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248200 49640 119.18 1117.7 13063 -11945 -11945 10.309 10.226 4.8467 1.5045e+05 2024-05-09 03:31:47,436 INFO [main.py:798]
{rank 0/64} MD step = 248300 step time: 00:00:00.326284 Performance: 35.828 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:31:54,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248300 49660 119.08 951.11 13051 -12100 -12100 10.316 10.231 4.8488 1.5051e+05 2024-05-09 03:32:34,884 INFO [main.py:798]
{rank 0/64} MD step = 248400 step time: 00:00:00.384647 Performance: 35.828 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:32:40,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248400 49680 119.13 984.08 13056 -12072 -12072 10.318 10.235 4.8483 1.5054e+05 2024-05-09 03:33:22,606 INFO [main.py:798]
{rank 0/64} MD step = 248500 step time: 00:00:00.351450 Performance: 35.828 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:33:29,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248500 49700 120.53 1231.1 13210 -11979 -11979 10.321 10.241 4.8479 1.5061e+05 2024-05-09 03:34:07,812 INFO [main.py:798]
{rank 0/64} MD step = 248600 step time: 00:00:00.343611 Performance: 35.829 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:34:15,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248600 49720 120.72 1257.1 13231 -11974 -11974 10.328 10.248 4.85 1.5065e+05 2024-05-09 03:34:54,014 INFO [main.py:798]
{rank 0/64} MD step = 248700 step time: 00:00:00.342336 Performance: 35.829 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:35:01,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248700 49740 121.58 1270.7 13325 -12055 -12055 10.332 10.254 4.8512 1.507e+05 2024-05-09 03:35:40,420 INFO [main.py:798]
{rank 0/64} MD step = 248800 step time: 00:00:00.370548 Performance: 35.830 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-09 03:35:46,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248800 49760 119.45 1162 13092 -11930 -11930 10.338 10.258 4.8535 1.5078e+05 2024-05-09 03:36:24,879 INFO [main.py:798]
{rank 0/64} MD step = 248900 step time: 00:00:00.399427 Performance: 35.831 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:36:31,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248900 49780 121.03 1239.4 13265 -12025 -12025 10.34 10.262 4.8535 1.5082e+05 2024-05-09 03:37:10,443 INFO [main.py:798]
{rank 0/64} MD step = 249000 step time: 00:00:00.379671 Performance: 35.832 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:37:16,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249000 49800 121.05 1157.7 13267 -12110 -12110 10.347 10.267 4.8544 1.5083e+05 2024-05-09 03:37:55,149 INFO [main.py:798]
{rank 0/64} MD step = 249100 step time: 00:00:00.397158 Performance: 35.833 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:38:01,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249100 49820 117.99 1030.8 12932 -11901 -11901 10.35 10.274 4.8566 1.5094e+05 2024-05-09 03:38:39,467 INFO [main.py:798]
{rank 0/64} MD step = 249200 step time: 00:00:00.366721 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:38:47,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249200 49840 118.9 1035.1 13031 -11996 -11996 10.354 10.277 4.8565 1.51e+05 2024-05-09 03:39:24,691 INFO [main.py:798]
{rank 0/64} MD step = 249300 step time: 00:00:00.391071 Performance: 35.835 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:39:32,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249300 49860 119.12 943.09 13056 -12113 -12113 10.359 10.282 4.856 1.5104e+05 2024-05-09 03:40:08,618 INFO [main.py:798]
{rank 0/64} MD step = 249400 step time: 00:00:00.373380 Performance: 35.836 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:40:15,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249400 49880 120.11 1076.6 13164 -12087 -12087 10.363 10.287 4.858 1.5109e+05 2024-05-09 03:40:53,087 INFO [main.py:798]
{rank 0/64} MD step = 249500 step time: 00:00:00.392951 Performance: 35.837 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:41:00,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249500 49900 118.5 1050.4 12988 -11937 -11937 10.366 10.294 4.8595 1.5118e+05 2024-05-09 03:41:39,184 INFO [main.py:798]
{rank 0/64} MD step = 249600 step time: 00:00:00.429648 Performance: 35.838 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:41:43,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249600 49920 118.77 1004.7 13018 -12013 -12013 10.371 10.298 4.8617 1.5121e+05 2024-05-09 03:42:23,972 INFO [main.py:798]
{rank 0/64} MD step = 249700 step time: 00:00:00.399240 Performance: 35.839 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:42:32,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249700 49940 120.63 1091.6 13221 -12130 -12130 10.376 10.302 4.8624 1.513e+05 2024-05-09 03:43:09,939 INFO [main.py:798]
{rank 0/64} MD step = 249800 step time: 00:00:00.384222 Performance: 35.840 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:43:17,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249800 49960 120.77 1211.3 13236 -12025 -12025 10.379 10.307 4.8624 1.5135e+05 2024-05-09 03:43:55,542 INFO [main.py:798]
{rank 0/64} MD step = 249900 step time: 00:00:00.396158 Performance: 35.841 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:44:01,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249900 49980 121.41 1297.6 13307 -12009 -12009 10.384 10.312 4.8645 1.5139e+05 2024-05-09 03:44:37,773 INFO [main.py:798]
{rank 0/64} MD step = 250000 step time: 00:00:00.356965 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:44:46,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250000 50000 118.96 1166.2 13038 -11872 -11872 10.389 10.316 4.8656 1.5142e+05 2024-05-09 03:45:26,796 INFO [main.py:798]
{rank 0/64} MD step = 250100 step time: 00:00:00.381454 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:45:32,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250100 50020 119.44 1242.8 13091 -11848 -11848 10.393 10.323 4.8658 1.5147e+05 2024-05-09 03:46:13,477 INFO [main.py:798]
{rank 0/64} MD step = 250200 step time: 00:00:00.396477 Performance: 35.843 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:46:19,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250200 50040 122.41 1462.9 13416 -11953 -11953 10.397 10.327 4.8682 1.5151e+05 2024-05-09 03:46:57,525 INFO [main.py:798]
{rank 0/64} MD step = 250300 step time: 00:00:00.372613 Performance: 35.844 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:47:06,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250300 50060 119.68 1209.4 13117 -11907 -11907 10.401 10.332 4.871 1.5155e+05 2024-05-09 03:47:41,905 INFO [main.py:798]
{rank 0/64} MD step = 250400 step time: 00:00:00.363597 Performance: 35.845 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:47:48,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250400 50080 120.74 1242.1 13234 -11992 -11992 10.403 10.336 4.872 1.516e+05 2024-05-09 03:48:26,613 INFO [main.py:798]
{rank 0/64} MD step = 250500 step time: 00:00:00.372441 Performance: 35.846 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:48:35,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250500 50100 118.88 966.13 13030 -12063 -12063 10.409 10.341 4.8721 1.5168e+05 2024-05-09 03:49:11,167 INFO [main.py:798]
{rank 0/64} MD step = 250600 step time: 00:00:00.351514 Performance: 35.847 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:49:29,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250600 50120 120.44 1066.6 13201 -12134 -12134 10.413 10.347 4.8728 1.5169e+05 2024-05-09 03:50:07,720 INFO [main.py:798]
{rank 0/64} MD step = 250700 step time: 00:00:00.388396 Performance: 35.845 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:50:14,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250700 50140 118.89 864.47 13031 -12166 -12166 10.416 10.352 4.8745 1.5177e+05 2024-05-09 03:50:54,474 INFO [main.py:798]
{rank 0/64} MD step = 250800 step time: 00:00:00.355324 Performance: 35.845 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:51:00,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250800 50160 118.32 704.17 12968 -12264 -12264 10.419 10.356 4.8737 1.5185e+05 2024-05-09 03:51:38,834 INFO [main.py:798]
{rank 0/64} MD step = 250900 step time: 00:00:00.377498 Performance: 35.846 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:51:44,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250900 50180 118.85 969.66 13026 -12056 -12056 10.424 10.361 4.8742 1.5188e+05 2024-05-09 03:52:22,898 INFO [main.py:798]
{rank 0/64} MD step = 251000 step time: 00:00:00.393033 Performance: 35.847 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-09 03:52:28,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251000 50200 120.95 1266.2 13257 -11990 -11990 10.428 10.365 4.8761 1.5192e+05 2024-05-09 03:53:03,768 INFO [main.py:798]
{rank 0/64} MD step = 251100 step time: 00:00:00.367340 Performance: 35.850 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 03:53:11,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251100 50220 121.66 1438.6 13334 -11895 -11895 10.433 10.369 4.8774 1.5198e+05 2024-05-09 03:53:50,490 INFO [main.py:798]
{rank 0/64} MD step = 251200 step time: 00:00:00.416459 Performance: 35.850 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 03:53:56,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251200 50240 120.05 1190.2 13158 -11968 -11968 10.437 10.374 4.8839 1.5207e+05 2024-05-09 03:54:36,481 INFO [main.py:798]
{rank 0/64} MD step = 251300 step time: 00:00:00.404558 Performance: 35.851 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 03:54:44,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251300 50260 119.8 1100.3 13130 -12030 -12030 10.44 10.379 4.8848 1.5213e+05 2024-05-09 03:55:22,069 INFO [main.py:798]
{rank 0/64} MD step = 251400 step time: 00:00:00.417729 Performance: 35.851 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 03:55:33,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251400 50280 120.8 1138.3 13240 -12101 -12101 10.446 10.384 4.8864 1.5216e+05 2024-05-09 03:56:11,729 INFO [main.py:798]
{rank 0/64} MD step = 251500 step time: 00:00:00.384879 Performance: 35.851 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 03:56:16,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251500 50300 120.84 1221 13245 -12024 -12024 10.45 10.388 4.8889 1.5224e+05 2024-05-09 03:56:55,577 INFO [main.py:798]
{rank 0/64} MD step = 251600 step time: 00:00:00.402772 Performance: 35.852 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 03:57:01,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251600 50320 119.79 950.67 13129 -12178 -12178 10.455 10.392 4.8911 1.5226e+05 2024-05-09 03:57:37,832 INFO [main.py:798]
{rank 0/64} MD step = 251700 step time: 00:00:00.417492 Performance: 35.854 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 03:57:44,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251700 50340 118.87 858.55 13028 -12170 -12170 10.459 10.397 4.8928 1.5237e+05 2024-05-09 03:58:26,043 INFO [main.py:798]
{rank 0/64} MD step = 251800 step time: 00:00:00.412348 Performance: 35.854 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 03:58:32,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251800 50360 118.99 870.07 13041 -12171 -12171 10.465 10.399 4.8948 1.5243e+05 2024-05-09 03:59:11,511 INFO [main.py:798]
{rank 0/64} MD step = 251900 step time: 00:00:00.373753 Performance: 35.855 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 03:59:16,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251900 50380 121.63 1380.4 13330 -11950 -11950 10.469 10.403 4.8955 1.5248e+05 2024-05-09 03:59:56,477 INFO [main.py:798]
{rank 0/64} MD step = 252000 step time: 00:00:00.385126 Performance: 35.856 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 04:00:03,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252000 50400 118.65 919.68 13004 -12084 -12084 10.475 10.408 4.8985 1.5255e+05 2024-05-09 04:00:41,607 INFO [main.py:798]
{rank 0/64} MD step = 252100 step time: 00:00:00.384029 Performance: 35.857 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 04:00:47,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252100 50420 120.87 1178.9 13247 -12068 -12068 10.479 10.413 4.901 1.5258e+05 2024-05-09 04:01:25,831 INFO [main.py:798]
{rank 0/64} MD step = 252200 step time: 00:00:00.411428 Performance: 35.858 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 04:01:32,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252200 50440 119.27 1060.3 13072 -12012 -12012 10.481 10.42 4.9015 1.5265e+05 2024-05-09 04:02:10,725 INFO [main.py:798]
{rank 0/64} MD step = 252300 step time: 00:00:00.435497 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 04:02:16,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252300 50460 121.4 1299.8 13306 -12006 -12006 10.487 10.425 4.9063 1.5267e+05 2024-05-09 04:02:57,709 INFO [main.py:798]
{rank 0/64} MD step = 252400 step time: 00:00:00.432493 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 04:03:03,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252400 50480 121.04 1258.3 13266 -12008 -12008 10.491 10.428 4.9082 1.5271e+05 2024-05-09 04:03:41,030 INFO [main.py:798]
{rank 0/64} MD step = 252500 step time: 00:00:00.360555 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 04:03:47,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252500 50500 120.39 1059.6 13195 -12135 -12135 10.494 10.433 4.911 1.5279e+05 2024-05-09 04:04:26,554 INFO [main.py:798]
{rank 0/64} MD step = 252600 step time: 00:00:00.375765 Performance: 35.861 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 04:04:32,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252600 50520 119.87 815.78 13138 -12322 -12322 10.499 10.436 4.9123 1.5284e+05 2024-05-09 04:05:11,010 INFO [main.py:798]
{rank 0/64} MD step = 252700 step time: 00:00:00.326858 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 04:05:17,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252700 50540 120.26 1079.6 13181 -12102 -12102 10.501 10.439 4.9139 1.5292e+05 2024-05-09 04:05:55,389 INFO [main.py:798]
{rank 0/64} MD step = 252800 step time: 00:00:00.334156 Performance: 35.864 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-09 04:05:59,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252800 50560 121.55 1150.1 13322 -12172 -12172 10.506 10.444 4.9154 1.5297e+05 2024-05-09 04:06:39,431 INFO [main.py:798]
{rank 0/64} MD step = 252900 step time: 00:00:00.345865 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:06:46,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252900 50580 120.99 1210.8 13261 -12050 -12050 10.51 10.448 4.9182 1.5305e+05 2024-05-09 04:07:27,356 INFO [main.py:798]
{rank 0/64} MD step = 253000 step time: 00:00:00.350640 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:07:33,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253000 50600 121.45 1321.8 13312 -11990 -11990 10.512 10.453 4.9196 1.5311e+05 2024-05-09 04:08:10,475 INFO [main.py:798]
{rank 0/64} MD step = 253100 step time: 00:00:00.374939 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:08:16,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253100 50620 121.85 1235.8 13355 -12119 -12119 10.517 10.458 4.9218 1.5313e+05 2024-05-09 04:08:54,139 INFO [main.py:798]
{rank 0/64} MD step = 253200 step time: 00:00:00.362037 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:08:58,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253200 50640 119.53 1028.6 13101 -12072 -12072 10.521 10.463 4.924 1.5324e+05 2024-05-09 04:09:39,458 INFO [main.py:798]
{rank 0/64} MD step = 253300 step time: 00:00:00.377999 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:09:46,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253300 50660 121.48 1260 13315 -12055 -12055 10.525 10.467 4.9248 1.5329e+05 2024-05-09 04:10:26,673 INFO [main.py:798]
{rank 0/64} MD step = 253400 step time: 00:00:00.382597 Performance: 35.869 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:10:32,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253400 50680 120.3 1300.9 13185 -11884 -11884 10.53 10.472 4.9266 1.5335e+05 2024-05-09 04:11:11,507 INFO [main.py:798]
{rank 0/64} MD step = 253500 step time: 00:00:00.362377 Performance: 35.870 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:11:18,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253500 50700 119.7 1132.1 13119 -11987 -11987 10.535 10.476 4.9282 1.5337e+05 2024-05-09 04:11:55,327 INFO [main.py:798]
{rank 0/64} MD step = 253600 step time: 00:00:00.354794 Performance: 35.871 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:12:01,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253600 50720 119.21 1167.2 13065 -11898 -11898 10.541 10.478 4.931 1.5348e+05 2024-05-09 04:12:41,725 INFO [main.py:798]
{rank 0/64} MD step = 253700 step time: 00:00:00.392678 Performance: 35.872 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:12:49,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253700 50740 120.52 1191.1 13209 -12018 -12018 10.546 10.481 4.9339 1.5351e+05 2024-05-09 04:13:26,672 INFO [main.py:798]
{rank 0/64} MD step = 253800 step time: 00:00:00.395219 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:13:32,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253800 50760 119.06 853.09 13049 -12196 -12196 10.547 10.485 4.9358 1.536e+05 2024-05-09 04:14:10,083 INFO [main.py:798]
{rank 0/64} MD step = 253900 step time: 00:00:00.373941 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:14:17,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253900 50780 118.41 722.63 12977 -12255 -12255 10.551 10.491 4.9384 1.5362e+05 2024-05-09 04:14:57,266 INFO [main.py:798]
{rank 0/64} MD step = 254000 step time: 00:00:00.366365 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:15:04,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254000 50800 120.26 1123.7 13181 -12057 -12057 10.558 10.496 4.9389 1.5368e+05 2024-05-09 04:15:45,715 INFO [main.py:798]
{rank 0/64} MD step = 254100 step time: 00:00:00.396118 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:15:52,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254100 50820 119.6 926.19 13109 -12183 -12183 10.562 10.502 4.9417 1.5374e+05 2024-05-09 04:16:29,769 INFO [main.py:798]
{rank 0/64} MD step = 254200 step time: 00:00:00.387332 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:16:36,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254200 50840 122.2 1333.3 13394 -12060 -12060 10.565 10.507 4.9429 1.538e+05 2024-05-09 04:17:14,262 INFO [main.py:798]
{rank 0/64} MD step = 254300 step time: 00:00:00.389669 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:17:19,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254300 50860 119.55 1061.6 13102 -12041 -12041 10.568 10.512 4.9429 1.5384e+05 2024-05-09 04:18:00,411 INFO [main.py:798]
{rank 0/64} MD step = 254400 step time: 00:00:00.385360 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:18:07,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254400 50880 118.28 821.92 12963 -12141 -12141 10.571 10.517 4.9442 1.5388e+05 2024-05-09 04:18:45,444 INFO [main.py:798]
{rank 0/64} MD step = 254500 step time: 00:00:00.402273 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:18:51,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254500 50900 120.28 1045.5 13183 -12137 -12137 10.575 10.52 4.9477 1.5397e+05 2024-05-09 04:19:29,681 INFO [main.py:798]
{rank 0/64} MD step = 254600 step time: 00:00:00.389653 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:19:36,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254600 50920 120.28 879.24 13183 -12304 -12304 10.581 10.524 4.9504 1.5401e+05 2024-05-09 04:20:13,897 INFO [main.py:798]
{rank 0/64} MD step = 254700 step time: 00:00:00.398693 Performance: 35.880 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:20:20,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254700 50940 120.56 955.64 13213 -12258 -12258 10.584 10.528 4.9528 1.5407e+05 2024-05-09 04:20:59,198 INFO [main.py:798]
{rank 0/64} MD step = 254800 step time: 00:00:00.386816 Performance: 35.881 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:21:09,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254800 50960 119.19 929.64 13063 -12134 -12134 10.588 10.532 4.9551 1.5415e+05 2024-05-09 04:21:47,043 INFO [main.py:798]
{rank 0/64} MD step = 254900 step time: 00:00:00.377790 Performance: 35.881 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-09 04:21:53,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254900 50980 118.67 755.07 13007 -12252 -12252 10.592 10.536 4.957 1.5419e+05 2024-05-09 04:22:31,166 INFO [main.py:798]
{rank 0/64} MD step = 255000 step time: 00:00:00.358471 Performance: 35.882 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:22:35,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255000 51000 121.33 1181.4 13298 -12117 -12117 10.592 10.54 4.9604 1.5426e+05 2024-05-09 04:23:14,373 INFO [main.py:798]
{rank 0/64} MD step = 255100 step time: 00:00:00.374387 Performance: 35.884 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:23:21,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255100 51020 119.71 770.9 13121 -12350 -12350 10.595 10.544 4.9623 1.5431e+05 2024-05-09 04:24:01,976 INFO [main.py:798]
{rank 0/64} MD step = 255200 step time: 00:00:00.404585 Performance: 35.884 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:24:07,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255200 51040 119.86 1159.9 13137 -11977 -11977 10.598 10.55 4.9626 1.5437e+05 2024-05-09 04:24:46,294 INFO [main.py:798]
{rank 0/64} MD step = 255300 step time: 00:00:00.416352 Performance: 35.885 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:24:52,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255300 51060 117.96 1038.6 12928 -11890 -11890 10.601 10.555 4.9668 1.5444e+05 2024-05-09 04:25:31,643 INFO [main.py:798]
{rank 0/64} MD step = 255400 step time: 00:00:00.397981 Performance: 35.886 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:25:37,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255400 51080 120.57 1356.6 13215 -11858 -11858 10.606 10.56 4.9677 1.5447e+05 2024-05-09 04:26:15,574 INFO [main.py:798]
{rank 0/64} MD step = 255500 step time: 00:00:00.394864 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:26:21,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255500 51100 119.35 1138.7 13081 -11942 -11942 10.61 10.565 4.9706 1.5452e+05 2024-05-09 04:26:59,403 INFO [main.py:798]
{rank 0/64} MD step = 255600 step time: 00:00:00.368896 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:27:05,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255600 51120 121.6 1270.8 13327 -12056 -12056 10.614 10.571 4.975 1.5455e+05 2024-05-09 04:27:43,845 INFO [main.py:798]
{rank 0/64} MD step = 255700 step time: 00:00:00.411164 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:27:49,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255700 51140 119.95 1082.2 13147 -12065 -12065 10.618 10.573 4.9778 1.546e+05 2024-05-09 04:28:26,892 INFO [main.py:798]
{rank 0/64} MD step = 255800 step time: 00:00:00.384215 Performance: 35.891 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:28:34,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255800 51160 120.94 1041.4 13255 -12214 -12214 10.623 10.577 4.981 1.5463e+05 2024-05-09 04:29:11,737 INFO [main.py:798]
{rank 0/64} MD step = 255900 step time: 00:00:00.372442 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:29:18,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255900 51180 121.13 1218.4 13276 -12058 -12058 10.627 10.581 4.983 1.5471e+05 2024-05-09 04:29:57,168 INFO [main.py:798]
{rank 0/64} MD step = 256000 step time: 00:00:00.389711 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:30:05,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256000 51200 119.28 908.15 13073 -12165 -12165 10.63 10.588 4.9854 1.5474e+05 2024-05-09 04:30:44,971 INFO [main.py:798]
{rank 0/64} MD step = 256100 step time: 00:00:00.365292 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:30:50,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256100 51220 119.88 1065.7 13139 -12073 -12073 10.635 10.591 4.9893 1.5483e+05 2024-05-09 04:31:27,841 INFO [main.py:798]
{rank 0/64} MD step = 256200 step time: 00:00:00.378699 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:31:34,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256200 51240 121.55 1426.3 13322 -11896 -11896 10.64 10.595 4.9899 1.549e+05 2024-05-09 04:32:11,957 INFO [main.py:798]
{rank 0/64} MD step = 256300 step time: 00:00:00.377161 Performance: 35.896 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:32:18,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256300 51260 119.02 1004.4 13045 -12040 -12040 10.644 10.599 4.991 1.5495e+05 2024-05-09 04:32:54,623 INFO [main.py:798]
{rank 0/64} MD step = 256400 step time: 00:00:00.398540 Performance: 35.897 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:33:01,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256400 51280 120.27 1084.5 13182 -12098 -12098 10.65 10.604 4.9962 1.5499e+05 2024-05-09 04:33:39,180 INFO [main.py:798]
{rank 0/64} MD step = 256500 step time: 00:00:00.382658 Performance: 35.898 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-09 04:33:45,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256500 51300 120.07 1088 13160 -12072 -12072 10.655 10.605 4.9974 1.5504e+05 2024-05-09 04:34:23,227 INFO [main.py:798]
{rank 0/64} MD step = 256600 step time: 00:00:00.377390 Performance: 35.899 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-09 04:34:28,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256600 51320 119.53 964.35 13101 -12136 -12136 10.657 10.607 4.9981 1.551e+05 2024-05-09 04:35:07,947 INFO [main.py:798]
{rank 0/64} MD step = 256700 step time: 00:00:00.413070 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-09 04:35:15,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256700 51340 119.88 1127.7 13139 -12011 -12011 10.662 10.61 5.0004 1.5514e+05 2024-05-09 04:35:55,778 INFO [main.py:798]
{rank 0/64} MD step = 256800 step time: 00:00:00.392768 Performance: 35.900 ns/day 0.669 hours/ns 2.078 steps/s 2024-05-09 04:36:01,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256800 51360 120.28 1072.6 13183 -12111 -12111 10.667 10.616 5.0023 1.5522e+05 2024-05-09 04:36:39,268 INFO [main.py:798]
{rank 0/64} MD step = 256900 step time: 00:00:00.360955 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:36:44,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256900 51380 118.99 838.31 13042 -12204 -12204 10.672 10.62 5.0041 1.5525e+05 2024-05-09 04:37:21,373 INFO [main.py:798]
{rank 0/64} MD step = 257000 step time: 00:00:00.365887 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:37:27,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257000 51400 119.05 1001.4 13048 -12046 -12046 10.676 10.624 5.0075 1.5531e+05 2024-05-09 04:38:08,779 INFO [main.py:798]
{rank 0/64} MD step = 257100 step time: 00:00:00.372287 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:38:14,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257100 51420 118.18 719.79 12952 -12233 -12233 10.681 10.629 5.0132 1.5537e+05 2024-05-09 04:38:53,437 INFO [main.py:798]
{rank 0/64} MD step = 257200 step time: 00:00:00.381682 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:38:59,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257200 51440 121.15 996.97 13278 -12281 -12281 10.686 10.634 5.0161 1.554e+05 2024-05-09 04:39:37,949 INFO [main.py:798]
{rank 0/64} MD step = 257300 step time: 00:00:00.381959 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:39:44,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257300 51460 119.43 912.71 13090 -12177 -12177 10.691 10.638 5.0197 1.5549e+05 2024-05-09 04:40:24,509 INFO [main.py:798]
{rank 0/64} MD step = 257400 step time: 00:00:00.389642 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:40:31,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257400 51480 118.89 838.59 13031 -12192 -12192 10.697 10.643 5.0218 1.5555e+05 2024-05-09 04:41:09,043 INFO [main.py:798]
{rank 0/64} MD step = 257500 step time: 00:00:00.353522 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:41:16,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257500 51500 120.04 897.03 13157 -12260 -12260 10.7 10.646 5.0245 1.5561e+05 2024-05-09 04:41:52,384 INFO [main.py:798]
{rank 0/64} MD step = 257600 step time: 00:00:00.374960 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:41:58,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257600 51520 119.12 768.02 13056 -12288 -12288 10.706 10.651 5.0247 1.5567e+05 2024-05-09 04:42:36,144 INFO [main.py:798]
{rank 0/64} MD step = 257700 step time: 00:00:00.380847 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:42:42,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257700 51540 120.48 1049.3 13204 -12155 -12155 10.71 10.655 5.0269 1.5574e+05 2024-05-09 04:43:19,547 INFO [main.py:798]
{rank 0/64} MD step = 257800 step time: 00:00:00.390771 Performance: 35.911 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:43:26,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257800 51560 119.76 1112.1 13126 -12013 -12013 10.716 10.659 5.0308 1.5584e+05 2024-05-09 04:44:04,756 INFO [main.py:798]
{rank 0/64} MD step = 257900 step time: 00:00:00.375208 Performance: 35.912 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:44:11,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257900 51580 120.55 1189.9 13212 -12022 -12022 10.722 10.664 5.0336 1.5589e+05 2024-05-09 04:44:51,194 INFO [main.py:798]
{rank 0/64} MD step = 258000 step time: 00:00:00.424582 Performance: 35.913 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:44:57,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258000 51600 122.11 1235.1 13384 -12149 -12149 10.727 10.668 5.0358 1.5595e+05 2024-05-09 04:45:35,913 INFO [main.py:798]
{rank 0/64} MD step = 258100 step time: 00:00:00.385329 Performance: 35.914 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:45:41,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258100 51620 119.52 926.74 13100 -12173 -12173 10.729 10.675 5.0378 1.5601e+05 2024-05-09 04:46:19,718 INFO [main.py:798]
{rank 0/64} MD step = 258200 step time: 00:00:00.377652 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:46:25,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258200 51640 120.92 933.64 13253 -12319 -12319 10.733 10.679 5.0397 1.5606e+05 2024-05-09 04:47:03,768 INFO [main.py:798]
{rank 0/64} MD step = 258300 step time: 00:00:00.376252 Performance: 35.916 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-09 04:47:09,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258300 51660 119.47 900.71 13094 -12194 -12194 10.738 10.685 5.043 1.5611e+05 2024-05-09 04:47:46,884 INFO [main.py:798]
{rank 0/64} MD step = 258400 step time: 00:00:00.397670 Performance: 35.917 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:47:53,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258400 51680 119.67 1002.6 13116 -12113 -12113 10.742 10.689 5.0464 1.5617e+05 2024-05-09 04:48:31,170 INFO [main.py:798]
{rank 0/64} MD step = 258500 step time: 00:00:00.389515 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:48:37,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258500 51700 119.63 928.96 13112 -12183 -12183 10.748 10.694 5.0496 1.5622e+05 2024-05-09 04:49:22,779 INFO [main.py:798]
{rank 0/64} MD step = 258600 step time: 00:00:00.404503 Performance: 35.918 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:49:30,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258600 51720 119.71 972.11 13120 -12148 -12148 10.754 10.699 5.0504 1.5627e+05 2024-05-09 04:50:07,509 INFO [main.py:798]
{rank 0/64} MD step = 258700 step time: 00:00:00.392345 Performance: 35.919 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:50:13,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258700 51740 120.33 1169.9 13188 -12018 -12018 10.759 10.703 5.0515 1.5635e+05 2024-05-09 04:50:51,389 INFO [main.py:798]
{rank 0/64} MD step = 258800 step time: 00:00:00.362196 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:50:58,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258800 51760 121.41 1081.6 13306 -12225 -12225 10.763 10.706 5.0548 1.5638e+05 2024-05-09 04:51:36,985 INFO [main.py:798]
{rank 0/64} MD step = 258900 step time: 00:00:00.338849 Performance: 35.920 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:51:44,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258900 51780 117.22 595.52 12848 -12252 -12252 10.767 10.71 5.0532 1.5642e+05 2024-05-09 04:52:23,947 INFO [main.py:798]
{rank 0/64} MD step = 259000 step time: 00:00:00.353198 Performance: 35.921 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:52:30,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259000 51800 120.88 1225.1 13249 -12024 -12024 10.771 10.714 5.0578 1.5646e+05 2024-05-09 04:53:09,845 INFO [main.py:798]
{rank 0/64} MD step = 259100 step time: 00:00:00.361981 Performance: 35.921 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:53:18,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259100 51820 119.75 1088.1 13125 -12037 -12037 10.776 10.719 5.0602 1.5652e+05 2024-05-09 04:53:57,044 INFO [main.py:798]
{rank 0/64} MD step = 259200 step time: 00:00:00.424237 Performance: 35.922 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:54:01,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259200 51840 119.96 1279.3 13148 -11869 -11869 10.779 10.723 5.0615 1.5661e+05 2024-05-09 04:54:42,033 INFO [main.py:798]
{rank 0/64} MD step = 259300 step time: 00:00:00.382909 Performance: 35.923 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:54:48,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259300 51860 120.56 1075 13213 -12138 -12138 10.783 10.728 5.0641 1.5664e+05 2024-05-09 04:55:26,946 INFO [main.py:798]
{rank 0/64} MD step = 259400 step time: 00:00:00.369312 Performance: 35.924 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:55:32,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259400 51880 120.33 1104.3 13188 -12084 -12084 10.788 10.732 5.0665 1.5673e+05 2024-05-09 04:56:11,272 INFO [main.py:798]
{rank 0/64} MD step = 259500 step time: 00:00:00.348099 Performance: 35.925 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:56:20,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259500 51900 121.62 1341 13329 -11988 -11988 10.791 10.738 5.0663 1.5678e+05 2024-05-09 04:56:59,967 INFO [main.py:798]
{rank 0/64} MD step = 259600 step time: 00:00:00.333589 Performance: 35.924 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:57:06,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259600 51920 119.78 1246.3 13128 -11882 -11882 10.796 10.742 5.0694 1.5685e+05 2024-05-09 04:57:45,194 INFO [main.py:798]
{rank 0/64} MD step = 259700 step time: 00:00:00.368888 Performance: 35.925 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:57:49,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259700 51940 120.6 1366.9 13217 -11850 -11850 10.801 10.745 5.0703 1.569e+05 2024-05-09 04:58:31,456 INFO [main.py:798]
{rank 0/64} MD step = 259800 step time: 00:00:00.405893 Performance: 35.926 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:58:38,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259800 51960 121.73 1424.3 13342 -11918 -11918 10.805 10.747 5.0725 1.5694e+05 2024-05-09 04:59:18,002 INFO [main.py:798]
{rank 0/64} MD step = 259900 step time: 00:00:00.404744 Performance: 35.926 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 04:59:24,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259900 51980 121.32 1445.2 13297 -11852 -11852 10.811 10.754 5.0758 1.57e+05 2024-05-09 05:00:02,450 INFO [main.py:798]
{rank 0/64} MD step = 260000 step time: 00:00:00.385600 Performance: 35.927 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 05:00:08,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260000 52000 121.38 1229.4 13303 -12074 -12074 10.815 10.76 5.0774 1.5704e+05 2024-05-09 05:00:46,045 INFO [main.py:798]
{rank 0/64} MD step = 260100 step time: 00:00:00.411394 Performance: 35.929 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 05:00:52,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260100 52020 121.45 1266.7 13311 -12044 -12044 10.82 10.766 5.0786 1.5712e+05 2024-05-09 05:01:30,741 INFO [main.py:798]
{rank 0/64} MD step = 260200 step time: 00:00:00.361993 Performance: 35.930 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 05:01:37,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260200 52040 119.49 864.29 13096 -12231 -12231 10.826 10.77 5.0801 1.5715e+05 2024-05-09 05:02:16,466 INFO [main.py:798]
{rank 0/64} MD step = 260300 step time: 00:00:00.433466 Performance: 35.930 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 05:02:22,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260300 52060 120.6 1077.3 13218 -12141 -12141 10.831 10.776 5.08 1.5723e+05 2024-05-09 05:02:59,903 INFO [main.py:798]
{rank 0/64} MD step = 260400 step time: 00:00:00.399825 Performance: 35.932 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 05:03:06,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260400 52080 120.43 1056.1 13200 -12144 -12144 10.835 10.782 5.0827 1.5727e+05 2024-05-09 05:03:44,168 INFO [main.py:798]
{rank 0/64} MD step = 260500 step time: 00:00:00.412222 Performance: 35.933 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 05:03:51,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260500 52100 119.17 1005.2 13062 -12056 -12056 10.838 10.789 5.084 1.5733e+05 2024-05-09 05:04:29,247 INFO [main.py:798]
{rank 0/64} MD step = 260600 step time: 00:00:00.379277 Performance: 35.934 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-09 05:04:35,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260600 52120 120.86 1044.3 13246 -12202 -12202 10.842 10.795 5.0863 1.5737e+05 2024-05-09 05:05:15,339 INFO [main.py:798]
{rank 0/64} MD step = 260700 step time: 00:00:00.384160 Performance: 35.934 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:05:23,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260700 52140 120.35 980.06 13190 -12210 -12210 10.847 10.8 5.0868 1.5744e+05 2024-05-09 05:06:00,474 INFO [main.py:798]
{rank 0/64} MD step = 260800 step time: 00:00:00.390053 Performance: 35.935 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:06:05,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260800 52160 119.93 1125.2 13145 -12019 -12019 10.852 10.805 5.0901 1.5752e+05 2024-05-09 05:06:44,057 INFO [main.py:798]
{rank 0/64} MD step = 260900 step time: 00:00:00.364786 Performance: 35.936 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:06:50,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260900 52180 119.14 1049 13058 -12009 -12009 10.857 10.811 5.0908 1.5761e+05 2024-05-09 05:07:28,388 INFO [main.py:798]
{rank 0/64} MD step = 261000 step time: 00:00:00.382739 Performance: 35.937 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:07:35,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261000 52200 118.71 1103.7 13011 -11907 -11907 10.863 10.816 5.0932 1.5767e+05 2024-05-09 05:08:14,478 INFO [main.py:798]
{rank 0/64} MD step = 261100 step time: 00:00:00.365787 Performance: 35.938 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:08:21,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261100 52220 118.56 782.65 12995 -12212 -12212 10.865 10.821 5.0951 1.5768e+05 2024-05-09 05:08:59,584 INFO [main.py:798]
{rank 0/64} MD step = 261200 step time: 00:00:00.365780 Performance: 35.939 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:09:06,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261200 52240 123 1298.2 13481 -12183 -12183 10.869 10.827 5.0961 1.5775e+05 2024-05-09 05:09:46,769 INFO [main.py:798]
{rank 0/64} MD step = 261300 step time: 00:00:00.412810 Performance: 35.939 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:09:52,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261300 52260 119.31 713.07 13076 -12363 -12363 10.875 10.833 5.0983 1.5778e+05 2024-05-09 05:10:28,405 INFO [main.py:798]
{rank 0/64} MD step = 261400 step time: 00:00:00.349334 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:10:39,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261400 52280 119.44 1068.1 13091 -12023 -12023 10.878 10.838 5.1001 1.5788e+05 2024-05-09 05:11:17,612 INFO [main.py:798]
{rank 0/64} MD step = 261500 step time: 00:00:00.375996 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:11:25,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261500 52300 121.49 1236.3 13315 -12079 -12079 10.882 10.842 5.1006 1.5794e+05 2024-05-09 05:12:02,406 INFO [main.py:798]
{rank 0/64} MD step = 261600 step time: 00:00:00.373366 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:12:25,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261600 52320 120.5 1165.6 13207 -12041 -12041 10.888 10.847 5.1026 1.5798e+05 2024-05-09 05:13:04,320 INFO [main.py:798]
{rank 0/64} MD step = 261700 step time: 00:00:00.334898 Performance: 35.937 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:13:15,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261700 52340 118.68 953.93 13008 -12054 -12054 10.892 10.851 5.1051 1.5804e+05 2024-05-09 05:13:52,985 INFO [main.py:798]
{rank 0/64} MD step = 261800 step time: 00:00:00.385521 Performance: 35.937 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:14:04,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261800 52360 119.99 961.61 13151 -12189 -12189 10.894 10.856 5.1074 1.5809e+05 2024-05-09 05:14:43,926 INFO [main.py:798]
{rank 0/64} MD step = 261900 step time: 00:00:00.406535 Performance: 35.937 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:14:50,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261900 52380 119.73 1024.3 13123 -12098 -12098 10.9 10.863 5.1092 1.5814e+05 2024-05-09 05:15:28,670 INFO [main.py:798]
{rank 0/64} MD step = 262000 step time: 00:00:00.418382 Performance: 35.937 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:15:35,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262000 52400 119.26 902.65 13071 -12168 -12168 10.903 10.868 5.1117 1.5818e+05 2024-05-09 05:16:13,177 INFO [main.py:798]
{rank 0/64} MD step = 262100 step time: 00:00:00.402614 Performance: 35.938 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:16:19,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262100 52420 119.63 897.29 13111 -12214 -12214 10.909 10.873 5.1114 1.5824e+05 2024-05-09 05:16:58,603 INFO [main.py:798]
{rank 0/64} MD step = 262200 step time: 00:00:00.394509 Performance: 35.939 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:17:08,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262200 52440 120.06 905.57 13158 -12253 -12253 10.912 10.876 5.1128 1.5828e+05 2024-05-09 05:17:46,808 INFO [main.py:798]
{rank 0/64} MD step = 262300 step time: 00:00:00.391778 Performance: 35.939 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:17:54,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262300 52460 120.9 1131.5 13251 -12119 -12119 10.917 10.882 5.1147 1.5833e+05 2024-05-09 05:18:35,190 INFO [main.py:798]
{rank 0/64} MD step = 262400 step time: 00:00:00.405478 Performance: 35.939 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:18:42,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262400 52480 120.16 932.38 13169 -12237 -12237 10.922 10.884 5.1181 1.5837e+05 2024-05-09 05:19:21,270 INFO [main.py:798]
{rank 0/64} MD step = 262500 step time: 00:00:00.392704 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:19:27,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262500 52500 119.1 796.09 13054 -12257 -12257 10.927 10.888 5.119 1.5843e+05 2024-05-09 05:20:07,436 INFO [main.py:798]
{rank 0/64} MD step = 262600 step time: 00:00:00.365592 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:20:13,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262600 52520 119.44 997.92 13091 -12093 -12093 10.93 10.894 5.1223 1.5845e+05 2024-05-09 05:20:52,272 INFO [main.py:798]
{rank 0/64} MD step = 262700 step time: 00:00:00.359512 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:20:59,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262700 52540 119.37 1130.8 13083 -11952 -11952 10.934 10.9 5.1226 1.5855e+05 2024-05-09 05:21:38,510 INFO [main.py:798]
{rank 0/64} MD step = 262800 step time: 00:00:00.379102 Performance: 35.942 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:21:44,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262800 52560 122.13 1253.4 13385 -12132 -12132 10.94 10.908 5.1242 1.5859e+05 2024-05-09 05:22:23,240 INFO [main.py:798]
{rank 0/64} MD step = 262900 step time: 00:00:00.384570 Performance: 35.943 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:22:29,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262900 52580 120.54 1273.6 13211 -11938 -11938 10.942 10.914 5.1268 1.5868e+05 2024-05-09 05:23:07,771 INFO [main.py:798]
{rank 0/64} MD step = 263000 step time: 00:00:00.390030 Performance: 35.944 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:23:12,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263000 52600 119.34 1161.5 13080 -11918 -11918 10.947 10.919 5.1283 1.5872e+05 2024-05-09 05:23:55,626 INFO [main.py:798]
{rank 0/64} MD step = 263100 step time: 00:00:00.381016 Performance: 35.944 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:24:01,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263100 52620 120.21 980.71 13175 -12194 -12194 10.951 10.923 5.1302 1.5874e+05 2024-05-09 05:24:40,223 INFO [main.py:798]
{rank 0/64} MD step = 263200 step time: 00:00:00.359790 Performance: 35.945 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:24:46,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263200 52640 119.57 1046.6 13105 -12058 -12058 10.954 10.929 5.1316 1.588e+05 2024-05-09 05:25:24,712 INFO [main.py:798]
{rank 0/64} MD step = 263300 step time: 00:00:00.390756 Performance: 35.946 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:25:32,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263300 52660 119.13 915.72 13057 -12141 -12141 10.959 10.935 5.1332 1.5883e+05 2024-05-09 05:26:10,596 INFO [main.py:798]
{rank 0/64} MD step = 263400 step time: 00:00:00.419117 Performance: 35.946 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:26:16,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263400 52680 120.01 1025.9 13153 -12127 -12127 10.963 10.94 5.1352 1.5891e+05 2024-05-09 05:26:54,812 INFO [main.py:798]
{rank 0/64} MD step = 263500 step time: 00:00:00.398491 Performance: 35.947 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:27:00,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263500 52700 120.98 1128.6 13260 -12132 -12132 10.967 10.945 5.1384 1.59e+05 2024-05-09 05:27:38,796 INFO [main.py:798]
{rank 0/64} MD step = 263600 step time: 00:00:00.386241 Performance: 35.949 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:27:43,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263600 52720 122.15 1313.5 13387 -12074 -12074 10.97 10.951 5.1408 1.5902e+05 2024-05-09 05:28:23,302 INFO [main.py:798]
{rank 0/64} MD step = 263700 step time: 00:00:00.456693 Performance: 35.950 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:28:29,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263700 52740 122.03 1245.7 13375 -12129 -12129 10.973 10.956 5.1419 1.5909e+05 2024-05-09 05:29:09,187 INFO [main.py:798]
{rank 0/64} MD step = 263800 step time: 00:00:00.400706 Performance: 35.950 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-09 05:29:15,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263800 52760 121.84 1142.9 13354 -12211 -12211 10.979 10.96 5.1452 1.5911e+05 2024-05-09 05:29:51,657 INFO [main.py:798]
{rank 0/64} MD step = 263900 step time: 00:00:00.373112 Performance: 35.952 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-09 05:29:57,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263900 52780 119.96 1115.2 13148 -12033 -12033 10.981 10.963 5.1465 1.5918e+05 2024-05-09 05:30:34,877 INFO [main.py:798]
{rank 0/64} MD step = 264000 step time: 00:00:00.405634 Performance: 35.953 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-09 05:30:41,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264000 52800 119.65 1201.8 13113 -11912 -11912 10.987 10.968 5.1499 1.5924e+05 2024-05-09 05:31:18,530 INFO [main.py:798]
{rank 0/64} MD step = 264100 step time: 00:00:00.392673 Performance: 35.954 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-09 05:31:24,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264100 52820 119.07 978.74 13050 -12072 -12072 10.992 10.974 5.1516 1.593e+05 2024-05-09 05:32:03,169 INFO [main.py:798]
{rank 0/64} MD step = 264200 step time: 00:00:00.402588 Performance: 35.955 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:32:08,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264200 52840 119.8 1077.3 13130 -12053 -12053 10.998 10.979 5.1538 1.5934e+05 2024-05-09 05:32:49,827 INFO [main.py:798]
{rank 0/64} MD step = 264300 step time: 00:00:00.401339 Performance: 35.956 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:32:55,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264300 52860 118.99 791.13 13041 -12250 -12250 11.003 10.983 5.1553 1.594e+05 2024-05-09 05:33:35,782 INFO [main.py:798]
{rank 0/64} MD step = 264400 step time: 00:00:00.400902 Performance: 35.956 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:33:41,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264400 52880 117.78 690.43 12909 -12218 -12218 11.008 10.989 5.1562 1.5945e+05 2024-05-09 05:34:19,219 INFO [main.py:798]
{rank 0/64} MD step = 264500 step time: 00:00:00.379083 Performance: 35.958 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:34:24,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264500 52900 117.9 649.41 12922 -12273 -12273 11.011 10.993 5.159 1.5948e+05 2024-05-09 05:35:02,338 INFO [main.py:798]
{rank 0/64} MD step = 264600 step time: 00:00:00.398252 Performance: 35.959 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:35:08,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264600 52920 119.08 663.71 13051 -12388 -12388 11.016 10.999 5.1596 1.5954e+05 2024-05-09 05:35:46,311 INFO [main.py:798]
{rank 0/64} MD step = 264700 step time: 00:00:00.418978 Performance: 35.960 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:35:54,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264700 52940 121.46 943.79 13312 -12368 -12368 11.018 11.003 5.164 1.596e+05 2024-05-09 05:36:32,078 INFO [main.py:798]
{rank 0/64} MD step = 264800 step time: 00:00:00.403520 Performance: 35.961 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:36:36,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264800 52960 119.24 768.98 13069 -12300 -12300 11.02 11.006 5.1665 1.5965e+05 2024-05-09 05:37:17,940 INFO [main.py:798]
{rank 0/64} MD step = 264900 step time: 00:00:00.378700 Performance: 35.962 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:37:24,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264900 52980 118.74 643.61 13014 -12370 -12370 11.024 11.009 5.17 1.5967e+05 2024-05-09 05:38:01,926 INFO [main.py:798]
{rank 0/64} MD step = 265000 step time: 00:00:00.431296 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:38:05,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265000 53000 120.38 992.74 13194 -12201 -12201 11.027 11.013 5.1726 1.5972e+05 2024-05-09 05:38:44,260 INFO [main.py:798]
{rank 0/64} MD step = 265100 step time: 00:00:00.388035 Performance: 35.964 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:38:51,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265100 53020 120.07 1104.7 13159 -12055 -12055 11.03 11.019 5.1746 1.5977e+05 2024-05-09 05:39:28,383 INFO [main.py:798]
{rank 0/64} MD step = 265200 step time: 00:00:00.398436 Performance: 35.965 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:39:32,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265200 53040 119.96 1099.1 13148 -12049 -12049 11.033 11.022 5.1771 1.5986e+05 2024-05-09 05:40:12,161 INFO [main.py:798]
{rank 0/64} MD step = 265300 step time: 00:00:00.376311 Performance: 35.967 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:40:18,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265300 53060 120.1 889.16 13163 -12274 -12274 11.035 11.025 5.1795 1.5989e+05 2024-05-09 05:40:56,431 INFO [main.py:798]
{rank 0/64} MD step = 265400 step time: 00:00:00.399201 Performance: 35.968 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-09 05:41:02,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265400 53080 119.98 825.11 13150 -12325 -12325 11.039 11.029 5.1809 1.5991e+05 2024-05-09 05:41:40,539 INFO [main.py:798]
{rank 0/64} MD step = 265500 step time: 00:00:00.397298 Performance: 35.969 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:41:46,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265500 53100 120.48 1120.9 13204 -12083 -12083 11.044 11.031 5.1831 1.6002e+05 2024-05-09 05:42:24,090 INFO [main.py:798]
{rank 0/64} MD step = 265600 step time: 00:00:00.404883 Performance: 35.970 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:42:30,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265600 53120 120.6 1077.2 13217 -12140 -12140 11.047 11.036 5.1851 1.6005e+05 2024-05-09 05:43:06,837 INFO [main.py:798]
{rank 0/64} MD step = 265700 step time: 00:00:00.382571 Performance: 35.972 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:43:13,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265700 53140 120.68 945.85 13227 -12281 -12281 11.051 11.041 5.1862 1.601e+05 2024-05-09 05:43:51,511 INFO [main.py:798]
{rank 0/64} MD step = 265800 step time: 00:00:00.386497 Performance: 35.972 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:43:56,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265800 53160 119.78 812.44 13128 -12316 -12316 11.054 11.046 5.1886 1.6016e+05 2024-05-09 05:44:36,509 INFO [main.py:798]
{rank 0/64} MD step = 265900 step time: 00:00:00.378807 Performance: 35.973 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:44:42,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265900 53180 119.87 1046.4 13138 -12092 -12092 11.059 11.048 5.1897 1.6024e+05 2024-05-09 05:45:20,403 INFO [main.py:798]
{rank 0/64} MD step = 266000 step time: 00:00:00.377516 Performance: 35.974 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:45:26,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266000 53200 118.27 648.66 12963 -12314 -12314 11.063 11.052 5.1926 1.6025e+05 2024-05-09 05:46:03,787 INFO [main.py:798]
{rank 0/64} MD step = 266100 step time: 00:00:00.357162 Performance: 35.976 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:46:10,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266100 53220 119.98 918.67 13150 -12231 -12231 11.067 11.055 5.1919 1.603e+05 2024-05-09 05:46:48,998 INFO [main.py:798]
{rank 0/64} MD step = 266200 step time: 00:00:00.374687 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:46:55,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266200 53240 119.12 994.64 13055 -12061 -12061 11.074 11.059 5.1942 1.6038e+05 2024-05-09 05:47:34,464 INFO [main.py:798]
{rank 0/64} MD step = 266300 step time: 00:00:00.365943 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:47:40,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266300 53260 121.31 1103.7 13295 -12192 -12192 11.075 11.061 5.1954 1.6042e+05 2024-05-09 05:48:17,451 INFO [main.py:798]
{rank 0/64} MD step = 266400 step time: 00:00:00.348281 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:48:24,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266400 53280 120.24 1011.4 13178 -12167 -12167 11.08 11.065 5.1964 1.6049e+05 2024-05-09 05:49:02,789 INFO [main.py:798]
{rank 0/64} MD step = 266500 step time: 00:00:00.374130 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:49:10,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266500 53300 121.4 1066.3 13305 -12239 -12239 11.085 11.069 5.1965 1.6054e+05 2024-05-09 05:49:47,708 INFO [main.py:798]
{rank 0/64} MD step = 266600 step time: 00:00:00.377798 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:49:53,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266600 53320 118.75 698.6 13015 -12316 -12316 11.091 11.073 5.1996 1.6061e+05 2024-05-09 05:50:31,715 INFO [main.py:798]
{rank 0/64} MD step = 266700 step time: 00:00:00.364983 Performance: 35.981 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:50:38,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266700 53340 119.96 915.26 13148 -12232 -12232 11.096 11.077 5.2016 1.6068e+05 2024-05-09 05:51:18,296 INFO [main.py:798]
{rank 0/64} MD step = 266800 step time: 00:00:00.403634 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:51:25,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266800 53360 119.86 949.96 13137 -12187 -12187 11.1 11.082 5.2024 1.6074e+05 2024-05-09 05:52:02,284 INFO [main.py:798]
{rank 0/64} MD step = 266900 step time: 00:00:00.358109 Performance: 35.983 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:52:09,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266900 53380 119.51 712.25 13098 -12386 -12386 11.105 11.086 5.2041 1.6077e+05 2024-05-09 05:52:50,052 INFO [main.py:798]
{rank 0/64} MD step = 267000 step time: 00:00:00.409497 Performance: 35.983 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:52:56,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267000 53400 120.85 949.7 13246 -12296 -12296 11.111 11.091 5.2076 1.6081e+05 2024-05-09 05:53:34,863 INFO [main.py:798]
{rank 0/64} MD step = 267100 step time: 00:00:00.411589 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:53:41,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267100 53420 120.22 977.73 13176 -12199 -12199 11.116 11.093 5.2096 1.6088e+05 2024-05-09 05:54:21,360 INFO [main.py:798]
{rank 0/64} MD step = 267200 step time: 00:00:00.389650 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:54:28,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267200 53440 121.02 1073.5 13263 -12190 -12190 11.12 11.098 5.2101 1.6095e+05 2024-05-09 05:55:06,124 INFO [main.py:798]
{rank 0/64} MD step = 267300 step time: 00:00:00.368589 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:55:16,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267300 53460 119.77 922.56 13127 -12205 -12205 11.123 11.101 5.2122 1.6101e+05 2024-05-09 05:55:56,097 INFO [main.py:798]
{rank 0/64} MD step = 267400 step time: 00:00:00.411206 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:56:02,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267400 53480 119.42 764.94 13089 -12324 -12324 11.128 11.106 5.2154 1.6104e+05 2024-05-09 05:56:41,538 INFO [main.py:798]
{rank 0/64} MD step = 267500 step time: 00:00:00.364475 Performance: 35.986 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-09 05:56:47,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267500 53500 119.11 597.66 13054 -12457 -12457 11.13 11.112 5.2185 1.6106e+05 2024-05-09 05:57:26,420 INFO [main.py:798]
{rank 0/64} MD step = 267600 step time: 00:00:00.416567 Performance: 35.986 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 05:57:31,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267600 53520 120.51 822.85 13208 -12385 -12385 11.135 11.114 5.2204 1.6115e+05 2024-05-09 05:58:11,577 INFO [main.py:798]
{rank 0/64} MD step = 267700 step time: 00:00:00.419216 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 05:58:23,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267700 53540 119.61 917.27 13110 -12192 -12192 11.138 11.116 5.2216 1.612e+05 2024-05-09 05:59:03,180 INFO [main.py:798]
{rank 0/64} MD step = 267800 step time: 00:00:00.362934 Performance: 35.986 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 05:59:10,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267800 53560 121.36 1096.6 13301 -12204 -12204 11.144 11.122 5.2242 1.6123e+05 2024-05-09 05:59:50,373 INFO [main.py:798]
{rank 0/64} MD step = 267900 step time: 00:00:00.384592 Performance: 35.986 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 05:59:56,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267900 53580 119.62 666.59 13110 -12444 -12444 11.149 11.126 5.2262 1.6129e+05 2024-05-09 06:00:35,411 INFO [main.py:798]
{rank 0/64} MD step = 268000 step time: 00:00:00.367553 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:00:41,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268000 53600 120.47 717.72 13204 -12486 -12486 11.153 11.129 5.2282 1.6133e+05 2024-05-09 06:01:17,650 INFO [main.py:798]
{rank 0/64} MD step = 268100 step time: 00:00:00.346661 Performance: 35.989 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:01:24,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268100 53620 121.12 783.02 13275 -12492 -12492 11.156 11.132 5.2316 1.6139e+05 2024-05-09 06:02:03,387 INFO [main.py:798]
{rank 0/64} MD step = 268200 step time: 00:00:00.381486 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:02:10,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268200 53640 118.98 395.1 13040 -12645 -12645 11.162 11.137 5.2347 1.6145e+05 2024-05-09 06:02:48,282 INFO [main.py:798]
{rank 0/64} MD step = 268300 step time: 00:00:00.382880 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:02:53,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268300 53660 120.62 751.03 13220 -12469 -12469 11.165 11.141 5.2377 1.6153e+05 2024-05-09 06:03:33,131 INFO [main.py:798]
{rank 0/64} MD step = 268400 step time: 00:00:00.358196 Performance: 35.991 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:03:39,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268400 53680 120.86 981.61 13247 -12265 -12265 11.17 11.145 5.24 1.6159e+05 2024-05-09 06:04:20,006 INFO [main.py:798]
{rank 0/64} MD step = 268500 step time: 00:00:00.420022 Performance: 35.992 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:04:24,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268500 53700 119.8 758.85 13130 -12371 -12371 11.174 11.151 5.2436 1.6165e+05 2024-05-09 06:05:03,620 INFO [main.py:798]
{rank 0/64} MD step = 268600 step time: 00:00:00.350992 Performance: 35.993 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:05:10,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268600 53720 121.2 821.15 13283 -12462 -12462 11.177 11.154 5.2444 1.6169e+05 2024-05-09 06:05:48,663 INFO [main.py:798]
{rank 0/64} MD step = 268700 step time: 00:00:00.368339 Performance: 35.994 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:05:54,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268700 53740 120.08 651.16 13160 -12509 -12509 11.181 11.158 5.2458 1.6178e+05 2024-05-09 06:06:33,116 INFO [main.py:798]
{rank 0/64} MD step = 268800 step time: 00:00:00.357480 Performance: 35.995 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:06:38,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268800 53760 120.98 684.83 13260 -12575 -12575 11.187 11.161 5.2474 1.6182e+05 2024-05-09 06:07:16,187 INFO [main.py:798]
{rank 0/64} MD step = 268900 step time: 00:00:00.353193 Performance: 35.996 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:07:22,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268900 53780 118.92 666 13033 -12367 -12367 11.192 11.165 5.2486 1.619e+05 2024-05-09 06:08:00,586 INFO [main.py:798]
{rank 0/64} MD step = 269000 step time: 00:00:00.366913 Performance: 35.997 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:08:06,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269000 53800 121.26 909.45 13290 -12381 -12381 11.194 11.172 5.2498 1.6196e+05 2024-05-09 06:08:44,745 INFO [main.py:798]
{rank 0/64} MD step = 269100 step time: 00:00:00.356780 Performance: 35.998 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:08:50,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269100 53820 120.79 731.25 13239 -12508 -12508 11.199 11.176 5.2498 1.6198e+05 2024-05-09 06:09:29,602 INFO [main.py:798]
{rank 0/64} MD step = 269200 step time: 00:00:00.385195 Performance: 35.999 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:09:33,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269200 53840 118.54 589.62 12992 -12402 -12402 11.202 11.181 5.2529 1.6204e+05 2024-05-09 06:10:13,811 INFO [main.py:798]
{rank 0/64} MD step = 269300 step time: 00:00:00.370214 Performance: 36.000 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:10:18,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269300 53860 119.37 549.99 13083 -12533 -12533 11.206 11.187 5.2558 1.621e+05 2024-05-09 06:10:57,825 INFO [main.py:798]
{rank 0/64} MD step = 269400 step time: 00:00:00.358198 Performance: 36.001 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:11:02,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269400 53880 120.55 661.76 13212 -12550 -12550 11.21 11.193 5.2567 1.6217e+05 2024-05-09 06:11:42,303 INFO [main.py:798]
{rank 0/64} MD step = 269500 step time: 00:00:00.404981 Performance: 36.002 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-09 06:11:48,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269500 53900 120.18 702.66 13172 -12470 -12470 11.214 11.198 5.2596 1.6222e+05 2024-05-09 06:12:27,322 INFO [main.py:798]
{rank 0/64} MD step = 269600 step time: 00:00:00.442390 Performance: 36.003 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-09 06:12:34,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269600 53920 119.13 481.11 13057 -12576 -12576 11.217 11.202 5.2609 1.6229e+05 2024-05-09 06:13:14,662 INFO [main.py:798]
{rank 0/64} MD step = 269700 step time: 00:00:00.385188 Performance: 36.003 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-09 06:13:19,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269700 53940 122.17 939.34 13390 -12451 -12451 11.22 11.209 5.2641 1.6237e+05 2024-05-09 06:13:58,692 INFO [main.py:798]
{rank 0/64} MD step = 269800 step time: 00:00:00.364485 Performance: 36.004 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-09 06:14:05,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269800 53960 118.34 525.17 12971 -12446 -12446 11.224 11.215 5.2672 1.6243e+05 2024-05-09 06:14:43,628 INFO [main.py:798]
{rank 0/64} MD step = 269900 step time: 00:00:00.373640 Performance: 36.005 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-09 06:14:49,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269900 53980 119.4 761.48 13086 -12325 -12325 11.228 11.221 5.2699 1.6248e+05 2024-05-09 06:15:27,954 INFO [main.py:798]
{rank 0/64} MD step = 270000 step time: 00:00:00.381793 Performance: 36.006 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-09 06:15:35,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270000 54000 119.58 734.71 13106 -12372 -12372 11.235 11.225 5.2735 1.6251e+05 2024-05-09 06:16:13,447 INFO [main.py:798]
{rank 0/64} MD step = 270100 step time: 00:00:00.392049 Performance: 36.007 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-09 06:16:19,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270100 54020 120.06 762.85 13159 -12396 -12396 11.241 11.232 5.2774 1.6259e+05 2024-05-09 06:16:57,678 INFO [main.py:798]
{rank 0/64} MD step = 270200 step time: 00:00:00.399708 Performance: 36.008 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-09 06:17:03,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270200 54040 118.42 687.87 12979 -12292 -12292 11.245 11.238 5.2807 1.6267e+05 2024-05-09 06:17:43,469 INFO [main.py:798]
{rank 0/64} MD step = 270300 step time: 00:00:00.341661 Performance: 36.008 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-09 06:17:49,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270300 54060 120.59 805.98 13217 -12411 -12411 11.248 11.242 5.2827 1.6272e+05 2024-05-09 06:18:26,073 INFO [main.py:798]
{rank 0/64} MD step = 270400 step time: 00:00:00.361626 Performance: 36.010 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:18:32,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270400 54080 121.22 997.36 13285 -12288 -12288 11.252 11.248 5.2854 1.6277e+05 2024-05-09 06:19:10,022 INFO [main.py:798]
{rank 0/64} MD step = 270500 step time: 00:00:00.366721 Performance: 36.011 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:19:15,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270500 54100 118.47 870.73 12985 -12114 -12114 11.259 11.253 5.2889 1.6286e+05 2024-05-09 06:19:54,828 INFO [main.py:798]
{rank 0/64} MD step = 270600 step time: 00:00:00.386269 Performance: 36.012 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:20:04,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270600 54120 120.07 935.75 13160 -12224 -12224 11.261 11.258 5.2891 1.6292e+05 2024-05-09 06:20:42,564 INFO [main.py:798]
{rank 0/64} MD step = 270700 step time: 00:00:00.390985 Performance: 36.012 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:20:49,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270700 54140 121.07 1062.9 13270 -12207 -12207 11.266 11.264 5.2908 1.6298e+05 2024-05-09 06:21:27,706 INFO [main.py:798]
{rank 0/64} MD step = 270800 step time: 00:00:00.381394 Performance: 36.013 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:21:34,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270800 54160 120.18 1048.2 13171 -12123 -12123 11.271 11.269 5.2938 1.6301e+05 2024-05-09 06:22:15,618 INFO [main.py:798]
{rank 0/64} MD step = 270900 step time: 00:00:00.398779 Performance: 36.013 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:22:31,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270900 54180 120.22 905.09 13177 -12272 -12272 11.277 11.272 5.2969 1.6304e+05 2024-05-09 06:23:08,828 INFO [main.py:798]
{rank 0/64} MD step = 271000 step time: 00:00:00.391927 Performance: 36.011 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:23:15,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271000 54200 119.4 854.4 13086 -12232 -12232 11.282 11.277 5.2978 1.6309e+05 2024-05-09 06:23:54,113 INFO [main.py:798]
{rank 0/64} MD step = 271100 step time: 00:00:00.385664 Performance: 36.012 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:24:04,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271100 54220 121.82 1129.3 13352 -12222 -12222 11.286 11.283 5.3002 1.6317e+05 2024-05-09 06:24:42,463 INFO [main.py:798]
{rank 0/64} MD step = 271200 step time: 00:00:00.394370 Performance: 36.012 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:24:50,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271200 54240 118.99 952.65 13041 -12088 -12088 11.289 11.289 5.3021 1.6321e+05 2024-05-09 06:25:28,457 INFO [main.py:798]
{rank 0/64} MD step = 271300 step time: 00:00:00.391493 Performance: 36.013 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:25:34,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271300 54260 120.52 1057.2 13210 -12152 -12152 11.293 11.294 5.3032 1.633e+05 2024-05-09 06:26:11,336 INFO [main.py:798]
{rank 0/64} MD step = 271400 step time: 00:00:00.364364 Performance: 36.014 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:26:17,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271400 54280 119.36 1017 13082 -12066 -12066 11.297 11.298 5.3049 1.6336e+05 2024-05-09 06:26:57,149 INFO [main.py:798]
{rank 0/64} MD step = 271500 step time: 00:00:00.416652 Performance: 36.015 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:27:03,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271500 54300 119.21 907.45 13065 -12158 -12158 11.3 11.305 5.3081 1.6338e+05 2024-05-09 06:27:41,720 INFO [main.py:798]
{rank 0/64} MD step = 271600 step time: 00:00:00.376812 Performance: 36.016 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:27:48,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271600 54320 121.07 926.42 13270 -12343 -12343 11.302 11.308 5.3081 1.6343e+05 2024-05-09 06:28:27,492 INFO [main.py:798]
{rank 0/64} MD step = 271700 step time: 00:00:00.373773 Performance: 36.016 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:28:35,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271700 54340 118.84 963.98 13024 -12061 -12061 11.304 11.311 5.3123 1.6352e+05 2024-05-09 06:29:14,021 INFO [main.py:798]
{rank 0/64} MD step = 271800 step time: 00:00:00.397395 Performance: 36.017 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:29:20,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271800 54360 119.75 889.8 13125 -12235 -12235 11.308 11.315 5.3139 1.6355e+05 2024-05-09 06:29:58,164 INFO [main.py:798]
{rank 0/64} MD step = 271900 step time: 00:00:00.394871 Performance: 36.018 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:30:05,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271900 54380 120.5 1137.1 13207 -12069 -12069 11.312 11.32 5.3141 1.6361e+05 2024-05-09 06:30:42,949 INFO [main.py:798]
{rank 0/64} MD step = 272000 step time: 00:00:00.377104 Performance: 36.018 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:30:51,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272000 54400 120.52 1172.2 13209 -12037 -12037 11.317 11.324 5.3172 1.6367e+05 2024-05-09 06:31:29,675 INFO [main.py:798]
{rank 0/64} MD step = 272100 step time: 00:00:00.440697 Performance: 36.019 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:31:36,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272100 54420 119.21 943.54 13066 -12122 -12122 11.322 11.329 5.3191 1.6372e+05 2024-05-09 06:32:16,283 INFO [main.py:798]
{rank 0/64} MD step = 272200 step time: 00:00:00.402301 Performance: 36.019 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-09 06:32:22,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272200 54440 121.48 1216.2 13315 -12098 -12098 11.328 11.333 5.3233 1.6377e+05 2024-05-09 06:32:59,192 INFO [main.py:798]
{rank 0/64} MD step = 272300 step time: 00:00:00.377049 Performance: 36.021 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:33:05,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272300 54460 120.23 986.29 13178 -12191 -12191 11.333 11.338 5.3254 1.6382e+05 2024-05-09 06:33:42,774 INFO [main.py:798]
{rank 0/64} MD step = 272400 step time: 00:00:00.405596 Performance: 36.022 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:33:48,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272400 54480 118.55 989.86 12993 -12003 -12003 11.339 11.343 5.3259 1.6388e+05 2024-05-09 06:34:26,509 INFO [main.py:798]
{rank 0/64} MD step = 272500 step time: 00:00:00.399419 Performance: 36.023 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:34:33,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272500 54500 118.95 1141 13037 -11896 -11896 11.343 11.345 5.3286 1.6394e+05 2024-05-09 06:35:11,066 INFO [main.py:798]
{rank 0/64} MD step = 272600 step time: 00:00:00.398438 Performance: 36.024 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:35:21,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272600 54520 119.71 995.93 13121 -12125 -12125 11.348 11.35 5.3301 1.6398e+05 2024-05-09 06:36:00,862 INFO [main.py:798]
{rank 0/64} MD step = 272700 step time: 00:00:00.366273 Performance: 36.023 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:36:06,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272700 54540 121.1 1225.8 13273 -12047 -12047 11.353 11.357 5.3317 1.6402e+05 2024-05-09 06:36:46,966 INFO [main.py:798]
{rank 0/64} MD step = 272800 step time: 00:00:00.374898 Performance: 36.024 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:36:53,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272800 54560 118.48 859.03 12986 -12127 -12127 11.357 11.363 5.3335 1.6409e+05 2024-05-09 06:37:32,448 INFO [main.py:798]
{rank 0/64} MD step = 272900 step time: 00:00:00.333280 Performance: 36.025 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:37:39,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272900 54580 120.83 1202 13243 -12041 -12041 11.361 11.368 5.3361 1.6418e+05 2024-05-09 06:38:24,078 INFO [main.py:798]
{rank 0/64} MD step = 273000 step time: 00:00:00.336910 Performance: 36.024 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:38:29,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273000 54600 121.45 1418.9 13311 -11892 -11892 11.366 11.374 5.3379 1.6424e+05 2024-05-09 06:39:07,299 INFO [main.py:798]
{rank 0/64} MD step = 273100 step time: 00:00:00.356456 Performance: 36.025 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:39:13,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273100 54620 119.79 1155 13129 -11974 -11974 11.371 11.378 5.34 1.6428e+05 2024-05-09 06:39:52,103 INFO [main.py:798]
{rank 0/64} MD step = 273200 step time: 00:00:00.347096 Performance: 36.026 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:39:58,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273200 54640 119.53 893.83 13101 -12207 -12207 11.375 11.385 5.3424 1.6432e+05 2024-05-09 06:40:35,802 INFO [main.py:798]
{rank 0/64} MD step = 273300 step time: 00:00:00.406382 Performance: 36.027 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:40:42,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273300 54660 119.64 1040.9 13113 -12072 -12072 11.379 11.391 5.3476 1.6441e+05 2024-05-09 06:41:20,925 INFO [main.py:798]
{rank 0/64} MD step = 273400 step time: 00:00:00.359027 Performance: 36.028 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:41:29,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273400 54680 119.39 1128.7 13086 -11957 -11957 11.386 11.395 5.3492 1.6447e+05 2024-05-09 06:42:09,275 INFO [main.py:798]
{rank 0/64} MD step = 273500 step time: 00:00:00.378638 Performance: 36.028 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:42:16,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273500 54700 119.69 1015 13118 -12103 -12103 11.39 11.399 5.3518 1.6451e+05 2024-05-09 06:42:55,196 INFO [main.py:798]
{rank 0/64} MD step = 273600 step time: 00:00:00.402173 Performance: 36.028 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:43:01,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273600 54720 118.83 1214.1 13024 -11810 -11810 11.393 11.404 5.3552 1.6459e+05 2024-05-09 06:43:39,563 INFO [main.py:798]
{rank 0/64} MD step = 273700 step time: 00:00:00.409438 Performance: 36.029 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:43:46,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273700 54740 122.02 1345.2 13374 -12029 -12029 11.397 11.41 5.3552 1.6462e+05 2024-05-09 06:44:22,859 INFO [main.py:798]
{rank 0/64} MD step = 273800 step time: 00:00:00.398154 Performance: 36.030 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:44:27,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273800 54760 118.8 974.5 13021 -12046 -12046 11.4 11.416 5.3575 1.6471e+05 2024-05-09 06:45:06,486 INFO [main.py:798]
{rank 0/64} MD step = 273900 step time: 00:00:00.426992 Performance: 36.032 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:45:13,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273900 54780 121.55 1329.6 13322 -11992 -11992 11.406 11.42 5.361 1.6477e+05 2024-05-09 06:45:52,286 INFO [main.py:798]
{rank 0/64} MD step = 274000 step time: 00:00:00.407305 Performance: 36.032 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:45:58,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274000 54800 119.79 1123.9 13129 -12005 -12005 11.411 11.425 5.3651 1.648e+05 2024-05-09 06:46:36,326 INFO [main.py:798]
{rank 0/64} MD step = 274100 step time: 00:00:00.386307 Performance: 36.033 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:46:43,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274100 54820 118.45 893.06 12982 -12089 -12089 11.417 11.429 5.3676 1.6487e+05 2024-05-09 06:47:22,069 INFO [main.py:798]
{rank 0/64} MD step = 274200 step time: 00:00:00.432866 Performance: 36.034 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:47:27,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274200 54840 119.15 907.54 13059 -12151 -12151 11.421 11.436 5.3701 1.6492e+05 2024-05-09 06:48:06,065 INFO [main.py:798]
{rank 0/64} MD step = 274300 step time: 00:00:00.390973 Performance: 36.035 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:48:11,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274300 54860 119.29 963.53 13074 -12111 -12111 11.426 11.44 5.3726 1.6502e+05 2024-05-09 06:48:50,200 INFO [main.py:798]
{rank 0/64} MD step = 274400 step time: 00:00:00.366312 Performance: 36.036 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:48:56,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274400 54880 120.71 1151.9 13230 -12078 -12078 11.431 11.445 5.3761 1.6509e+05 2024-05-09 06:49:34,344 INFO [main.py:798]
{rank 0/64} MD step = 274500 step time: 00:00:00.371694 Performance: 36.037 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:49:39,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274500 54900 119.42 985.5 13089 -12103 -12103 11.435 11.45 5.3765 1.6513e+05 2024-05-09 06:50:21,313 INFO [main.py:798]
{rank 0/64} MD step = 274600 step time: 00:00:00.441004 Performance: 36.037 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-09 06:50:27,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274600 54920 120.37 1087.5 13193 -12105 -12105 11.44 11.455 5.3763 1.6521e+05 2024-05-09 06:51:05,744 INFO [main.py:798]
{rank 0/64} MD step = 274700 step time: 00:00:00.396604 Performance: 36.038 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 06:51:12,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274700 54940 119 799.35 13043 -12244 -12244 11.445 11.461 5.3791 1.6523e+05 2024-05-09 06:51:50,720 INFO [main.py:798]
{rank 0/64} MD step = 274800 step time: 00:00:00.373495 Performance: 36.039 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 06:51:55,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274800 54960 118.75 876.13 13015 -12139 -12139 11.451 11.466 5.3816 1.6531e+05 2024-05-09 06:52:35,179 INFO [main.py:798]
{rank 0/64} MD step = 274900 step time: 00:00:00.364728 Performance: 36.040 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 06:52:42,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274900 54980 121.36 1195.6 13302 -12106 -12106 11.455 11.472 5.3834 1.6537e+05 2024-05-09 06:53:20,846 INFO [main.py:798]
{rank 0/64} MD step = 275000 step time: 00:00:00.389963 Performance: 36.041 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 06:53:27,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275000 55000 119.83 945.92 13134 -12188 -12188 11.458 11.476 5.3865 1.6541e+05 2024-05-09 06:54:05,637 INFO [main.py:798]
{rank 0/64} MD step = 275100 step time: 00:00:00.410937 Performance: 36.042 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 06:54:12,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275100 55020 118.99 1022.4 13042 -12020 -12020 11.464 11.48 5.3891 1.6548e+05 2024-05-09 06:54:49,828 INFO [main.py:798]
{rank 0/64} MD step = 275200 step time: 00:00:00.366708 Performance: 36.043 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 06:54:55,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275200 55040 117.87 875.02 12919 -12044 -12044 11.47 11.486 5.3894 1.6553e+05 2024-05-09 06:55:36,579 INFO [main.py:798]
{rank 0/64} MD step = 275300 step time: 00:00:00.367811 Performance: 36.043 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 06:55:42,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275300 55060 118.31 927.03 12967 -12040 -12040 11.475 11.49 5.3893 1.6557e+05 2024-05-09 06:56:21,561 INFO [main.py:798]
{rank 0/64} MD step = 275400 step time: 00:00:00.405028 Performance: 36.044 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 06:56:28,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275400 55080 121.26 1161.3 13290 -12129 -12129 11.479 11.496 5.3913 1.6564e+05 2024-05-09 06:57:07,032 INFO [main.py:798]
{rank 0/64} MD step = 275500 step time: 00:00:00.382912 Performance: 36.044 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 06:57:13,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275500 55100 120.44 955.43 13201 -12245 -12245 11.484 11.501 5.3947 1.6566e+05 2024-05-09 06:57:50,742 INFO [main.py:798]
{rank 0/64} MD step = 275600 step time: 00:00:00.381449 Performance: 36.046 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 06:57:57,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275600 55120 121.73 1316.7 13342 -12025 -12025 11.489 11.504 5.3962 1.6573e+05 2024-05-09 06:58:36,431 INFO [main.py:798]
{rank 0/64} MD step = 275700 step time: 00:00:00.442997 Performance: 36.046 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 06:58:42,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275700 55140 117.39 742.66 12866 -12123 -12123 11.494 11.508 5.3982 1.6578e+05 2024-05-09 06:59:21,878 INFO [main.py:798]
{rank 0/64} MD step = 275800 step time: 00:00:00.372657 Performance: 36.047 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 06:59:27,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275800 55160 120.43 943.23 13199 -12256 -12256 11.498 11.513 5.3982 1.6583e+05 2024-05-09 07:00:05,448 INFO [main.py:798]
{rank 0/64} MD step = 275900 step time: 00:00:00.380939 Performance: 36.048 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 07:00:12,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275900 55180 120.25 1051.5 13180 -12128 -12128 11.503 11.517 5.3984 1.6588e+05 2024-05-09 07:00:49,977 INFO [main.py:798]
{rank 0/64} MD step = 276000 step time: 00:00:00.358507 Performance: 36.049 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 07:00:55,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276000 55200 120.73 1092.2 13232 -12140 -12140 11.506 11.52 5.3985 1.6596e+05 2024-05-09 07:01:34,245 INFO [main.py:798]
{rank 0/64} MD step = 276100 step time: 00:00:00.381862 Performance: 36.050 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 07:01:40,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276100 55220 118.46 787.01 12984 -12197 -12197 11.511 11.526 5.3994 1.6599e+05 2024-05-09 07:02:18,658 INFO [main.py:798]
{rank 0/64} MD step = 276200 step time: 00:00:00.391261 Performance: 36.051 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 07:02:25,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276200 55240 121.3 1209.5 13295 -12085 -12085 11.516 11.53 5.4011 1.6607e+05 2024-05-09 07:03:02,668 INFO [main.py:798]
{rank 0/64} MD step = 276300 step time: 00:00:00.389157 Performance: 36.052 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 07:03:10,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276300 55260 120.58 1332.5 13216 -11884 -11884 11.521 11.534 5.4021 1.6616e+05 2024-05-09 07:03:50,114 INFO [main.py:798]
{rank 0/64} MD step = 276400 step time: 00:00:00.391351 Performance: 36.052 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 07:03:54,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276400 55280 118.88 1037.2 13030 -11993 -11993 11.524 11.539 5.4036 1.6617e+05 2024-05-09 07:04:34,185 INFO [main.py:798]
{rank 0/64} MD step = 276500 step time: 00:00:00.353461 Performance: 36.053 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 07:04:41,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276500 55300 119.68 1159.8 13117 -11957 -11957 11.529 11.542 5.4069 1.6624e+05 2024-05-09 07:05:18,444 INFO [main.py:798]
{rank 0/64} MD step = 276600 step time: 00:00:00.343250 Performance: 36.054 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-09 07:05:24,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276600 55320 121.58 1341.8 13325 -11983 -11983 11.533 11.547 5.4093 1.6632e+05 2024-05-09 07:06:03,407 INFO [main.py:798]
{rank 0/64} MD step = 276700 step time: 00:00:00.354234 Performance: 36.055 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 07:06:10,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276700 55340 118.72 936.93 13012 -12075 -12075 11.537 11.55 5.4119 1.6635e+05 2024-05-09 07:06:48,705 INFO [main.py:798]
{rank 0/64} MD step = 276800 step time: 00:00:00.366327 Performance: 36.056 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 07:06:56,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276800 55360 122.73 1483.4 13452 -11968 -11968 11.541 11.553 5.4147 1.6642e+05 2024-05-09 07:07:35,531 INFO [main.py:798]
{rank 0/64} MD step = 276900 step time: 00:00:00.384655 Performance: 36.056 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 07:07:41,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276900 55380 120.28 1168 13183 -12015 -12015 11.544 11.556 5.4162 1.6647e+05 2024-05-09 07:08:19,848 INFO [main.py:798]
{rank 0/64} MD step = 277000 step time: 00:00:00.389879 Performance: 36.057 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 07:08:27,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277000 55400 119.62 1091.2 13111 -12020 -12020 11.549 11.561 5.4181 1.6647e+05 2024-05-09 07:09:05,362 INFO [main.py:798]
{rank 0/64} MD step = 277100 step time: 00:00:00.354771 Performance: 36.058 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 07:09:11,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277100 55420 120.94 1223.1 13256 -12033 -12033 11.552 11.565 5.4213 1.6657e+05 2024-05-09 07:09:49,349 INFO [main.py:798]
{rank 0/64} MD step = 277200 step time: 00:00:00.386383 Performance: 36.059 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 07:09:55,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277200 55440 119.9 1028.9 13141 -12112 -12112 11.557 11.572 5.4218 1.6661e+05 2024-05-09 07:10:33,540 INFO [main.py:798]
{rank 0/64} MD step = 277300 step time: 00:00:00.393034 Performance: 36.060 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 07:10:38,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277300 55460 118.68 1005.1 13008 -12003 -12003 11.561 11.577 5.4237 1.6667e+05 2024-05-09 07:11:18,332 INFO [main.py:798]
{rank 0/64} MD step = 277400 step time: 00:00:00.417154 Performance: 36.061 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 07:11:24,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277400 55480 119.22 1000.9 13066 -12065 -12065 11.563 11.583 5.426 1.6671e+05 2024-05-09 07:12:02,341 INFO [main.py:798]
{rank 0/64} MD step = 277500 step time: 00:00:00.400489 Performance: 36.062 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 07:12:08,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277500 55500 120.02 1175.6 13155 -11979 -11979 11.566 11.588 5.4282 1.6679e+05 2024-05-09 07:12:45,797 INFO [main.py:798]
{rank 0/64} MD step = 277600 step time: 00:00:00.389829 Performance: 36.063 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-09 07:12:51,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277600 55520 120.19 1270.4 13173 -11902 -11902 11.57 11.595 5.4297 1.6686e+05 2024-05-09 07:13:28,623 INFO [main.py:798]
{rank 0/64} MD step = 277700 step time: 00:00:00.372140 Performance: 36.064 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 07:13:34,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277700 55540 122.19 1335.7 13392 -12056 -12056 11.573 11.601 5.4295 1.6689e+05 2024-05-09 07:14:13,732 INFO [main.py:798]
{rank 0/64} MD step = 277800 step time: 00:00:00.390237 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 07:14:20,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277800 55560 120.49 1383.2 13205 -11822 -11822 11.578 11.606 5.4343 1.6698e+05 2024-05-09 07:14:58,483 INFO [main.py:798]
{rank 0/64} MD step = 277900 step time: 00:00:00.391590 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 07:15:05,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277900 55580 120.86 1408.7 13246 -11838 -11838 11.583 11.611 5.4363 1.6704e+05 2024-05-09 07:15:42,073 INFO [main.py:798]
{rank 0/64} MD step = 278000 step time: 00:00:00.349165 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 07:15:48,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278000 55600 118.82 972.55 13023 -12050 -12050 11.588 11.613 5.4371 1.6708e+05 2024-05-09 07:16:28,003 INFO [main.py:798]
{rank 0/64} MD step = 278100 step time: 00:00:00.388200 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 07:16:37,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278100 55620 120.29 1143.1 13184 -12041 -12041 11.592 11.619 5.4388 1.6713e+05 2024-05-09 07:17:14,701 INFO [main.py:798]
{rank 0/64} MD step = 278200 step time: 00:00:00.382250 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 07:17:19,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278200 55640 121 1184.9 13262 -12077 -12077 11.597 11.623 5.4407 1.6718e+05 2024-05-09 07:17:58,338 INFO [main.py:798]
{rank 0/64} MD step = 278300 step time: 00:00:00.393558 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 07:18:03,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278300 55660 120.13 1220 13166 -11946 -11946 11.602 11.629 5.4435 1.6724e+05 2024-05-09 07:18:41,192 INFO [main.py:798]
{rank 0/64} MD step = 278400 step time: 00:00:00.380733 Performance: 36.070 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 07:18:48,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278400 55680 118.45 1024.5 12983 -11958 -11958 11.607 11.632 5.4466 1.6731e+05 2024-05-09 07:19:26,639 INFO [main.py:798]
{rank 0/64} MD step = 278500 step time: 00:00:00.387729 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 07:19:32,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278500 55700 119.01 1030.6 13043 -12013 -12013 11.611 11.638 5.4501 1.6735e+05 2024-05-09 07:20:10,962 INFO [main.py:798]
{rank 0/64} MD step = 278600 step time: 00:00:00.380304 Performance: 36.072 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-09 07:20:15,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278600 55720 119.63 1082.1 13112 -12030 -12030 11.615 11.645 5.4529 1.6737e+05 2024-05-09 07:20:57,136 INFO [main.py:798]
{rank 0/64} MD step = 278700 step time: 00:00:00.411171 Performance: 36.072 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:21:03,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278700 55740 118.91 886.85 13033 -12146 -12146 11.621 11.65 5.4562 1.6743e+05 2024-05-09 07:21:41,981 INFO [main.py:798]
{rank 0/64} MD step = 278800 step time: 00:00:00.404937 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:21:47,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278800 55760 120.09 1079.2 13163 -12083 -12083 11.625 11.655 5.4589 1.6752e+05 2024-05-09 07:22:24,697 INFO [main.py:798]
{rank 0/64} MD step = 278900 step time: 00:00:00.386872 Performance: 36.075 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:22:30,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278900 55780 120.47 1046.7 13204 -12157 -12157 11.63 11.66 5.4606 1.6758e+05 2024-05-09 07:23:08,336 INFO [main.py:798]
{rank 0/64} MD step = 279000 step time: 00:00:00.411288 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:23:14,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279000 55800 121.65 1303.2 13333 -12030 -12030 11.636 11.664 5.4631 1.6764e+05 2024-05-09 07:23:52,481 INFO [main.py:798]
{rank 0/64} MD step = 279100 step time: 00:00:00.380940 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:23:58,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279100 55820 119.18 1005.5 13062 -12056 -12056 11.639 11.669 5.468 1.6766e+05 2024-05-09 07:24:37,375 INFO [main.py:798]
{rank 0/64} MD step = 279200 step time: 00:00:00.404837 Performance: 36.078 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:24:43,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279200 55840 120.42 920.41 13198 -12278 -12278 11.644 11.673 5.4683 1.6773e+05 2024-05-09 07:25:21,365 INFO [main.py:798]
{rank 0/64} MD step = 279300 step time: 00:00:00.391288 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:25:27,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279300 55860 117.77 914.15 12908 -11994 -11994 11.647 11.678 5.4719 1.6776e+05 2024-05-09 07:26:07,282 INFO [main.py:798]
{rank 0/64} MD step = 279400 step time: 00:00:00.355938 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:26:14,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279400 55880 118.48 854.73 12986 -12131 -12131 11.65 11.681 5.4734 1.6781e+05 2024-05-09 07:26:50,901 INFO [main.py:798]
{rank 0/64} MD step = 279500 step time: 00:00:00.400920 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:26:57,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279500 55900 118.27 888.7 12962 -12073 -12073 11.655 11.686 5.4743 1.6787e+05 2024-05-09 07:27:35,241 INFO [main.py:798]
{rank 0/64} MD step = 279600 step time: 00:00:00.377286 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:27:41,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279600 55920 121.2 1251.7 13283 -12031 -12031 11.659 11.692 5.4753 1.6792e+05 2024-05-09 07:28:20,035 INFO [main.py:798]
{rank 0/64} MD step = 279700 step time: 00:00:00.353588 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:28:25,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279700 55940 119.07 967.42 13051 -12083 -12083 11.664 11.698 5.4773 1.6796e+05 2024-05-09 07:29:04,716 INFO [main.py:798]
{rank 0/64} MD step = 279800 step time: 00:00:00.343338 Performance: 36.083 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:29:11,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279800 55960 120.16 1191.1 13169 -11978 -11978 11.667 11.703 5.479 1.6803e+05 2024-05-09 07:29:50,488 INFO [main.py:798]
{rank 0/64} MD step = 279900 step time: 00:00:00.363407 Performance: 36.084 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:29:56,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279900 55980 120.92 1238.8 13253 -12015 -12015 11.671 11.708 5.48 1.6807e+05 2024-05-09 07:30:35,270 INFO [main.py:798]
{rank 0/64} MD step = 280000 step time: 00:00:00.372355 Performance: 36.084 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:30:41,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280000 56000 121.98 1264.6 13369 -12104 -12104 11.675 11.713 5.4819 1.6814e+05 2024-05-09 07:31:20,564 INFO [main.py:798]
{rank 0/64} MD step = 280100 step time: 00:00:00.368567 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:31:25,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280100 56020 120.19 1184.7 13173 -11988 -11988 11.679 11.716 5.4846 1.6819e+05 2024-05-09 07:32:05,016 INFO [main.py:798]
{rank 0/64} MD step = 280200 step time: 00:00:00.391727 Performance: 36.086 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:32:10,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280200 56040 120.1 1199.7 13163 -11964 -11964 11.684 11.722 5.4843 1.6825e+05 2024-05-09 07:32:49,443 INFO [main.py:798]
{rank 0/64} MD step = 280300 step time: 00:00:00.319048 Performance: 36.087 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:32:56,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280300 56060 119.63 997.19 13112 -12114 -12114 11.687 11.725 5.487 1.6831e+05 2024-05-09 07:33:34,946 INFO [main.py:798]
{rank 0/64} MD step = 280400 step time: 00:00:00.323969 Performance: 36.088 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:33:41,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280400 56080 117.83 1071.3 12914 -11843 -11843 11.692 11.731 5.4904 1.6836e+05 2024-05-09 07:34:19,980 INFO [main.py:798]
{rank 0/64} MD step = 280500 step time: 00:00:00.366979 Performance: 36.088 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-09 07:34:26,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280500 56100 119 1083.4 13043 -11959 -11959 11.696 11.731 5.4921 1.6843e+05 2024-05-09 07:35:03,842 INFO [main.py:798]
{rank 0/64} MD step = 280600 step time: 00:00:00.353319 Performance: 36.089 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:35:09,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280600 56120 119.7 1217.2 13119 -11902 -11902 11.702 11.735 5.494 1.6852e+05 2024-05-09 07:35:49,452 INFO [main.py:798]
{rank 0/64} MD step = 280700 step time: 00:00:00.342340 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:35:56,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280700 56140 120.1 1104 13163 -12059 -12059 11.706 11.74 5.4955 1.6853e+05 2024-05-09 07:36:37,972 INFO [main.py:798]
{rank 0/64} MD step = 280800 step time: 00:00:00.345116 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:36:43,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280800 56160 119.22 1305 13067 -11762 -11762 11.71 11.745 5.4966 1.6862e+05 2024-05-09 07:37:21,794 INFO [main.py:798]
{rank 0/64} MD step = 280900 step time: 00:00:00.365125 Performance: 36.091 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:37:28,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280900 56180 119.3 1212.4 13075 -11863 -11863 11.713 11.749 5.4989 1.6865e+05 2024-05-09 07:38:07,295 INFO [main.py:798]
{rank 0/64} MD step = 281000 step time: 00:00:00.388981 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:38:13,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281000 56200 118.58 920.62 12997 -12076 -12076 11.717 11.751 5.5009 1.6872e+05 2024-05-09 07:38:51,295 INFO [main.py:798]
{rank 0/64} MD step = 281100 step time: 00:00:00.387231 Performance: 36.093 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:38:57,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281100 56220 121.01 907.17 13262 -12355 -12355 11.724 11.758 5.5034 1.6872e+05 2024-05-09 07:39:34,660 INFO [main.py:798]
{rank 0/64} MD step = 281200 step time: 00:00:00.386034 Performance: 36.094 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:39:40,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281200 56240 118.99 892.63 13042 -12149 -12149 11.728 11.763 5.5042 1.6881e+05 2024-05-09 07:40:19,201 INFO [main.py:798]
{rank 0/64} MD step = 281300 step time: 00:00:00.406418 Performance: 36.095 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:40:24,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281300 56260 119.09 829.58 13052 -12222 -12222 11.734 11.769 5.5082 1.689e+05 2024-05-09 07:41:05,362 INFO [main.py:798]
{rank 0/64} MD step = 281400 step time: 00:00:00.429039 Performance: 36.095 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:41:11,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281400 56280 119.98 1024.4 13150 -12125 -12125 11.738 11.774 5.5106 1.6894e+05 2024-05-09 07:41:49,130 INFO [main.py:798]
{rank 0/64} MD step = 281500 step time: 00:00:00.351896 Performance: 36.096 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:41:55,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281500 56300 120.36 1115.8 13192 -12076 -12076 11.744 11.778 5.5112 1.6903e+05 2024-05-09 07:42:32,866 INFO [main.py:798]
{rank 0/64} MD step = 281600 step time: 00:00:00.370615 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:42:40,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281600 56320 119.57 866.41 13105 -12239 -12239 11.748 11.782 5.5136 1.6906e+05 2024-05-09 07:43:17,764 INFO [main.py:798]
{rank 0/64} MD step = 281700 step time: 00:00:00.356960 Performance: 36.098 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:43:23,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281700 56340 120.17 1051.7 13171 -12119 -12119 11.752 11.787 5.5139 1.691e+05 2024-05-09 07:44:00,581 INFO [main.py:798]
{rank 0/64} MD step = 281800 step time: 00:00:00.388280 Performance: 36.100 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:44:06,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281800 56360 118.47 905.72 12985 -12079 -12079 11.756 11.793 5.5178 1.6916e+05 2024-05-09 07:44:48,550 INFO [main.py:798]
{rank 0/64} MD step = 281900 step time: 00:00:00.376572 Performance: 36.100 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:44:56,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281900 56380 119.51 961.33 13099 -12137 -12137 11.761 11.797 5.5207 1.6919e+05 2024-05-09 07:45:34,577 INFO [main.py:798]
{rank 0/64} MD step = 282000 step time: 00:00:00.393165 Performance: 36.100 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:45:39,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282000 56400 120.4 1055.9 13196 -12140 -12140 11.764 11.802 5.5224 1.6923e+05 2024-05-09 07:46:19,360 INFO [main.py:798]
{rank 0/64} MD step = 282100 step time: 00:00:00.359607 Performance: 36.101 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:46:26,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282100 56420 121.38 1166.7 13304 -12137 -12137 11.772 11.804 5.5247 1.6929e+05 2024-05-09 07:47:05,687 INFO [main.py:798]
{rank 0/64} MD step = 282200 step time: 00:00:00.392558 Performance: 36.101 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:47:13,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282200 56440 120.06 919.89 13159 -12239 -12239 11.777 11.81 5.5262 1.6933e+05 2024-05-09 07:47:51,920 INFO [main.py:798]
{rank 0/64} MD step = 282300 step time: 00:00:00.390996 Performance: 36.102 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:47:59,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282300 56460 119.56 1095.5 13104 -12009 -12009 11.782 11.813 5.5286 1.6941e+05 2024-05-09 07:48:37,046 INFO [main.py:798]
{rank 0/64} MD step = 282400 step time: 00:00:00.380294 Performance: 36.102 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:48:42,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282400 56480 119.88 1001.2 13139 -12138 -12138 11.786 11.816 5.5284 1.6943e+05 2024-05-09 07:49:21,720 INFO [main.py:798]
{rank 0/64} MD step = 282500 step time: 00:00:00.399184 Performance: 36.103 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:49:29,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282500 56500 119.12 960.08 13056 -12096 -12096 11.789 11.818 5.5284 1.695e+05 2024-05-09 07:50:07,753 INFO [main.py:798]
{rank 0/64} MD step = 282600 step time: 00:00:00.395899 Performance: 36.104 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:50:14,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282600 56520 120.88 1187.1 13249 -12062 -12062 11.794 11.82 5.5278 1.6955e+05 2024-05-09 07:50:52,014 INFO [main.py:798]
{rank 0/64} MD step = 282700 step time: 00:00:00.385545 Performance: 36.105 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:50:58,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282700 56540 120.38 1281.6 13194 -11912 -11912 11.799 11.823 5.5284 1.6963e+05 2024-05-09 07:51:37,481 INFO [main.py:798]
{rank 0/64} MD step = 282800 step time: 00:00:00.400693 Performance: 36.105 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:51:43,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282800 56560 119.38 1171.2 13084 -11913 -11913 11.802 11.828 5.5308 1.6968e+05 2024-05-09 07:52:21,663 INFO [main.py:798]
{rank 0/64} MD step = 282900 step time: 00:00:00.416125 Performance: 36.106 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-09 07:52:31,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282900 56580 120.71 1262.5 13230 -11967 -11967 11.807 11.832 5.5328 1.6974e+05 2024-05-09 07:53:08,743 INFO [main.py:798]
{rank 0/64} MD step = 283000 step time: 00:00:00.387359 Performance: 36.107 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 07:53:14,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283000 56600 119.78 1061.4 13128 -12066 -12066 11.81 11.835 5.5345 1.6978e+05 2024-05-09 07:53:53,302 INFO [main.py:798]
{rank 0/64} MD step = 283100 step time: 00:00:00.380361 Performance: 36.107 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 07:53:59,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283100 56620 117.66 709.43 12896 -12186 -12186 11.815 11.841 5.5374 1.6985e+05 2024-05-09 07:54:38,097 INFO [main.py:798]
{rank 0/64} MD step = 283200 step time: 00:00:00.398232 Performance: 36.108 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 07:54:44,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283200 56640 121.91 1193.8 13362 -12168 -12168 11.818 11.846 5.5398 1.6991e+05 2024-05-09 07:55:21,784 INFO [main.py:798]
{rank 0/64} MD step = 283300 step time: 00:00:00.386460 Performance: 36.109 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 07:55:28,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283300 56660 121.12 1118 13275 -12157 -12157 11.822 11.85 5.5424 1.6996e+05 2024-05-09 07:56:09,137 INFO [main.py:798]
{rank 0/64} MD step = 283400 step time: 00:00:00.381234 Performance: 36.110 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 07:56:15,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283400 56680 120.6 1169.2 13218 -12049 -12049 11.828 11.856 5.5435 1.7002e+05 2024-05-09 07:56:55,737 INFO [main.py:798]
{rank 0/64} MD step = 283500 step time: 00:00:00.383143 Performance: 36.110 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 07:57:06,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283500 56700 118.18 1016.4 12953 -11936 -11936 11.833 11.863 5.5455 1.7006e+05 2024-05-09 07:57:43,733 INFO [main.py:798]
{rank 0/64} MD step = 283600 step time: 00:00:00.398435 Performance: 36.110 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 07:57:52,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283600 56720 119.17 908 13061 -12153 -12153 11.838 11.868 5.5476 1.7012e+05 2024-05-09 07:58:29,724 INFO [main.py:798]
{rank 0/64} MD step = 283700 step time: 00:00:00.397403 Performance: 36.110 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 07:58:36,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283700 56740 118.88 1144.7 13029 -11884 -11884 11.843 11.873 5.5489 1.702e+05 2024-05-09 07:59:14,571 INFO [main.py:798]
{rank 0/64} MD step = 283800 step time: 00:00:00.367530 Performance: 36.111 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 07:59:21,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283800 56760 119.78 1226.6 13128 -11901 -11901 11.846 11.878 5.5527 1.7025e+05 2024-05-09 08:00:01,307 INFO [main.py:798]
{rank 0/64} MD step = 283900 step time: 00:00:00.366435 Performance: 36.111 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 08:00:07,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283900 56780 118.99 1039.2 13041 -12002 -12002 11.851 11.884 5.5554 1.7032e+05 2024-05-09 08:00:45,000 INFO [main.py:798]
{rank 0/64} MD step = 284000 step time: 00:00:00.388024 Performance: 36.113 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 08:00:50,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284000 56800 118.25 962.48 12961 -11998 -11998 11.853 11.888 5.5566 1.7037e+05 2024-05-09 08:01:30,348 INFO [main.py:798]
{rank 0/64} MD step = 284100 step time: 00:00:00.382013 Performance: 36.113 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 08:01:38,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284100 56820 121.27 1136.7 13291 -12155 -12155 11.86 11.89 5.5591 1.704e+05 2024-05-09 08:02:16,542 INFO [main.py:798]
{rank 0/64} MD step = 284200 step time: 00:00:00.388473 Performance: 36.114 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 08:02:23,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284200 56840 119.85 1027.1 13136 -12109 -12109 11.864 11.893 5.56 1.7044e+05 2024-05-09 08:03:02,073 INFO [main.py:798]
{rank 0/64} MD step = 284300 step time: 00:00:00.408597 Performance: 36.114 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 08:03:08,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284300 56860 119.5 1117.8 13098 -11980 -11980 11.867 11.898 5.5627 1.7053e+05 2024-05-09 08:03:47,720 INFO [main.py:798]
{rank 0/64} MD step = 284400 step time: 00:00:00.852947 Performance: 36.115 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 08:03:54,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284400 56880 120.49 1156.3 13206 -12050 -12050 11.873 11.901 5.5635 1.7057e+05 2024-05-09 08:04:32,820 INFO [main.py:798]
{rank 0/64} MD step = 284500 step time: 00:00:00.378935 Performance: 36.116 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 08:04:38,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284500 56900 121.96 1267.5 13367 -12100 -12100 11.876 11.907 5.5653 1.7061e+05 2024-05-09 08:05:16,815 INFO [main.py:798]
{rank 0/64} MD step = 284600 step time: 00:00:00.403302 Performance: 36.117 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 08:05:22,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284600 56920 120.69 1091.2 13227 -12136 -12136 11.882 11.911 5.5666 1.7065e+05 2024-05-09 08:06:01,950 INFO [main.py:798]
{rank 0/64} MD step = 284700 step time: 00:00:00.385210 Performance: 36.117 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-09 08:06:08,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284700 56940 119.9 1267.3 13142 -11874 -11874 11.887 11.916 5.5698 1.7072e+05 2024-05-09 08:06:48,243 INFO [main.py:798]
{rank 0/64} MD step = 284800 step time: 00:00:00.368307 Performance: 36.118 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-09 08:06:55,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284800 56960 120.1 1131.9 13163 -12031 -12031 11.891 11.919 5.569 1.7073e+05 2024-05-09 08:07:33,249 INFO [main.py:798]
{rank 0/64} MD step = 284900 step time: 00:00:00.356704 Performance: 36.118 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-09 08:07:39,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284900 56980 119.78 990 13128 -12138 -12138 11.895 11.924 5.5684 1.7081e+05 2024-05-09 08:08:16,770 INFO [main.py:798]
{rank 0/64} MD step = 285000 step time: 00:00:00.388057 Performance: 36.120 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-09 08:08:22,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285000 57000 119.45 920.8 13092 -12172 -12172 11.899 11.927 5.5692 1.7083e+05 2024-05-09 08:08:58,771 INFO [main.py:798]
{rank 0/64} MD step = 285100 step time: 00:00:00.354058 Performance: 36.121 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-09 08:09:06,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285100 57020 120.42 971.86 13198 -12226 -12226 11.903 11.931 5.5711 1.7088e+05 2024-05-09 08:09:45,323 INFO [main.py:798]
{rank 0/64} MD step = 285200 step time: 00:00:00.368818 Performance: 36.122 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-09 08:09:52,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285200 57040 120.1 984.66 13163 -12179 -12179 11.907 11.936 5.572 1.7093e+05 2024-05-09 08:10:33,542 INFO [main.py:798]
{rank 0/64} MD step = 285300 step time: 00:00:00.358726 Performance: 36.121 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-09 08:10:40,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285300 57060 120.33 1018.2 13188 -12170 -12170 11.912 11.94 5.5744 1.7101e+05 2024-05-09 08:11:19,141 INFO [main.py:798]
{rank 0/64} MD step = 285400 step time: 00:00:00.340102 Performance: 36.122 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-09 08:11:27,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285400 57080 119.87 984.87 13137 -12153 -12153 11.914 11.944 5.5769 1.7105e+05 2024-05-09 08:12:06,739 INFO [main.py:798]
{rank 0/64} MD step = 285500 step time: 00:00:00.377732 Performance: 36.122 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-09 08:12:13,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285500 57100 120.07 940.41 13160 -12219 -12219 11.92 11.946 5.5788 1.7109e+05 2024-05-09 08:12:52,458 INFO [main.py:798]
{rank 0/64} MD step = 285600 step time: 00:00:00.327667 Performance: 36.123 ns/day 0.664 hours/ns 2.090 steps/s 2024-05-09 08:12:58,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285600 57120 121.09 1094.5 13272 -12177 -12177 11.925 11.95 5.5806 1.7114e+05 2024-05-09 08:13:34,669 INFO [main.py:798]
{rank 0/64} MD step = 285700 step time: 00:00:00.362896 Performance: 36.124 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:13:41,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285700 57140 120.05 934.33 13158 -12224 -12224 11.93 11.955 5.5796 1.7118e+05 2024-05-09 08:14:21,886 INFO [main.py:798]
{rank 0/64} MD step = 285800 step time: 00:00:00.344756 Performance: 36.124 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:14:27,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285800 57160 120.64 987.47 13222 -12235 -12235 11.933 11.959 5.582 1.7124e+05 2024-05-09 08:15:05,648 INFO [main.py:798]
{rank 0/64} MD step = 285900 step time: 00:00:00.397077 Performance: 36.125 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:15:12,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285900 57180 119.56 906.6 13104 -12198 -12198 11.938 11.962 5.5846 1.713e+05 2024-05-09 08:15:50,143 INFO [main.py:798]
{rank 0/64} MD step = 286000 step time: 00:00:00.359525 Performance: 36.126 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:15:59,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286000 57200 119.97 824.33 13149 -12325 -12325 11.94 11.965 5.5851 1.7137e+05 2024-05-09 08:16:36,223 INFO [main.py:798]
{rank 0/64} MD step = 286100 step time: 00:00:00.348115 Performance: 36.127 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:16:42,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286100 57220 122.2 1128.1 13393 -12265 -12265 11.946 11.968 5.5894 1.7145e+05 2024-05-09 08:17:21,083 INFO [main.py:798]
{rank 0/64} MD step = 286200 step time: 00:00:00.366301 Performance: 36.127 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:17:27,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286200 57240 119.05 701.61 13048 -12347 -12347 11.95 11.973 5.5893 1.7149e+05 2024-05-09 08:18:06,234 INFO [main.py:798]
{rank 0/64} MD step = 286300 step time: 00:00:00.367799 Performance: 36.128 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:18:13,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286300 57260 121.82 979.59 13351 -12372 -12372 11.955 11.977 5.5921 1.7157e+05 2024-05-09 08:18:52,251 INFO [main.py:798]
{rank 0/64} MD step = 286400 step time: 00:00:00.390955 Performance: 36.129 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:18:59,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286400 57280 119.44 838.65 13091 -12252 -12252 11.959 11.981 5.5916 1.7161e+05 2024-05-09 08:19:37,357 INFO [main.py:798]
{rank 0/64} MD step = 286500 step time: 00:00:00.388949 Performance: 36.129 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:19:50,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286500 57300 118.85 940.26 13026 -12086 -12086 11.962 11.984 5.5948 1.717e+05 2024-05-09 08:20:28,891 INFO [main.py:798]
{rank 0/64} MD step = 286600 step time: 00:00:00.418580 Performance: 36.128 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:20:35,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286600 57320 119.76 864.93 13126 -12261 -12261 11.967 11.99 5.5955 1.7176e+05 2024-05-09 08:21:12,568 INFO [main.py:798]
{rank 0/64} MD step = 286700 step time: 00:00:00.368527 Performance: 36.130 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:21:19,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286700 57340 119.33 924.66 13079 -12154 -12154 11.97 11.994 5.5963 1.7182e+05 2024-05-09 08:22:03,691 INFO [main.py:798]
{rank 0/64} MD step = 286800 step time: 00:00:00.439658 Performance: 36.129 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:22:09,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286800 57360 121.39 1046.1 13304 -12258 -12258 11.973 12 5.5973 1.7188e+05 2024-05-09 08:22:48,003 INFO [main.py:798]
{rank 0/64} MD step = 286900 step time: 00:00:00.430038 Performance: 36.130 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:22:54,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286900 57380 118.5 651.06 12988 -12337 -12337 11.977 12.003 5.5989 1.7193e+05 2024-05-09 08:23:32,217 INFO [main.py:798]
{rank 0/64} MD step = 287000 step time: 00:00:00.384069 Performance: 36.131 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:23:38,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287000 57400 120.47 830.57 13204 -12373 -12373 11.983 12.008 5.6015 1.7199e+05 2024-05-09 08:24:18,632 INFO [main.py:798]
{rank 0/64} MD step = 287100 step time: 00:00:00.405605 Performance: 36.131 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:24:26,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287100 57420 119.96 1044 13148 -12104 -12104 11.985 12.011 5.6039 1.7204e+05 2024-05-09 08:25:03,586 INFO [main.py:798]
{rank 0/64} MD step = 287200 step time: 00:00:00.384705 Performance: 36.132 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:25:09,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287200 57440 118.75 846.69 13015 -12168 -12168 11.99 12.017 5.6063 1.7211e+05 2024-05-09 08:25:48,565 INFO [main.py:798]
{rank 0/64} MD step = 287300 step time: 00:00:00.425908 Performance: 36.132 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:25:57,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287300 57460 119.69 889.77 13118 -12228 -12228 11.994 12.02 5.6089 1.7218e+05 2024-05-09 08:26:35,790 INFO [main.py:798]
{rank 0/64} MD step = 287400 step time: 00:00:00.377228 Performance: 36.133 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:26:44,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287400 57480 118.21 693.68 12956 -12263 -12263 11.996 12.025 5.6116 1.7222e+05 2024-05-09 08:27:21,946 INFO [main.py:798]
{rank 0/64} MD step = 287500 step time: 00:00:00.396025 Performance: 36.133 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:27:29,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287500 57500 119.02 842.22 13045 -12203 -12203 12 12.029 5.6132 1.7227e+05 2024-05-09 08:28:06,333 INFO [main.py:798]
{rank 0/64} MD step = 287600 step time: 00:00:00.374568 Performance: 36.134 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:28:12,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287600 57520 120.98 825.23 13260 -12435 -12435 12.003 12.032 5.6152 1.7231e+05 2024-05-09 08:28:50,399 INFO [main.py:798]
{rank 0/64} MD step = 287700 step time: 00:00:00.367010 Performance: 36.135 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:28:56,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287700 57540 122.19 1032.7 13392 -12360 -12360 12.005 12.039 5.6176 1.7241e+05 2024-05-09 08:29:35,686 INFO [main.py:798]
{rank 0/64} MD step = 287800 step time: 00:00:00.369526 Performance: 36.136 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:29:43,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287800 57560 120.56 824.76 13213 -12388 -12388 12.009 12.043 5.6195 1.7245e+05 2024-05-09 08:30:20,738 INFO [main.py:798]
{rank 0/64} MD step = 287900 step time: 00:00:00.377901 Performance: 36.136 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:30:26,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287900 57580 122.14 1116.3 13387 -12271 -12271 12.014 12.048 5.6226 1.7253e+05 2024-05-09 08:31:06,793 INFO [main.py:798]
{rank 0/64} MD step = 288000 step time: 00:00:00.435946 Performance: 36.137 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:31:13,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288000 57600 121.45 903.69 13311 -12407 -12407 12.017 12.051 5.626 1.7256e+05 2024-05-09 08:31:50,258 INFO [main.py:798]
{rank 0/64} MD step = 288100 step time: 00:00:00.376881 Performance: 36.138 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:32:01,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288100 57620 119.33 912.2 13079 -12166 -12166 12.022 12.056 5.6268 1.7265e+05 2024-05-09 08:32:40,038 INFO [main.py:798]
{rank 0/64} MD step = 288200 step time: 00:00:00.373031 Performance: 36.137 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:32:47,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288200 57640 119.08 671.81 13051 -12379 -12379 12.027 12.062 5.6278 1.7265e+05 2024-05-09 08:33:24,690 INFO [main.py:798]
{rank 0/64} MD step = 288300 step time: 00:00:00.395137 Performance: 36.138 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:33:29,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288300 57660 119.42 866.37 13089 -12222 -12222 12.03 12.068 5.6291 1.7272e+05 2024-05-09 08:34:10,129 INFO [main.py:798]
{rank 0/64} MD step = 288400 step time: 00:00:00.339849 Performance: 36.139 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:34:17,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288400 57680 120.13 897.12 13166 -12269 -12269 12.034 12.072 5.6298 1.7282e+05 2024-05-09 08:34:56,501 INFO [main.py:798]
{rank 0/64} MD step = 288500 step time: 00:00:00.350503 Performance: 36.139 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:35:04,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288500 57700 119.41 497.08 13087 -12590 -12590 12.037 12.076 5.63 1.7284e+05 2024-05-09 08:35:43,034 INFO [main.py:798]
{rank 0/64} MD step = 288600 step time: 00:00:00.369437 Performance: 36.140 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:35:49,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288600 57720 121.52 856.7 13318 -12462 -12462 12.042 12.081 5.6326 1.729e+05 2024-05-09 08:36:27,918 INFO [main.py:798]
{rank 0/64} MD step = 288700 step time: 00:00:00.361526 Performance: 36.140 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:36:34,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288700 57740 119.47 517.19 13095 -12577 -12577 12.046 12.085 5.6337 1.7295e+05 2024-05-09 08:37:12,779 INFO [main.py:798]
{rank 0/64} MD step = 288800 step time: 00:00:00.371739 Performance: 36.141 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-09 08:37:19,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288800 57760 120.05 750.13 13157 -12407 -12407 12.047 12.088 5.6354 1.7303e+05 2024-05-09 08:37:58,618 INFO [main.py:798]
{rank 0/64} MD step = 288900 step time: 00:00:00.393498 Performance: 36.142 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:38:07,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288900 57780 118.26 764.89 12961 -12196 -12196 12.048 12.092 5.6372 1.7309e+05 2024-05-09 08:38:45,857 INFO [main.py:798]
{rank 0/64} MD step = 289000 step time: 00:00:00.400835 Performance: 36.142 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:38:52,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289000 57800 118.97 609.22 13039 -12430 -12430 12.052 12.096 5.6379 1.7313e+05 2024-05-09 08:39:29,826 INFO [main.py:798]
{rank 0/64} MD step = 289100 step time: 00:00:00.411032 Performance: 36.143 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:39:36,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289100 57820 120.05 775.19 13158 -12383 -12383 12.055 12.099 5.6411 1.7318e+05 2024-05-09 08:40:12,923 INFO [main.py:798]
{rank 0/64} MD step = 289200 step time: 00:00:00.394384 Performance: 36.144 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:40:18,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289200 57840 121.79 857.13 13348 -12491 -12491 12.058 12.104 5.6409 1.7324e+05 2024-05-09 08:40:57,760 INFO [main.py:798]
{rank 0/64} MD step = 289300 step time: 00:00:00.380041 Performance: 36.145 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:41:04,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289300 57860 119.68 727.02 13117 -12390 -12390 12.064 12.106 5.6439 1.7329e+05 2024-05-09 08:41:44,400 INFO [main.py:798]
{rank 0/64} MD step = 289400 step time: 00:00:00.432156 Performance: 36.145 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:41:49,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289400 57880 120.09 868.18 13162 -12294 -12294 12.069 12.11 5.6455 1.7333e+05 2024-05-09 08:42:28,970 INFO [main.py:798]
{rank 0/64} MD step = 289500 step time: 00:00:00.409527 Performance: 36.146 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:42:35,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289500 57900 119.18 646.24 13062 -12416 -12416 12.074 12.114 5.6459 1.734e+05 2024-05-09 08:43:13,233 INFO [main.py:798]
{rank 0/64} MD step = 289600 step time: 00:00:00.420190 Performance: 36.147 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:43:22,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289600 57920 120.66 888.11 13224 -12336 -12336 12.079 12.118 5.6477 1.7347e+05 2024-05-09 08:44:00,744 INFO [main.py:798]
{rank 0/64} MD step = 289700 step time: 00:00:00.415101 Performance: 36.147 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:44:07,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289700 57940 120.66 899.7 13225 -12325 -12325 12.084 12.121 5.6506 1.7352e+05 2024-05-09 08:44:45,015 INFO [main.py:798]
{rank 0/64} MD step = 289800 step time: 00:00:00.392759 Performance: 36.148 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:44:52,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289800 57960 119.27 703.65 13072 -12368 -12368 12.088 12.124 5.6512 1.7357e+05 2024-05-09 08:45:30,140 INFO [main.py:798]
{rank 0/64} MD step = 289900 step time: 00:00:00.394216 Performance: 36.149 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:45:37,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289900 57980 118.33 731.37 12969 -12238 -12238 12.092 12.128 5.6537 1.7363e+05 2024-05-09 08:46:15,249 INFO [main.py:798]
{rank 0/64} MD step = 290000 step time: 00:00:00.369896 Performance: 36.149 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:46:28,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290000 58000 120.31 982.9 13186 -12203 -12203 12.096 12.129 5.6553 1.7375e+05 2024-05-09 08:47:06,691 INFO [main.py:798]
{rank 0/64} MD step = 290100 step time: 00:00:00.388948 Performance: 36.148 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:47:14,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290100 58020 119.44 804.89 13090 -12285 -12285 12.1 12.133 5.6584 1.738e+05 2024-05-09 08:47:54,838 INFO [main.py:798]
{rank 0/64} MD step = 290200 step time: 00:00:00.349951 Performance: 36.148 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:48:01,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290200 58040 118.95 675.14 13037 -12362 -12362 12.103 12.135 5.6609 1.7382e+05 2024-05-09 08:48:40,054 INFO [main.py:798]
{rank 0/64} MD step = 290300 step time: 00:00:00.374693 Performance: 36.149 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:48:45,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290300 58060 120.61 850.5 13219 -12369 -12369 12.107 12.138 5.6625 1.7389e+05 2024-05-09 08:49:25,985 INFO [main.py:798]
{rank 0/64} MD step = 290400 step time: 00:00:00.406120 Performance: 36.149 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:49:31,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290400 58080 120.07 699.96 13160 -12460 -12460 12.111 12.142 5.6664 1.7394e+05 2024-05-09 08:50:10,131 INFO [main.py:798]
{rank 0/64} MD step = 290500 step time: 00:00:00.383465 Performance: 36.150 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:50:14,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290500 58100 118.27 496.8 12963 -12466 -12466 12.114 12.146 5.6698 1.7398e+05 2024-05-09 08:50:53,531 INFO [main.py:798]
{rank 0/64} MD step = 290600 step time: 00:00:00.416071 Performance: 36.151 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:51:00,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290600 58120 120.13 821.12 13167 -12346 -12346 12.119 12.149 5.6742 1.7407e+05 2024-05-09 08:51:39,408 INFO [main.py:798]
{rank 0/64} MD step = 290700 step time: 00:00:00.395788 Performance: 36.152 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:51:44,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290700 58140 121.52 991.75 13319 -12327 -12327 12.124 12.153 5.6762 1.7416e+05 2024-05-09 08:52:25,434 INFO [main.py:798]
{rank 0/64} MD step = 290800 step time: 00:00:00.422062 Performance: 36.152 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:52:31,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290800 58160 119.85 826.48 13136 -12310 -12310 12.128 12.158 5.6777 1.742e+05 2024-05-09 08:53:07,743 INFO [main.py:798]
{rank 0/64} MD step = 290900 step time: 00:00:00.383336 Performance: 36.154 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:53:17,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290900 58180 119.49 801.93 13096 -12294 -12294 12.132 12.163 5.679 1.7428e+05 2024-05-09 08:53:53,577 INFO [main.py:798]
{rank 0/64} MD step = 291000 step time: 00:00:00.378841 Performance: 36.154 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:53:59,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291000 58200 119.9 948.3 13142 -12193 -12193 12.137 12.168 5.6813 1.7435e+05 2024-05-09 08:54:36,707 INFO [main.py:798]
{rank 0/64} MD step = 291100 step time: 00:00:00.392266 Performance: 36.156 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:54:43,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291100 58220 119.22 750.6 13067 -12316 -12316 12.142 12.173 5.6818 1.7439e+05 2024-05-09 08:55:23,065 INFO [main.py:798]
{rank 0/64} MD step = 291200 step time: 00:00:00.381893 Performance: 36.156 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:55:28,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291200 58240 118.75 873.79 13015 -12141 -12141 12.146 12.176 5.6839 1.7446e+05 2024-05-09 08:56:06,706 INFO [main.py:798]
{rank 0/64} MD step = 291300 step time: 00:00:00.428119 Performance: 36.157 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:56:13,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291300 58260 120.26 931.44 13180 -12249 -12249 12.15 12.18 5.6867 1.7451e+05 2024-05-09 08:56:51,624 INFO [main.py:798]
{rank 0/64} MD step = 291400 step time: 00:00:00.399839 Performance: 36.158 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-09 08:56:56,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291400 58280 119.95 764.42 13147 -12383 -12383 12.155 12.185 5.6898 1.7457e+05 2024-05-09 08:57:34,507 INFO [main.py:798]
{rank 0/64} MD step = 291500 step time: 00:00:00.378155 Performance: 36.159 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 08:57:39,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291500 58300 120.42 740.08 13199 -12459 -12459 12.159 12.187 5.6907 1.7461e+05 2024-05-09 08:58:18,861 INFO [main.py:798]
{rank 0/64} MD step = 291600 step time: 00:00:00.384411 Performance: 36.160 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 08:58:24,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291600 58320 119.11 509.32 13055 -12545 -12545 12.165 12.189 5.6936 1.7469e+05 2024-05-09 08:59:03,589 INFO [main.py:798]
{rank 0/64} MD step = 291700 step time: 00:00:00.361886 Performance: 36.161 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 08:59:09,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291700 58340 119.45 642.95 13092 -12449 -12449 12.169 12.196 5.6947 1.7475e+05 2024-05-09 08:59:48,753 INFO [main.py:798]
{rank 0/64} MD step = 291800 step time: 00:00:00.350712 Performance: 36.161 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 08:59:55,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291800 58360 119.56 835.33 13104 -12269 -12269 12.175 12.2 5.6967 1.748e+05 2024-05-09 09:00:32,154 INFO [main.py:798]
{rank 0/64} MD step = 291900 step time: 00:00:00.413185 Performance: 36.163 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:00:39,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291900 58380 119.5 683.62 13097 -12413 -12413 12.179 12.203 5.6969 1.7483e+05 2024-05-09 09:01:18,016 INFO [main.py:798]
{rank 0/64} MD step = 292000 step time: 00:00:00.357164 Performance: 36.163 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:01:27,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292000 58400 120.07 721.31 13160 -12439 -12439 12.185 12.207 5.6985 1.7491e+05 2024-05-09 09:02:04,321 INFO [main.py:798]
{rank 0/64} MD step = 292100 step time: 00:00:00.345813 Performance: 36.163 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:02:10,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292100 58420 119.31 658.88 13076 -12417 -12417 12.188 12.211 5.6997 1.7496e+05 2024-05-09 09:02:48,653 INFO [main.py:798]
{rank 0/64} MD step = 292200 step time: 00:00:00.342711 Performance: 36.164 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:02:54,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292200 58440 120.72 827.28 13231 -12404 -12404 12.193 12.214 5.7029 1.75e+05 2024-05-09 09:03:32,617 INFO [main.py:798]
{rank 0/64} MD step = 292300 step time: 00:00:00.391522 Performance: 36.165 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:03:39,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292300 58460 119.48 857.75 13095 -12237 -12237 12.195 12.216 5.7036 1.7506e+05 2024-05-09 09:04:17,917 INFO [main.py:798]
{rank 0/64} MD step = 292400 step time: 00:00:00.383895 Performance: 36.166 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:04:23,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292400 58480 119.46 838.46 13093 -12255 -12255 12.199 12.221 5.7059 1.7512e+05 2024-05-09 09:05:05,091 INFO [main.py:798]
{rank 0/64} MD step = 292500 step time: 00:00:00.382026 Performance: 36.166 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:05:12,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292500 58500 121.37 1193.1 13303 -12110 -12110 12.204 12.228 5.7083 1.7517e+05 2024-05-09 09:05:49,992 INFO [main.py:798]
{rank 0/64} MD step = 292600 step time: 00:00:00.381840 Performance: 36.167 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:05:59,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292600 58520 119.53 984.46 13101 -12116 -12116 12.207 12.233 5.7105 1.7521e+05 2024-05-09 09:06:36,667 INFO [main.py:798]
{rank 0/64} MD step = 292700 step time: 00:00:00.415587 Performance: 36.167 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:06:43,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292700 58540 120.26 971.66 13181 -12209 -12209 12.212 12.237 5.7131 1.7526e+05 2024-05-09 09:07:24,311 INFO [main.py:798]
{rank 0/64} MD step = 292800 step time: 00:00:00.368153 Performance: 36.167 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:07:32,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292800 58560 118.64 872.04 13003 -12131 -12131 12.217 12.244 5.7142 1.7529e+05 2024-05-09 09:08:11,148 INFO [main.py:798]
{rank 0/64} MD step = 292900 step time: 00:00:00.388011 Performance: 36.167 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:08:18,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292900 58580 119.93 1156.5 13145 -11988 -11988 12.221 12.246 5.7162 1.7538e+05 2024-05-09 09:08:56,936 INFO [main.py:798]
{rank 0/64} MD step = 293000 step time: 00:00:00.356060 Performance: 36.168 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:09:06,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293000 58600 118.97 1033.4 13039 -12006 -12006 12.225 12.251 5.7176 1.7541e+05 2024-05-09 09:09:45,161 INFO [main.py:798]
{rank 0/64} MD step = 293100 step time: 00:00:00.344560 Performance: 36.168 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:09:51,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293100 58620 118.34 827.35 12970 -12142 -12142 12.232 12.254 5.7192 1.7543e+05 2024-05-09 09:10:29,647 INFO [main.py:798]
{rank 0/64} MD step = 293200 step time: 00:00:00.381480 Performance: 36.169 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:10:33,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293200 58640 120.32 1094.7 13187 -12092 -12092 12.237 12.26 5.7212 1.7551e+05 2024-05-09 09:11:13,190 INFO [main.py:798]
{rank 0/64} MD step = 293300 step time: 00:00:00.365443 Performance: 36.170 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:11:20,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293300 58660 119.83 926.54 13133 -12207 -12207 12.24 12.266 5.7227 1.7554e+05 2024-05-09 09:11:59,140 INFO [main.py:798]
{rank 0/64} MD step = 293400 step time: 00:00:00.379086 Performance: 36.170 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:12:08,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293400 58680 118.1 937 12944 -12007 -12007 12.244 12.27 5.7245 1.7562e+05 2024-05-09 09:12:47,455 INFO [main.py:798]
{rank 0/64} MD step = 293500 step time: 00:00:00.355302 Performance: 36.170 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:12:56,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293500 58700 118.38 936.86 12975 -12038 -12038 12.249 12.273 5.7246 1.7565e+05 2024-05-09 09:13:34,247 INFO [main.py:798]
{rank 0/64} MD step = 293600 step time: 00:00:00.379163 Performance: 36.170 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:13:41,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293600 58720 120.12 1029.4 13165 -12136 -12136 12.253 12.278 5.7257 1.7571e+05 2024-05-09 09:14:19,175 INFO [main.py:798]
{rank 0/64} MD step = 293700 step time: 00:00:00.406240 Performance: 36.171 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:14:25,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293700 58740 118.73 906.77 13013 -12107 -12107 12.259 12.28 5.7287 1.7573e+05 2024-05-09 09:15:05,157 INFO [main.py:798]
{rank 0/64} MD step = 293800 step time: 00:00:00.407279 Performance: 36.172 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-09 09:15:11,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293800 58760 117.84 931.75 12915 -11984 -11984 12.266 12.283 5.7321 1.7584e+05 2024-05-09 09:15:49,401 INFO [main.py:798]
{rank 0/64} MD step = 293900 step time: 00:00:00.359919 Performance: 36.172 ns/day 0.663 hours/ns 2.093 steps/s 2024-05-09 09:15:58,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293900 58780 120.81 1130.7 13241 -12111 -12111 12.27 12.286 5.7329 1.7589e+05 2024-05-09 09:16:36,314 INFO [main.py:798]
{rank 0/64} MD step = 294000 step time: 00:00:00.421713 Performance: 36.173 ns/day 0.663 hours/ns 2.093 steps/s 2024-05-09 09:16:43,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294000 58800 119.52 1166.2 13099 -11933 -11933 12.274 12.29 5.7335 1.7594e+05 2024-05-09 09:17:22,387 INFO [main.py:798]
{rank 0/64} MD step = 294100 step time: 00:00:00.400596 Performance: 36.173 ns/day 0.663 hours/ns 2.093 steps/s 2024-05-09 09:17:28,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294100 58820 120.29 1407.2 13184 -11777 -11777 12.279 12.292 5.7355 1.7603e+05 2024-05-09 09:18:05,657 INFO [main.py:798]
{rank 0/64} MD step = 294200 step time: 00:00:00.373129 Performance: 36.174 ns/day 0.663 hours/ns 2.093 steps/s 2024-05-09 09:18:13,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294200 58840 119.24 1195.2 13069 -11874 -11874 12.283 12.297 5.7359 1.7606e+05 2024-05-09 09:18:50,865 INFO [main.py:798]
{rank 0/64} MD step = 294300 step time: 00:00:00.378493 Performance: 36.175 ns/day 0.663 hours/ns 2.093 steps/s 2024-05-09 09:18:56,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294300 58860 120.66 1376.6 13224 -11848 -11848 12.287 12.301 5.736 1.7612e+05 2024-05-09 09:19:34,877 INFO [main.py:798]
{rank 0/64} MD step = 294400 step time: 00:00:00.402322 Performance: 36.176 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:19:40,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294400 58880 119.22 828.94 13067 -12238 -12238 12.291 12.307 5.7358 1.7613e+05 2024-05-09 09:20:19,289 INFO [main.py:798]
{rank 0/64} MD step = 294500 step time: 00:00:00.369281 Performance: 36.177 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:20:26,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294500 58900 120.41 1209.6 13197 -11987 -11987 12.296 12.312 5.7393 1.7621e+05 2024-05-09 09:21:05,234 INFO [main.py:798]
{rank 0/64} MD step = 294600 step time: 00:00:00.371520 Performance: 36.177 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:21:08,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294600 58920 119.57 1244.7 13105 -11860 -11860 12.301 12.316 5.7432 1.7625e+05 2024-05-09 09:21:48,142 INFO [main.py:798]
{rank 0/64} MD step = 294700 step time: 00:00:00.360050 Performance: 36.178 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:21:54,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294700 58940 120.67 1298.1 13225 -11927 -11927 12.306 12.32 5.7438 1.7629e+05 2024-05-09 09:22:33,791 INFO [main.py:798]
{rank 0/64} MD step = 294800 step time: 00:00:00.428664 Performance: 36.179 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:22:38,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294800 58960 122.19 1228 13392 -12164 -12164 12.31 12.324 5.7445 1.7633e+05 2024-05-09 09:23:18,206 INFO [main.py:798]
{rank 0/64} MD step = 294900 step time: 00:00:00.387841 Performance: 36.180 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:23:27,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294900 58980 119.64 1100.3 13113 -12013 -12013 12.314 12.328 5.7466 1.7637e+05 2024-05-09 09:24:05,039 INFO [main.py:798]
{rank 0/64} MD step = 295000 step time: 00:00:00.391621 Performance: 36.180 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:24:11,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295000 59000 120.95 1180.4 13256 -12075 -12075 12.319 12.332 5.7474 1.7645e+05 2024-05-09 09:24:48,180 INFO [main.py:798]
{rank 0/64} MD step = 295100 step time: 00:00:00.332043 Performance: 36.181 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:24:55,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295100 59020 121.42 1209.6 13308 -12099 -12099 12.321 12.335 5.7498 1.7649e+05 2024-05-09 09:25:33,384 INFO [main.py:798]
{rank 0/64} MD step = 295200 step time: 00:00:00.346626 Performance: 36.182 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:25:39,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295200 59040 119.71 960.4 13121 -12160 -12160 12.322 12.34 5.754 1.7652e+05 2024-05-09 09:26:17,557 INFO [main.py:798]
{rank 0/64} MD step = 295300 step time: 00:00:00.385168 Performance: 36.183 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:26:23,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295300 59060 118.79 741.35 13020 -12279 -12279 12.327 12.343 5.7565 1.7658e+05 2024-05-09 09:27:00,778 INFO [main.py:798]
{rank 0/64} MD step = 295400 step time: 00:00:00.376772 Performance: 36.184 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:27:04,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295400 59080 119.8 931.08 13130 -12199 -12199 12.331 12.347 5.7578 1.7666e+05 2024-05-09 09:27:44,780 INFO [main.py:798]
{rank 0/64} MD step = 295500 step time: 00:00:00.372998 Performance: 36.185 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:27:50,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295500 59100 120.17 886.3 13171 -12284 -12284 12.335 12.351 5.7616 1.7669e+05 2024-05-09 09:28:28,336 INFO [main.py:798]
{rank 0/64} MD step = 295600 step time: 00:00:00.401008 Performance: 36.186 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:28:34,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295600 59120 121.5 1183.1 13317 -12134 -12134 12.339 12.355 5.7615 1.7679e+05 2024-05-09 09:29:12,765 INFO [main.py:798]
{rank 0/64} MD step = 295700 step time: 00:00:00.381559 Performance: 36.187 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:29:19,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295700 59140 121.16 859.75 13279 -12420 -12420 12.343 12.36 5.7659 1.768e+05 2024-05-09 09:29:56,876 INFO [main.py:798]
{rank 0/64} MD step = 295800 step time: 00:00:00.388541 Performance: 36.188 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:30:02,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295800 59160 120.11 895.22 13164 -12269 -12269 12.347 12.363 5.7669 1.7687e+05 2024-05-09 09:30:39,840 INFO [main.py:798]
{rank 0/64} MD step = 295900 step time: 00:00:00.362513 Performance: 36.189 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:30:46,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295900 59180 120.83 939.44 13243 -12303 -12303 12.353 12.367 5.7694 1.7691e+05 2024-05-09 09:31:24,234 INFO [main.py:798]
{rank 0/64} MD step = 296000 step time: 00:00:00.364444 Performance: 36.190 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:31:31,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296000 59200 119.38 754.41 13084 -12330 -12330 12.357 12.371 5.7741 1.7698e+05 2024-05-09 09:32:08,817 INFO [main.py:798]
{rank 0/64} MD step = 296100 step time: 00:00:00.364396 Performance: 36.191 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:32:16,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296100 59220 117.63 521.67 12893 -12371 -12371 12.362 12.376 5.7757 1.7705e+05 2024-05-09 09:32:54,204 INFO [main.py:798]
{rank 0/64} MD step = 296200 step time: 00:00:00.375796 Performance: 36.191 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:33:00,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296200 59240 122.17 953.74 13390 -12436 -12436 12.366 12.382 5.7779 1.771e+05 2024-05-09 09:33:37,159 INFO [main.py:798]
{rank 0/64} MD step = 296300 step time: 00:00:00.365614 Performance: 36.193 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:33:43,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296300 59260 120.33 821.37 13189 -12367 -12367 12.37 12.387 5.7813 1.7719e+05 2024-05-09 09:34:20,137 INFO [main.py:798]
{rank 0/64} MD step = 296400 step time: 00:00:00.394029 Performance: 36.194 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:34:32,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296400 59280 119.59 679.72 13107 -12427 -12427 12.371 12.39 5.7825 1.7721e+05 2024-05-09 09:35:11,351 INFO [main.py:798]
{rank 0/64} MD step = 296500 step time: 00:00:00.382032 Performance: 36.193 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-09 09:35:19,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296500 59300 118.68 668.28 13007 -12339 -12339 12.376 12.395 5.785 1.7729e+05 2024-05-09 09:35:57,653 INFO [main.py:798]
{rank 0/64} MD step = 296600 step time: 00:00:00.361050 Performance: 36.193 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:36:02,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296600 59320 121.13 901.04 13276 -12375 -12375 12.381 12.4 5.7848 1.7731e+05 2024-05-09 09:36:44,242 INFO [main.py:798]
{rank 0/64} MD step = 296700 step time: 00:00:00.365575 Performance: 36.194 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:36:50,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296700 59340 121.38 1015.5 13304 -12288 -12288 12.386 12.404 5.7876 1.7737e+05 2024-05-09 09:37:27,862 INFO [main.py:798]
{rank 0/64} MD step = 296800 step time: 00:00:00.388729 Performance: 36.195 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:37:34,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296800 59360 119.24 882.85 13069 -12186 -12186 12.39 12.407 5.7881 1.7742e+05 2024-05-09 09:38:11,247 INFO [main.py:798]
{rank 0/64} MD step = 296900 step time: 00:00:00.406682 Performance: 36.196 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:38:17,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296900 59380 120.36 818.45 13192 -12373 -12373 12.396 12.409 5.7897 1.7749e+05 2024-05-09 09:38:56,462 INFO [main.py:798]
{rank 0/64} MD step = 297000 step time: 00:00:00.421093 Performance: 36.196 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:39:02,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297000 59400 120.15 967.23 13169 -12202 -12202 12.398 12.414 5.7907 1.7756e+05 2024-05-09 09:39:39,237 INFO [main.py:798]
{rank 0/64} MD step = 297100 step time: 00:00:00.375782 Performance: 36.198 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:39:45,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297100 59420 120.75 796.01 13234 -12438 -12438 12.403 12.418 5.7911 1.776e+05 2024-05-09 09:40:23,321 INFO [main.py:798]
{rank 0/64} MD step = 297200 step time: 00:00:00.390829 Performance: 36.199 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:40:29,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297200 59440 121.39 779.97 13304 -12524 -12524 12.407 12.422 5.7932 1.7765e+05 2024-05-09 09:41:07,835 INFO [main.py:798]
{rank 0/64} MD step = 297300 step time: 00:00:00.397296 Performance: 36.199 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:41:13,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297300 59460 120.48 562.9 13204 -12641 -12641 12.412 12.426 5.7961 1.777e+05 2024-05-09 09:41:52,204 INFO [main.py:798]
{rank 0/64} MD step = 297400 step time: 00:00:00.404698 Performance: 36.200 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:41:58,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297400 59480 120.13 748.41 13166 -12418 -12418 12.415 12.431 5.7977 1.7777e+05 2024-05-09 09:42:35,032 INFO [main.py:798]
{rank 0/64} MD step = 297500 step time: 00:00:00.394972 Performance: 36.201 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:42:40,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297500 59500 119.1 610.35 13053 -12443 -12443 12.42 12.436 5.7984 1.7782e+05 2024-05-09 09:43:18,606 INFO [main.py:798]
{rank 0/64} MD step = 297600 step time: 00:00:00.372185 Performance: 36.203 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:43:25,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297600 59520 122.07 875.49 13379 -12504 -12504 12.425 12.44 5.8009 1.7791e+05 2024-05-09 09:44:02,693 INFO [main.py:798]
{rank 0/64} MD step = 297700 step time: 00:00:00.393457 Performance: 36.203 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:44:10,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297700 59540 120.48 845.97 13205 -12359 -12359 12.43 12.444 5.8038 1.7795e+05 2024-05-09 09:44:47,725 INFO [main.py:798]
{rank 0/64} MD step = 297800 step time: 00:00:00.406163 Performance: 36.204 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:44:51,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297800 59560 119.98 777.06 13150 -12372 -12372 12.432 12.448 5.8066 1.7799e+05 2024-05-09 09:45:29,729 INFO [main.py:798]
{rank 0/64} MD step = 297900 step time: 00:00:00.359520 Performance: 36.206 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:45:36,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297900 59580 121.21 988.05 13285 -12296 -12296 12.435 12.452 5.8078 1.7805e+05 2024-05-09 09:46:15,040 INFO [main.py:798]
{rank 0/64} MD step = 298000 step time: 00:00:00.429748 Performance: 36.206 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:46:22,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298000 59600 119.49 807.94 13096 -12288 -12288 12.439 12.457 5.8095 1.7812e+05 2024-05-09 09:47:01,604 INFO [main.py:798]
{rank 0/64} MD step = 298100 step time: 00:00:00.401272 Performance: 36.207 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:47:12,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298100 59620 118.71 655.87 13011 -12355 -12355 12.444 12.462 5.8111 1.7816e+05 2024-05-09 09:47:49,381 INFO [main.py:798]
{rank 0/64} MD step = 298200 step time: 00:00:00.392576 Performance: 36.207 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:47:56,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298200 59640 119.7 584.82 13119 -12534 -12534 12.446 12.468 5.8131 1.7822e+05 2024-05-09 09:48:33,832 INFO [main.py:798]
{rank 0/64} MD step = 298300 step time: 00:00:00.385233 Performance: 36.207 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:48:39,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298300 59660 120.53 820.91 13210 -12389 -12389 12.449 12.472 5.8149 1.7828e+05 2024-05-09 09:49:17,769 INFO [main.py:798]
{rank 0/64} MD step = 298400 step time: 00:00:00.341220 Performance: 36.208 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:49:24,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298400 59680 120.92 926.08 13253 -12326 -12326 12.452 12.478 5.8185 1.7836e+05 2024-05-09 09:50:01,190 INFO [main.py:798]
{rank 0/64} MD step = 298500 step time: 00:00:00.382084 Performance: 36.209 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-09 09:50:07,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298500 59700 121.65 898.12 13333 -12434 -12434 12.456 12.483 5.8212 1.7839e+05 2024-05-09 09:50:45,430 INFO [main.py:798]
{rank 0/64} MD step = 298600 step time: 00:00:00.380063 Performance: 36.210 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:50:50,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298600 59720 120.12 589.61 13165 -12575 -12575 12.46 12.489 5.8229 1.7845e+05 2024-05-09 09:51:29,065 INFO [main.py:798]
{rank 0/64} MD step = 298700 step time: 00:00:00.366323 Performance: 36.211 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:51:36,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298700 59740 122.45 989.29 13421 -12432 -12432 12.467 12.493 5.8258 1.7849e+05 2024-05-09 09:52:13,426 INFO [main.py:798]
{rank 0/64} MD step = 298800 step time: 00:00:00.385486 Performance: 36.212 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:52:19,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298800 59760 121 906.35 13262 -12355 -12355 12.471 12.497 5.828 1.7855e+05 2024-05-09 09:52:57,875 INFO [main.py:798]
{rank 0/64} MD step = 298900 step time: 00:00:00.393438 Performance: 36.213 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:53:04,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298900 59780 120.48 961.23 13205 -12244 -12244 12.476 12.501 5.8299 1.786e+05 2024-05-09 09:53:43,297 INFO [main.py:798]
{rank 0/64} MD step = 299000 step time: 00:00:00.380512 Performance: 36.214 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:53:50,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299000 59800 120.51 1045.5 13208 -12162 -12162 12.48 12.503 5.8335 1.7865e+05 2024-05-09 09:54:28,086 INFO [main.py:798]
{rank 0/64} MD step = 299100 step time: 00:00:00.356930 Performance: 36.214 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:54:36,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299100 59820 118.61 793.96 13000 -12206 -12206 12.484 12.507 5.8357 1.7871e+05 2024-05-09 09:55:14,756 INFO [main.py:798]
{rank 0/64} MD step = 299200 step time: 00:00:00.405382 Performance: 36.215 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:55:21,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299200 59840 120.39 1005.4 13195 -12189 -12189 12.488 12.511 5.8384 1.7876e+05 2024-05-09 09:55:57,276 INFO [main.py:798]
{rank 0/64} MD step = 299300 step time: 00:00:00.379377 Performance: 36.216 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:56:04,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299300 59860 119.75 1035 13125 -12090 -12090 12.492 12.515 5.8411 1.7885e+05 2024-05-09 09:56:42,146 INFO [main.py:798]
{rank 0/64} MD step = 299400 step time: 00:00:00.411803 Performance: 36.217 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:56:48,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299400 59880 121.87 1021.5 13357 -12336 -12336 12.496 12.519 5.8441 1.7885e+05 2024-05-09 09:57:26,376 INFO [main.py:798]
{rank 0/64} MD step = 299500 step time: 00:00:00.395966 Performance: 36.218 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:57:33,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299500 59900 120.52 742.77 13209 -12466 -12466 12.499 12.523 5.8467 1.7893e+05 2024-05-09 09:58:12,074 INFO [main.py:798]
{rank 0/64} MD step = 299600 step time: 00:00:00.436543 Performance: 36.218 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:58:18,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299600 59920 120.17 995.45 13171 -12175 -12175 12.501 12.525 5.8496 1.7896e+05 2024-05-09 09:58:57,250 INFO [main.py:798]
{rank 0/64} MD step = 299700 step time: 00:00:00.396749 Performance: 36.219 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:59:03,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299700 59940 121.13 1154.3 13276 -12121 -12121 12.505 12.529 5.8499 1.7906e+05 2024-05-09 09:59:40,973 INFO [main.py:798]
{rank 0/64} MD step = 299800 step time: 00:00:00.392000 Performance: 36.220 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 09:59:47,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299800 59960 118.96 821.6 13038 -12216 -12216 12.51 12.53 5.8525 1.7909e+05 2024-05-09 10:00:24,222 INFO [main.py:798]
{rank 0/64} MD step = 299900 step time: 00:00:00.390751 Performance: 36.221 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 10:00:30,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299900 59980 121.1 1167.1 13273 -12105 -12105 12.514 12.533 5.8535 1.7915e+05 2024-05-09 10:01:09,171 INFO [main.py:798]
{rank 0/64} MD step = 300000 step time: 00:00:00.405783 Performance: 36.222 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 10:01:14,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300000 60000 120.16 788.25 13169 -12381 -12381 12.517 12.536 5.8554 1.7922e+05 2024-05-09 10:01:51,730 INFO [main.py:798]
{rank 0/64} MD step = 300100 step time: 00:00:00.359814 Performance: 36.223 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 10:01:58,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300100 60020 119.88 666.01 13138 -12472 -12472 12.52 12.541 5.8571 1.7926e+05 2024-05-09 10:02:36,643 INFO [main.py:798]
{rank 0/64} MD step = 300200 step time: 00:00:00.413486 Performance: 36.224 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 10:02:42,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300200 60040 119.59 552.01 13107 -12555 -12555 12.523 12.546 5.8601 1.7931e+05 2024-05-09 10:03:19,840 INFO [main.py:798]
{rank 0/64} MD step = 300300 step time: 00:00:00.398121 Performance: 36.225 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 10:03:26,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300300 60060 120.04 826.17 13157 -12331 -12331 12.527 12.548 5.8606 1.7941e+05 2024-05-09 10:04:03,491 INFO [main.py:798]
{rank 0/64} MD step = 300400 step time: 00:00:00.372098 Performance: 36.226 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 10:04:09,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300400 60080 120.16 827.01 13169 -12342 -12342 12.528 12.554 5.8627 1.7946e+05 2024-05-09 10:04:46,948 INFO [main.py:798]
{rank 0/64} MD step = 300500 step time: 00:00:00.391807 Performance: 36.227 ns/day 0.662 hours/ns 2.096 steps/s 2024-05-09 10:04:59,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300500 60100 120.07 982.83 13160 -12177 -12177 12.533 12.555 5.8643 1.7953e+05 2024-05-09 10:05:35,046 INFO [main.py:798]
{rank 0/64} MD step = 300600 step time: 00:00:00.395735 Performance: 36.227 ns/day 0.662 hours/ns 2.096 steps/s 2024-05-09 10:05:41,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300600 60120 118.87 532.62 13028 -12495 -12495 12.538 12.557 5.869 1.7957e+05 2024-05-09 10:06:19,914 INFO [main.py:798]
{rank 0/64} MD step = 300700 step time: 00:00:00.408071 Performance: 36.227 ns/day 0.662 hours/ns 2.096 steps/s 2024-05-09 10:06:27,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300700 60140 121.66 964.18 13334 -12370 -12370 12.542 12.561 5.8721 1.7964e+05 2024-05-09 10:07:17,702 INFO [main.py:798]
{rank 0/64} MD step = 300800 step time: 00:00:00.411666 Performance: 36.225 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 10:07:23,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300800 60160 120.21 793.88 13176 -12382 -12382 12.547 12.564 5.8747 1.7969e+05 2024-05-09 10:08:00,343 INFO [main.py:798]
{rank 0/64} MD step = 300900 step time: 00:00:00.383387 Performance: 36.226 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-09 10:08:05,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300900 60180 119.25 682.71 13070 -12388 -12388 12.55 12.567 5.8771 1.7977e+05 2024-05-09 10:08:43,012 INFO [main.py:798]
{rank 0/64} MD step = 301000 step time: 00:00:00.362207 Performance: 36.227 ns/day 0.662 hours/ns 2.096 steps/s 2024-05-09 10:08:48,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301000 60200 118.87 563.54 13028 -12464 -12464 12.556 12.571 5.8796 1.7985e+05 2024-05-09 10:09:26,867 INFO [main.py:798]
{rank 0/64} MD step = 301100 step time: 00:00:00.381575 Performance: 36.228 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:09:35,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301100 60220 121.19 821.73 13282 -12461 -12461 12.561 12.574 5.8812 1.7988e+05 2024-05-09 10:10:12,507 INFO [main.py:798]
{rank 0/64} MD step = 301200 step time: 00:00:00.379480 Performance: 36.229 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:10:17,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301200 60240 120.83 979.18 13243 -12264 -12264 12.566 12.58 5.8819 1.7995e+05 2024-05-09 10:10:56,561 INFO [main.py:798]
{rank 0/64} MD step = 301300 step time: 00:00:00.395209 Performance: 36.230 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:11:02,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301300 60260 118.93 796.97 13035 -12238 -12238 12.57 12.584 5.8816 1.8e+05 2024-05-09 10:11:40,548 INFO [main.py:798]
{rank 0/64} MD step = 301400 step time: 00:00:00.373512 Performance: 36.231 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:11:46,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301400 60280 119.81 763.96 13131 -12367 -12367 12.573 12.586 5.8837 1.8004e+05 2024-05-09 10:12:23,692 INFO [main.py:798]
{rank 0/64} MD step = 301500 step time: 00:00:00.385037 Performance: 36.232 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:12:30,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301500 60300 121.3 831.78 13294 -12463 -12463 12.58 12.592 5.8869 1.8007e+05 2024-05-09 10:13:08,074 INFO [main.py:798]
{rank 0/64} MD step = 301600 step time: 00:00:00.384198 Performance: 36.233 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:13:14,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301600 60320 119.56 643.16 13104 -12460 -12460 12.587 12.597 5.8886 1.8015e+05 2024-05-09 10:13:51,783 INFO [main.py:798]
{rank 0/64} MD step = 301700 step time: 00:00:00.371817 Performance: 36.234 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:13:59,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301700 60340 120.03 933.71 13156 -12222 -12222 12.592 12.6 5.8909 1.8024e+05 2024-05-09 10:14:37,350 INFO [main.py:798]
{rank 0/64} MD step = 301800 step time: 00:00:00.368684 Performance: 36.234 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:14:41,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301800 60360 117.15 649.19 12839 -12190 -12190 12.597 12.605 5.8927 1.8028e+05 2024-05-09 10:15:21,657 INFO [main.py:798]
{rank 0/64} MD step = 301900 step time: 00:00:00.373828 Performance: 36.235 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:15:28,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301900 60380 120.17 890.46 13171 -12280 -12280 12.601 12.608 5.8952 1.8032e+05 2024-05-09 10:16:04,658 INFO [main.py:798]
{rank 0/64} MD step = 302000 step time: 00:00:00.361058 Performance: 36.236 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:16:10,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302000 60400 118.82 627.29 13022 -12395 -12395 12.604 12.611 5.8976 1.8038e+05 2024-05-09 10:16:48,935 INFO [main.py:798]
{rank 0/64} MD step = 302100 step time: 00:00:00.379067 Performance: 36.237 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:16:53,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302100 60420 118.5 468.04 12987 -12519 -12519 12.608 12.613 5.8996 1.8044e+05 2024-05-09 10:17:34,899 INFO [main.py:798]
{rank 0/64} MD step = 302200 step time: 00:00:00.375877 Performance: 36.238 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:17:41,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302200 60440 121.51 906.84 13317 -12411 -12411 12.612 12.616 5.9017 1.805e+05 2024-05-09 10:18:18,756 INFO [main.py:798]
{rank 0/64} MD step = 302300 step time: 00:00:00.373507 Performance: 36.239 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:18:26,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302300 60460 118.58 589.48 12997 -12407 -12407 12.614 12.621 5.9051 1.8055e+05 2024-05-09 10:19:04,718 INFO [main.py:798]
{rank 0/64} MD step = 302400 step time: 00:00:00.396040 Performance: 36.239 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:19:11,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302400 60480 118.9 689.39 13032 -12343 -12343 12.616 12.625 5.907 1.8065e+05 2024-05-09 10:19:49,063 INFO [main.py:798]
{rank 0/64} MD step = 302500 step time: 00:00:00.404976 Performance: 36.240 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:19:58,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302500 60500 119.13 620.17 13057 -12437 -12437 12.619 12.628 5.9097 1.8072e+05 2024-05-09 10:20:36,484 INFO [main.py:798]
{rank 0/64} MD step = 302600 step time: 00:00:00.384344 Performance: 36.240 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:20:43,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302600 60520 118.01 641.46 12934 -12292 -12292 12.624 12.634 5.911 1.8077e+05 2024-05-09 10:21:23,150 INFO [main.py:798]
{rank 0/64} MD step = 302700 step time: 00:00:00.391380 Performance: 36.240 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:21:29,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302700 60540 119.83 771.28 13133 -12362 -12362 12.628 12.637 5.9113 1.808e+05 2024-05-09 10:22:06,374 INFO [main.py:798]
{rank 0/64} MD step = 302800 step time: 00:00:00.369725 Performance: 36.241 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:22:11,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302800 60560 117.66 789.12 12895 -12106 -12106 12.63 12.642 5.9132 1.8089e+05 2024-05-09 10:22:50,865 INFO [main.py:798]
{rank 0/64} MD step = 302900 step time: 00:00:00.398386 Performance: 36.242 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:22:55,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302900 60580 121.6 1060.1 13328 -12268 -12268 12.635 12.645 5.9158 1.8093e+05 2024-05-09 10:23:34,877 INFO [main.py:798]
{rank 0/64} MD step = 303000 step time: 00:00:00.379003 Performance: 36.243 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:23:41,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303000 60600 119.8 963.58 13130 -12167 -12167 12.637 12.649 5.9189 1.81e+05 2024-05-09 10:24:17,717 INFO [main.py:798]
{rank 0/64} MD step = 303100 step time: 00:00:00.361625 Performance: 36.244 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-09 10:24:23,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303100 60620 120.43 1004.3 13200 -12195 -12195 12.64 12.652 5.922 1.8103e+05 2024-05-09 10:25:01,480 INFO [main.py:798]
{rank 0/64} MD step = 303200 step time: 00:00:00.407367 Performance: 36.245 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:25:07,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303200 60640 119.47 845.07 13094 -12249 -12249 12.644 12.657 5.9247 1.811e+05 2024-05-09 10:25:44,919 INFO [main.py:798]
{rank 0/64} MD step = 303300 step time: 00:00:00.372753 Performance: 36.246 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:25:51,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303300 60660 121.01 1039.4 13263 -12224 -12224 12.649 12.66 5.9264 1.8114e+05 2024-05-09 10:26:27,811 INFO [main.py:798]
{rank 0/64} MD step = 303400 step time: 00:00:00.399222 Performance: 36.247 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:26:32,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303400 60680 118.72 816.92 13011 -12194 -12194 12.652 12.664 5.9269 1.8121e+05 2024-05-09 10:27:12,240 INFO [main.py:798]
{rank 0/64} MD step = 303500 step time: 00:00:00.396048 Performance: 36.248 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:27:18,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303500 60700 119.42 811.03 13088 -12277 -12277 12.656 12.667 5.9284 1.8122e+05 2024-05-09 10:27:53,359 INFO [main.py:798]
{rank 0/64} MD step = 303600 step time: 00:00:00.370555 Performance: 36.250 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:27:59,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303600 60720 118.1 865.48 12944 -12078 -12078 12.66 12.672 5.9318 1.813e+05 2024-05-09 10:28:37,958 INFO [main.py:798]
{rank 0/64} MD step = 303700 step time: 00:00:00.436018 Performance: 36.251 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:28:48,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303700 60740 119.87 1102.4 13138 -12035 -12035 12.664 12.676 5.9355 1.8138e+05 2024-05-09 10:29:27,062 INFO [main.py:798]
{rank 0/64} MD step = 303800 step time: 00:00:00.379811 Performance: 36.250 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:29:33,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303800 60760 119.13 908.88 13057 -12148 -12148 12.666 12.681 5.9396 1.8144e+05 2024-05-09 10:30:10,267 INFO [main.py:798]
{rank 0/64} MD step = 303900 step time: 00:00:00.372134 Performance: 36.251 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:30:17,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303900 60780 119.91 821.75 13142 -12320 -12320 12.669 12.686 5.9425 1.8149e+05 2024-05-09 10:30:55,541 INFO [main.py:798]
{rank 0/64} MD step = 304000 step time: 00:00:00.380340 Performance: 36.252 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:31:01,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304000 60800 119.1 954.75 13053 -12098 -12098 12.673 12.69 5.9452 1.8154e+05 2024-05-09 10:31:42,164 INFO [main.py:798]
{rank 0/64} MD step = 304100 step time: 00:00:00.391754 Performance: 36.252 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:31:48,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304100 60820 120.71 1124.2 13230 -12106 -12106 12.678 12.695 5.9479 1.8158e+05 2024-05-09 10:32:27,384 INFO [main.py:798]
{rank 0/64} MD step = 304200 step time: 00:00:00.366282 Performance: 36.253 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:32:33,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304200 60840 119.02 800 13045 -12245 -12245 12.68 12.7 5.952 1.8164e+05 2024-05-09 10:33:10,586 INFO [main.py:798]
{rank 0/64} MD step = 304300 step time: 00:00:00.370768 Performance: 36.254 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:33:16,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304300 60860 121.21 1093.4 13284 -12191 -12191 12.686 12.705 5.9534 1.8165e+05 2024-05-09 10:33:53,971 INFO [main.py:798]
{rank 0/64} MD step = 304400 step time: 00:00:00.389108 Performance: 36.255 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:33:58,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304400 60880 118.28 815.13 12964 -12149 -12149 12.69 12.71 5.9571 1.8172e+05 2024-05-09 10:34:36,756 INFO [main.py:798]
{rank 0/64} MD step = 304500 step time: 00:00:00.369768 Performance: 36.256 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:34:43,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304500 60900 119.78 1101.9 13128 -12026 -12026 12.694 12.716 5.9608 1.8177e+05 2024-05-09 10:35:21,221 INFO [main.py:798]
{rank 0/64} MD step = 304600 step time: 00:00:00.387126 Performance: 36.257 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:35:27,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304600 60920 117.6 864.31 12889 -12025 -12025 12.7 12.721 5.9624 1.8183e+05 2024-05-09 10:36:05,070 INFO [main.py:798]
{rank 0/64} MD step = 304700 step time: 00:00:00.359826 Performance: 36.258 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:36:12,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304700 60940 119.14 991.37 13058 -12066 -12066 12.705 12.725 5.9665 1.8189e+05 2024-05-09 10:36:49,588 INFO [main.py:798]
{rank 0/64} MD step = 304800 step time: 00:00:00.383640 Performance: 36.259 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:36:55,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304800 60960 118.86 841.82 13027 -12185 -12185 12.708 12.729 5.9704 1.8195e+05 2024-05-09 10:37:33,598 INFO [main.py:798]
{rank 0/64} MD step = 304900 step time: 00:00:00.382183 Performance: 36.260 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:37:37,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304900 60980 121.24 1147.6 13288 -12141 -12141 12.712 12.733 5.9707 1.8198e+05 2024-05-09 10:38:16,781 INFO [main.py:798]
{rank 0/64} MD step = 305000 step time: 00:00:00.376811 Performance: 36.261 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:38:25,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305000 61000 120.19 1219.5 13173 -11953 -11953 12.717 12.737 5.9734 1.8207e+05 2024-05-09 10:39:03,054 INFO [main.py:798]
{rank 0/64} MD step = 305100 step time: 00:00:00.399245 Performance: 36.261 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:39:10,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305100 61020 119.95 1141.6 13147 -12005 -12005 12.721 12.739 5.9739 1.8212e+05 2024-05-09 10:39:48,231 INFO [main.py:798]
{rank 0/64} MD step = 305200 step time: 00:00:00.366223 Performance: 36.262 ns/day 0.662 hours/ns 2.098 steps/s 2024-05-09 10:39:55,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305200 61040 119.4 1010 13086 -12076 -12076 12.725 12.743 5.9779 1.8219e+05 2024-05-09 10:40:32,182 INFO [main.py:798]
{rank 0/64} MD step = 305300 step time: 00:00:00.373864 Performance: 36.263 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:40:38,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305300 61060 121.64 1275.2 13331 -12056 -12056 12.73 12.747 5.9809 1.822e+05 2024-05-09 10:41:15,779 INFO [main.py:798]
{rank 0/64} MD step = 305400 step time: 00:00:00.399418 Performance: 36.264 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:41:21,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305400 61080 119.45 946.87 13092 -12145 -12145 12.732 12.752 5.9825 1.8227e+05 2024-05-09 10:42:03,428 INFO [main.py:798]
{rank 0/64} MD step = 305500 step time: 00:00:00.394297 Performance: 36.264 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:42:09,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305500 61100 121.88 1273.8 13358 -12084 -12084 12.738 12.755 5.9848 1.8229e+05 2024-05-09 10:42:45,484 INFO [main.py:798]
{rank 0/64} MD step = 305600 step time: 00:00:00.363780 Performance: 36.265 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:42:50,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305600 61120 121.62 1250.1 13329 -12079 -12079 12.741 12.759 5.9878 1.8236e+05 2024-05-09 10:43:28,968 INFO [main.py:798]
{rank 0/64} MD step = 305700 step time: 00:00:00.363711 Performance: 36.266 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:43:35,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305700 61140 119.56 1197.6 13104 -11907 -11907 12.747 12.763 5.9907 1.8238e+05 2024-05-09 10:44:13,066 INFO [main.py:798]
{rank 0/64} MD step = 305800 step time: 00:00:00.354095 Performance: 36.267 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:44:19,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305800 61160 119.41 963.75 13088 -12124 -12124 12.751 12.767 5.9941 1.8247e+05 2024-05-09 10:44:55,839 INFO [main.py:798]
{rank 0/64} MD step = 305900 step time: 00:00:00.346360 Performance: 36.268 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:45:02,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305900 61180 119.56 961.41 13104 -12143 -12143 12.756 12.771 5.9969 1.8253e+05 2024-05-09 10:45:40,552 INFO [main.py:798]
{rank 0/64} MD step = 306000 step time: 00:00:00.385435 Performance: 36.269 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:45:45,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306000 61200 122.43 1162.1 13418 -12256 -12256 12.759 12.774 5.9976 1.8259e+05 2024-05-09 10:46:24,132 INFO [main.py:798]
{rank 0/64} MD step = 306100 step time: 00:00:00.367538 Performance: 36.270 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:46:30,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306100 61220 121.2 1017.1 13284 -12267 -12267 12.765 12.778 6.0005 1.8265e+05 2024-05-09 10:47:07,641 INFO [main.py:798]
{rank 0/64} MD step = 306200 step time: 00:00:00.398785 Performance: 36.271 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:47:14,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306200 61240 120.68 1022.5 13226 -12204 -12204 12.769 12.784 6.0038 1.8269e+05 2024-05-09 10:47:52,280 INFO [main.py:798]
{rank 0/64} MD step = 306300 step time: 00:00:00.390043 Performance: 36.272 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:47:58,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306300 61260 121.39 1302.4 13304 -12002 -12002 12.773 12.786 6.0051 1.828e+05 2024-05-09 10:48:37,587 INFO [main.py:798]
{rank 0/64} MD step = 306400 step time: 00:00:00.391406 Performance: 36.272 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:48:43,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306400 61280 120.27 1106.3 13181 -12075 -12075 12.777 12.79 6.0077 1.8284e+05 2024-05-09 10:49:19,721 INFO [main.py:798]
{rank 0/64} MD step = 306500 step time: 00:00:00.373621 Performance: 36.274 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:49:27,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306500 61300 118.83 1036.7 13024 -11987 -11987 12.782 12.796 6.0091 1.8286e+05 2024-05-09 10:50:05,000 INFO [main.py:798]
{rank 0/64} MD step = 306600 step time: 00:00:00.400717 Performance: 36.274 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:50:13,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306600 61320 121.81 1369.2 13350 -11981 -11981 12.787 12.799 6.011 1.8293e+05 2024-05-09 10:50:51,019 INFO [main.py:798]
{rank 0/64} MD step = 306700 step time: 00:00:00.394359 Performance: 36.275 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:50:58,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306700 61340 119.08 936.73 13051 -12114 -12114 12.79 12.803 6.0128 1.8299e+05 2024-05-09 10:51:35,680 INFO [main.py:798]
{rank 0/64} MD step = 306800 step time: 00:00:00.397333 Performance: 36.275 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:51:44,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306800 61360 119.28 892.63 13073 -12180 -12180 12.794 12.807 6.0153 1.8304e+05 2024-05-09 10:52:22,547 INFO [main.py:798]
{rank 0/64} MD step = 306900 step time: 00:00:00.396350 Performance: 36.276 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:52:28,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306900 61380 122.61 1409.9 13439 -12029 -12029 12.797 12.812 6.0155 1.831e+05 2024-05-09 10:53:06,481 INFO [main.py:798]
{rank 0/64} MD step = 307000 step time: 00:00:00.398200 Performance: 36.277 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:53:12,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307000 61400 120.67 1149.6 13226 -12076 -12076 12.8 12.818 6.0168 1.8319e+05 2024-05-09 10:53:49,694 INFO [main.py:798]
{rank 0/64} MD step = 307100 step time: 00:00:00.344815 Performance: 36.278 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:53:59,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307100 61420 120.21 1223.7 13176 -11952 -11952 12.805 12.822 6.0183 1.8322e+05 2024-05-09 10:54:35,777 INFO [main.py:798]
{rank 0/64} MD step = 307200 step time: 00:00:00.392530 Performance: 36.278 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:54:42,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307200 61440 119.97 1087.4 13149 -12062 -12062 12.809 12.826 6.0193 1.8327e+05 2024-05-09 10:55:20,825 INFO [main.py:798]
{rank 0/64} MD step = 307300 step time: 00:00:00.372926 Performance: 36.279 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:55:28,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307300 61460 119.39 1034.9 13085 -12050 -12050 12.815 12.831 6.0198 1.8329e+05 2024-05-09 10:56:07,934 INFO [main.py:798]
{rank 0/64} MD step = 307400 step time: 00:00:00.375246 Performance: 36.279 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:56:14,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307400 61480 120.56 1246.6 13214 -11967 -11967 12.819 12.835 6.021 1.8334e+05 2024-05-09 10:56:53,605 INFO [main.py:798]
{rank 0/64} MD step = 307500 step time: 00:00:00.388055 Performance: 36.279 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-09 10:56:59,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307500 61500 120.38 1432.1 13194 -11762 -11762 12.824 12.838 6.0245 1.8343e+05 2024-05-09 10:57:37,135 INFO [main.py:798]
{rank 0/64} MD step = 307600 step time: 00:00:00.396979 Performance: 36.280 ns/day 0.662 hours/ns 2.100 steps/s 2024-05-09 10:57:43,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307600 61520 120.97 1457 13258 -11801 -11801 12.826 12.845 6.0275 1.8348e+05 2024-05-09 10:58:20,646 INFO [main.py:798]
{rank 0/64} MD step = 307700 step time: 00:00:00.386449 Performance: 36.281 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 10:58:27,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307700 61540 119.99 1176.3 13151 -11975 -11975 12.831 12.85 6.0279 1.8353e+05 2024-05-09 10:59:04,930 INFO [main.py:798]
{rank 0/64} MD step = 307800 step time: 00:00:00.405093 Performance: 36.282 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 10:59:11,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307800 61560 118.84 1080.9 13025 -11944 -11944 12.834 12.853 6.0318 1.836e+05 2024-05-09 10:59:49,390 INFO [main.py:798]
{rank 0/64} MD step = 307900 step time: 00:00:00.380189 Performance: 36.283 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 10:59:57,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307900 61580 118.62 780.7 13001 -12221 -12221 12.839 12.857 6.0345 1.8365e+05 2024-05-09 11:00:33,900 INFO [main.py:798]
{rank 0/64} MD step = 308000 step time: 00:00:00.385333 Performance: 36.284 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:00:40,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308000 61600 119.89 1171.5 13141 -11969 -11969 12.844 12.86 6.0379 1.837e+05 2024-05-09 11:01:18,112 INFO [main.py:798]
{rank 0/64} MD step = 308100 step time: 00:00:00.380575 Performance: 36.285 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:01:25,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308100 61620 120.09 1148.2 13162 -12014 -12014 12.848 12.863 6.0421 1.8373e+05 2024-05-09 11:02:04,536 INFO [main.py:798]
{rank 0/64} MD step = 308200 step time: 00:00:00.432700 Performance: 36.285 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:02:10,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308200 61640 118.43 974.77 12980 -12005 -12005 12.853 12.868 6.0448 1.838e+05 2024-05-09 11:02:47,987 INFO [main.py:798]
{rank 0/64} MD step = 308300 step time: 00:00:00.386321 Performance: 36.286 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:02:55,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308300 61660 120.8 1311 13240 -11929 -11929 12.855 12.874 6.0472 1.8385e+05 2024-05-09 11:03:33,560 INFO [main.py:798]
{rank 0/64} MD step = 308400 step time: 00:00:00.405373 Performance: 36.286 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:03:41,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308400 61680 120.95 1223.7 13257 -12033 -12033 12.857 12.878 6.0495 1.839e+05 2024-05-09 11:04:21,664 INFO [main.py:798]
{rank 0/64} MD step = 308500 step time: 00:00:00.414090 Performance: 36.286 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:04:29,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308500 61700 119.67 1194.8 13116 -11921 -11921 12.862 12.881 6.0511 1.8398e+05 2024-05-09 11:05:06,725 INFO [main.py:798]
{rank 0/64} MD step = 308600 step time: 00:00:00.382998 Performance: 36.287 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:05:13,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308600 61720 121.49 1282.1 13315 -12033 -12033 12.865 12.884 6.053 1.8401e+05 2024-05-09 11:05:50,155 INFO [main.py:798]
{rank 0/64} MD step = 308700 step time: 00:00:00.378487 Performance: 36.288 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:05:56,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308700 61740 118.33 964.18 12969 -12005 -12005 12.869 12.889 6.0548 1.8406e+05 2024-05-09 11:06:33,881 INFO [main.py:798]
{rank 0/64} MD step = 308800 step time: 00:00:00.385001 Performance: 36.289 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:06:40,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308800 61760 118.59 953.66 12997 -12043 -12043 12.874 12.894 6.057 1.8409e+05 2024-05-09 11:07:18,214 INFO [main.py:798]
{rank 0/64} MD step = 308900 step time: 00:00:00.371037 Performance: 36.290 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:07:25,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308900 61780 119.73 1081.5 13123 -12041 -12041 12.879 12.899 6.0592 1.8415e+05 2024-05-09 11:08:01,507 INFO [main.py:798]
{rank 0/64} MD step = 309000 step time: 00:00:00.367140 Performance: 36.291 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:08:07,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309000 61800 120.77 1095.3 13236 -12141 -12141 12.884 12.902 6.0609 1.8421e+05 2024-05-09 11:08:46,786 INFO [main.py:798]
{rank 0/64} MD step = 309100 step time: 00:00:00.361173 Performance: 36.291 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:08:53,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309100 61820 120.38 1298.3 13193 -11895 -11895 12.887 12.906 6.0615 1.8428e+05 2024-05-09 11:09:31,664 INFO [main.py:798]
{rank 0/64} MD step = 309200 step time: 00:00:00.371937 Performance: 36.292 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:09:38,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309200 61840 120.74 1131.8 13233 -12101 -12101 12.889 12.912 6.0628 1.8432e+05 2024-05-09 11:10:20,238 INFO [main.py:798]
{rank 0/64} MD step = 309300 step time: 00:00:00.356320 Performance: 36.292 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:10:27,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309300 61860 122.81 1447.9 13460 -12012 -12012 12.893 12.916 6.0642 1.8437e+05 2024-05-09 11:11:04,984 INFO [main.py:798]
{rank 0/64} MD step = 309400 step time: 00:00:00.381651 Performance: 36.292 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:11:10,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309400 61880 118.64 913.22 13003 -12090 -12090 12.899 12.918 6.0628 1.844e+05 2024-05-09 11:11:51,235 INFO [main.py:798]
{rank 0/64} MD step = 309500 step time: 00:00:00.387666 Performance: 36.293 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:11:58,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309500 61900 118.37 985.4 12973 -11988 -11988 12.902 12.922 6.0649 1.8448e+05 2024-05-09 11:12:33,899 INFO [main.py:798]
{rank 0/64} MD step = 309600 step time: 00:00:00.347799 Performance: 36.294 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:12:40,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309600 61920 119.23 895.66 13068 -12172 -12172 12.906 12.927 6.0664 1.8449e+05 2024-05-09 11:13:16,871 INFO [main.py:798]
{rank 0/64} MD step = 309700 step time: 00:00:00.378271 Performance: 36.295 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:13:23,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309700 61940 120.18 1198.2 13172 -11974 -11974 12.91 12.93 6.0651 1.8456e+05 2024-05-09 11:14:00,304 INFO [main.py:798]
{rank 0/64} MD step = 309800 step time: 00:00:00.427565 Performance: 36.296 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-09 11:14:06,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309800 61960 118.91 973.75 13033 -12059 -12059 12.913 12.935 6.0693 1.8462e+05 2024-05-09 11:14:44,329 INFO [main.py:798]
{rank 0/64} MD step = 309900 step time: 00:00:00.377767 Performance: 36.297 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:14:52,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309900 61980 119.37 841.13 13083 -12242 -12242 12.917 12.939 6.0727 1.8467e+05 2024-05-09 11:15:29,064 INFO [main.py:798]
{rank 0/64} MD step = 310000 step time: 00:00:00.411613 Performance: 36.298 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:15:38,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310000 62000 120.56 1041.7 13214 -12172 -12172 12.92 12.942 6.0744 1.8473e+05 2024-05-09 11:16:15,747 INFO [main.py:798]
{rank 0/64} MD step = 310100 step time: 00:00:00.400711 Performance: 36.298 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:16:22,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310100 62020 118.63 826.26 13002 -12176 -12176 12.923 12.947 6.077 1.848e+05 2024-05-09 11:16:59,350 INFO [main.py:798]
{rank 0/64} MD step = 310200 step time: 00:00:00.393277 Performance: 36.299 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:17:05,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310200 62040 119.81 847.49 13131 -12284 -12284 12.928 12.951 6.0789 1.8483e+05 2024-05-09 11:17:45,692 INFO [main.py:798]
{rank 0/64} MD step = 310300 step time: 00:00:00.383128 Performance: 36.299 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:17:54,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310300 62060 119.61 1096.3 13110 -12013 -12013 12.93 12.957 6.0806 1.849e+05 2024-05-09 11:18:31,772 INFO [main.py:798]
{rank 0/64} MD step = 310400 step time: 00:00:00.347391 Performance: 36.300 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:18:39,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310400 62080 122.24 1211.2 13398 -12187 -12187 12.934 12.961 6.0815 1.8493e+05 2024-05-09 11:19:15,444 INFO [main.py:798]
{rank 0/64} MD step = 310500 step time: 00:00:00.377626 Performance: 36.301 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:19:20,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310500 62100 119.8 1007.2 13130 -12123 -12123 12.936 12.965 6.0834 1.8503e+05 2024-05-09 11:19:59,420 INFO [main.py:798]
{rank 0/64} MD step = 310600 step time: 00:00:00.390863 Performance: 36.302 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:20:06,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310600 62120 119.57 826.22 13105 -12279 -12279 12.941 12.969 6.0866 1.8509e+05 2024-05-09 11:20:44,177 INFO [main.py:798]
{rank 0/64} MD step = 310700 step time: 00:00:00.407285 Performance: 36.302 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:20:51,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310700 62140 122.48 1124.4 13424 -12300 -12300 12.948 12.975 6.0872 1.8512e+05 2024-05-09 11:21:28,540 INFO [main.py:798]
{rank 0/64} MD step = 310800 step time: 00:00:00.381241 Performance: 36.303 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:21:34,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310800 62160 121.5 1078.5 13316 -12238 -12238 12.949 12.979 6.0906 1.8519e+05 2024-05-09 11:22:13,052 INFO [main.py:798]
{rank 0/64} MD step = 310900 step time: 00:00:00.419329 Performance: 36.304 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:22:21,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310900 62180 120.36 770.89 13191 -12420 -12420 12.955 12.982 6.0925 1.8526e+05 2024-05-09 11:22:58,530 INFO [main.py:798]
{rank 0/64} MD step = 311000 step time: 00:00:00.380199 Performance: 36.304 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:23:04,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311000 62200 121.82 1087 13352 -12265 -12265 12.959 12.987 6.0967 1.853e+05 2024-05-09 11:23:42,219 INFO [main.py:798]
{rank 0/64} MD step = 311100 step time: 00:00:00.381711 Performance: 36.305 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:23:48,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311100 62220 119.51 547.58 13098 -12551 -12551 12.961 12.991 6.1008 1.8533e+05 2024-05-09 11:24:24,454 INFO [main.py:798]
{rank 0/64} MD step = 311200 step time: 00:00:00.353585 Performance: 36.307 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:24:30,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311200 62240 120.62 916.98 13221 -12304 -12304 12.965 12.995 6.101 1.8542e+05 2024-05-09 11:25:09,558 INFO [main.py:798]
{rank 0/64} MD step = 311300 step time: 00:00:00.397520 Performance: 36.307 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:25:17,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311300 62260 119.98 699.2 13150 -12451 -12451 12.968 12.998 6.1025 1.8545e+05 2024-05-09 11:25:54,969 INFO [main.py:798]
{rank 0/64} MD step = 311400 step time: 00:00:00.410221 Performance: 36.308 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:26:00,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311400 62280 120.26 837.12 13181 -12344 -12344 12.975 13.003 6.1041 1.8552e+05 2024-05-09 11:26:40,294 INFO [main.py:798]
{rank 0/64} MD step = 311500 step time: 00:00:00.392680 Performance: 36.308 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:26:46,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311500 62300 120.31 720.44 13186 -12466 -12466 12.979 13.007 6.1062 1.8559e+05 2024-05-09 11:27:23,506 INFO [main.py:798]
{rank 0/64} MD step = 311600 step time: 00:00:00.392333 Performance: 36.309 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:27:30,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311600 62320 119.74 753.1 13124 -12371 -12371 12.983 13.011 6.1091 1.8567e+05 2024-05-09 11:28:08,105 INFO [main.py:798]
{rank 0/64} MD step = 311700 step time: 00:00:00.367335 Performance: 36.310 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:28:14,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311700 62340 121.47 825.42 13313 -12487 -12487 12.987 13.014 6.1114 1.8572e+05 2024-05-09 11:28:53,092 INFO [main.py:798]
{rank 0/64} MD step = 311800 step time: 00:00:00.356271 Performance: 36.311 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:28:57,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311800 62360 119.63 663.5 13111 -12448 -12448 12.992 13.017 6.1116 1.8578e+05 2024-05-09 11:29:37,112 INFO [main.py:798]
{rank 0/64} MD step = 311900 step time: 00:00:00.364564 Performance: 36.312 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:29:45,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311900 62380 119.85 500.1 13136 -12636 -12636 12.995 13.022 6.1141 1.8583e+05 2024-05-09 11:30:23,530 INFO [main.py:798]
{rank 0/64} MD step = 312000 step time: 00:00:00.375964 Performance: 36.312 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:30:30,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312000 62400 118.77 512.06 13017 -12505 -12505 12.997 13.027 6.1144 1.859e+05 2024-05-09 11:31:08,130 INFO [main.py:798]
{rank 0/64} MD step = 312100 step time: 00:00:00.367151 Performance: 36.313 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:31:14,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312100 62420 117.71 383.67 12901 -12517 -12517 13 13.032 6.1171 1.8596e+05 2024-05-09 11:31:55,533 INFO [main.py:798]
{rank 0/64} MD step = 312200 step time: 00:00:00.380755 Performance: 36.313 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:32:03,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312200 62440 117.87 352.13 12919 -12567 -12567 13.003 13.036 6.12 1.8601e+05 2024-05-09 11:32:41,208 INFO [main.py:798]
{rank 0/64} MD step = 312300 step time: 00:00:00.359844 Performance: 36.313 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:32:50,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312300 62460 120.38 752.77 13193 -12441 -12441 13.007 13.041 6.1218 1.8607e+05 2024-05-09 11:33:27,117 INFO [main.py:798]
{rank 0/64} MD step = 312400 step time: 00:00:00.339830 Performance: 36.314 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-09 11:33:33,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312400 62480 121.57 687.65 13324 -12636 -12636 13.01 13.043 6.123 1.8612e+05 2024-05-09 11:34:11,388 INFO [main.py:798]
{rank 0/64} MD step = 312500 step time: 00:00:00.384667 Performance: 36.314 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:34:18,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312500 62500 119.57 616.17 13106 -12489 -12489 13.012 13.049 6.1246 1.8617e+05 2024-05-09 11:34:56,344 INFO [main.py:798]
{rank 0/64} MD step = 312600 step time: 00:00:00.358486 Performance: 36.315 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:35:03,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312600 62520 118.88 552.16 13030 -12478 -12478 13.016 13.053 6.1266 1.8625e+05 2024-05-09 11:35:40,002 INFO [main.py:798]
{rank 0/64} MD step = 312700 step time: 00:00:00.367931 Performance: 36.316 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:35:49,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312700 62540 119.57 708.96 13105 -12396 -12396 13.021 13.056 6.1299 1.8628e+05 2024-05-09 11:36:25,981 INFO [main.py:798]
{rank 0/64} MD step = 312800 step time: 00:00:00.343699 Performance: 36.316 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:36:32,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312800 62560 119.79 491.25 13129 -12638 -12638 13.025 13.06 6.1313 1.8637e+05 2024-05-09 11:37:10,287 INFO [main.py:798]
{rank 0/64} MD step = 312900 step time: 00:00:00.369050 Performance: 36.317 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:37:17,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312900 62580 122.25 837.09 13398 -12561 -12561 13.028 13.064 6.1338 1.864e+05 2024-05-09 11:37:54,007 INFO [main.py:798]
{rank 0/64} MD step = 313000 step time: 00:00:00.357580 Performance: 36.318 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:37:59,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313000 62600 121.33 975.96 13298 -12322 -12322 13.032 13.066 6.1367 1.8649e+05 2024-05-09 11:38:38,344 INFO [main.py:798]
{rank 0/64} MD step = 313100 step time: 00:00:00.385457 Performance: 36.319 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:38:45,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313100 62620 119.49 752.94 13096 -12343 -12343 13.035 13.07 6.1393 1.8656e+05 2024-05-09 11:39:24,935 INFO [main.py:798]
{rank 0/64} MD step = 313200 step time: 00:00:00.406938 Performance: 36.319 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:39:32,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313200 62640 119.07 703.71 13050 -12346 -12346 13.04 13.073 6.1423 1.8662e+05 2024-05-09 11:40:09,795 INFO [main.py:798]
{rank 0/64} MD step = 313300 step time: 00:00:00.401936 Performance: 36.320 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:40:16,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313300 62660 119.93 1093.4 13144 -12051 -12051 13.042 13.079 6.1439 1.8669e+05 2024-05-09 11:40:54,063 INFO [main.py:798]
{rank 0/64} MD step = 313400 step time: 00:00:00.380136 Performance: 36.321 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:41:02,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313400 62680 118.21 655.14 12956 -12301 -12301 13.044 13.083 6.1451 1.8675e+05 2024-05-09 11:41:38,918 INFO [main.py:798]
{rank 0/64} MD step = 313500 step time: 00:00:00.389902 Performance: 36.321 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:41:47,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313500 62700 119.2 790.88 13064 -12274 -12274 13.048 13.088 6.1478 1.8682e+05 2024-05-09 11:42:22,936 INFO [main.py:798]
{rank 0/64} MD step = 313600 step time: 00:00:00.356100 Performance: 36.322 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:42:29,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313600 62720 118.87 793.85 13028 -12234 -12234 13.052 13.092 6.1495 1.8687e+05 2024-05-09 11:43:06,679 INFO [main.py:798]
{rank 0/64} MD step = 313700 step time: 00:00:00.377838 Performance: 36.323 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:43:15,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313700 62740 119.94 804.62 13145 -12341 -12341 13.055 13.098 6.1537 1.869e+05 2024-05-09 11:43:53,586 INFO [main.py:798]
{rank 0/64} MD step = 313800 step time: 00:00:00.368249 Performance: 36.323 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:44:00,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313800 62760 118.42 647.18 12978 -12331 -12331 13.06 13.103 6.1568 1.8694e+05 2024-05-09 11:44:38,550 INFO [main.py:798]
{rank 0/64} MD step = 313900 step time: 00:00:00.372854 Performance: 36.324 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:44:47,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313900 62780 117.89 850.57 12921 -12071 -12071 13.064 13.11 6.1586 1.8702e+05 2024-05-09 11:45:25,481 INFO [main.py:798]
{rank 0/64} MD step = 314000 step time: 00:00:00.380615 Performance: 36.324 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:45:31,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314000 62800 118.84 710.65 13025 -12314 -12314 13.07 13.114 6.1616 1.8702e+05 2024-05-09 11:46:09,304 INFO [main.py:798]
{rank 0/64} MD step = 314100 step time: 00:00:00.378239 Performance: 36.325 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:46:15,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314100 62820 120.27 918.78 13181 -12263 -12263 13.075 13.117 6.1641 1.871e+05 2024-05-09 11:46:52,880 INFO [main.py:798]
{rank 0/64} MD step = 314200 step time: 00:00:00.379756 Performance: 36.326 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:46:59,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314200 62840 119.6 941 13108 -12167 -12167 13.078 13.122 6.1671 1.8717e+05 2024-05-09 11:47:37,021 INFO [main.py:798]
{rank 0/64} MD step = 314300 step time: 00:00:00.393055 Performance: 36.327 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:47:44,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314300 62860 119.02 892.99 13045 -12152 -12152 13.081 13.126 6.1678 1.8725e+05 2024-05-09 11:48:20,742 INFO [main.py:798]
{rank 0/64} MD step = 314400 step time: 00:00:00.357710 Performance: 36.328 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:48:27,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314400 62880 119.55 848.97 13103 -12254 -12254 13.088 13.13 6.1712 1.8729e+05 2024-05-09 11:49:04,109 INFO [main.py:798]
{rank 0/64} MD step = 314500 step time: 00:00:00.362148 Performance: 36.329 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:49:12,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314500 62900 119.2 796.65 13065 -12268 -12268 13.09 13.134 6.1721 1.8732e+05 2024-05-09 11:49:50,247 INFO [main.py:798]
{rank 0/64} MD step = 314600 step time: 00:00:00.385348 Performance: 36.329 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:49:57,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314600 62920 120.56 812.77 13213 -12400 -12400 13.094 13.139 6.1735 1.8738e+05 2024-05-09 11:50:36,719 INFO [main.py:798]
{rank 0/64} MD step = 314700 step time: 00:00:00.394122 Performance: 36.329 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:50:42,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314700 62940 119.93 933.07 13144 -12211 -12211 13.098 13.143 6.1775 1.8744e+05 2024-05-09 11:51:19,455 INFO [main.py:798]
{rank 0/64} MD step = 314800 step time: 00:00:00.399827 Performance: 36.330 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:51:26,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314800 62960 120.99 892.1 13260 -12368 -12368 13.105 13.147 6.1817 1.875e+05 2024-05-09 11:52:04,232 INFO [main.py:798]
{rank 0/64} MD step = 314900 step time: 00:00:00.410097 Performance: 36.331 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-09 11:52:11,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314900 62980 120.7 893.25 13228 -12335 -12335 13.109 13.149 6.187 1.8759e+05 2024-05-09 11:52:50,174 INFO [main.py:798]
{rank 0/64} MD step = 315000 step time: 00:00:00.392299 Performance: 36.332 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 11:52:56,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315000 63000 120.87 946.76 13248 -12301 -12301 13.114 13.151 6.1878 1.8765e+05 2024-05-09 11:53:32,500 INFO [main.py:798]
{rank 0/64} MD step = 315100 step time: 00:00:00.356393 Performance: 36.333 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 11:53:38,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315100 63020 120.27 838 13182 -12344 -12344 13.12 13.154 6.1882 1.8771e+05 2024-05-09 11:54:16,224 INFO [main.py:798]
{rank 0/64} MD step = 315200 step time: 00:00:00.400140 Performance: 36.334 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 11:54:23,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315200 63040 119.43 788.65 13089 -12301 -12301 13.124 13.159 6.1908 1.8774e+05 2024-05-09 11:55:00,118 INFO [main.py:798]
{rank 0/64} MD step = 315300 step time: 00:00:00.370456 Performance: 36.335 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 11:55:07,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315300 63060 119.83 759.33 13134 -12375 -12375 13.128 13.165 6.193 1.8783e+05 2024-05-09 11:55:55,069 INFO [main.py:798]
{rank 0/64} MD step = 315400 step time: 00:00:00.385113 Performance: 36.333 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 11:56:05,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315400 63080 119.28 779.8 13074 -12294 -12294 13.131 13.168 6.195 1.8791e+05 2024-05-09 11:56:42,940 INFO [main.py:798]
{rank 0/64} MD step = 315500 step time: 00:00:00.367541 Performance: 36.333 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 11:56:50,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315500 63100 119.76 1062.4 13126 -12064 -12064 13.135 13.173 6.1977 1.8798e+05 2024-05-09 11:57:28,419 INFO [main.py:798]
{rank 0/64} MD step = 315600 step time: 00:00:00.359423 Performance: 36.333 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 11:57:36,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315600 63120 117.95 859.05 12928 -12069 -12069 13.141 13.176 6.1987 1.8802e+05 2024-05-09 11:58:14,007 INFO [main.py:798]
{rank 0/64} MD step = 315700 step time: 00:00:00.399087 Performance: 36.334 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 11:58:23,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315700 63140 119.43 890.03 13090 -12200 -12200 13.145 13.178 6.201 1.8807e+05 2024-05-09 11:59:01,144 INFO [main.py:798]
{rank 0/64} MD step = 315800 step time: 00:00:00.370885 Performance: 36.334 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 11:59:09,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315800 63160 119.9 862.16 13142 -12280 -12280 13.148 13.183 6.2048 1.8814e+05 2024-05-09 11:59:47,638 INFO [main.py:798]
{rank 0/64} MD step = 315900 step time: 00:00:00.382851 Performance: 36.334 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 11:59:54,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315900 63180 119.91 846.63 13142 -12295 -12295 13.152 13.19 6.2073 1.8821e+05 2024-05-09 12:00:31,325 INFO [main.py:798]
{rank 0/64} MD step = 316000 step time: 00:00:00.367528 Performance: 36.335 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 12:00:41,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316000 63200 120.83 1084.4 13243 -12158 -12158 13.156 13.193 6.2111 1.8827e+05 2024-05-09 12:01:20,973 INFO [main.py:798]
{rank 0/64} MD step = 316100 step time: 00:00:00.365080 Performance: 36.335 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 12:01:28,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316100 63220 119.96 1016.6 13147 -12131 -12131 13.16 13.196 6.2132 1.8832e+05 2024-05-09 12:02:05,998 INFO [main.py:798]
{rank 0/64} MD step = 316200 step time: 00:00:00.386857 Performance: 36.335 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 12:02:12,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316200 63240 119.02 941.51 13045 -12103 -12103 13.164 13.2 6.2181 1.8839e+05 2024-05-09 12:02:50,775 INFO [main.py:798]
{rank 0/64} MD step = 316300 step time: 00:00:00.371143 Performance: 36.336 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 12:03:00,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316300 63260 120.24 1205.2 13178 -11973 -11973 13.167 13.205 6.2214 1.8842e+05 2024-05-09 12:03:37,950 INFO [main.py:798]
{rank 0/64} MD step = 316400 step time: 00:00:00.379835 Performance: 36.336 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-09 12:03:42,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316400 63280 118.64 900.7 13004 -12103 -12103 13.17 13.207 6.2244 1.8847e+05 2024-05-09 12:04:22,608 INFO [main.py:798]
{rank 0/64} MD step = 316500 step time: 00:00:00.381254 Performance: 36.337 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:04:29,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316500 63300 118.49 897.58 12987 -12090 -12090 13.174 13.211 6.2263 1.8855e+05 2024-05-09 12:05:06,992 INFO [main.py:798]
{rank 0/64} MD step = 316600 step time: 00:00:00.370118 Performance: 36.337 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:05:13,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316600 63320 119.72 929.85 13122 -12192 -12192 13.179 13.216 6.2302 1.8861e+05 2024-05-09 12:05:54,138 INFO [main.py:798]
{rank 0/64} MD step = 316700 step time: 00:00:00.391171 Performance: 36.337 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:06:00,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316700 63340 120.2 1019.6 13174 -12154 -12154 13.181 13.219 6.2314 1.8865e+05 2024-05-09 12:06:37,828 INFO [main.py:798]
{rank 0/64} MD step = 316800 step time: 00:00:00.364961 Performance: 36.338 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:06:44,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316800 63360 119.3 942.58 13075 -12132 -12132 13.185 13.223 6.234 1.8871e+05 2024-05-09 12:07:22,512 INFO [main.py:798]
{rank 0/64} MD step = 316900 step time: 00:00:00.406766 Performance: 36.339 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:07:30,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316900 63380 119.03 771.29 13046 -12274 -12274 13.189 13.229 6.2368 1.8877e+05 2024-05-09 12:08:08,403 INFO [main.py:798]
{rank 0/64} MD step = 317000 step time: 00:00:00.379684 Performance: 36.339 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:08:15,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317000 63400 120.48 1113.5 13205 -12092 -12092 13.194 13.233 6.2376 1.8887e+05 2024-05-09 12:08:52,816 INFO [main.py:798]
{rank 0/64} MD step = 317100 step time: 00:00:00.375747 Performance: 36.340 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:08:57,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317100 63420 119.14 770.44 13058 -12288 -12288 13.198 13.238 6.2386 1.8888e+05 2024-05-09 12:09:36,613 INFO [main.py:798]
{rank 0/64} MD step = 317200 step time: 00:00:00.371400 Performance: 36.341 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:09:42,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317200 63440 119.58 1031.9 13106 -12074 -12074 13.202 13.243 6.2406 1.8894e+05 2024-05-09 12:10:19,997 INFO [main.py:798]
{rank 0/64} MD step = 317300 step time: 00:00:00.360814 Performance: 36.342 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:10:26,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317300 63460 119 796.63 13043 -12246 -12246 13.205 13.245 6.2416 1.8901e+05 2024-05-09 12:11:05,955 INFO [main.py:798]
{rank 0/64} MD step = 317400 step time: 00:00:00.363994 Performance: 36.343 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:11:12,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317400 63480 118.72 634.92 13012 -12377 -12377 13.209 13.248 6.2423 1.8907e+05 2024-05-09 12:11:49,626 INFO [main.py:798]
{rank 0/64} MD step = 317500 step time: 00:00:00.362993 Performance: 36.343 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:11:58,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317500 63500 121.3 1041.5 13295 -12253 -12253 13.214 13.251 6.2463 1.8911e+05 2024-05-09 12:12:39,518 INFO [main.py:798]
{rank 0/64} MD step = 317600 step time: 00:00:00.363802 Performance: 36.343 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:12:48,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317600 63520 119.27 652.17 13073 -12420 -12420 13.218 13.253 6.2477 1.8915e+05 2024-05-09 12:13:25,458 INFO [main.py:798]
{rank 0/64} MD step = 317700 step time: 00:00:00.384281 Performance: 36.343 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:13:31,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317700 63540 119.99 882.55 13151 -12268 -12268 13.223 13.259 6.2481 1.8922e+05 2024-05-09 12:14:08,823 INFO [main.py:798]
{rank 0/64} MD step = 317800 step time: 00:00:00.361208 Performance: 36.344 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:14:16,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317800 63560 119.79 1017.1 13130 -12112 -12112 13.226 13.264 6.2503 1.8928e+05 2024-05-09 12:14:53,738 INFO [main.py:798]
{rank 0/64} MD step = 317900 step time: 00:00:00.362072 Performance: 36.345 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:15:00,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317900 63580 119.55 886.37 13102 -12216 -12216 13.23 13.268 6.2529 1.8932e+05 2024-05-09 12:15:38,120 INFO [main.py:798]
{rank 0/64} MD step = 318000 step time: 00:00:00.371127 Performance: 36.346 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:15:45,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318000 63600 118.98 830.45 13040 -12210 -12210 13.235 13.273 6.255 1.8938e+05 2024-05-09 12:16:23,422 INFO [main.py:798]
{rank 0/64} MD step = 318100 step time: 00:00:00.356019 Performance: 36.346 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:16:32,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318100 63620 120.59 1029.5 13217 -12188 -12188 13.239 13.277 6.2574 1.894e+05 2024-05-09 12:17:09,646 INFO [main.py:798]
{rank 0/64} MD step = 318200 step time: 00:00:00.362668 Performance: 36.347 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:17:14,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318200 63640 120.07 989.92 13160 -12170 -12170 13.241 13.281 6.2576 1.8948e+05 2024-05-09 12:17:54,346 INFO [main.py:798]
{rank 0/64} MD step = 318300 step time: 00:00:00.397461 Performance: 36.347 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:18:01,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318300 63660 121.48 1083.6 13314 -12231 -12231 13.245 13.286 6.2596 1.8954e+05 2024-05-09 12:18:38,830 INFO [main.py:798]
{rank 0/64} MD step = 318400 step time: 00:00:00.375642 Performance: 36.348 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:18:45,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318400 63680 119.01 640.96 13044 -12403 -12403 13.249 13.289 6.2609 1.8953e+05 2024-05-09 12:19:24,729 INFO [main.py:798]
{rank 0/64} MD step = 318500 step time: 00:00:00.360533 Performance: 36.348 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:19:39,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318500 63700 119.31 763.27 13077 -12314 -12314 13.252 13.294 6.2634 1.896e+05 2024-05-09 12:20:18,309 INFO [main.py:798]
{rank 0/64} MD step = 318600 step time: 00:00:00.375742 Performance: 36.347 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:20:30,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318600 63720 120.16 971.55 13170 -12198 -12198 13.258 13.297 6.2631 1.8966e+05 2024-05-09 12:21:08,875 INFO [main.py:798]
{rank 0/64} MD step = 318700 step time: 00:00:00.332012 Performance: 36.346 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:21:17,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318700 63740 119.49 993.11 13096 -12103 -12103 13.263 13.3 6.2667 1.8975e+05 2024-05-09 12:21:55,464 INFO [main.py:798]
{rank 0/64} MD step = 318800 step time: 00:00:00.354530 Performance: 36.346 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:22:02,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318800 63760 121.02 1141.3 13264 -12123 -12123 13.268 13.305 6.2706 1.8979e+05 2024-05-09 12:22:40,561 INFO [main.py:798]
{rank 0/64} MD step = 318900 step time: 00:00:00.351015 Performance: 36.347 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:22:51,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318900 63780 120.43 1137.4 13199 -12062 -12062 13.271 13.309 6.2711 1.8987e+05 2024-05-09 12:23:28,613 INFO [main.py:798]
{rank 0/64} MD step = 319000 step time: 00:00:00.372063 Performance: 36.347 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:23:35,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319000 63800 120.7 941.6 13228 -12287 -12287 13.276 13.314 6.2716 1.8991e+05 2024-05-09 12:24:14,018 INFO [main.py:798]
{rank 0/64} MD step = 319100 step time: 00:00:00.366231 Performance: 36.347 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:24:24,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319100 63820 119.98 708.96 13150 -12441 -12441 13.279 13.319 6.2741 1.8996e+05 2024-05-09 12:25:01,639 INFO [main.py:798]
{rank 0/64} MD step = 319200 step time: 00:00:00.374702 Performance: 36.347 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:25:07,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319200 63840 120.02 650.24 13155 -12505 -12505 13.284 13.322 6.276 1.9001e+05 2024-05-09 12:25:45,197 INFO [main.py:798]
{rank 0/64} MD step = 319300 step time: 00:00:00.373499 Performance: 36.348 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-09 12:25:52,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319300 63860 119.65 630.43 13113 -12483 -12483 13.287 13.327 6.2785 1.9009e+05 2024-05-09 12:26:29,500 INFO [main.py:798]
{rank 0/64} MD step = 319400 step time: 00:00:00.373092 Performance: 36.349 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:26:36,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319400 63880 119.73 754.61 13123 -12368 -12368 13.292 13.33 6.2807 1.9012e+05 2024-05-09 12:27:13,675 INFO [main.py:798]
{rank 0/64} MD step = 319500 step time: 00:00:00.339841 Performance: 36.350 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:27:19,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319500 63900 118.56 605.92 12994 -12388 -12388 13.294 13.334 6.2811 1.9019e+05 2024-05-09 12:27:58,301 INFO [main.py:798]
{rank 0/64} MD step = 319600 step time: 00:00:00.357691 Performance: 36.351 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:28:04,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319600 63920 120.48 918.99 13204 -12285 -12285 13.299 13.337 6.2804 1.9029e+05 2024-05-09 12:28:43,514 INFO [main.py:798]
{rank 0/64} MD step = 319700 step time: 00:00:00.360740 Performance: 36.351 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:28:50,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319700 63940 119.97 677.38 13149 -12471 -12471 13.304 13.344 6.2821 1.9032e+05 2024-05-09 12:29:27,713 INFO [main.py:798]
{rank 0/64} MD step = 319800 step time: 00:00:00.372619 Performance: 36.352 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:29:34,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319800 63960 120.99 1021.3 13260 -12239 -12239 13.309 13.347 6.2831 1.9042e+05 2024-05-09 12:30:12,665 INFO [main.py:798]
{rank 0/64} MD step = 319900 step time: 00:00:00.371020 Performance: 36.353 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:30:20,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319900 63980 120.16 859.78 13169 -12310 -12310 13.312 13.352 6.2846 1.9045e+05 2024-05-09 12:30:57,652 INFO [main.py:798]
{rank 0/64} MD step = 320000 step time: 00:00:00.360207 Performance: 36.353 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:31:03,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320000 64000 119.08 860.16 13051 -12191 -12191 13.316 13.355 6.2857 1.9049e+05 2024-05-09 12:31:40,685 INFO [main.py:798]
{rank 0/64} MD step = 320100 step time: 00:00:00.379497 Performance: 36.354 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:31:47,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320100 64020 120.78 865.31 13237 -12372 -12372 13.32 13.359 6.289 1.9053e+05 2024-05-09 12:32:25,165 INFO [main.py:798]
{rank 0/64} MD step = 320200 step time: 00:00:00.363685 Performance: 36.355 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:32:34,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320200 64040 120.68 986.79 13227 -12240 -12240 13.324 13.363 6.2912 1.9058e+05 2024-05-09 12:33:11,394 INFO [main.py:798]
{rank 0/64} MD step = 320300 step time: 00:00:00.355945 Performance: 36.355 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:33:16,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320300 64060 119.15 754.81 13059 -12304 -12304 13.329 13.367 6.2936 1.9065e+05 2024-05-09 12:33:54,528 INFO [main.py:798]
{rank 0/64} MD step = 320400 step time: 00:00:00.351336 Performance: 36.356 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:34:05,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320400 64080 119.74 799.76 13124 -12324 -12324 13.334 13.373 6.2936 1.9071e+05 2024-05-09 12:34:47,927 INFO [main.py:798]
{rank 0/64} MD step = 320500 step time: 00:00:00.321412 Performance: 36.355 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:34:56,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320500 64100 118.88 799.43 13029 -12230 -12230 13.337 13.377 6.295 1.9077e+05 2024-05-09 12:35:33,296 INFO [main.py:798]
{rank 0/64} MD step = 320600 step time: 00:00:00.362699 Performance: 36.355 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:35:41,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320600 64120 119.46 784.16 13093 -12309 -12309 13.34 13.379 6.2979 1.9079e+05 2024-05-09 12:36:19,681 INFO [main.py:798]
{rank 0/64} MD step = 320700 step time: 00:00:00.371026 Performance: 36.356 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:36:26,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320700 64140 120.62 858.51 13220 -12361 -12361 13.344 13.382 6.3003 1.9086e+05 2024-05-09 12:37:03,492 INFO [main.py:798]
{rank 0/64} MD step = 320800 step time: 00:00:00.368519 Performance: 36.357 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:37:10,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320800 64160 119.25 630.95 13070 -12439 -12439 13.348 13.387 6.3022 1.9094e+05 2024-05-09 12:37:48,564 INFO [main.py:798]
{rank 0/64} MD step = 320900 step time: 00:00:00.338037 Performance: 36.357 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:37:56,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320900 64180 118.65 572.65 13004 -12431 -12431 13.352 13.392 6.3036 1.9101e+05 2024-05-09 12:38:38,556 INFO [main.py:798]
{rank 0/64} MD step = 321000 step time: 00:00:00.422819 Performance: 36.357 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:38:43,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321000 64200 120.34 920.6 13189 -12269 -12269 13.356 13.396 6.3073 1.9109e+05 2024-05-09 12:39:21,073 INFO [main.py:798]
{rank 0/64} MD step = 321100 step time: 00:00:00.353633 Performance: 36.358 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:39:28,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321100 64220 119.33 638.64 13079 -12440 -12440 13.36 13.4 6.3108 1.9114e+05 2024-05-09 12:40:07,252 INFO [main.py:798]
{rank 0/64} MD step = 321200 step time: 00:00:00.415824 Performance: 36.358 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:40:16,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321200 64240 119.3 740.26 13076 -12336 -12336 13.362 13.406 6.3125 1.9119e+05 2024-05-09 12:40:54,181 INFO [main.py:798]
{rank 0/64} MD step = 321300 step time: 00:00:00.392510 Performance: 36.358 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:41:01,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321300 64260 120.55 893.78 13212 -12319 -12319 13.367 13.414 6.3126 1.9124e+05 2024-05-09 12:41:42,604 INFO [main.py:798]
{rank 0/64} MD step = 321400 step time: 00:00:00.408975 Performance: 36.358 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:41:50,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321400 64280 118.94 529.6 13036 -12506 -12506 13.372 13.418 6.3138 1.9128e+05 2024-05-09 12:42:28,507 INFO [main.py:798]
{rank 0/64} MD step = 321500 step time: 00:00:00.402360 Performance: 36.358 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:42:39,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321500 64300 120.47 803.58 13203 -12400 -12400 13.378 13.421 6.3165 1.9136e+05 2024-05-09 12:43:17,205 INFO [main.py:798]
{rank 0/64} MD step = 321600 step time: 00:00:00.387029 Performance: 36.358 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:43:24,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321600 64320 119.5 614.13 13097 -12483 -12483 13.381 13.424 6.3176 1.9142e+05 2024-05-09 12:44:03,096 INFO [main.py:798]
{rank 0/64} MD step = 321700 step time: 00:00:00.392967 Performance: 36.359 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:44:11,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321700 64340 121.55 955.79 13322 -12367 -12367 13.385 13.429 6.3198 1.915e+05 2024-05-09 12:44:49,288 INFO [main.py:798]
{rank 0/64} MD step = 321800 step time: 00:00:00.372663 Performance: 36.359 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:44:56,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321800 64360 119.88 718.88 13139 -12420 -12420 13.389 13.433 6.3212 1.9157e+05 2024-05-09 12:45:32,844 INFO [main.py:798]
{rank 0/64} MD step = 321900 step time: 00:00:00.379114 Performance: 36.360 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:45:41,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321900 64380 119.25 733.62 13070 -12337 -12337 13.394 13.436 6.3228 1.9162e+05 2024-05-09 12:46:18,208 INFO [main.py:798]
{rank 0/64} MD step = 322000 step time: 00:00:00.353726 Performance: 36.360 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:46:25,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322000 64400 122.09 1018.7 13381 -12362 -12362 13.399 13.441 6.3259 1.9165e+05 2024-05-09 12:47:04,445 INFO [main.py:798]
{rank 0/64} MD step = 322100 step time: 00:00:00.361815 Performance: 36.361 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:47:12,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322100 64420 120.08 615.65 13161 -12545 -12545 13.403 13.445 6.329 1.917e+05 2024-05-09 12:47:51,630 INFO [main.py:798]
{rank 0/64} MD step = 322200 step time: 00:00:00.343569 Performance: 36.361 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:47:59,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322200 64440 119.24 632.8 13069 -12436 -12436 13.408 13.446 6.3298 1.9177e+05 2024-05-09 12:48:36,679 INFO [main.py:798]
{rank 0/64} MD step = 322300 step time: 00:00:00.366933 Performance: 36.361 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:48:44,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322300 64460 119.66 655.59 13115 -12459 -12459 13.411 13.45 6.3309 1.9182e+05 2024-05-09 12:49:23,072 INFO [main.py:798]
{rank 0/64} MD step = 322400 step time: 00:00:00.355095 Performance: 36.362 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:49:30,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322400 64480 118.28 523.52 12964 -12440 -12440 13.417 13.453 6.3342 1.919e+05 2024-05-09 12:50:08,176 INFO [main.py:798]
{rank 0/64} MD step = 322500 step time: 00:00:00.385070 Performance: 36.362 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:50:14,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322500 64500 119.95 655.92 13146 -12490 -12490 13.422 13.46 6.3351 1.9195e+05 2024-05-09 12:50:53,013 INFO [main.py:798]
{rank 0/64} MD step = 322600 step time: 00:00:00.399138 Performance: 36.363 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:50:59,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322600 64520 121.63 867.48 13330 -12463 -12463 13.426 13.462 6.3377 1.9201e+05 2024-05-09 12:51:35,182 INFO [main.py:798]
{rank 0/64} MD step = 322700 step time: 00:00:00.389184 Performance: 36.364 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:51:49,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322700 64540 120.98 798.94 13259 -12460 -12460 13.431 13.468 6.341 1.9205e+05 2024-05-09 12:52:27,489 INFO [main.py:798]
{rank 0/64} MD step = 322800 step time: 00:00:00.352604 Performance: 36.363 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:52:33,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322800 64560 119.72 572.65 13121 -12549 -12549 13.434 13.473 6.3429 1.9212e+05 2024-05-09 12:53:12,475 INFO [main.py:798]
{rank 0/64} MD step = 322900 step time: 00:00:00.385438 Performance: 36.364 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:53:24,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322900 64580 119.7 407.4 13119 -12712 -12712 13.438 13.474 6.3444 1.9217e+05 2024-05-09 12:54:01,746 INFO [main.py:798]
{rank 0/64} MD step = 323000 step time: 00:00:00.389007 Performance: 36.363 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:54:08,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323000 64600 120.54 626.29 13212 -12586 -12586 13.442 13.479 6.347 1.9226e+05 2024-05-09 12:54:46,214 INFO [main.py:798]
{rank 0/64} MD step = 323100 step time: 00:00:00.367941 Performance: 36.364 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:54:52,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323100 64620 119.52 391.05 13099 -12708 -12708 13.446 13.483 6.3484 1.9232e+05 2024-05-09 12:55:29,449 INFO [main.py:798]
{rank 0/64} MD step = 323200 step time: 00:00:00.394152 Performance: 36.365 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:55:41,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323200 64640 119.32 410.38 13077 -12667 -12667 13.451 13.488 6.3502 1.9237e+05 2024-05-09 12:56:25,282 INFO [main.py:798]
{rank 0/64} MD step = 323300 step time: 00:00:00.363520 Performance: 36.363 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:56:32,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323300 64660 119.03 330.17 13046 -12716 -12716 13.452 13.492 6.3514 1.9243e+05 2024-05-09 12:57:09,876 INFO [main.py:798]
{rank 0/64} MD step = 323400 step time: 00:00:00.358048 Performance: 36.364 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:57:16,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323400 64680 118.49 477.23 12986 -12509 -12509 13.456 13.497 6.3532 1.9251e+05 2024-05-09 12:57:55,690 INFO [main.py:798]
{rank 0/64} MD step = 323500 step time: 00:00:00.389247 Performance: 36.364 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:58:04,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323500 64700 118.43 362.13 12981 -12618 -12618 13.46 13.5 6.3535 1.9256e+05 2024-05-09 12:58:40,637 INFO [main.py:798]
{rank 0/64} MD step = 323600 step time: 00:00:00.362613 Performance: 36.365 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:58:49,115 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323600 64720 120.27 659.15 13182 -12523 -12523 13.465 13.505 6.3543 1.9259e+05 2024-05-09 12:59:26,817 INFO [main.py:798]
{rank 0/64} MD step = 323700 step time: 00:00:00.356288 Performance: 36.365 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 12:59:33,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323700 64740 121.26 848.73 13290 -12441 -12441 13.468 13.51 6.3578 1.9266e+05 2024-05-09 13:00:17,175 INFO [main.py:798]
{rank 0/64} MD step = 323800 step time: 00:00:00.396661 Performance: 36.364 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 13:00:26,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323800 64760 121.76 870.36 13345 -12474 -12474 13.474 13.514 6.3602 1.9273e+05 2024-05-09 13:01:05,143 INFO [main.py:798]
{rank 0/64} MD step = 323900 step time: 00:00:00.388944 Performance: 36.364 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 13:01:13,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323900 64780 119.52 719.36 13100 -12380 -12380 13.477 13.518 6.3602 1.9277e+05 2024-05-09 13:01:52,282 INFO [main.py:798]
{rank 0/64} MD step = 324000 step time: 00:00:00.359177 Performance: 36.364 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 13:02:00,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324000 64800 122.06 873.01 13378 -12505 -12505 13.482 13.523 6.362 1.9284e+05 2024-05-09 13:02:38,177 INFO [main.py:798]
{rank 0/64} MD step = 324100 step time: 00:00:00.389095 Performance: 36.365 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 13:02:44,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324100 64820 120.68 537.86 13226 -12688 -12688 13.487 13.525 6.3637 1.9291e+05 2024-05-09 13:03:23,562 INFO [main.py:798]
{rank 0/64} MD step = 324200 step time: 00:00:00.383886 Performance: 36.365 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 13:03:34,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324200 64840 118.75 457.36 13015 -12557 -12557 13.491 13.529 6.3668 1.9298e+05 2024-05-09 13:04:09,869 INFO [main.py:798]
{rank 0/64} MD step = 324300 step time: 00:00:00.338714 Performance: 36.365 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-09 13:04:16,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324300 64860 118.96 402.94 13039 -12636 -12636 13.493 13.532 6.3705 1.9303e+05 2024-05-09 13:04:54,519 INFO [main.py:798]
{rank 0/64} MD step = 324400 step time: 00:00:00.348098 Performance: 36.366 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:05:01,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324400 64880 119.8 257.47 13130 -12872 -12872 13.498 13.537 6.3747 1.9309e+05 2024-05-09 13:05:40,147 INFO [main.py:798]
{rank 0/64} MD step = 324500 step time: 00:00:00.357304 Performance: 36.366 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:05:48,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324500 64900 120.62 737.87 13221 -12483 -12483 13.5 13.542 6.3758 1.9318e+05 2024-05-09 13:06:30,164 INFO [main.py:798]
{rank 0/64} MD step = 324600 step time: 00:00:00.375891 Performance: 36.366 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:06:36,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324600 64920 120.04 797.97 13156 -12358 -12358 13.503 13.546 6.379 1.9326e+05 2024-05-09 13:07:14,443 INFO [main.py:798]
{rank 0/64} MD step = 324700 step time: 00:00:00.392684 Performance: 36.367 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:07:21,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324700 64940 122.36 1068.7 13411 -12342 -12342 13.507 13.549 6.3788 1.9331e+05 2024-05-09 13:08:01,037 INFO [main.py:798]
{rank 0/64} MD step = 324800 step time: 00:00:00.377933 Performance: 36.367 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:08:08,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324800 64960 119.67 605.25 13116 -12511 -12511 13.51 13.554 6.3808 1.9336e+05 2024-05-09 13:08:43,684 INFO [main.py:798]
{rank 0/64} MD step = 324900 step time: 00:00:00.333270 Performance: 36.368 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:08:54,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324900 64980 118.95 664.47 13037 -12372 -12372 13.512 13.559 6.3823 1.9339e+05 2024-05-09 13:09:32,055 INFO [main.py:798]
{rank 0/64} MD step = 325000 step time: 00:00:00.381234 Performance: 36.368 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:09:37,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325000 65000 120.91 876.3 13252 -12376 -12376 13.515 13.561 6.3847 1.9346e+05 2024-05-09 13:10:15,452 INFO [main.py:798]
{rank 0/64} MD step = 325100 step time: 00:00:00.368763 Performance: 36.369 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:10:22,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325100 65020 119.69 889.43 13118 -12228 -12228 13.52 13.568 6.3875 1.9353e+05 2024-05-09 13:10:59,306 INFO [main.py:798]
{rank 0/64} MD step = 325200 step time: 00:00:00.382808 Performance: 36.370 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:11:05,459 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325200 65040 119.62 735.2 13111 -12375 -12375 13.523 13.571 6.3893 1.9356e+05 2024-05-09 13:11:43,380 INFO [main.py:798]
{rank 0/64} MD step = 325300 step time: 00:00:00.375217 Performance: 36.370 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:11:48,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325300 65060 119.66 700.24 13114 -12414 -12414 13.529 13.576 6.3926 1.9363e+05 2024-05-09 13:12:27,364 INFO [main.py:798]
{rank 0/64} MD step = 325400 step time: 00:00:00.350481 Performance: 36.371 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:12:38,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325400 65080 119.61 854.93 13109 -12255 -12255 13.533 13.58 6.3945 1.9367e+05 2024-05-09 13:13:15,614 INFO [main.py:798]
{rank 0/64} MD step = 325500 step time: 00:00:00.386726 Performance: 36.371 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:13:20,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325500 65100 119.98 831.18 13150 -12319 -12319 13.535 13.585 6.3975 1.9376e+05 2024-05-09 13:13:59,373 INFO [main.py:798]
{rank 0/64} MD step = 325600 step time: 00:00:00.380207 Performance: 36.372 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:14:05,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325600 65120 118.98 928.23 13041 -12112 -12112 13.537 13.588 6.3975 1.9382e+05 2024-05-09 13:14:43,132 INFO [main.py:798]
{rank 0/64} MD step = 325700 step time: 00:00:00.385370 Performance: 36.373 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:14:49,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325700 65140 121.06 1077.9 13268 -12190 -12190 13.542 13.592 6.3979 1.9385e+05 2024-05-09 13:15:26,993 INFO [main.py:798]
{rank 0/64} MD step = 325800 step time: 00:00:00.404625 Performance: 36.374 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:15:31,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325800 65160 117.86 781.01 12918 -12137 -12137 13.546 13.599 6.4004 1.9395e+05 2024-05-09 13:16:17,201 INFO [main.py:798]
{rank 0/64} MD step = 325900 step time: 00:00:00.406192 Performance: 36.373 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:16:23,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325900 65180 120.2 973.08 13174 -12201 -12201 13.552 13.603 6.4026 1.9399e+05 2024-05-09 13:17:01,054 INFO [main.py:798]
{rank 0/64} MD step = 326000 step time: 00:00:00.384981 Performance: 36.374 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:17:08,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326000 65200 120.27 987.24 13181 -12194 -12194 13.555 13.604 6.4045 1.9405e+05 2024-05-09 13:17:45,242 INFO [main.py:798]
{rank 0/64} MD step = 326100 step time: 00:00:00.373362 Performance: 36.375 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:17:54,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326100 65220 118.86 859.28 13027 -12168 -12168 13.559 13.61 6.4062 1.9409e+05 2024-05-09 13:18:33,392 INFO [main.py:798]
{rank 0/64} MD step = 326200 step time: 00:00:00.420193 Performance: 36.375 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:18:40,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326200 65240 120.53 1088.8 13210 -12122 -12122 13.564 13.615 6.4077 1.941e+05 2024-05-09 13:19:17,962 INFO [main.py:798]
{rank 0/64} MD step = 326300 step time: 00:00:00.397782 Performance: 36.375 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:19:24,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326300 65260 121.33 1108.2 13298 -12190 -12190 13.568 13.619 6.4098 1.9415e+05 2024-05-09 13:20:01,086 INFO [main.py:798]
{rank 0/64} MD step = 326400 step time: 00:00:00.396018 Performance: 36.376 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:20:07,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326400 65280 120.6 1168.5 13217 -12049 -12049 13.573 13.625 6.4143 1.942e+05 2024-05-09 13:20:43,406 INFO [main.py:798]
{rank 0/64} MD step = 326500 step time: 00:00:00.380322 Performance: 36.378 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:20:50,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326500 65300 119.31 940.54 13076 -12136 -12136 13.577 13.63 6.4155 1.9427e+05 2024-05-09 13:21:26,991 INFO [main.py:798]
{rank 0/64} MD step = 326600 step time: 00:00:00.407012 Performance: 36.378 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:21:35,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326600 65320 119.93 993.39 13145 -12151 -12151 13.58 13.636 6.4162 1.9432e+05 2024-05-09 13:22:17,648 INFO [main.py:798]
{rank 0/64} MD step = 326700 step time: 00:00:00.408282 Performance: 36.378 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:22:25,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326700 65340 121.48 1256.3 13315 -12058 -12058 13.583 13.639 6.4177 1.9439e+05 2024-05-09 13:23:01,155 INFO [main.py:798]
{rank 0/64} MD step = 326800 step time: 00:00:00.372488 Performance: 36.379 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:23:07,527 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326800 65360 120.26 1109.6 13180 -12071 -12071 13.588 13.644 6.4194 1.9445e+05 2024-05-09 13:23:47,028 INFO [main.py:798]
{rank 0/64} MD step = 326900 step time: 00:00:00.372730 Performance: 36.379 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:23:54,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326900 65380 121.05 1131.8 13268 -12136 -12136 13.594 13.645 6.4224 1.9448e+05 2024-05-09 13:24:31,503 INFO [main.py:798]
{rank 0/64} MD step = 327000 step time: 00:00:00.359480 Performance: 36.380 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:24:37,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327000 65400 119.31 916.9 13076 -12159 -12159 13.597 13.647 6.4252 1.9451e+05 2024-05-09 13:25:16,494 INFO [main.py:798]
{rank 0/64} MD step = 327100 step time: 00:00:00.356477 Performance: 36.380 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:25:22,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327100 65420 120.45 944.58 13201 -12257 -12257 13.6 13.653 6.4277 1.9456e+05 2024-05-09 13:26:00,009 INFO [main.py:798]
{rank 0/64} MD step = 327200 step time: 00:00:00.336088 Performance: 36.381 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:26:07,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327200 65440 119.11 771.1 13055 -12284 -12284 13.602 13.656 6.4316 1.9464e+05 2024-05-09 13:26:44,550 INFO [main.py:798]
{rank 0/64} MD step = 327300 step time: 00:00:00.355103 Performance: 36.382 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:26:51,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327300 65460 119.51 966.49 13098 -12132 -12132 13.606 13.659 6.4343 1.9468e+05 2024-05-09 13:27:32,975 INFO [main.py:798]
{rank 0/64} MD step = 327400 step time: 00:00:00.336114 Performance: 36.382 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:27:36,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327400 65480 121.03 1031.2 13266 -12234 -12234 13.611 13.662 6.4357 1.9474e+05 2024-05-09 13:28:16,586 INFO [main.py:798]
{rank 0/64} MD step = 327500 step time: 00:00:00.380809 Performance: 36.383 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:28:24,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327500 65500 120.52 1031.8 13209 -12177 -12177 13.615 13.667 6.4379 1.948e+05 2024-05-09 13:29:03,346 INFO [main.py:798]
{rank 0/64} MD step = 327600 step time: 00:00:00.339824 Performance: 36.383 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-09 13:29:11,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327600 65520 121.53 1206.1 13320 -12113 -12113 13.619 13.67 6.4406 1.9484e+05 2024-05-09 13:29:49,168 INFO [main.py:798]
{rank 0/64} MD step = 327700 step time: 00:00:00.356897 Performance: 36.383 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:29:55,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327700 65540 122.1 1222.6 13382 -12159 -12159 13.623 13.674 6.4424 1.9487e+05 2024-05-09 13:30:31,968 INFO [main.py:798]
{rank 0/64} MD step = 327800 step time: 00:00:00.355115 Performance: 36.384 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:30:39,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327800 65560 120.97 1172.5 13259 -12086 -12086 13.629 13.679 6.4453 1.9492e+05 2024-05-09 13:31:17,155 INFO [main.py:798]
{rank 0/64} MD step = 327900 step time: 00:00:00.352919 Performance: 36.385 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:31:32,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327900 65580 121.22 1254.7 13286 -12031 -12031 13.632 13.683 6.4471 1.9498e+05 2024-05-09 13:32:10,159 INFO [main.py:798]
{rank 0/64} MD step = 328000 step time: 00:00:00.375957 Performance: 36.384 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:32:21,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328000 65600 119.09 782.92 13053 -12270 -12270 13.637 13.688 6.4489 1.9503e+05 2024-05-09 13:32:57,655 INFO [main.py:798]
{rank 0/64} MD step = 328100 step time: 00:00:00.351695 Performance: 36.384 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:33:05,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328100 65620 120.8 1049.5 13240 -12190 -12190 13.641 13.693 6.4486 1.9509e+05 2024-05-09 13:33:44,794 INFO [main.py:798]
{rank 0/64} MD step = 328200 step time: 00:00:00.379195 Performance: 36.384 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:33:50,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328200 65640 120.2 1096.9 13174 -12077 -12077 13.643 13.696 6.4504 1.9516e+05 2024-05-09 13:34:28,320 INFO [main.py:798]
{rank 0/64} MD step = 328300 step time: 00:00:00.373672 Performance: 36.385 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:34:36,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328300 65660 121.82 1261 13351 -12090 -12090 13.646 13.7 6.4535 1.9519e+05 2024-05-09 13:35:14,227 INFO [main.py:798]
{rank 0/64} MD step = 328400 step time: 00:00:00.364188 Performance: 36.385 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:35:19,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328400 65680 120.39 1100.2 13195 -12095 -12095 13.647 13.704 6.4569 1.9528e+05 2024-05-09 13:35:58,206 INFO [main.py:798]
{rank 0/64} MD step = 328500 step time: 00:00:00.375739 Performance: 36.386 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:36:07,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328500 65700 119.55 1055.3 13103 -12048 -12048 13.651 13.707 6.4593 1.9534e+05 2024-05-09 13:36:44,463 INFO [main.py:798]
{rank 0/64} MD step = 328600 step time: 00:00:00.366073 Performance: 36.386 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:36:50,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328600 65720 119.85 910.94 13136 -12225 -12225 13.657 13.71 6.4615 1.9538e+05 2024-05-09 13:37:28,012 INFO [main.py:798]
{rank 0/64} MD step = 328700 step time: 00:00:00.359412 Performance: 36.387 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:37:37,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328700 65740 120.49 935.45 13205 -12270 -12270 13.659 13.715 6.4622 1.9542e+05 2024-05-09 13:38:15,463 INFO [main.py:798]
{rank 0/64} MD step = 328800 step time: 00:00:00.363600 Performance: 36.387 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:38:21,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328800 65760 119.21 1048.1 13066 -12018 -12018 13.663 13.72 6.4638 1.9551e+05 2024-05-09 13:38:59,036 INFO [main.py:798]
{rank 0/64} MD step = 328900 step time: 00:00:00.391103 Performance: 36.388 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:39:05,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328900 65780 118.92 809.09 13034 -12225 -12225 13.668 13.724 6.4641 1.9555e+05 2024-05-09 13:39:41,829 INFO [main.py:798]
{rank 0/64} MD step = 329000 step time: 00:00:00.389285 Performance: 36.389 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:39:51,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329000 65800 119.35 1201.4 13081 -11880 -11880 13.671 13.726 6.4654 1.9558e+05 2024-05-09 13:40:27,590 INFO [main.py:798]
{rank 0/64} MD step = 329100 step time: 00:00:00.360507 Performance: 36.389 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:40:38,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329100 65820 120.57 1100.9 13215 -12114 -12114 13.677 13.73 6.4672 1.9563e+05 2024-05-09 13:41:16,220 INFO [main.py:798]
{rank 0/64} MD step = 329200 step time: 00:00:00.351898 Performance: 36.389 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:41:24,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329200 65840 118.07 887.51 12941 -12053 -12053 13.682 13.735 6.4691 1.957e+05 2024-05-09 13:42:07,513 INFO [main.py:798]
{rank 0/64} MD step = 329300 step time: 00:00:00.362652 Performance: 36.388 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:42:15,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329300 65860 119.65 993.04 13114 -12121 -12121 13.686 13.739 6.4714 1.9574e+05 2024-05-09 13:42:52,630 INFO [main.py:798]
{rank 0/64} MD step = 329400 step time: 00:00:00.349892 Performance: 36.389 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:43:03,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329400 65880 119.48 1049.4 13095 -12045 -12045 13.69 13.743 6.4749 1.9582e+05 2024-05-09 13:43:40,377 INFO [main.py:798]
{rank 0/64} MD step = 329500 step time: 00:00:00.391337 Performance: 36.389 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:43:47,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329500 65900 119.97 1096.3 13149 -12053 -12053 13.693 13.745 6.4755 1.9588e+05 2024-05-09 13:44:23,859 INFO [main.py:798]
{rank 0/64} MD step = 329600 step time: 00:00:00.358988 Performance: 36.390 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:44:34,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329600 65920 119.64 1257.3 13113 -11856 -11856 13.697 13.748 6.4781 1.9597e+05 2024-05-09 13:45:11,024 INFO [main.py:798]
{rank 0/64} MD step = 329700 step time: 00:00:00.364920 Performance: 36.390 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:45:19,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329700 65940 119.97 1108.8 13149 -12040 -12040 13.702 13.753 6.479 1.9602e+05 2024-05-09 13:45:57,305 INFO [main.py:798]
{rank 0/64} MD step = 329800 step time: 00:00:00.366640 Performance: 36.390 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:46:07,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329800 65960 120.97 1076.6 13259 -12182 -12182 13.704 13.758 6.4809 1.9609e+05 2024-05-09 13:46:45,793 INFO [main.py:798]
{rank 0/64} MD step = 329900 step time: 00:00:00.362826 Performance: 36.390 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:46:52,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329900 65980 119.74 971.23 13124 -12152 -12152 13.709 13.762 6.4807 1.9614e+05 2024-05-09 13:47:30,147 INFO [main.py:798]
{rank 0/64} MD step = 330000 step time: 00:00:00.376649 Performance: 36.390 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:47:35,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330000 66000 118.65 650.53 13004 -12354 -12354 13.714 13.766 6.4848 1.9615e+05 2024-05-09 13:48:14,063 INFO [main.py:798]
{rank 0/64} MD step = 330100 step time: 00:00:00.372645 Performance: 36.391 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:48:21,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330100 66020 120.13 966.31 13166 -12200 -12200 13.718 13.771 6.4886 1.9623e+05 2024-05-09 13:49:02,999 INFO [main.py:798]
{rank 0/64} MD step = 330200 step time: 00:00:00.401544 Performance: 36.391 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-09 13:49:10,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330200 66040 118.83 1007.6 13024 -12016 -12016 13.724 13.776 6.4903 1.9627e+05 2024-05-09 13:49:47,173 INFO [main.py:798]
{rank 0/64} MD step = 330300 step time: 00:00:00.363256 Performance: 36.392 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:49:53,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330300 66060 120.92 1202.8 13253 -12050 -12050 13.727 13.78 6.4931 1.9637e+05 2024-05-09 13:50:29,992 INFO [main.py:798]
{rank 0/64} MD step = 330400 step time: 00:00:00.401360 Performance: 36.393 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:50:35,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330400 66080 119.19 864.26 13063 -12199 -12199 13.733 13.786 6.4959 1.9642e+05 2024-05-09 13:51:12,776 INFO [main.py:798]
{rank 0/64} MD step = 330500 step time: 00:00:00.386458 Performance: 36.394 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:51:19,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330500 66100 120.52 1139.1 13209 -12070 -12070 13.737 13.791 6.4982 1.965e+05 2024-05-09 13:52:03,076 INFO [main.py:798]
{rank 0/64} MD step = 330600 step time: 00:00:00.399891 Performance: 36.393 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:52:11,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330600 66120 119.56 1025.3 13104 -12079 -12079 13.741 13.797 6.4996 1.9657e+05 2024-05-09 13:52:49,135 INFO [main.py:798]
{rank 0/64} MD step = 330700 step time: 00:00:00.397613 Performance: 36.394 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:52:57,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330700 66140 119.19 931.13 13063 -12132 -12132 13.746 13.8 6.5018 1.9662e+05 2024-05-09 13:53:34,563 INFO [main.py:798]
{rank 0/64} MD step = 330800 step time: 00:00:00.376487 Performance: 36.394 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:53:40,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330800 66160 122.33 1107 13408 -12301 -12301 13.748 13.804 6.5047 1.9666e+05 2024-05-09 13:54:18,412 INFO [main.py:798]
{rank 0/64} MD step = 330900 step time: 00:00:00.384563 Performance: 36.395 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:54:28,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330900 66180 118.63 747.02 13002 -12255 -12255 13.753 13.809 6.5068 1.9675e+05 2024-05-09 13:55:07,375 INFO [main.py:798]
{rank 0/64} MD step = 331000 step time: 00:00:00.393012 Performance: 36.395 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:55:12,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331000 66200 119.23 1113.1 13068 -11955 -11955 13.755 13.813 6.5078 1.9682e+05 2024-05-09 13:55:50,051 INFO [main.py:798]
{rank 0/64} MD step = 331100 step time: 00:00:00.424392 Performance: 36.396 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:55:56,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331100 66220 122.16 1303.8 13389 -12085 -12085 13.76 13.817 6.5099 1.9685e+05 2024-05-09 13:56:33,444 INFO [main.py:798]
{rank 0/64} MD step = 331200 step time: 00:00:00.377176 Performance: 36.397 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:56:39,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331200 66240 120.18 1040.3 13172 -12132 -12132 13.765 13.821 6.5118 1.9691e+05 2024-05-09 13:57:17,793 INFO [main.py:798]
{rank 0/64} MD step = 331300 step time: 00:00:00.380952 Performance: 36.397 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:57:24,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331300 66260 120.24 1176 13178 -12002 -12002 13.771 13.825 6.5131 1.9698e+05 2024-05-09 13:58:01,259 INFO [main.py:798]
{rank 0/64} MD step = 331400 step time: 00:00:00.366510 Performance: 36.398 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:58:06,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331400 66280 119.6 1090.3 13108 -12018 -12018 13.775 13.829 6.5152 1.9703e+05 2024-05-09 13:58:45,905 INFO [main.py:798]
{rank 0/64} MD step = 331500 step time: 00:00:00.375577 Performance: 36.399 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:58:53,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331500 66300 118.97 956.92 13039 -12082 -12082 13.779 13.832 6.5161 1.9708e+05 2024-05-09 13:59:30,111 INFO [main.py:798]
{rank 0/64} MD step = 331600 step time: 00:00:00.354436 Performance: 36.400 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 13:59:37,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331600 66320 120.09 1026.2 13162 -12136 -12136 13.783 13.837 6.5178 1.9712e+05 2024-05-09 14:00:14,316 INFO [main.py:798]
{rank 0/64} MD step = 331700 step time: 00:00:00.412046 Performance: 36.400 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:00:24,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331700 66340 120.11 1113.8 13165 -12051 -12051 13.789 13.845 6.5191 1.9716e+05 2024-05-09 14:01:03,431 INFO [main.py:798]
{rank 0/64} MD step = 331800 step time: 00:00:00.385605 Performance: 36.400 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 14:01:15,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331800 66360 119.95 997.34 13147 -12150 -12150 13.794 13.849 6.5217 1.9721e+05 2024-05-09 14:01:51,060 INFO [main.py:798]
{rank 0/64} MD step = 331900 step time: 00:00:00.392717 Performance: 36.400 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-09 14:01:59,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331900 66380 121.69 1244.4 13337 -12093 -12093 13.799 13.854 6.523 1.9725e+05 2024-05-09 14:02:36,433 INFO [main.py:798]
{rank 0/64} MD step = 332000 step time: 00:00:00.393830 Performance: 36.401 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:02:43,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332000 66400 122.92 1388.3 13472 -12084 -12084 13.804 13.858 6.5245 1.9733e+05 2024-05-09 14:03:21,671 INFO [main.py:798]
{rank 0/64} MD step = 332100 step time: 00:00:00.380006 Performance: 36.401 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:03:29,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332100 66420 119.66 1282.3 13115 -11833 -11833 13.809 13.862 6.5264 1.9738e+05 2024-05-09 14:04:07,574 INFO [main.py:798]
{rank 0/64} MD step = 332200 step time: 00:00:00.403869 Performance: 36.401 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:04:15,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332200 66440 120.52 1247.8 13209 -11961 -11961 13.812 13.867 6.5299 1.9742e+05 2024-05-09 14:04:52,724 INFO [main.py:798]
{rank 0/64} MD step = 332300 step time: 00:00:00.393060 Performance: 36.402 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:05:01,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332300 66460 119.14 1120.5 13058 -11937 -11937 13.815 13.871 6.5343 1.9745e+05 2024-05-09 14:05:38,468 INFO [main.py:798]
{rank 0/64} MD step = 332400 step time: 00:00:00.352761 Performance: 36.402 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:05:50,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332400 66480 119.69 1110 13118 -12008 -12008 13.819 13.875 6.5354 1.9748e+05 2024-05-09 14:06:28,488 INFO [main.py:798]
{rank 0/64} MD step = 332500 step time: 00:00:00.407761 Performance: 36.402 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:06:35,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332500 66500 119.79 938.41 13129 -12191 -12191 13.823 13.879 6.5371 1.9754e+05 2024-05-09 14:07:13,115 INFO [main.py:798]
{rank 0/64} MD step = 332600 step time: 00:00:00.383582 Performance: 36.402 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:07:24,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332600 66520 120.28 1198.4 13183 -11985 -11985 13.827 13.884 6.5398 1.9762e+05 2024-05-09 14:07:59,824 INFO [main.py:798]
{rank 0/64} MD step = 332700 step time: 00:00:00.428446 Performance: 36.403 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:08:06,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332700 66540 121 1227.7 13261 -12034 -12034 13.831 13.889 6.5432 1.9765e+05 2024-05-09 14:08:45,123 INFO [main.py:798]
{rank 0/64} MD step = 332800 step time: 00:00:00.366175 Performance: 36.403 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:08:51,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332800 66560 119.83 935.95 13134 -12198 -12198 13.836 13.894 6.5472 1.9771e+05 2024-05-09 14:09:30,761 INFO [main.py:798]
{rank 0/64} MD step = 332900 step time: 00:00:00.391407 Performance: 36.403 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:09:39,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332900 66580 121.31 1144.3 13296 -12151 -12151 13.842 13.9 6.5493 1.9775e+05 2024-05-09 14:10:15,848 INFO [main.py:798]
{rank 0/64} MD step = 333000 step time: 00:00:00.372783 Performance: 36.404 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:10:22,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333000 66600 119.39 1147.3 13085 -11938 -11938 13.845 13.901 6.5508 1.9781e+05 2024-05-09 14:11:00,826 INFO [main.py:798]
{rank 0/64} MD step = 333100 step time: 00:00:00.373571 Performance: 36.405 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:11:08,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333100 66620 119.96 1385.7 13148 -11762 -11762 13.848 13.903 6.5532 1.9787e+05 2024-05-09 14:11:46,117 INFO [main.py:798]
{rank 0/64} MD step = 333200 step time: 00:00:00.395136 Performance: 36.405 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:11:52,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333200 66640 117.69 1013.4 12899 -11885 -11885 13.855 13.907 6.5547 1.9791e+05 2024-05-09 14:12:29,638 INFO [main.py:798]
{rank 0/64} MD step = 333300 step time: 00:00:00.381091 Performance: 36.406 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:12:37,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333300 66660 117.98 923.24 12931 -12007 -12007 13.858 13.911 6.5564 1.9798e+05 2024-05-09 14:13:14,121 INFO [main.py:798]
{rank 0/64} MD step = 333400 step time: 00:00:00.356748 Performance: 36.407 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:13:21,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333400 66680 119.24 934.51 13069 -12135 -12135 13.862 13.914 6.5596 1.9802e+05 2024-05-09 14:14:00,052 INFO [main.py:798]
{rank 0/64} MD step = 333500 step time: 00:00:00.349951 Performance: 36.407 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:14:06,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333500 66700 118.23 860.39 12958 -12097 -12097 13.865 13.92 6.5619 1.9806e+05 2024-05-09 14:14:45,391 INFO [main.py:798]
{rank 0/64} MD step = 333600 step time: 00:00:00.355715 Performance: 36.408 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:14:53,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333600 66720 119.73 1082.9 13123 -12040 -12040 13.867 13.924 6.562 1.981e+05 2024-05-09 14:15:30,941 INFO [main.py:798]
{rank 0/64} MD step = 333700 step time: 00:00:00.340971 Performance: 36.408 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:15:35,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333700 66740 119.42 1135.7 13089 -11953 -11953 13.869 13.928 6.5642 1.9818e+05 2024-05-09 14:16:15,425 INFO [main.py:798]
{rank 0/64} MD step = 333800 step time: 00:00:00.363558 Performance: 36.409 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:16:22,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333800 66760 118.24 977.4 12959 -11982 -11982 13.873 13.932 6.5657 1.982e+05 2024-05-09 14:16:59,793 INFO [main.py:798]
{rank 0/64} MD step = 333900 step time: 00:00:00.360287 Performance: 36.409 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:17:07,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333900 66780 119.23 1004.4 13068 -12063 -12063 13.879 13.937 6.5687 1.9827e+05 2024-05-09 14:17:46,034 INFO [main.py:798]
{rank 0/64} MD step = 334000 step time: 00:00:00.366667 Performance: 36.410 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:17:56,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334000 66800 122.43 1555.4 13419 -11863 -11863 13.883 13.94 6.5719 1.983e+05 2024-05-09 14:18:35,031 INFO [main.py:798]
{rank 0/64} MD step = 334100 step time: 00:00:00.400256 Performance: 36.409 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:18:43,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334100 66820 120.6 1283.3 13218 -11934 -11934 13.886 13.944 6.5737 1.9838e+05 2024-05-09 14:19:21,939 INFO [main.py:798]
{rank 0/64} MD step = 334200 step time: 00:00:00.373108 Performance: 36.409 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:19:30,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334200 66840 121.92 1269.9 13362 -12092 -12092 13.89 13.947 6.5768 1.9838e+05 2024-05-09 14:20:09,647 INFO [main.py:798]
{rank 0/64} MD step = 334300 step time: 00:00:00.395046 Performance: 36.409 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:20:17,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334300 66860 119.27 1019.6 13072 -12052 -12052 13.895 13.953 6.5775 1.9844e+05 2024-05-09 14:20:54,208 INFO [main.py:798]
{rank 0/64} MD step = 334400 step time: 00:00:00.359812 Performance: 36.410 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:21:00,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334400 66880 119.26 902.06 13071 -12169 -12169 13.899 13.957 6.5793 1.9847e+05 2024-05-09 14:21:37,503 INFO [main.py:798]
{rank 0/64} MD step = 334500 step time: 00:00:00.347044 Performance: 36.411 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:21:45,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334500 66900 121.68 1253.8 13336 -12083 -12083 13.904 13.962 6.5811 1.9854e+05 2024-05-09 14:22:22,840 INFO [main.py:798]
{rank 0/64} MD step = 334600 step time: 00:00:00.346011 Performance: 36.411 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:22:29,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334600 66920 120.88 863.19 13249 -12386 -12386 13.908 13.966 6.5821 1.9857e+05 2024-05-09 14:23:09,847 INFO [main.py:798]
{rank 0/64} MD step = 334700 step time: 00:00:00.397139 Performance: 36.412 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:23:24,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334700 66940 119.88 891.08 13139 -12248 -12248 13.911 13.97 6.5838 1.9866e+05 2024-05-09 14:24:02,669 INFO [main.py:798]
{rank 0/64} MD step = 334800 step time: 00:00:00.377476 Performance: 36.410 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:24:10,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334800 66960 118.78 903.57 13018 -12114 -12114 13.915 13.973 6.5844 1.9874e+05 2024-05-09 14:24:47,475 INFO [main.py:798]
{rank 0/64} MD step = 334900 step time: 00:00:00.369414 Performance: 36.411 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:24:58,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334900 66980 119.25 934.79 13070 -12135 -12135 13.918 13.978 6.5844 1.9876e+05 2024-05-09 14:25:36,756 INFO [main.py:798]
{rank 0/64} MD step = 335000 step time: 00:00:00.393464 Performance: 36.411 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:25:43,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335000 67000 118.78 1017.4 13019 -12001 -12001 13.922 13.983 6.587 1.9878e+05 2024-05-09 14:26:20,485 INFO [main.py:798]
{rank 0/64} MD step = 335100 step time: 00:00:00.410127 Performance: 36.411 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:26:33,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335100 67020 120.05 1179.4 13158 -11979 -11979 13.926 13.988 6.5896 1.9889e+05 2024-05-09 14:27:10,738 INFO [main.py:798]
{rank 0/64} MD step = 335200 step time: 00:00:00.430998 Performance: 36.411 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:27:19,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335200 67040 119.15 1184.5 13059 -11875 -11875 13.931 13.994 6.5931 1.9893e+05 2024-05-09 14:27:56,277 INFO [main.py:798]
{rank 0/64} MD step = 335300 step time: 00:00:00.368815 Performance: 36.411 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:28:06,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335300 67060 120.39 1234.4 13195 -11960 -11960 13.936 13.998 6.5931 1.9898e+05 2024-05-09 14:28:41,330 INFO [main.py:798]
{rank 0/64} MD step = 335400 step time: 00:00:00.356254 Performance: 36.412 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:28:49,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335400 67080 119.42 1214.1 13088 -11874 -11874 13.94 14.002 6.5945 1.9904e+05 2024-05-09 14:29:27,826 INFO [main.py:798]
{rank 0/64} MD step = 335500 step time: 00:00:00.320698 Performance: 36.412 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:29:35,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335500 67100 120.2 1076.1 13174 -12098 -12098 13.942 14.008 6.5957 1.991e+05 2024-05-09 14:30:14,319 INFO [main.py:798]
{rank 0/64} MD step = 335600 step time: 00:00:00.336683 Performance: 36.412 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:30:22,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335600 67120 121.33 1218.9 13298 -12079 -12079 13.95 14.011 6.5992 1.9915e+05 2024-05-09 14:31:00,676 INFO [main.py:798]
{rank 0/64} MD step = 335700 step time: 00:00:00.342895 Performance: 36.412 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:31:08,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335700 67140 120.97 1083 13259 -12176 -12176 13.955 14.016 6.5996 1.9919e+05 2024-05-09 14:31:46,194 INFO [main.py:798]
{rank 0/64} MD step = 335800 step time: 00:00:00.351312 Performance: 36.413 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:31:53,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335800 67160 121.43 1098.8 13309 -12210 -12210 13.957 14.017 6.6003 1.9926e+05 2024-05-09 14:32:30,569 INFO [main.py:798]
{rank 0/64} MD step = 335900 step time: 00:00:00.344626 Performance: 36.414 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:32:38,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335900 67180 120.37 1006.7 13193 -12186 -12186 13.962 14.021 6.6036 1.9928e+05 2024-05-09 14:33:16,134 INFO [main.py:798]
{rank 0/64} MD step = 336000 step time: 00:00:00.370539 Performance: 36.414 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:33:25,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336000 67200 120.51 1106 13208 -12102 -12102 13.966 14.024 6.6055 1.9937e+05 2024-05-09 14:34:03,366 INFO [main.py:798]
{rank 0/64} MD step = 336100 step time: 00:00:00.354319 Performance: 36.414 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:34:11,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336100 67220 119.23 894.08 13068 -12174 -12174 13.968 14.026 6.6052 1.9937e+05 2024-05-09 14:34:48,349 INFO [main.py:798]
{rank 0/64} MD step = 336200 step time: 00:00:00.349730 Performance: 36.415 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:34:59,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336200 67240 119.3 702.46 13075 -12373 -12373 13.973 14.031 6.6052 1.9941e+05 2024-05-09 14:35:36,578 INFO [main.py:798]
{rank 0/64} MD step = 336300 step time: 00:00:00.367779 Performance: 36.414 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:35:45,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336300 67260 119.85 754.95 13136 -12381 -12381 13.978 14.037 6.6076 1.9948e+05 2024-05-09 14:36:23,274 INFO [main.py:798]
{rank 0/64} MD step = 336400 step time: 00:00:00.350106 Performance: 36.415 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:36:34,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336400 67280 120.05 812.7 13157 -12344 -12344 13.98 14.04 6.6125 1.9954e+05 2024-05-09 14:37:12,022 INFO [main.py:798]
{rank 0/64} MD step = 336500 step time: 00:00:00.376269 Performance: 36.414 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:37:21,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336500 67300 119.59 872.32 13107 -12235 -12235 13.987 14.044 6.6153 1.9963e+05 2024-05-09 14:37:57,940 INFO [main.py:798]
{rank 0/64} MD step = 336600 step time: 00:00:00.392526 Performance: 36.415 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:38:04,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336600 67320 119.8 1020.4 13131 -12110 -12110 13.989 14.049 6.6166 1.9971e+05 2024-05-09 14:38:43,545 INFO [main.py:798]
{rank 0/64} MD step = 336700 step time: 00:00:00.370095 Performance: 36.415 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:38:53,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336700 67340 120.41 1093.5 13198 -12104 -12104 13.993 14.052 6.6177 1.9973e+05 2024-05-09 14:39:30,564 INFO [main.py:798]
{rank 0/64} MD step = 336800 step time: 00:00:00.371291 Performance: 36.415 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:39:40,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336800 67360 121.12 1057.3 13275 -12218 -12218 13.997 14.055 6.6197 1.998e+05 2024-05-09 14:40:18,333 INFO [main.py:798]
{rank 0/64} MD step = 336900 step time: 00:00:00.394781 Performance: 36.415 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:40:25,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336900 67380 120.41 965.28 13197 -12232 -12232 14.003 14.06 6.6203 1.9988e+05 2024-05-09 14:41:05,318 INFO [main.py:798]
{rank 0/64} MD step = 337000 step time: 00:00:00.394990 Performance: 36.415 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:41:16,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337000 67400 120.03 1141.9 13156 -12014 -12014 14.009 14.064 6.6211 1.9995e+05 2024-05-09 14:41:53,395 INFO [main.py:798]
{rank 0/64} MD step = 337100 step time: 00:00:00.387103 Performance: 36.415 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:42:00,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337100 67420 120.56 1115.2 13213 -12098 -12098 14.015 14.066 6.6235 2.0001e+05 2024-05-09 14:42:37,907 INFO [main.py:798]
{rank 0/64} MD step = 337200 step time: 00:00:00.415207 Performance: 36.416 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:42:46,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337200 67440 119.54 1094.6 13101 -12007 -12007 14.019 14.071 6.6234 2.0008e+05 2024-05-09 14:43:22,216 INFO [main.py:798]
{rank 0/64} MD step = 337300 step time: 00:00:00.387166 Performance: 36.416 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:43:31,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337300 67460 120.68 1166.2 13227 -12060 -12060 14.025 14.076 6.6261 2.0014e+05 2024-05-09 14:44:08,206 INFO [main.py:798]
{rank 0/64} MD step = 337400 step time: 00:00:00.411688 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:44:16,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337400 67480 118.73 946.48 13013 -12066 -12066 14.03 14.081 6.6277 2.0021e+05 2024-05-09 14:44:54,886 INFO [main.py:798]
{rank 0/64} MD step = 337500 step time: 00:00:00.368100 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:45:03,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337500 67500 120.03 909.36 13155 -12246 -12246 14.037 14.085 6.6288 2.0026e+05 2024-05-09 14:45:40,199 INFO [main.py:798]
{rank 0/64} MD step = 337600 step time: 00:00:00.377690 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:45:52,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337600 67520 120.74 1011.1 13234 -12223 -12223 14.04 14.09 6.6311 2.0031e+05 2024-05-09 14:46:29,507 INFO [main.py:798]
{rank 0/64} MD step = 337700 step time: 00:00:00.381564 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:46:36,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337700 67540 120.42 959.47 13198 -12239 -12239 14.045 14.095 6.634 2.0032e+05 2024-05-09 14:47:14,038 INFO [main.py:798]
{rank 0/64} MD step = 337800 step time: 00:00:00.401384 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 14:47:25,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337800 67560 119.14 913.42 13058 -12145 -12145 14.05 14.099 6.636 2.0041e+05 2024-05-09 14:48:03,753 INFO [main.py:798]
{rank 0/64} MD step = 337900 step time: 00:00:00.399980 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:48:19,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337900 67580 118.15 936.83 12949 -12013 -12013 14.052 14.105 6.6364 2.0046e+05 2024-05-09 14:48:56,567 INFO [main.py:798]
{rank 0/64} MD step = 338000 step time: 00:00:00.410371 Performance: 36.416 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:49:06,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338000 67600 118.26 990.7 12961 -11970 -11970 14.055 14.108 6.6379 2.005e+05 2024-05-09 14:49:44,236 INFO [main.py:798]
{rank 0/64} MD step = 338100 step time: 00:00:00.387931 Performance: 36.416 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:49:53,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338100 67620 120.71 1219.1 13230 -12011 -12011 14.06 14.113 6.6409 2.0053e+05 2024-05-09 14:50:31,060 INFO [main.py:798]
{rank 0/64} MD step = 338200 step time: 00:00:00.407161 Performance: 36.416 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:50:36,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338200 67640 120.26 1151.9 13181 -12029 -12029 14.065 14.117 6.6425 2.0061e+05 2024-05-09 14:51:15,220 INFO [main.py:798]
{rank 0/64} MD step = 338300 step time: 00:00:00.376287 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:51:22,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338300 67660 120.17 1037.8 13170 -12133 -12133 14.069 14.12 6.6426 2.0066e+05 2024-05-09 14:51:59,574 INFO [main.py:798]
{rank 0/64} MD step = 338400 step time: 00:00:00.373901 Performance: 36.418 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:52:05,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338400 67680 118.88 1080.5 13030 -11949 -11949 14.074 14.124 6.6441 2.0074e+05 2024-05-09 14:52:45,567 INFO [main.py:798]
{rank 0/64} MD step = 338500 step time: 00:00:00.380011 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 14:52:58,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338500 67700 119.28 1061.9 13073 -12011 -12011 14.079 14.127 6.6476 2.0078e+05 2024-05-09 14:53:35,920 INFO [main.py:798]
{rank 0/64} MD step = 338600 step time: 00:00:00.389108 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 14:53:43,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338600 67720 121.23 1439.4 13287 -11847 -11847 14.083 14.132 6.6511 2.0086e+05 2024-05-09 14:54:20,423 INFO [main.py:798]
{rank 0/64} MD step = 338700 step time: 00:00:00.371393 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 14:54:27,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338700 67740 121.42 1379.9 13307 -11927 -11927 14.087 14.136 6.6534 2.0092e+05 2024-05-09 14:55:05,787 INFO [main.py:798]
{rank 0/64} MD step = 338800 step time: 00:00:00.388373 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 14:55:19,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338800 67760 121.06 1273.6 13268 -11994 -11994 14.089 14.139 6.6532 2.0094e+05 2024-05-09 14:55:56,020 INFO [main.py:798]
{rank 0/64} MD step = 338900 step time: 00:00:00.386338 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 14:56:03,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338900 67780 120.49 1251.7 13206 -11955 -11955 14.093 14.144 6.654 2.0101e+05 2024-05-09 14:56:41,300 INFO [main.py:798]
{rank 0/64} MD step = 339000 step time: 00:00:00.391212 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 14:56:49,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339000 67800 121.35 1322.3 13301 -11978 -11978 14.097 14.149 6.656 2.0108e+05 2024-05-09 14:57:25,992 INFO [main.py:798]
{rank 0/64} MD step = 339100 step time: 00:00:00.384249 Performance: 36.419 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 14:57:33,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339100 67820 119.31 1195.6 13076 -11880 -11880 14.102 14.154 6.6595 2.0119e+05 2024-05-09 14:58:12,975 INFO [main.py:798]
{rank 0/64} MD step = 339200 step time: 00:00:00.390252 Performance: 36.419 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 14:58:20,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339200 67840 121.81 1476.6 13351 -11874 -11874 14.105 14.157 6.661 2.0119e+05 2024-05-09 14:58:56,520 INFO [main.py:798]
{rank 0/64} MD step = 339300 step time: 00:00:00.396595 Performance: 36.420 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 14:59:06,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339300 67860 121.07 1166.4 13270 -12103 -12103 14.11 14.162 6.6621 2.0125e+05 2024-05-09 14:59:43,151 INFO [main.py:798]
{rank 0/64} MD step = 339400 step time: 00:00:00.358081 Performance: 36.420 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:00:07,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339400 67880 120.09 1167.6 13162 -11994 -11994 14.113 14.165 6.6639 2.013e+05 2024-05-09 15:00:44,807 INFO [main.py:798]
{rank 0/64} MD step = 339500 step time: 00:00:00.375741 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 15:00:52,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339500 67900 121.6 1309.4 13327 -12018 -12018 14.12 14.169 6.6672 2.0137e+05 2024-05-09 15:01:32,878 INFO [main.py:798]
{rank 0/64} MD step = 339600 step time: 00:00:00.392476 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 15:01:41,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339600 67920 121.15 1148.5 13278 -12129 -12129 14.123 14.171 6.6661 2.014e+05 2024-05-09 15:02:19,524 INFO [main.py:798]
{rank 0/64} MD step = 339700 step time: 00:00:00.376590 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 15:02:30,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339700 67940 119.51 990.7 13098 -12107 -12107 14.129 14.176 6.6701 2.0144e+05 2024-05-09 15:03:07,451 INFO [main.py:798]
{rank 0/64} MD step = 339800 step time: 00:00:00.382980 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 15:03:13,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339800 67960 119.91 1056.7 13142 -12085 -12085 14.13 14.179 6.6714 2.0152e+05 2024-05-09 15:03:52,255 INFO [main.py:798]
{rank 0/64} MD step = 339900 step time: 00:00:00.368490 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 15:04:02,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339900 67980 119.89 1161.4 13140 -11979 -11979 14.133 14.183 6.6734 2.0155e+05 2024-05-09 15:04:38,417 INFO [main.py:798]
{rank 0/64} MD step = 340000 step time: 00:00:00.378840 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:04:49,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340000 68000 122.89 1393.7 13469 -12075 -12075 14.135 14.187 6.6756 2.0162e+05 2024-05-09 15:05:26,477 INFO [main.py:798]
{rank 0/64} MD step = 340100 step time: 00:00:00.411303 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 15:05:34,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340100 68020 120.32 1160.4 13187 -12027 -12027 14.139 14.19 6.6781 2.017e+05 2024-05-09 15:06:12,219 INFO [main.py:798]
{rank 0/64} MD step = 340200 step time: 00:00:00.376246 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:06:20,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340200 68040 121.47 1239.4 13313 -12074 -12074 14.143 14.195 6.6801 2.0172e+05 2024-05-09 15:07:03,315 INFO [main.py:798]
{rank 0/64} MD step = 340300 step time: 00:00:00.378480 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 15:07:10,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340300 68060 120 1320.3 13152 -11832 -11832 14.147 14.2 6.68 2.0177e+05 2024-05-09 15:07:48,308 INFO [main.py:798]
{rank 0/64} MD step = 340400 step time: 00:00:00.403621 Performance: 36.418 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-09 15:07:55,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340400 68080 119.14 979.04 13058 -12078 -12078 14.154 14.203 6.6825 2.0185e+05 2024-05-09 15:08:32,940 INFO [main.py:798]
{rank 0/64} MD step = 340500 step time: 00:00:00.401401 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:08:42,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340500 68100 120.86 1175.5 13247 -12071 -12071 14.156 14.206 6.6839 2.0187e+05 2024-05-09 15:09:22,558 INFO [main.py:798]
{rank 0/64} MD step = 340600 step time: 00:00:00.381816 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:09:29,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340600 68120 120.58 1173.8 13216 -12042 -12042 14.159 14.209 6.6856 2.0197e+05 2024-05-09 15:10:07,149 INFO [main.py:798]
{rank 0/64} MD step = 340700 step time: 00:00:00.415093 Performance: 36.418 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:10:14,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340700 68140 119.11 1111.2 13055 -11943 -11943 14.162 14.212 6.6889 2.0201e+05 2024-05-09 15:10:50,856 INFO [main.py:798]
{rank 0/64} MD step = 340800 step time: 00:00:00.390671 Performance: 36.419 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:10:59,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340800 68160 119.33 936.75 13079 -12142 -12142 14.167 14.218 6.6915 2.0204e+05 2024-05-09 15:11:36,267 INFO [main.py:798]
{rank 0/64} MD step = 340900 step time: 00:00:00.415548 Performance: 36.420 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:11:44,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340900 68180 120.06 1110.4 13159 -12049 -12049 14.17 14.221 6.694 2.0211e+05 2024-05-09 15:12:21,374 INFO [main.py:798]
{rank 0/64} MD step = 341000 step time: 00:00:00.377475 Performance: 36.420 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:12:28,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341000 68200 120.76 1282.6 13236 -11953 -11953 14.174 14.226 6.6931 2.0217e+05 2024-05-09 15:13:06,700 INFO [main.py:798]
{rank 0/64} MD step = 341100 step time: 00:00:00.388968 Performance: 36.421 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:13:12,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341100 68220 118.99 1199 13041 -11842 -11842 14.178 14.229 6.6952 2.0221e+05 2024-05-09 15:13:51,490 INFO [main.py:798]
{rank 0/64} MD step = 341200 step time: 00:00:00.372557 Performance: 36.421 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:13:59,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341200 68240 119.71 1140.9 13120 -11979 -11979 14.184 14.234 6.697 2.0226e+05 2024-05-09 15:14:35,140 INFO [main.py:798]
{rank 0/64} MD step = 341300 step time: 00:00:00.384578 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:14:45,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341300 68260 120.59 1105.7 13217 -12111 -12111 14.189 14.238 6.7009 2.023e+05 2024-05-09 15:15:24,646 INFO [main.py:798]
{rank 0/64} MD step = 341400 step time: 00:00:00.404892 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:15:34,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341400 68280 121.61 1363.9 13328 -11964 -11964 14.195 14.243 6.7019 2.0237e+05 2024-05-09 15:16:11,422 INFO [main.py:798]
{rank 0/64} MD step = 341500 step time: 00:00:00.409326 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:16:24,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341500 68300 120.14 1160.7 13167 -12007 -12007 14.198 14.247 6.7038 2.024e+05 2024-05-09 15:16:59,925 INFO [main.py:798]
{rank 0/64} MD step = 341600 step time: 00:00:00.351491 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:17:07,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341600 68320 119.19 1086.5 13063 -11977 -11977 14.2 14.253 6.7062 2.0243e+05 2024-05-09 15:17:45,285 INFO [main.py:798]
{rank 0/64} MD step = 341700 step time: 00:00:00.357982 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:17:55,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341700 68340 120.14 1191.6 13168 -11976 -11976 14.206 14.256 6.7089 2.0252e+05 2024-05-09 15:18:31,525 INFO [main.py:798]
{rank 0/64} MD step = 341800 step time: 00:00:00.367106 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:18:39,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341800 68360 117.91 1014 12924 -11910 -11910 14.212 14.259 6.7105 2.0254e+05 2024-05-09 15:19:21,797 INFO [main.py:798]
{rank 0/64} MD step = 341900 step time: 00:00:00.365876 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:19:26,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341900 68380 121.36 1318 13302 -11984 -11984 14.217 14.262 6.7095 2.0262e+05 2024-05-09 15:20:04,648 INFO [main.py:798]
{rank 0/64} MD step = 342000 step time: 00:00:00.386521 Performance: 36.423 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:20:11,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342000 68400 121.55 1203.8 13322 -12118 -12118 14.221 14.267 6.711 2.0266e+05 2024-05-09 15:20:48,792 INFO [main.py:798]
{rank 0/64} MD step = 342100 step time: 00:00:00.358473 Performance: 36.423 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:20:56,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342100 68420 119.09 1007.8 13052 -12044 -12044 14.226 14.27 6.7113 2.0273e+05 2024-05-09 15:21:35,090 INFO [main.py:798]
{rank 0/64} MD step = 342200 step time: 00:00:00.398816 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:21:42,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342200 68440 119.81 1114.9 13131 -12016 -12016 14.231 14.275 6.7138 2.0278e+05 2024-05-09 15:22:20,801 INFO [main.py:798]
{rank 0/64} MD step = 342300 step time: 00:00:00.379229 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:22:32,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342300 68460 119.95 1143.7 13147 -12003 -12003 14.235 14.279 6.7156 2.028e+05 2024-05-09 15:23:10,905 INFO [main.py:798]
{rank 0/64} MD step = 342400 step time: 00:00:00.360263 Performance: 36.423 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:23:20,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342400 68480 119.51 1186.8 13099 -11912 -11912 14.239 14.284 6.7177 2.0288e+05 2024-05-09 15:23:57,811 INFO [main.py:798]
{rank 0/64} MD step = 342500 step time: 00:00:00.396108 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:24:06,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342500 68500 119.69 1230 13118 -11888 -11888 14.245 14.288 6.7195 2.0288e+05 2024-05-09 15:24:44,103 INFO [main.py:798]
{rank 0/64} MD step = 342600 step time: 00:00:00.372621 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:24:49,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342600 68520 119.38 1238.9 13085 -11846 -11846 14.249 14.292 6.7205 2.0296e+05 2024-05-09 15:25:28,389 INFO [main.py:798]
{rank 0/64} MD step = 342700 step time: 00:00:00.375764 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:25:38,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342700 68540 120.19 1188.1 13172 -11984 -11984 14.254 14.299 6.7237 2.0299e+05 2024-05-09 15:26:15,242 INFO [main.py:798]
{rank 0/64} MD step = 342800 step time: 00:00:00.396285 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:26:22,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342800 68560 120.74 1245.3 13233 -11988 -11988 14.258 14.303 6.726 2.0305e+05 2024-05-09 15:27:03,538 INFO [main.py:798]
{rank 0/64} MD step = 342900 step time: 00:00:00.362392 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:27:13,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342900 68580 118.76 1042.4 13016 -11974 -11974 14.264 14.308 6.7285 2.031e+05 2024-05-09 15:27:49,413 INFO [main.py:798]
{rank 0/64} MD step = 343000 step time: 00:00:00.353092 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:27:57,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343000 68600 118.65 900.82 13004 -12103 -12103 14.266 14.313 6.7311 2.0313e+05 2024-05-09 15:28:36,104 INFO [main.py:798]
{rank 0/64} MD step = 343100 step time: 00:00:00.365694 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:28:44,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343100 68620 121.96 1392.8 13367 -11974 -11974 14.27 14.318 6.7321 2.0318e+05 2024-05-09 15:29:23,075 INFO [main.py:798]
{rank 0/64} MD step = 343200 step time: 00:00:00.355949 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:29:37,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343200 68640 121.42 1478.7 13308 -11829 -11829 14.274 14.323 6.7341 2.0328e+05 2024-05-09 15:30:16,316 INFO [main.py:798]
{rank 0/64} MD step = 343300 step time: 00:00:00.377277 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:30:23,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343300 68660 120.77 1318.3 13236 -11918 -11918 14.279 14.327 6.7363 2.0335e+05 2024-05-09 15:31:01,180 INFO [main.py:798]
{rank 0/64} MD step = 343400 step time: 00:00:00.382838 Performance: 36.424 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:31:09,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343400 68680 118.83 1210.9 13024 -11813 -11813 14.284 14.33 6.7358 2.0341e+05 2024-05-09 15:31:46,159 INFO [main.py:798]
{rank 0/64} MD step = 343500 step time: 00:00:00.390095 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:31:53,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343500 68700 120.63 1248.5 13222 -11973 -11973 14.287 14.333 6.7373 2.0348e+05 2024-05-09 15:32:34,815 INFO [main.py:798]
{rank 0/64} MD step = 343600 step time: 00:00:00.454709 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:32:42,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343600 68720 119.64 1026.7 13113 -12086 -12086 14.29 14.339 6.7408 2.0351e+05 2024-05-09 15:33:21,253 INFO [main.py:798]
{rank 0/64} MD step = 343700 step time: 00:00:00.408232 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:33:29,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343700 68740 119.34 963.45 13080 -12117 -12117 14.295 14.344 6.7422 2.0355e+05 2024-05-09 15:34:09,150 INFO [main.py:798]
{rank 0/64} MD step = 343800 step time: 00:00:00.358698 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:34:17,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343800 68760 117.35 708.45 12862 -12154 -12154 14.299 14.348 6.7442 2.0362e+05 2024-05-09 15:34:53,921 INFO [main.py:798]
{rank 0/64} MD step = 343900 step time: 00:00:00.388415 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:35:03,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343900 68780 120.52 1186 13210 -12024 -12024 14.303 14.353 6.7446 2.0367e+05 2024-05-09 15:35:41,525 INFO [main.py:798]
{rank 0/64} MD step = 344000 step time: 00:00:00.388556 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:35:49,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344000 68800 119.37 1104.6 13083 -11978 -11978 14.309 14.358 6.7466 2.0373e+05 2024-05-09 15:36:25,202 INFO [main.py:798]
{rank 0/64} MD step = 344100 step time: 00:00:00.346077 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:36:36,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344100 68820 119.37 1019.5 13083 -12064 -12064 14.317 14.364 6.7484 2.0378e+05 2024-05-09 15:37:14,097 INFO [main.py:798]
{rank 0/64} MD step = 344200 step time: 00:00:00.383851 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:37:18,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344200 68840 120.99 1194.9 13260 -12065 -12065 14.321 14.368 6.75 2.0382e+05 2024-05-09 15:37:59,104 INFO [main.py:798]
{rank 0/64} MD step = 344300 step time: 00:00:00.362428 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:38:09,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344300 68860 121.09 1305.8 13272 -11966 -11966 14.325 14.373 6.7522 2.039e+05 2024-05-09 15:38:45,953 INFO [main.py:798]
{rank 0/64} MD step = 344400 step time: 00:00:00.361763 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:38:56,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344400 68880 119.99 1291.4 13151 -11859 -11859 14.329 14.376 6.752 2.0395e+05 2024-05-09 15:39:36,703 INFO [main.py:798]
{rank 0/64} MD step = 344500 step time: 00:00:00.395497 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:39:45,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344500 68900 121.42 1170.9 13308 -12137 -12137 14.333 14.378 6.7513 2.04e+05 2024-05-09 15:40:21,565 INFO [main.py:798]
{rank 0/64} MD step = 344600 step time: 00:00:00.374439 Performance: 36.426 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:40:28,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344600 68920 121.47 1313.2 13313 -12000 -12000 14.337 14.381 6.7544 2.0407e+05 2024-05-09 15:41:06,496 INFO [main.py:798]
{rank 0/64} MD step = 344700 step time: 00:00:00.397867 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:41:14,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344700 68940 120.8 1092.9 13240 -12147 -12147 14.34 14.386 6.7571 2.0413e+05 2024-05-09 15:41:51,165 INFO [main.py:798]
{rank 0/64} MD step = 344800 step time: 00:00:00.361929 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:41:58,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344800 68960 121.2 1407.5 13284 -11876 -11876 14.345 14.39 6.7578 2.0418e+05 2024-05-09 15:42:36,635 INFO [main.py:798]
{rank 0/64} MD step = 344900 step time: 00:00:00.433935 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:42:43,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344900 68980 120.09 1119.4 13162 -12043 -12043 14.351 14.393 6.761 2.0425e+05 2024-05-09 15:43:20,614 INFO [main.py:798]
{rank 0/64} MD step = 345000 step time: 00:00:00.379721 Performance: 36.429 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:43:28,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345000 69000 120.15 1259 13169 -11910 -11910 14.353 14.397 6.7596 2.0431e+05 2024-05-09 15:44:06,122 INFO [main.py:798]
{rank 0/64} MD step = 345100 step time: 00:00:00.372745 Performance: 36.429 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:44:13,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345100 69020 119.61 1092 13110 -12018 -12018 14.359 14.402 6.7603 2.0434e+05 2024-05-09 15:44:51,955 INFO [main.py:798]
{rank 0/64} MD step = 345200 step time: 00:00:00.345643 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:45:00,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345200 69040 119.25 1121.2 13070 -11949 -11949 14.363 14.406 6.7616 2.0443e+05 2024-05-09 15:45:38,706 INFO [main.py:798]
{rank 0/64} MD step = 345300 step time: 00:00:00.371982 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:45:47,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345300 69060 119.57 974.01 13105 -12131 -12131 14.368 14.41 6.7628 2.0446e+05 2024-05-09 15:46:25,758 INFO [main.py:798]
{rank 0/64} MD step = 345400 step time: 00:00:00.341093 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:46:33,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345400 69080 120.05 1183.3 13157 -11974 -11974 14.373 14.415 6.7645 2.0452e+05 2024-05-09 15:47:10,196 INFO [main.py:798]
{rank 0/64} MD step = 345500 step time: 00:00:00.345391 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:47:18,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345500 69100 120.81 1326.2 13241 -11915 -11915 14.377 14.421 6.7669 2.0457e+05 2024-05-09 15:48:09,394 INFO [main.py:798]
{rank 0/64} MD step = 345600 step time: 00:00:00.360536 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:48:14,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345600 69120 120.94 994.33 13255 -12261 -12261 14.379 14.426 6.7691 2.0461e+05 2024-05-09 15:48:55,122 INFO [main.py:798]
{rank 0/64} MD step = 345700 step time: 00:00:00.346738 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:49:02,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345700 69140 121.15 1316.6 13279 -11962 -11962 14.381 14.431 6.7724 2.0472e+05 2024-05-09 15:49:40,191 INFO [main.py:798]
{rank 0/64} MD step = 345800 step time: 00:00:00.371729 Performance: 36.429 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:49:48,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345800 69160 120.82 1088.1 13242 -12154 -12154 14.385 14.437 6.7742 2.0475e+05 2024-05-09 15:50:26,031 INFO [main.py:798]
{rank 0/64} MD step = 345900 step time: 00:00:00.344307 Performance: 36.429 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:50:42,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345900 69180 120.62 1014.5 13220 -12205 -12205 14.388 14.441 6.7772 2.048e+05 2024-05-09 15:51:20,655 INFO [main.py:798]
{rank 0/64} MD step = 346000 step time: 00:00:00.347502 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:51:29,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346000 69200 118.55 665.68 12993 -12327 -12327 14.393 14.446 6.7811 2.0486e+05 2024-05-09 15:52:08,799 INFO [main.py:798]
{rank 0/64} MD step = 346100 step time: 00:00:00.379174 Performance: 36.427 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:52:16,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346100 69220 120.99 1054.2 13260 -12206 -12206 14.397 14.45 6.7829 2.0494e+05 2024-05-09 15:52:55,612 INFO [main.py:798]
{rank 0/64} MD step = 346200 step time: 00:00:00.377043 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:53:04,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346200 69240 120.14 1005.2 13167 -12162 -12162 14.4 14.455 6.783 2.0499e+05 2024-05-09 15:53:40,544 INFO [main.py:798]
{rank 0/64} MD step = 346300 step time: 00:00:00.326286 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:53:45,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346300 69260 120.19 981.81 13173 -12192 -12192 14.405 14.461 6.7843 2.0507e+05 2024-05-09 15:54:24,074 INFO [main.py:798]
{rank 0/64} MD step = 346400 step time: 00:00:00.344388 Performance: 36.429 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:54:32,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346400 69280 120.96 890.96 13257 -12366 -12366 14.41 14.466 6.7853 2.0511e+05 2024-05-09 15:55:10,352 INFO [main.py:798]
{rank 0/64} MD step = 346500 step time: 00:00:00.320488 Performance: 36.429 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:55:17,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346500 69300 120.54 942.12 13211 -12269 -12269 14.413 14.468 6.7884 2.0518e+05 2024-05-09 15:55:54,730 INFO [main.py:798]
{rank 0/64} MD step = 346600 step time: 00:00:00.325587 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:55:59,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346600 69320 119.79 866.5 13129 -12263 -12263 14.418 14.472 6.7883 2.0524e+05 2024-05-09 15:56:39,382 INFO [main.py:798]
{rank 0/64} MD step = 346700 step time: 00:00:00.318675 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:56:46,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346700 69340 119.79 967.58 13129 -12162 -12162 14.421 14.475 6.7891 2.0529e+05 2024-05-09 15:57:25,691 INFO [main.py:798]
{rank 0/64} MD step = 346800 step time: 00:00:00.335704 Performance: 36.431 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:57:37,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346800 69360 118.26 733.15 12962 -12229 -12229 14.427 14.479 6.7907 2.0534e+05 2024-05-09 15:58:14,836 INFO [main.py:798]
{rank 0/64} MD step = 346900 step time: 00:00:00.328156 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:58:22,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346900 69380 119.01 923.19 13044 -12121 -12121 14.43 14.481 6.7927 2.0544e+05 2024-05-09 15:59:01,307 INFO [main.py:798]
{rank 0/64} MD step = 347000 step time: 00:00:00.341928 Performance: 36.431 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:59:08,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347000 69400 120.75 745.53 13234 -12489 -12489 14.434 14.484 6.7923 2.0546e+05 2024-05-09 15:59:44,513 INFO [main.py:798]
{rank 0/64} MD step = 347100 step time: 00:00:00.370509 Performance: 36.431 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 15:59:50,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347100 69420 120.19 735.6 13173 -12438 -12438 14.439 14.489 6.7934 2.0554e+05 2024-05-09 16:00:33,561 INFO [main.py:798]
{rank 0/64} MD step = 347200 step time: 00:00:00.443982 Performance: 36.431 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 16:00:47,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347200 69440 119.31 619.57 13076 -12457 -12457 14.444 14.493 6.7951 2.056e+05 2024-05-09 16:01:24,524 INFO [main.py:798]
{rank 0/64} MD step = 347300 step time: 00:00:00.347171 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 16:01:33,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347300 69460 120.75 977.2 13235 -12257 -12257 14.447 14.497 6.7967 2.0563e+05 2024-05-09 16:02:10,784 INFO [main.py:798]
{rank 0/64} MD step = 347400 step time: 00:00:00.380399 Performance: 36.431 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 16:02:18,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347400 69480 119.76 718.86 13125 -12407 -12407 14.452 14.501 6.7962 2.0569e+05 2024-05-09 16:02:55,619 INFO [main.py:798]
{rank 0/64} MD step = 347500 step time: 00:00:00.352823 Performance: 36.431 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 16:03:01,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347500 69500 119.9 840.19 13141 -12301 -12301 14.457 14.505 6.8002 2.0574e+05 2024-05-09 16:03:41,283 INFO [main.py:798]
{rank 0/64} MD step = 347600 step time: 00:00:00.355147 Performance: 36.432 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 16:03:47,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347600 69520 119.9 882.26 13142 -12259 -12259 14.463 14.51 6.8011 2.0581e+05 2024-05-09 16:04:26,128 INFO [main.py:798]
{rank 0/64} MD step = 347700 step time: 00:00:00.331625 Performance: 36.432 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 16:04:34,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347700 69540 121.65 1064.2 13333 -12269 -12269 14.466 14.516 6.8027 2.0585e+05 2024-05-09 16:05:11,431 INFO [main.py:798]
{rank 0/64} MD step = 347800 step time: 00:00:00.363869 Performance: 36.433 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 16:05:16,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347800 69560 120.08 855.88 13161 -12305 -12305 14.47 14.52 6.8052 2.0589e+05 2024-05-09 16:05:55,683 INFO [main.py:798]
{rank 0/64} MD step = 347900 step time: 00:00:00.363637 Performance: 36.433 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 16:06:03,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347900 69580 119.65 851.71 13114 -12262 -12262 14.475 14.525 6.8075 2.0597e+05 2024-05-09 16:06:42,840 INFO [main.py:798]
{rank 0/64} MD step = 348000 step time: 00:00:00.451976 Performance: 36.433 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 16:06:49,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348000 69600 118.92 589.82 13034 -12444 -12444 14.481 14.53 6.8091 2.0602e+05 2024-05-09 16:07:27,032 INFO [main.py:798]
{rank 0/64} MD step = 348100 step time: 00:00:00.355127 Performance: 36.434 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 16:07:36,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348100 69620 118.65 798.27 13005 -12206 -12206 14.486 14.533 6.811 2.0611e+05 2024-05-09 16:08:13,351 INFO [main.py:798]
{rank 0/64} MD step = 348200 step time: 00:00:00.379674 Performance: 36.434 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 16:08:21,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348200 69640 118.81 863.54 13021 -12158 -12158 14.49 14.538 6.813 2.0613e+05 2024-05-09 16:08:58,046 INFO [main.py:798]
{rank 0/64} MD step = 348300 step time: 00:00:00.379232 Performance: 36.435 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:09:12,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348300 69660 120.26 997.36 13180 -12183 -12183 14.493 14.54 6.8148 2.0622e+05 2024-05-09 16:09:49,138 INFO [main.py:798]
{rank 0/64} MD step = 348400 step time: 00:00:00.367884 Performance: 36.434 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-09 16:09:54,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348400 69680 117.54 713.42 12882 -12169 -12169 14.497 14.544 6.8157 2.0623e+05 2024-05-09 16:10:31,500 INFO [main.py:798]
{rank 0/64} MD step = 348500 step time: 00:00:00.377938 Performance: 36.435 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:10:38,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348500 69700 122.15 1219.9 13388 -12168 -12168 14.502 14.548 6.8189 2.0627e+05 2024-05-09 16:11:16,148 INFO [main.py:798]
{rank 0/64} MD step = 348600 step time: 00:00:00.401794 Performance: 36.436 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:11:23,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348600 69720 119 994.44 13042 -12048 -12048 14.505 14.552 6.8212 2.0633e+05 2024-05-09 16:11:59,689 INFO [main.py:798]
{rank 0/64} MD step = 348700 step time: 00:00:00.367828 Performance: 36.437 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:12:09,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348700 69740 120.79 1071.8 13239 -12167 -12167 14.509 14.557 6.8235 2.0639e+05 2024-05-09 16:12:45,976 INFO [main.py:798]
{rank 0/64} MD step = 348800 step time: 00:00:00.379067 Performance: 36.437 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:12:53,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348800 69760 121.08 1099.4 13271 -12171 -12171 14.512 14.563 6.8251 2.0643e+05 2024-05-09 16:13:31,589 INFO [main.py:798]
{rank 0/64} MD step = 348900 step time: 00:00:00.373460 Performance: 36.437 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:13:41,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348900 69780 119.66 839.62 13115 -12275 -12275 14.516 14.566 6.8264 2.0649e+05 2024-05-09 16:14:20,454 INFO [main.py:798]
{rank 0/64} MD step = 349000 step time: 00:00:00.403158 Performance: 36.437 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:14:30,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349000 69800 121.23 1031.2 13287 -12256 -12256 14.521 14.568 6.8274 2.0654e+05 2024-05-09 16:15:07,451 INFO [main.py:798]
{rank 0/64} MD step = 349100 step time: 00:00:00.376471 Performance: 36.437 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:15:15,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349100 69820 118.9 822.27 13032 -12210 -12210 14.528 14.573 6.829 2.0656e+05 2024-05-09 16:15:51,482 INFO [main.py:798]
{rank 0/64} MD step = 349200 step time: 00:00:00.372124 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:16:02,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349200 69840 121.22 1147 13286 -12139 -12139 14.531 14.575 6.8312 2.0663e+05 2024-05-09 16:16:40,190 INFO [main.py:798]
{rank 0/64} MD step = 349300 step time: 00:00:00.328722 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:16:49,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349300 69860 121 977.6 13262 -12284 -12284 14.535 14.58 6.8334 2.0669e+05 2024-05-09 16:17:25,563 INFO [main.py:798]
{rank 0/64} MD step = 349400 step time: 00:00:00.369275 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:17:31,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349400 69880 120.77 1195.9 13237 -12041 -12041 14.539 14.585 6.8352 2.0675e+05 2024-05-09 16:18:11,787 INFO [main.py:798]
{rank 0/64} MD step = 349500 step time: 00:00:00.401807 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:18:22,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349500 69900 119.69 908.44 13118 -12210 -12210 14.544 14.589 6.8363 2.0679e+05 2024-05-09 16:18:59,920 INFO [main.py:798]
{rank 0/64} MD step = 349600 step time: 00:00:00.366754 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:19:08,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349600 69920 120.26 1193.3 13181 -11987 -11987 14.548 14.593 6.8394 2.0684e+05 2024-05-09 16:19:47,106 INFO [main.py:798]
{rank 0/64} MD step = 349700 step time: 00:00:00.357500 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:19:57,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349700 69940 119.56 1056 13104 -12048 -12048 14.551 14.597 6.8405 2.069e+05 2024-05-09 16:20:35,043 INFO [main.py:798]
{rank 0/64} MD step = 349800 step time: 00:00:00.351421 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:20:43,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349800 69960 120.58 974.71 13215 -12241 -12241 14.557 14.602 6.8418 2.0697e+05 2024-05-09 16:21:21,158 INFO [main.py:798]
{rank 0/64} MD step = 349900 step time: 00:00:00.372898 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:21:34,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349900 69980 118.29 717.6 12964 -12247 -12247 14.562 14.606 6.8426 2.0702e+05 2024-05-09 16:22:12,245 INFO [main.py:798]
{rank 0/64} MD step = 350000 step time: 00:00:00.380068 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:22:25,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350000 70000 120.32 903.16 13188 -12285 -12285 14.566 14.61 6.8444 2.0706e+05 2024-05-09 16:23:02,945 INFO [main.py:798]
{rank 0/64} MD step = 350100 step time: 00:00:00.361581 Performance: 36.437 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:23:10,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350100 70020 119.51 789.44 13098 -12309 -12309 14.571 14.614 6.8467 2.0712e+05 2024-05-09 16:23:46,009 INFO [main.py:798]
{rank 0/64} MD step = 350200 step time: 00:00:00.351042 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:23:57,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350200 70040 120.6 893.52 13217 -12324 -12324 14.575 14.617 6.8469 2.0721e+05 2024-05-09 16:24:36,000 INFO [main.py:798]
{rank 0/64} MD step = 350300 step time: 00:00:00.402835 Performance: 36.437 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:24:43,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350300 70060 119.12 566.68 13056 -12489 -12489 14.579 14.621 6.8477 2.0723e+05 2024-05-09 16:25:21,295 INFO [main.py:798]
{rank 0/64} MD step = 350400 step time: 00:00:00.404113 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:25:28,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350400 70080 119.16 620.27 13060 -12440 -12440 14.583 14.625 6.8493 2.0732e+05 2024-05-09 16:26:06,976 INFO [main.py:798]
{rank 0/64} MD step = 350500 step time: 00:00:00.386970 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:26:15,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350500 70100 120.1 618.82 13163 -12545 -12545 14.587 14.63 6.8504 2.0737e+05 2024-05-09 16:26:52,454 INFO [main.py:798]
{rank 0/64} MD step = 350600 step time: 00:00:00.379603 Performance: 36.439 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:26:59,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350600 70120 118.87 604.32 13028 -12424 -12424 14.591 14.635 6.85 2.0743e+05 2024-05-09 16:27:38,310 INFO [main.py:798]
{rank 0/64} MD step = 350700 step time: 00:00:00.396996 Performance: 36.439 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:27:46,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350700 70140 120.51 742.33 13208 -12466 -12466 14.594 14.641 6.8527 2.0747e+05 2024-05-09 16:28:24,861 INFO [main.py:798]
{rank 0/64} MD step = 350800 step time: 00:00:00.361215 Performance: 36.439 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:28:32,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350800 70160 119.43 543.2 13090 -12547 -12547 14.596 14.644 6.8549 2.0755e+05 2024-05-09 16:29:08,642 INFO [main.py:798]
{rank 0/64} MD step = 350900 step time: 00:00:00.391432 Performance: 36.440 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:29:15,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350900 70180 120.44 702.24 13200 -12498 -12498 14.598 14.649 6.8556 2.0761e+05 2024-05-09 16:29:53,699 INFO [main.py:798]
{rank 0/64} MD step = 351000 step time: 00:00:00.355070 Performance: 36.440 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:30:09,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351000 70200 121.27 638.03 13292 -12654 -12654 14.603 14.653 6.8575 2.0765e+05 2024-05-09 16:30:46,929 INFO [main.py:798]
{rank 0/64} MD step = 351100 step time: 00:00:00.361354 Performance: 36.439 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:30:54,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351100 70220 117.98 244.83 12930 -12686 -12686 14.608 14.656 6.8614 2.0767e+05 2024-05-09 16:31:33,245 INFO [main.py:798]
{rank 0/64} MD step = 351200 step time: 00:00:00.371901 Performance: 36.439 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:31:42,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351200 70240 120.61 691.4 13219 -12527 -12527 14.61 14.659 6.8643 2.0778e+05 2024-05-09 16:32:23,625 INFO [main.py:798]
{rank 0/64} MD step = 351300 step time: 00:00:00.344860 Performance: 36.439 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:32:32,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351300 70260 121 1054.6 13261 -12207 -12207 14.613 14.663 6.8653 2.0789e+05 2024-05-09 16:33:10,156 INFO [main.py:798]
{rank 0/64} MD step = 351400 step time: 00:00:00.367316 Performance: 36.439 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:33:15,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351400 70280 120.2 794.76 13174 -12379 -12379 14.616 14.667 6.8675 2.0791e+05 2024-05-09 16:33:54,385 INFO [main.py:798]
{rank 0/64} MD step = 351500 step time: 00:00:00.347976 Performance: 36.440 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:34:01,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351500 70300 119.45 673 13091 -12418 -12418 14.62 14.672 6.8695 2.0796e+05 2024-05-09 16:34:40,180 INFO [main.py:798]
{rank 0/64} MD step = 351600 step time: 00:00:00.353196 Performance: 36.440 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:34:47,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351600 70320 120.23 850.22 13178 -12327 -12327 14.623 14.676 6.8693 2.0806e+05 2024-05-09 16:35:24,081 INFO [main.py:798]
{rank 0/64} MD step = 351700 step time: 00:00:00.354476 Performance: 36.441 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:35:29,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351700 70340 120.67 715.84 13226 -12510 -12510 14.626 14.68 6.8719 2.0812e+05 2024-05-09 16:36:08,039 INFO [main.py:798]
{rank 0/64} MD step = 351800 step time: 00:00:00.323434 Performance: 36.441 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:36:16,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351800 70360 119.23 715.09 13068 -12353 -12353 14.63 14.686 6.8742 2.082e+05 2024-05-09 16:36:54,847 INFO [main.py:798]
{rank 0/64} MD step = 351900 step time: 00:00:00.348427 Performance: 36.442 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:37:02,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351900 70380 120.35 747.01 13190 -12443 -12443 14.632 14.69 6.8761 2.0824e+05 2024-05-09 16:37:39,523 INFO [main.py:798]
{rank 0/64} MD step = 352000 step time: 00:00:00.348821 Performance: 36.442 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:37:47,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352000 70400 122.02 1009.4 13373 -12364 -12364 14.634 14.694 6.8786 2.0829e+05 2024-05-09 16:38:28,847 INFO [main.py:798]
{rank 0/64} MD step = 352100 step time: 00:00:00.364135 Performance: 36.442 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:38:36,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352100 70420 120.88 874.39 13248 -12374 -12374 14.638 14.697 6.8831 2.0836e+05 2024-05-09 16:39:14,548 INFO [main.py:798]
{rank 0/64} MD step = 352200 step time: 00:00:00.349199 Performance: 36.442 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:39:22,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352200 70440 120.27 590.62 13181 -12591 -12591 14.642 14.7 6.8855 2.0841e+05 2024-05-09 16:39:59,780 INFO [main.py:798]
{rank 0/64} MD step = 352300 step time: 00:00:00.330085 Performance: 36.443 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:40:07,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352300 70460 118.13 395.51 12947 -12552 -12552 14.648 14.702 6.887 2.0845e+05 2024-05-09 16:40:44,159 INFO [main.py:798]
{rank 0/64} MD step = 352400 step time: 00:00:00.334657 Performance: 36.443 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:40:52,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352400 70480 118.21 466.08 12956 -12490 -12490 14.651 14.707 6.8887 2.0853e+05 2024-05-09 16:41:29,612 INFO [main.py:798]
{rank 0/64} MD step = 352500 step time: 00:00:00.342788 Performance: 36.444 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:41:39,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352500 70500 120.19 720.1 13173 -12453 -12453 14.655 14.709 6.8893 2.0863e+05 2024-05-09 16:42:17,246 INFO [main.py:798]
{rank 0/64} MD step = 352600 step time: 00:00:00.345090 Performance: 36.444 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:42:23,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352600 70520 118.94 492.43 13036 -12543 -12543 14.66 14.713 6.8913 2.0867e+05 2024-05-09 16:43:02,255 INFO [main.py:798]
{rank 0/64} MD step = 352700 step time: 00:00:00.356694 Performance: 36.444 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:43:10,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352700 70540 119.95 670.63 13147 -12476 -12476 14.663 14.716 6.8936 2.0874e+05 2024-05-09 16:43:48,114 INFO [main.py:798]
{rank 0/64} MD step = 352800 step time: 00:00:00.387801 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:43:56,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352800 70560 119.9 885.04 13141 -12256 -12256 14.667 14.719 6.8972 2.0885e+05 2024-05-09 16:44:35,732 INFO [main.py:798]
{rank 0/64} MD step = 352900 step time: 00:00:00.395761 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:44:45,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352900 70580 123.19 1168.9 13501 -12332 -12332 14.67 14.722 6.8984 2.0889e+05 2024-05-09 16:45:23,267 INFO [main.py:798]
{rank 0/64} MD step = 353000 step time: 00:00:00.389997 Performance: 36.444 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:45:31,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353000 70600 122.92 1278 13472 -12194 -12194 14.675 14.725 6.9019 2.0893e+05 2024-05-09 16:46:08,209 INFO [main.py:798]
{rank 0/64} MD step = 353100 step time: 00:00:00.366705 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:46:16,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353100 70620 120.09 940.41 13162 -12222 -12222 14.681 14.73 6.9032 2.0901e+05 2024-05-09 16:46:54,578 INFO [main.py:798]
{rank 0/64} MD step = 353200 step time: 00:00:00.380591 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:47:08,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353200 70640 120.79 896.74 13239 -12342 -12342 14.684 14.735 6.9036 2.0903e+05 2024-05-09 16:47:44,895 INFO [main.py:798]
{rank 0/64} MD step = 353300 step time: 00:00:00.383504 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:47:53,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353300 70660 118.33 423.05 12969 -12546 -12546 14.689 14.737 6.9032 2.0909e+05 2024-05-09 16:48:30,434 INFO [main.py:798]
{rank 0/64} MD step = 353400 step time: 00:00:00.366199 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:48:40,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353400 70680 116.7 420.29 12790 -12370 -12370 14.692 14.74 6.9049 2.0914e+05 2024-05-09 16:49:19,374 INFO [main.py:798]
{rank 0/64} MD step = 353500 step time: 00:00:00.364561 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:49:27,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353500 70700 119.74 794.12 13124 -12330 -12330 14.696 14.745 6.9056 2.0918e+05 2024-05-09 16:50:05,549 INFO [main.py:798]
{rank 0/64} MD step = 353600 step time: 00:00:00.351999 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:50:13,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353600 70720 120.22 715.8 13177 -12461 -12461 14.699 14.75 6.9092 2.0921e+05 2024-05-09 16:50:51,513 INFO [main.py:798]
{rank 0/64} MD step = 353700 step time: 00:00:00.390026 Performance: 36.445 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-09 16:50:58,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353700 70740 119.57 792.47 13105 -12312 -12312 14.703 14.754 6.9119 2.093e+05 2024-05-09 16:51:33,371 INFO [main.py:798]
{rank 0/64} MD step = 353800 step time: 00:00:00.357234 Performance: 36.446 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 16:51:42,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353800 70760 122.74 1079.3 13452 -12373 -12373 14.707 14.758 6.9166 2.0937e+05 2024-05-09 16:52:19,584 INFO [main.py:798]
{rank 0/64} MD step = 353900 step time: 00:00:00.377184 Performance: 36.447 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 16:52:28,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353900 70780 120.75 942.68 13235 -12292 -12292 14.712 14.761 6.9199 2.0947e+05 2024-05-09 16:53:07,424 INFO [main.py:798]
{rank 0/64} MD step = 354000 step time: 00:00:00.416723 Performance: 36.447 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 16:53:14,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354000 70800 118.52 586.99 12990 -12403 -12403 14.716 14.767 6.9201 2.0951e+05 2024-05-09 16:53:51,972 INFO [main.py:798]
{rank 0/64} MD step = 354100 step time: 00:00:00.400654 Performance: 36.447 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 16:53:59,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354100 70820 121.09 917 13271 -12354 -12354 14.721 14.769 6.9202 2.0957e+05 2024-05-09 16:54:37,206 INFO [main.py:798]
{rank 0/64} MD step = 354200 step time: 00:00:00.371332 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 16:54:47,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354200 70840 119.15 742.54 13059 -12316 -12316 14.724 14.774 6.9218 2.0966e+05 2024-05-09 16:55:23,919 INFO [main.py:798]
{rank 0/64} MD step = 354300 step time: 00:00:00.379686 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 16:55:30,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354300 70860 120.05 749.42 13158 -12409 -12409 14.728 14.778 6.9236 2.0969e+05 2024-05-09 16:56:07,937 INFO [main.py:798]
{rank 0/64} MD step = 354400 step time: 00:00:00.403821 Performance: 36.449 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 16:56:20,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354400 70880 120.98 873.74 13260 -12386 -12386 14.731 14.781 6.9251 2.0976e+05 2024-05-09 16:56:58,884 INFO [main.py:798]
{rank 0/64} MD step = 354500 step time: 00:00:00.350558 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 16:57:07,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354500 70900 119.39 773.73 13085 -12311 -12311 14.736 14.784 6.9285 2.098e+05 2024-05-09 16:57:43,496 INFO [main.py:798]
{rank 0/64} MD step = 354600 step time: 00:00:00.394716 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 16:57:52,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354600 70920 119.05 635.73 13048 -12413 -12413 14.738 14.788 6.9287 2.0991e+05 2024-05-09 16:58:29,339 INFO [main.py:798]
{rank 0/64} MD step = 354700 step time: 00:00:00.383255 Performance: 36.449 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 16:58:37,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354700 70940 120.5 704.7 13207 -12502 -12502 14.742 14.792 6.9313 2.0993e+05 2024-05-09 16:59:16,710 INFO [main.py:798]
{rank 0/64} MD step = 354800 step time: 00:00:00.401590 Performance: 36.449 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 16:59:28,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354800 70960 119.53 577.58 13101 -12523 -12523 14.747 14.797 6.933 2.1002e+05 2024-05-09 17:00:06,709 INFO [main.py:798]
{rank 0/64} MD step = 354900 step time: 00:00:00.414752 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:00:21,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354900 70980 121.51 1082.6 13318 -12235 -12235 14.752 14.803 6.936 2.101e+05 2024-05-09 17:00:58,221 INFO [main.py:798]
{rank 0/64} MD step = 355000 step time: 00:00:00.359319 Performance: 36.447 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:01:06,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355000 71000 119.86 900.28 13137 -12237 -12237 14.755 14.807 6.9373 2.1013e+05 2024-05-09 17:01:43,620 INFO [main.py:798]
{rank 0/64} MD step = 355100 step time: 00:00:00.358042 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:01:55,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355100 71020 117.49 603.29 12878 -12274 -12274 14.758 14.811 6.9391 2.1022e+05 2024-05-09 17:02:31,849 INFO [main.py:798]
{rank 0/64} MD step = 355200 step time: 00:00:00.369545 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:02:41,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355200 71040 118.35 646.75 12972 -12325 -12325 14.763 14.815 6.9403 2.1027e+05 2024-05-09 17:03:17,797 INFO [main.py:798]
{rank 0/64} MD step = 355300 step time: 00:00:00.372425 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:03:27,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355300 71060 119.76 920.37 13126 -12205 -12205 14.769 14.819 6.9422 2.1038e+05 2024-05-09 17:04:05,009 INFO [main.py:798]
{rank 0/64} MD step = 355400 step time: 00:00:00.397384 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:04:12,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355400 71080 119.37 883.01 13083 -12200 -12200 14.771 14.823 6.9451 2.104e+05 2024-05-09 17:04:50,463 INFO [main.py:798]
{rank 0/64} MD step = 355500 step time: 00:00:00.387412 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:05:00,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355500 71100 117.57 563.82 12886 -12322 -12322 14.776 14.827 6.9491 2.1045e+05 2024-05-09 17:05:39,835 INFO [main.py:798]
{rank 0/64} MD step = 355600 step time: 00:00:00.384340 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:05:47,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355600 71120 119.69 729.6 13119 -12389 -12389 14.78 14.832 6.952 2.1051e+05 2024-05-09 17:06:26,641 INFO [main.py:798]
{rank 0/64} MD step = 355700 step time: 00:00:00.372246 Performance: 36.448 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:06:33,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355700 71140 121.37 834.46 13302 -12468 -12468 14.785 14.837 6.9541 2.1055e+05 2024-05-09 17:07:10,562 INFO [main.py:798]
{rank 0/64} MD step = 355800 step time: 00:00:00.359281 Performance: 36.449 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:07:18,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355800 71160 119.92 1004.8 13143 -12139 -12139 14.79 14.842 6.9553 2.1066e+05 2024-05-09 17:07:56,384 INFO [main.py:798]
{rank 0/64} MD step = 355900 step time: 00:00:00.362017 Performance: 36.449 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:08:04,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355900 71180 119.07 832.51 13051 -12218 -12218 14.792 14.845 6.9562 2.1071e+05 2024-05-09 17:08:41,742 INFO [main.py:798]
{rank 0/64} MD step = 356000 step time: 00:00:00.349030 Performance: 36.450 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:08:49,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356000 71200 120.97 958.51 13258 -12300 -12300 14.796 14.85 6.9568 2.1075e+05 2024-05-09 17:09:26,905 INFO [main.py:798]
{rank 0/64} MD step = 356100 step time: 00:00:00.358495 Performance: 36.450 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:09:34,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356100 71220 120.22 877.14 13176 -12299 -12299 14.801 14.852 6.9594 2.108e+05 2024-05-09 17:10:12,639 INFO [main.py:798]
{rank 0/64} MD step = 356200 step time: 00:00:00.361446 Performance: 36.451 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:10:20,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356200 71240 120.97 1139.2 13259 -12120 -12120 14.805 14.856 6.9622 2.1088e+05 2024-05-09 17:10:58,561 INFO [main.py:798]
{rank 0/64} MD step = 356300 step time: 00:00:00.394545 Performance: 36.451 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:11:06,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356300 71260 119.62 847.82 13110 -12262 -12262 14.807 14.86 6.9651 2.1095e+05 2024-05-09 17:11:44,967 INFO [main.py:798]
{rank 0/64} MD step = 356400 step time: 00:00:00.383805 Performance: 36.451 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:11:53,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356400 71280 119.67 688.51 13116 -12428 -12428 14.811 14.864 6.9676 2.11e+05 2024-05-09 17:12:31,663 INFO [main.py:798]
{rank 0/64} MD step = 356500 step time: 00:00:00.378324 Performance: 36.451 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:12:42,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356500 71300 119.78 968.08 13128 -12160 -12160 14.815 14.867 6.9688 2.1107e+05 2024-05-09 17:13:18,098 INFO [main.py:798]
{rank 0/64} MD step = 356600 step time: 00:00:00.403520 Performance: 36.451 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-09 17:13:25,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356600 71320 120.83 928.87 13243 -12314 -12314 14.819 14.871 6.9708 2.1112e+05 2024-05-09 17:14:01,851 INFO [main.py:798]
{rank 0/64} MD step = 356700 step time: 00:00:00.374535 Performance: 36.452 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:14:10,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356700 71340 120.59 826.96 13216 -12389 -12389 14.823 14.874 6.9741 2.1117e+05 2024-05-09 17:14:46,614 INFO [main.py:798]
{rank 0/64} MD step = 356800 step time: 00:00:00.395792 Performance: 36.453 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:14:56,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356800 71360 119.82 875.25 13133 -12258 -12258 14.828 14.88 6.9762 2.1126e+05 2024-05-09 17:15:33,353 INFO [main.py:798]
{rank 0/64} MD step = 356900 step time: 00:00:00.366914 Performance: 36.453 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:15:41,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356900 71380 119.84 955.51 13134 -12179 -12179 14.834 14.884 6.9772 2.1131e+05 2024-05-09 17:16:20,275 INFO [main.py:798]
{rank 0/64} MD step = 357000 step time: 00:00:00.375597 Performance: 36.453 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:16:27,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357000 71400 120.89 1048.9 13249 -12200 -12200 14.837 14.888 6.9779 2.1137e+05 2024-05-09 17:17:06,256 INFO [main.py:798]
{rank 0/64} MD step = 357100 step time: 00:00:00.364296 Performance: 36.453 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:17:14,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357100 71420 121.01 979.28 13263 -12284 -12284 14.838 14.891 6.9795 2.1142e+05 2024-05-09 17:17:52,236 INFO [main.py:798]
{rank 0/64} MD step = 357200 step time: 00:00:00.373779 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:17:57,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357200 71440 119.4 781.6 13087 -12305 -12305 14.843 14.896 6.9811 2.1146e+05 2024-05-09 17:18:38,152 INFO [main.py:798]
{rank 0/64} MD step = 357300 step time: 00:00:00.369570 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:18:52,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357300 71460 118.69 648.38 13009 -12360 -12360 14.847 14.9 6.9845 2.1154e+05 2024-05-09 17:19:28,868 INFO [main.py:798]
{rank 0/64} MD step = 357400 step time: 00:00:00.361001 Performance: 36.453 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:19:36,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357400 71480 117.88 622.02 12920 -12298 -12298 14.852 14.903 6.9891 2.1161e+05 2024-05-09 17:20:12,439 INFO [main.py:798]
{rank 0/64} MD step = 357500 step time: 00:00:00.392449 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:20:22,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357500 71500 119.44 975.7 13091 -12115 -12115 14.858 14.907 6.9921 2.1166e+05 2024-05-09 17:20:59,950 INFO [main.py:798]
{rank 0/64} MD step = 357600 step time: 00:00:00.384896 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:21:10,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357600 71520 120.1 1083.7 13163 -12079 -12079 14.862 14.912 6.9952 2.1172e+05 2024-05-09 17:21:47,679 INFO [main.py:798]
{rank 0/64} MD step = 357700 step time: 00:00:00.376075 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:21:54,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357700 71540 121.32 1081.3 13297 -12216 -12216 14.866 14.915 6.9984 2.1177e+05 2024-05-09 17:22:32,942 INFO [main.py:798]
{rank 0/64} MD step = 357800 step time: 00:00:00.383734 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:22:42,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357800 71560 120.86 1187.7 13247 -12059 -12059 14.87 14.918 6.9984 2.118e+05 2024-05-09 17:23:20,496 INFO [main.py:798]
{rank 0/64} MD step = 357900 step time: 00:00:00.378056 Performance: 36.454 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:23:28,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357900 71580 120.89 1065.2 13250 -12185 -12185 14.876 14.921 7.0005 2.1186e+05 2024-05-09 17:24:06,160 INFO [main.py:798]
{rank 0/64} MD step = 358000 step time: 00:00:00.395440 Performance: 36.455 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:24:15,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358000 71600 121.4 1119.1 13305 -12186 -12186 14.88 14.923 7.0019 2.119e+05 2024-05-09 17:24:53,085 INFO [main.py:798]
{rank 0/64} MD step = 358100 step time: 00:00:00.355427 Performance: 36.455 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:25:00,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358100 71620 119.9 922.32 13141 -12219 -12219 14.886 14.928 7.005 2.1196e+05 2024-05-09 17:25:40,319 INFO [main.py:798]
{rank 0/64} MD step = 358200 step time: 00:00:00.351215 Performance: 36.455 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:25:47,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358200 71640 121.06 1107.5 13268 -12161 -12161 14.891 14.933 7.0048 2.1205e+05 2024-05-09 17:26:26,367 INFO [main.py:798]
{rank 0/64} MD step = 358300 step time: 00:00:00.347744 Performance: 36.455 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:26:35,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358300 71660 119.72 857.42 13122 -12264 -12264 14.896 14.937 7.0067 2.1208e+05 2024-05-09 17:27:12,747 INFO [main.py:798]
{rank 0/64} MD step = 358400 step time: 00:00:00.346013 Performance: 36.455 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:27:19,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358400 71680 121.85 1055 13355 -12300 -12300 14.899 14.942 7.0083 2.1215e+05 2024-05-09 17:27:57,068 INFO [main.py:798]
{rank 0/64} MD step = 358500 step time: 00:00:00.340283 Performance: 36.456 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:28:06,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358500 71700 120.12 942.91 13165 -12222 -12222 14.903 14.945 7.0101 2.1221e+05 2024-05-09 17:28:42,992 INFO [main.py:798]
{rank 0/64} MD step = 358600 step time: 00:00:00.344588 Performance: 36.456 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:28:53,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358600 71720 119.32 730.93 13077 -12346 -12346 14.909 14.95 7.0122 2.1224e+05 2024-05-09 17:29:31,944 INFO [main.py:798]
{rank 0/64} MD step = 358700 step time: 00:00:00.363835 Performance: 36.456 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:29:42,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358700 71740 118.94 627.47 13036 -12409 -12409 14.911 14.953 7.0141 2.1233e+05 2024-05-09 17:30:18,563 INFO [main.py:798]
{rank 0/64} MD step = 358800 step time: 00:00:00.356901 Performance: 36.456 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:30:28,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358800 71760 119.2 666.55 13065 -12398 -12398 14.914 14.958 7.0146 2.1238e+05 2024-05-09 17:31:04,383 INFO [main.py:798]
{rank 0/64} MD step = 358900 step time: 00:00:00.355536 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:31:13,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358900 71780 122.79 1109.9 13458 -12348 -12348 14.919 14.961 7.0161 2.1243e+05 2024-05-09 17:31:50,822 INFO [main.py:798]
{rank 0/64} MD step = 359000 step time: 00:00:00.388752 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:31:59,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359000 71800 120.19 1002.8 13173 -12171 -12171 14.924 14.966 7.0151 2.1249e+05 2024-05-09 17:32:36,201 INFO [main.py:798]
{rank 0/64} MD step = 359100 step time: 00:00:00.379524 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:32:43,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359100 71820 119.96 574.34 13148 -12573 -12573 14.93 14.971 7.0183 2.1249e+05 2024-05-09 17:33:21,168 INFO [main.py:798]
{rank 0/64} MD step = 359200 step time: 00:00:00.359158 Performance: 36.458 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:33:28,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359200 71840 121.64 833.64 13331 -12498 -12498 14.933 14.975 7.0204 2.1255e+05 2024-05-09 17:34:06,026 INFO [main.py:798]
{rank 0/64} MD step = 359300 step time: 00:00:00.370863 Performance: 36.458 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:34:16,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359300 71860 121.02 824.57 13264 -12439 -12439 14.938 14.979 7.022 2.1263e+05 2024-05-09 17:34:53,863 INFO [main.py:798]
{rank 0/64} MD step = 359400 step time: 00:00:00.373212 Performance: 36.458 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:35:01,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359400 71880 120.37 810.6 13193 -12382 -12382 14.943 14.98 7.0254 2.1269e+05 2024-05-09 17:35:38,964 INFO [main.py:798]
{rank 0/64} MD step = 359500 step time: 00:00:00.353777 Performance: 36.459 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:35:47,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359500 71900 118.76 613.95 13017 -12403 -12403 14.948 14.984 7.0264 2.1275e+05 2024-05-09 17:36:24,218 INFO [main.py:798]
{rank 0/64} MD step = 359600 step time: 00:00:00.364197 Performance: 36.459 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:36:31,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359600 71920 122.05 973.12 13377 -12404 -12404 14.953 14.988 7.0276 2.1281e+05 2024-05-09 17:37:08,215 INFO [main.py:798]
{rank 0/64} MD step = 359700 step time: 00:00:00.336756 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:37:18,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359700 71940 118.93 666.46 13035 -12368 -12368 14.958 14.992 7.0293 2.129e+05 2024-05-09 17:37:56,044 INFO [main.py:798]
{rank 0/64} MD step = 359800 step time: 00:00:00.336969 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:38:03,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359800 71960 119.63 970.59 13112 -12141 -12141 14.963 14.997 7.0312 2.1295e+05 2024-05-09 17:38:40,434 INFO [main.py:798]
{rank 0/64} MD step = 359900 step time: 00:00:00.341775 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:38:47,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359900 71980 120.23 831.1 13178 -12347 -12347 14.968 15.002 7.0327 2.1302e+05 2024-05-09 17:39:26,912 INFO [main.py:798]
{rank 0/64} MD step = 360000 step time: 00:00:00.362615 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:39:57,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360000 72000 121.25 877.53 13290 -12412 -12412 14.975 15.005 7.0338 2.1308e+05 2024-05-09 17:40:37,490 INFO [main.py:798]
{rank 0/64} MD step = 360100 step time: 00:00:00.376120 Performance: 36.456 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:40:47,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360100 72020 121.33 860.69 13298 -12438 -12438 14.981 15.009 7.0375 2.1315e+05 2024-05-09 17:41:24,897 INFO [main.py:798]
{rank 0/64} MD step = 360200 step time: 00:00:00.388114 Performance: 36.456 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:41:32,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360200 72040 119.35 560.28 13081 -12521 -12521 14.987 15.013 7.0372 2.1319e+05 2024-05-09 17:42:09,409 INFO [main.py:798]
{rank 0/64} MD step = 360300 step time: 00:00:00.353604 Performance: 36.456 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:42:19,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360300 72060 118.5 561.25 12987 -12426 -12426 14.992 15.019 7.0391 2.1325e+05 2024-05-09 17:42:56,354 INFO [main.py:798]
{rank 0/64} MD step = 360400 step time: 00:00:00.365632 Performance: 36.456 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:43:01,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360400 72080 119.47 588.97 13094 -12505 -12505 14.997 15.024 7.0407 2.1334e+05 2024-05-09 17:43:40,417 INFO [main.py:798]
{rank 0/64} MD step = 360500 step time: 00:00:00.379597 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:43:50,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360500 72100 118.82 499.44 13022 -12523 -12523 15 15.03 7.0415 2.1338e+05 2024-05-09 17:44:27,957 INFO [main.py:798]
{rank 0/64} MD step = 360600 step time: 00:00:00.361695 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:44:35,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360600 72120 120.73 676.4 13232 -12556 -12556 15.004 15.034 7.0421 2.1345e+05 2024-05-09 17:45:13,576 INFO [main.py:798]
{rank 0/64} MD step = 360700 step time: 00:00:00.322930 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:45:22,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360700 72140 119.73 689.98 13123 -12433 -12433 15.008 15.039 7.0436 2.1353e+05 2024-05-09 17:46:01,290 INFO [main.py:798]
{rank 0/64} MD step = 360800 step time: 00:00:00.350473 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:46:15,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360800 72160 120.15 545.91 13169 -12623 -12623 15.014 15.043 7.0446 2.1358e+05 2024-05-09 17:46:51,967 INFO [main.py:798]
{rank 0/64} MD step = 360900 step time: 00:00:00.356905 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:47:02,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360900 72180 120.1 502.65 13163 -12660 -12660 15.018 15.048 7.0459 2.1363e+05 2024-05-09 17:47:39,785 INFO [main.py:798]
{rank 0/64} MD step = 361000 step time: 00:00:00.358288 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:47:51,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361000 72200 118.81 466.83 13022 -12555 -12555 15.025 15.051 7.0484 2.1369e+05 2024-05-09 17:48:28,238 INFO [main.py:798]
{rank 0/64} MD step = 361100 step time: 00:00:00.386882 Performance: 36.456 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:48:38,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361100 72220 119.61 690.49 13110 -12419 -12419 15.029 15.052 7.0497 2.1376e+05 2024-05-09 17:49:16,072 INFO [main.py:798]
{rank 0/64} MD step = 361200 step time: 00:00:00.425945 Performance: 36.456 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:49:24,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361200 72240 118.75 486.11 13015 -12529 -12529 15.031 15.055 7.051 2.1382e+05 2024-05-09 17:50:01,220 INFO [main.py:798]
{rank 0/64} MD step = 361300 step time: 00:00:00.395270 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:50:09,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361300 72260 120.41 651.63 13197 -12545 -12545 15.034 15.058 7.0518 2.1388e+05 2024-05-09 17:50:46,085 INFO [main.py:798]
{rank 0/64} MD step = 361400 step time: 00:00:00.383303 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:50:55,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361400 72280 121.85 833.3 13355 -12522 -12522 15.038 15.062 7.0544 2.1392e+05 2024-05-09 17:51:35,305 INFO [main.py:798]
{rank 0/64} MD step = 361500 step time: 00:00:00.376574 Performance: 36.457 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:51:42,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361500 72300 120.16 685.62 13170 -12484 -12484 15.044 15.065 7.0541 2.1399e+05 2024-05-09 17:52:18,876 INFO [main.py:798]
{rank 0/64} MD step = 361600 step time: 00:00:00.350869 Performance: 36.458 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:52:26,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361600 72320 120.64 596.16 13223 -12627 -12627 15.049 15.068 7.0562 2.1403e+05 2024-05-09 17:53:03,985 INFO [main.py:798]
{rank 0/64} MD step = 361700 step time: 00:00:00.425805 Performance: 36.458 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:53:13,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361700 72340 120.82 706.27 13242 -12536 -12536 15.053 15.072 7.0564 2.1413e+05 2024-05-09 17:53:50,348 INFO [main.py:798]
{rank 0/64} MD step = 361800 step time: 00:00:00.389499 Performance: 36.458 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:53:59,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361800 72360 121.58 831.41 13325 -12493 -12493 15.058 15.075 7.0566 2.1419e+05 2024-05-09 17:54:41,142 INFO [main.py:798]
{rank 0/64} MD step = 361900 step time: 00:00:00.394659 Performance: 36.458 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:54:50,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361900 72380 119.53 551.3 13101 -12549 -12549 15.063 15.078 7.0575 2.1423e+05 2024-05-09 17:55:28,265 INFO [main.py:798]
{rank 0/64} MD step = 362000 step time: 00:00:00.386519 Performance: 36.458 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:55:35,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362000 72400 120.23 838.27 13178 -12339 -12339 15.065 15.082 7.059 2.1429e+05 2024-05-09 17:56:14,366 INFO [main.py:798]
{rank 0/64} MD step = 362100 step time: 00:00:00.371852 Performance: 36.458 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:56:23,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362100 72420 119.55 584.68 13103 -12518 -12518 15.067 15.085 7.0618 2.1433e+05 2024-05-09 17:57:00,766 INFO [main.py:798]
{rank 0/64} MD step = 362200 step time: 00:00:00.372426 Performance: 36.458 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:57:08,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362200 72440 121.95 897.12 13366 -12468 -12468 15.071 15.089 7.0647 2.1441e+05 2024-05-09 17:57:46,103 INFO [main.py:798]
{rank 0/64} MD step = 362300 step time: 00:00:00.361571 Performance: 36.459 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:57:55,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362300 72460 120.81 698.09 13241 -12542 -12542 15.076 15.093 7.0678 2.1443e+05 2024-05-09 17:58:31,542 INFO [main.py:798]
{rank 0/64} MD step = 362400 step time: 00:00:00.367584 Performance: 36.459 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:58:41,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362400 72480 120.79 793.88 13239 -12445 -12445 15.081 15.097 7.0686 2.1449e+05 2024-05-09 17:59:18,033 INFO [main.py:798]
{rank 0/64} MD step = 362500 step time: 00:00:00.388159 Performance: 36.459 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 17:59:25,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362500 72500 120.36 710.82 13192 -12481 -12481 15.086 15.101 7.07 2.1455e+05 2024-05-09 18:00:03,710 INFO [main.py:798]
{rank 0/64} MD step = 362600 step time: 00:00:00.397602 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:00:11,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362600 72520 122.85 929.23 13465 -12536 -12536 15.088 15.106 7.0727 2.146e+05 2024-05-09 18:00:47,589 INFO [main.py:798]
{rank 0/64} MD step = 362700 step time: 00:00:00.394399 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:00:57,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362700 72540 121.31 772.17 13296 -12524 -12524 15.094 15.109 7.0749 2.1467e+05 2024-05-09 18:01:36,003 INFO [main.py:798]
{rank 0/64} MD step = 362800 step time: 00:00:00.399891 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:01:44,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362800 72560 121.31 679.49 13296 -12616 -12616 15.099 15.114 7.0768 2.1475e+05 2024-05-09 18:02:23,531 INFO [main.py:798]
{rank 0/64} MD step = 362900 step time: 00:00:00.361101 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:02:34,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362900 72580 119.48 659.95 13095 -12435 -12435 15.104 15.118 7.0795 2.1482e+05 2024-05-09 18:03:11,416 INFO [main.py:798]
{rank 0/64} MD step = 363000 step time: 00:00:00.383638 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:03:17,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363000 72600 118.96 461.17 13038 -12577 -12577 15.109 15.12 7.0814 2.1489e+05 2024-05-09 18:03:55,171 INFO [main.py:798]
{rank 0/64} MD step = 363100 step time: 00:00:00.364488 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:04:06,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363100 72620 120.41 685.55 13197 -12511 -12511 15.112 15.124 7.0837 2.1491e+05 2024-05-09 18:04:47,199 INFO [main.py:798]
{rank 0/64} MD step = 363200 step time: 00:00:00.374989 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:04:57,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363200 72640 118.08 572.85 12942 -12369 -12369 15.117 15.126 7.0845 2.1497e+05 2024-05-09 18:05:35,323 INFO [main.py:798]
{rank 0/64} MD step = 363300 step time: 00:00:00.333321 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:05:43,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363300 72660 120.4 764.36 13196 -12432 -12432 15.122 15.13 7.0863 2.1508e+05 2024-05-09 18:06:21,848 INFO [main.py:798]
{rank 0/64} MD step = 363400 step time: 00:00:00.386427 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:06:29,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363400 72680 121.52 883.22 13318 -12435 -12435 15.127 15.136 7.0883 2.1512e+05 2024-05-09 18:07:07,023 INFO [main.py:798]
{rank 0/64} MD step = 363500 step time: 00:00:00.379824 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:07:14,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363500 72700 120.76 929.71 13235 -12305 -12305 15.132 15.14 7.0897 2.1516e+05 2024-05-09 18:07:53,268 INFO [main.py:798]
{rank 0/64} MD step = 363600 step time: 00:00:00.346743 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:08:01,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363600 72720 119.33 725.61 13078 -12353 -12353 15.137 15.142 7.0926 2.1521e+05 2024-05-09 18:08:38,917 INFO [main.py:798]
{rank 0/64} MD step = 363700 step time: 00:00:00.355922 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:08:47,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363700 72740 119.44 777.32 13091 -12314 -12314 15.143 15.147 7.0963 2.1527e+05 2024-05-09 18:09:23,253 INFO [main.py:798]
{rank 0/64} MD step = 363800 step time: 00:00:00.375069 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:09:31,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363800 72760 120.23 863.65 13177 -12314 -12314 15.147 15.15 7.1003 2.1534e+05 2024-05-09 18:10:11,713 INFO [main.py:798]
{rank 0/64} MD step = 363900 step time: 00:00:00.425427 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:10:18,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363900 72780 117.64 582.15 12894 -12311 -12311 15.152 15.153 7.1034 2.1536e+05 2024-05-09 18:10:56,883 INFO [main.py:798]
{rank 0/64} MD step = 364000 step time: 00:00:00.361151 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:11:08,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364000 72800 119.65 771.4 13114 -12343 -12343 15.156 15.157 7.1071 2.1543e+05 2024-05-09 18:11:44,433 INFO [main.py:798]
{rank 0/64} MD step = 364100 step time: 00:00:00.368455 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:11:53,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364100 72820 119.78 925.55 13128 -12203 -12203 15.16 15.159 7.1092 2.155e+05 2024-05-09 18:12:32,318 INFO [main.py:798]
{rank 0/64} MD step = 364200 step time: 00:00:00.370677 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:12:41,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364200 72840 120.03 1235.6 13155 -11920 -11920 15.166 15.164 7.1117 2.1552e+05 2024-05-09 18:13:18,276 INFO [main.py:798]
{rank 0/64} MD step = 364300 step time: 00:00:00.365631 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:13:27,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364300 72860 119.78 1165.7 13128 -11963 -11963 15.173 15.171 7.1129 2.1559e+05 2024-05-09 18:14:04,787 INFO [main.py:798]
{rank 0/64} MD step = 364400 step time: 00:00:00.395039 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:14:11,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364400 72880 121.51 1167.2 13318 -12151 -12151 15.176 15.173 7.1152 2.1565e+05 2024-05-09 18:14:48,912 INFO [main.py:798]
{rank 0/64} MD step = 364500 step time: 00:00:00.385160 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:14:59,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364500 72900 120.32 972.84 13188 -12215 -12215 15.18 15.177 7.1165 2.1567e+05 2024-05-09 18:15:34,176 INFO [main.py:798]
{rank 0/64} MD step = 364600 step time: 00:00:00.372537 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:15:41,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364600 72920 121.06 1067.3 13269 -12201 -12201 15.184 15.179 7.1197 2.1571e+05 2024-05-09 18:16:18,954 INFO [main.py:798]
{rank 0/64} MD step = 364700 step time: 00:00:00.366335 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:16:27,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364700 72940 119.76 1121.8 13126 -12005 -12005 15.189 15.182 7.121 2.1577e+05 2024-05-09 18:17:04,909 INFO [main.py:798]
{rank 0/64} MD step = 364800 step time: 00:00:00.347057 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:17:15,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364800 72960 119.03 921.96 13045 -12123 -12123 15.194 15.187 7.1222 2.1581e+05 2024-05-09 18:17:51,642 INFO [main.py:798]
{rank 0/64} MD step = 364900 step time: 00:00:00.339104 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:18:03,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364900 72980 120.26 1147.5 13181 -12033 -12033 15.197 15.191 7.1253 2.1588e+05 2024-05-09 18:18:40,310 INFO [main.py:798]
{rank 0/64} MD step = 365000 step time: 00:00:00.366665 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:18:47,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365000 73000 120.98 1184.2 13259 -12075 -12075 15.202 15.195 7.129 2.1597e+05 2024-05-09 18:19:28,639 INFO [main.py:798]
{rank 0/64} MD step = 365100 step time: 00:00:00.408967 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:19:35,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365100 73020 121.39 1329.6 13305 -11975 -11975 15.207 15.2 7.13 2.1603e+05 2024-05-09 18:20:12,515 INFO [main.py:798]
{rank 0/64} MD step = 365200 step time: 00:00:00.356704 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:20:26,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365200 73040 120.9 1171.5 13251 -12079 -12079 15.211 15.203 7.1314 2.1607e+05 2024-05-09 18:21:02,565 INFO [main.py:798]
{rank 0/64} MD step = 365300 step time: 00:00:00.423869 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:21:11,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365300 73060 120.27 1092.6 13181 -12089 -12089 15.215 15.206 7.1337 2.1615e+05 2024-05-09 18:21:49,986 INFO [main.py:798]
{rank 0/64} MD step = 365400 step time: 00:00:00.369953 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:22:00,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365400 73080 119.61 915.28 13109 -12194 -12194 15.218 15.211 7.1361 2.1622e+05 2024-05-09 18:22:36,797 INFO [main.py:798]
{rank 0/64} MD step = 365500 step time: 00:00:00.367261 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:22:45,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365500 73100 120.33 1118.2 13188 -12070 -12070 15.222 15.216 7.1386 2.1626e+05 2024-05-09 18:23:22,048 INFO [main.py:798]
{rank 0/64} MD step = 365600 step time: 00:00:00.393515 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:23:30,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365600 73120 120.85 1339.1 13245 -11906 -11906 15.228 15.22 7.1418 2.1628e+05 2024-05-09 18:24:08,973 INFO [main.py:798]
{rank 0/64} MD step = 365700 step time: 00:00:00.419385 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:24:17,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365700 73140 118.85 967.72 13027 -12059 -12059 15.231 15.226 7.1438 2.1635e+05 2024-05-09 18:24:54,994 INFO [main.py:798]
{rank 0/64} MD step = 365800 step time: 00:00:00.384804 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:25:04,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365800 73160 120.41 1086.8 13197 -12110 -12110 15.233 15.231 7.1467 2.1639e+05 2024-05-09 18:25:41,087 INFO [main.py:798]
{rank 0/64} MD step = 365900 step time: 00:00:00.361222 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:25:50,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365900 73180 117.63 747.15 12892 -12145 -12145 15.236 15.233 7.1487 2.1645e+05 2024-05-09 18:26:27,395 INFO [main.py:798]
{rank 0/64} MD step = 366000 step time: 00:00:00.387312 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:26:44,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366000 73200 119.49 1154.1 13096 -11942 -11942 15.241 15.238 7.1496 2.1654e+05 2024-05-09 18:27:24,997 INFO [main.py:798]
{rank 0/64} MD step = 366100 step time: 00:00:00.370538 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:27:38,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366100 73220 120.24 1114.5 13179 -12064 -12064 15.245 15.24 7.152 2.1658e+05 2024-05-09 18:28:15,500 INFO [main.py:798]
{rank 0/64} MD step = 366200 step time: 00:00:00.371827 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:28:24,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366200 73240 120.14 1017.6 13168 -12150 -12150 15.251 15.244 7.1532 2.1664e+05 2024-05-09 18:29:01,299 INFO [main.py:798]
{rank 0/64} MD step = 366300 step time: 00:00:00.348493 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:29:12,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366300 73260 121.41 1188.7 13306 -12118 -12118 15.254 15.249 7.1568 2.1667e+05 2024-05-09 18:29:52,022 INFO [main.py:798]
{rank 0/64} MD step = 366400 step time: 00:00:00.330011 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:30:10,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366400 73280 120.61 1178.5 13219 -12041 -12041 15.258 15.253 7.1594 2.1675e+05 2024-05-09 18:30:48,536 INFO [main.py:798]
{rank 0/64} MD step = 366500 step time: 00:00:00.384742 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:30:56,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366500 73300 119.38 1038.9 13084 -12045 -12045 15.266 15.257 7.1627 2.1679e+05 2024-05-09 18:31:34,388 INFO [main.py:798]
{rank 0/64} MD step = 366600 step time: 00:00:00.368931 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:31:42,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366600 73320 121.52 1356.7 13319 -11962 -11962 15.272 15.262 7.1645 2.1683e+05 2024-05-09 18:32:19,947 INFO [main.py:798]
{rank 0/64} MD step = 366700 step time: 00:00:00.360953 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:32:26,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366700 73340 120.7 1458.7 13229 -11771 -11771 15.277 15.266 7.1678 2.169e+05 2024-05-09 18:33:06,100 INFO [main.py:798]
{rank 0/64} MD step = 366800 step time: 00:00:00.382041 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:33:14,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366800 73360 119.18 1032.8 13062 -12029 -12029 15.282 15.272 7.1692 2.1691e+05 2024-05-09 18:33:50,690 INFO [main.py:798]
{rank 0/64} MD step = 366900 step time: 00:00:00.353337 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:33:59,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366900 73380 117.63 861.53 12892 -12030 -12030 15.287 15.275 7.1723 2.1696e+05 2024-05-09 18:34:36,538 INFO [main.py:798]
{rank 0/64} MD step = 367000 step time: 00:00:00.395764 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:34:42,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367000 73400 119.32 1254.1 13077 -11823 -11823 15.29 15.278 7.1742 2.1704e+05 2024-05-09 18:35:23,845 INFO [main.py:798]
{rank 0/64} MD step = 367100 step time: 00:00:00.401338 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:35:45,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367100 73420 118.35 922.15 12971 -12049 -12049 15.295 15.281 7.1755 2.1709e+05 2024-05-09 18:36:22,690 INFO [main.py:798]
{rank 0/64} MD step = 367200 step time: 00:00:00.372968 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:36:28,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367200 73440 120.08 1062.6 13161 -12098 -12098 15.301 15.284 7.1791 2.1713e+05 2024-05-09 18:37:07,073 INFO [main.py:798]
{rank 0/64} MD step = 367300 step time: 00:00:00.366031 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:37:16,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367300 73460 118.53 741.61 12991 -12249 -12249 15.305 15.289 7.1805 2.1718e+05 2024-05-09 18:37:54,592 INFO [main.py:798]
{rank 0/64} MD step = 367400 step time: 00:00:00.380327 Performance: 36.460 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:38:01,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367400 73480 118.52 957.03 12990 -12033 -12033 15.309 15.294 7.1841 2.1725e+05 2024-05-09 18:38:39,412 INFO [main.py:798]
{rank 0/64} MD step = 367500 step time: 00:00:00.365479 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:38:47,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367500 73500 120.47 1184.6 13204 -12019 -12019 15.315 15.299 7.1869 2.1729e+05 2024-05-09 18:39:24,457 INFO [main.py:798]
{rank 0/64} MD step = 367600 step time: 00:00:00.334342 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:39:30,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367600 73520 118.32 980.22 12968 -11988 -11988 15.321 15.303 7.1899 2.1734e+05 2024-05-09 18:40:09,076 INFO [main.py:798]
{rank 0/64} MD step = 367700 step time: 00:00:00.379150 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:40:21,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367700 73540 119.22 1137 13067 -11930 -11930 15.326 15.306 7.1934 2.1742e+05 2024-05-09 18:41:00,272 INFO [main.py:798]
{rank 0/64} MD step = 367800 step time: 00:00:00.400617 Performance: 36.461 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:41:08,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367800 73560 121.75 1419.5 13344 -11924 -11924 15.332 15.311 7.1963 2.1744e+05 2024-05-09 18:41:46,514 INFO [main.py:798]
{rank 0/64} MD step = 367900 step time: 00:00:00.380013 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:41:53,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367900 73580 119.23 1037.4 13067 -12030 -12030 15.336 15.312 7.1976 2.1751e+05 2024-05-09 18:42:31,872 INFO [main.py:798]
{rank 0/64} MD step = 368000 step time: 00:00:00.392292 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:42:39,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368000 73600 120.36 1189.6 13192 -12002 -12002 15.341 15.316 7.2 2.1753e+05 2024-05-09 18:43:17,579 INFO [main.py:798]
{rank 0/64} MD step = 368100 step time: 00:00:00.377061 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:43:24,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368100 73620 119.62 1066.9 13110 -12043 -12043 15.346 15.318 7.2027 2.1758e+05 2024-05-09 18:44:03,588 INFO [main.py:798]
{rank 0/64} MD step = 368200 step time: 00:00:00.400943 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:44:10,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368200 73640 117.6 879.5 12890 -12010 -12010 15.35 15.321 7.2057 2.1763e+05 2024-05-09 18:44:48,678 INFO [main.py:798]
{rank 0/64} MD step = 368300 step time: 00:00:00.369187 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:44:54,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368300 73660 118.88 954.38 13030 -12076 -12076 15.354 15.324 7.2081 2.1767e+05 2024-05-09 18:45:31,535 INFO [main.py:798]
{rank 0/64} MD step = 368400 step time: 00:00:00.406953 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:45:39,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368400 73680 120.09 1152.6 13161 -12009 -12009 15.36 15.328 7.2103 2.1775e+05 2024-05-09 18:46:19,157 INFO [main.py:798]
{rank 0/64} MD step = 368500 step time: 00:00:00.404409 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:46:27,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368500 73700 122.29 1567.8 13403 -11835 -11835 15.365 15.334 7.2122 2.178e+05 2024-05-09 18:47:04,960 INFO [main.py:798]
{rank 0/64} MD step = 368600 step time: 00:00:00.371413 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:47:11,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368600 73720 120.56 1060.8 13214 -12153 -12153 15.37 15.339 7.2156 2.1783e+05 2024-05-09 18:47:51,132 INFO [main.py:798]
{rank 0/64} MD step = 368700 step time: 00:00:00.363038 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:47:58,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368700 73740 119.86 989.26 13137 -12148 -12148 15.372 15.341 7.2183 2.1787e+05 2024-05-09 18:48:37,317 INFO [main.py:798]
{rank 0/64} MD step = 368800 step time: 00:00:00.369926 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:48:44,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368800 73760 119.46 939.03 13093 -12154 -12154 15.375 15.346 7.2213 2.1792e+05 2024-05-09 18:49:26,146 INFO [main.py:798]
{rank 0/64} MD step = 368900 step time: 00:00:00.369421 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:49:34,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368900 73780 119.82 989.37 13132 -12143 -12143 15.378 15.351 7.2226 2.1801e+05 2024-05-09 18:50:13,064 INFO [main.py:798]
{rank 0/64} MD step = 369000 step time: 00:00:00.370963 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:50:21,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369000 73800 119.2 998.09 13065 -12067 -12067 15.381 15.357 7.224 2.1805e+05 2024-05-09 18:50:56,953 INFO [main.py:798]
{rank 0/64} MD step = 369100 step time: 00:00:00.347772 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:51:07,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369100 73820 119.74 1035.9 13124 -12088 -12088 15.385 15.36 7.2251 2.1808e+05 2024-05-09 18:51:44,758 INFO [main.py:798]
{rank 0/64} MD step = 369200 step time: 00:00:00.342415 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:51:54,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369200 73840 120.63 940.37 13221 -12281 -12281 15.389 15.363 7.2253 2.1814e+05 2024-05-09 18:52:34,732 INFO [main.py:798]
{rank 0/64} MD step = 369300 step time: 00:00:00.349920 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:52:42,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369300 73860 119.97 990.97 13149 -12158 -12158 15.395 15.366 7.2266 2.1818e+05 2024-05-09 18:53:20,290 INFO [main.py:798]
{rank 0/64} MD step = 369400 step time: 00:00:00.386697 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:53:27,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369400 73880 119.89 971.53 13140 -12169 -12169 15.399 15.37 7.231 2.1823e+05 2024-05-09 18:54:06,362 INFO [main.py:798]
{rank 0/64} MD step = 369500 step time: 00:00:00.388503 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:54:22,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369500 73900 121.74 1090.1 13343 -12252 -12252 15.404 15.375 7.2334 2.1829e+05 2024-05-09 18:55:03,055 INFO [main.py:798]
{rank 0/64} MD step = 369600 step time: 00:00:00.375810 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:55:10,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369600 73920 119.75 1003.9 13124 -12120 -12120 15.407 15.379 7.2344 2.1835e+05 2024-05-09 18:55:49,179 INFO [main.py:798]
{rank 0/64} MD step = 369700 step time: 00:00:00.377985 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:55:56,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369700 73940 121.84 1240.6 13354 -12113 -12113 15.412 15.384 7.238 2.1838e+05 2024-05-09 18:56:32,077 INFO [main.py:798]
{rank 0/64} MD step = 369800 step time: 00:00:00.382084 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:56:38,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369800 73960 120.43 1123.4 13199 -12076 -12076 15.416 15.387 7.2393 2.1844e+05 2024-05-09 18:57:16,214 INFO [main.py:798]
{rank 0/64} MD step = 369900 step time: 00:00:00.373694 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:57:21,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369900 73980 119.74 1047.7 13124 -12076 -12076 15.418 15.391 7.2417 2.1853e+05 2024-05-09 18:58:01,563 INFO [main.py:798]
{rank 0/64} MD step = 370000 step time: 00:00:00.384081 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:58:13,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370000 74000 118.48 882.9 12986 -12103 -12103 15.421 15.396 7.2447 2.1856e+05 2024-05-09 18:58:50,995 INFO [main.py:798]
{rank 0/64} MD step = 370100 step time: 00:00:00.383040 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:58:58,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370100 74020 119.18 1027.9 13062 -12034 -12034 15.425 15.4 7.2449 2.1863e+05 2024-05-09 18:59:35,907 INFO [main.py:798]
{rank 0/64} MD step = 370200 step time: 00:00:00.392184 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 18:59:44,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370200 74040 122.13 1234.4 13385 -12151 -12151 15.43 15.404 7.2456 2.1866e+05 2024-05-09 19:00:22,525 INFO [main.py:798]
{rank 0/64} MD step = 370300 step time: 00:00:00.376132 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:00:30,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370300 74060 120.93 930.36 13254 -12324 -12324 15.435 15.407 7.2484 2.1873e+05 2024-05-09 19:01:12,666 INFO [main.py:798]
{rank 0/64} MD step = 370400 step time: 00:00:00.323926 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:01:34,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370400 74080 119.93 977.85 13144 -12166 -12166 15.442 15.41 7.2499 2.1877e+05 2024-05-09 19:02:11,666 INFO [main.py:798]
{rank 0/64} MD step = 370500 step time: 00:00:00.376106 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:02:20,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370500 74100 119.92 1187.5 13144 -11956 -11956 15.444 15.414 7.2514 2.1883e+05 2024-05-09 19:02:59,243 INFO [main.py:798]
{rank 0/64} MD step = 370600 step time: 00:00:00.385184 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:03:05,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370600 74120 119.26 1018.7 13071 -12053 -12053 15.448 15.416 7.254 2.1889e+05 2024-05-09 19:03:44,640 INFO [main.py:798]
{rank 0/64} MD step = 370700 step time: 00:00:00.370375 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:03:54,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370700 74140 118.86 928.05 13028 -12099 -12099 15.454 15.421 7.2566 2.1894e+05 2024-05-09 19:04:34,419 INFO [main.py:798]
{rank 0/64} MD step = 370800 step time: 00:00:00.367017 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:04:46,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370800 74160 120.27 1070.3 13181 -12111 -12111 15.459 15.425 7.2596 2.1901e+05 2024-05-09 19:05:25,723 INFO [main.py:798]
{rank 0/64} MD step = 370900 step time: 00:00:00.355467 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:05:34,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370900 74180 118.89 815.64 13030 -12214 -12214 15.463 15.431 7.2615 2.1905e+05 2024-05-09 19:06:11,248 INFO [main.py:798]
{rank 0/64} MD step = 371000 step time: 00:00:00.364857 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:06:18,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371000 74200 121.45 1321.8 13311 -11989 -11989 15.468 15.435 7.2645 2.1912e+05 2024-05-09 19:06:56,483 INFO [main.py:798]
{rank 0/64} MD step = 371100 step time: 00:00:00.388217 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:07:06,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371100 74220 119.22 1086.6 13066 -11980 -11980 15.472 15.44 7.2657 2.1916e+05 2024-05-09 19:07:42,278 INFO [main.py:798]
{rank 0/64} MD step = 371200 step time: 00:00:00.341583 Performance: 36.463 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:07:51,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371200 74240 119.41 793.58 13088 -12294 -12294 15.477 15.443 7.2682 2.1921e+05 2024-05-09 19:08:28,131 INFO [main.py:798]
{rank 0/64} MD step = 371300 step time: 00:00:00.376353 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:08:36,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371300 74260 121.74 1169.4 13342 -12173 -12173 15.483 15.45 7.27 2.1929e+05 2024-05-09 19:09:15,178 INFO [main.py:798]
{rank 0/64} MD step = 371400 step time: 00:00:00.365600 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:09:23,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371400 74280 118.19 865.21 12954 -12088 -12088 15.488 15.454 7.2715 2.1934e+05 2024-05-09 19:09:58,464 INFO [main.py:798]
{rank 0/64} MD step = 371500 step time: 00:00:00.363993 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:10:05,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371500 74300 120.04 1124.3 13157 -12032 -12032 15.493 15.461 7.2726 2.1938e+05 2024-05-09 19:10:43,647 INFO [main.py:798]
{rank 0/64} MD step = 371600 step time: 00:00:00.369629 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:10:50,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371600 74320 121.47 1417.6 13313 -11895 -11895 15.497 15.465 7.275 2.1947e+05 2024-05-09 19:11:27,863 INFO [main.py:798]
{rank 0/64} MD step = 371700 step time: 00:00:00.327752 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:11:34,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371700 74340 121.3 1210.8 13295 -12084 -12084 15.502 15.469 7.2749 2.1951e+05 2024-05-09 19:12:13,734 INFO [main.py:798]
{rank 0/64} MD step = 371800 step time: 00:00:00.371382 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:12:26,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371800 74360 121.28 1234.1 13293 -12059 -12059 15.507 15.471 7.2779 2.1956e+05 2024-05-09 19:13:04,354 INFO [main.py:798]
{rank 0/64} MD step = 371900 step time: 00:00:00.390938 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:13:10,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371900 74380 119.24 1101.3 13069 -11968 -11968 15.512 15.476 7.2781 2.196e+05 2024-05-09 19:13:51,766 INFO [main.py:798]
{rank 0/64} MD step = 372000 step time: 00:00:00.381717 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:14:01,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372000 74400 120.02 1078.2 13154 -12076 -12076 15.518 15.478 7.2795 2.1965e+05 2024-05-09 19:14:39,188 INFO [main.py:798]
{rank 0/64} MD step = 372100 step time: 00:00:00.429881 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:14:51,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372100 74420 119.8 1091.5 13130 -12038 -12038 15.525 15.483 7.2814 2.1971e+05 2024-05-09 19:15:28,372 INFO [main.py:798]
{rank 0/64} MD step = 372200 step time: 00:00:00.397942 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:15:33,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372200 74440 121.47 1371.7 13313 -11941 -11941 15.53 15.488 7.2836 2.1974e+05 2024-05-09 19:16:12,953 INFO [main.py:798]
{rank 0/64} MD step = 372300 step time: 00:00:00.386642 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:16:22,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372300 74460 119.92 1038.8 13143 -12104 -12104 15.536 15.492 7.2864 2.198e+05 2024-05-09 19:17:02,645 INFO [main.py:798]
{rank 0/64} MD step = 372400 step time: 00:00:00.427720 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:17:09,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372400 74480 119.43 864.05 13089 -12225 -12225 15.541 15.498 7.2903 2.1986e+05 2024-05-09 19:17:52,470 INFO [main.py:798]
{rank 0/64} MD step = 372500 step time: 00:00:00.410779 Performance: 36.464 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:18:01,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372500 74500 118.5 631.72 12988 -12356 -12356 15.546 15.504 7.2903 2.1991e+05 2024-05-09 19:18:37,979 INFO [main.py:798]
{rank 0/64} MD step = 372600 step time: 00:00:00.395128 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:18:43,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372600 74520 119.44 704.63 13091 -12386 -12386 15.549 15.508 7.2909 2.1997e+05 2024-05-09 19:19:22,657 INFO [main.py:798]
{rank 0/64} MD step = 372700 step time: 00:00:00.387167 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:19:28,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372700 74540 120.08 1038.9 13161 -12122 -12122 15.553 15.513 7.2938 2.2006e+05 2024-05-09 19:20:05,153 INFO [main.py:798]
{rank 0/64} MD step = 372800 step time: 00:00:00.353020 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:20:11,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372800 74560 119.3 1086.8 13076 -11989 -11989 15.555 15.516 7.295 2.201e+05 2024-05-09 19:20:48,810 INFO [main.py:798]
{rank 0/64} MD step = 372900 step time: 00:00:00.399889 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:20:57,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372900 74580 119.28 810.03 13073 -12263 -12263 15.56 15.521 7.2979 2.2013e+05 2024-05-09 19:21:34,325 INFO [main.py:798]
{rank 0/64} MD step = 373000 step time: 00:00:00.383599 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:21:42,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373000 74600 118.48 843.5 12985 -12142 -12142 15.563 15.524 7.2999 2.2023e+05 2024-05-09 19:22:18,339 INFO [main.py:798]
{rank 0/64} MD step = 373100 step time: 00:00:00.391837 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:22:25,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373100 74620 121.22 1233.5 13286 -12053 -12053 15.567 15.53 7.3018 2.2029e+05 2024-05-09 19:23:04,711 INFO [main.py:798]
{rank 0/64} MD step = 373200 step time: 00:00:00.405458 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:23:11,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373200 74640 121.64 1314.9 13332 -12017 -12017 15.57 15.533 7.3028 2.2034e+05 2024-05-09 19:23:49,738 INFO [main.py:798]
{rank 0/64} MD step = 373300 step time: 00:00:00.356191 Performance: 36.469 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:24:02,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373300 74660 120.81 1120.4 13240 -12120 -12120 15.575 15.537 7.3056 2.2037e+05 2024-05-09 19:24:39,378 INFO [main.py:798]
{rank 0/64} MD step = 373400 step time: 00:00:00.348238 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:24:48,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373400 74680 121.13 1218 13276 -12058 -12058 15.578 15.539 7.3063 2.2046e+05 2024-05-09 19:25:25,524 INFO [main.py:798]
{rank 0/64} MD step = 373500 step time: 00:00:00.369209 Performance: 36.469 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:25:33,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373500 74700 120.95 1143.7 13256 -12113 -12113 15.583 15.544 7.308 2.2052e+05 2024-05-09 19:26:11,786 INFO [main.py:798]
{rank 0/64} MD step = 373600 step time: 00:00:00.351936 Performance: 36.469 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:26:21,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373600 74720 118.63 933.93 13002 -12068 -12068 15.587 15.548 7.311 2.2055e+05 2024-05-09 19:27:01,706 INFO [main.py:798]
{rank 0/64} MD step = 373700 step time: 00:00:00.399703 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:27:13,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373700 74740 119.84 1107.4 13135 -12028 -12028 15.592 15.552 7.3115 2.2062e+05 2024-05-09 19:27:51,738 INFO [main.py:798]
{rank 0/64} MD step = 373800 step time: 00:00:00.393766 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:28:05,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373800 74760 120.92 1133.2 13254 -12120 -12120 15.594 15.557 7.3162 2.2071e+05 2024-05-09 19:28:43,189 INFO [main.py:798]
{rank 0/64} MD step = 373900 step time: 00:00:00.374757 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:28:50,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373900 74780 120.5 1035.4 13207 -12172 -12172 15.596 15.56 7.3169 2.2071e+05 2024-05-09 19:29:28,678 INFO [main.py:798]
{rank 0/64} MD step = 374000 step time: 00:00:00.420346 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:29:41,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374000 74800 120.76 1183.8 13236 -12052 -12052 15.599 15.565 7.3198 2.208e+05 2024-05-09 19:30:19,705 INFO [main.py:798]
{rank 0/64} MD step = 374100 step time: 00:00:00.370841 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:30:29,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374100 74820 120.07 1069.2 13160 -12091 -12091 15.604 15.569 7.3223 2.2086e+05 2024-05-09 19:31:09,416 INFO [main.py:798]
{rank 0/64} MD step = 374200 step time: 00:00:00.356088 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:31:18,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374200 74840 119.92 985.12 13143 -12158 -12158 15.608 15.572 7.3247 2.2093e+05 2024-05-09 19:31:55,261 INFO [main.py:798]
{rank 0/64} MD step = 374300 step time: 00:00:00.390321 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:32:03,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374300 74860 120.41 894.61 13197 -12303 -12303 15.612 15.575 7.3244 2.2094e+05 2024-05-09 19:32:40,206 INFO [main.py:798]
{rank 0/64} MD step = 374400 step time: 00:00:00.399038 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:32:49,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374400 74880 121.04 1283.2 13266 -11983 -11983 15.615 15.58 7.3261 2.2099e+05 2024-05-09 19:33:26,747 INFO [main.py:798]
{rank 0/64} MD step = 374500 step time: 00:00:00.383132 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:33:42,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374500 74900 121.29 1374.2 13294 -11919 -11919 15.619 15.585 7.3279 2.2103e+05 2024-05-09 19:34:20,329 INFO [main.py:798]
{rank 0/64} MD step = 374600 step time: 00:00:00.384299 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:34:27,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374600 74920 120.8 1181.3 13240 -12059 -12059 15.624 15.587 7.3316 2.2106e+05 2024-05-09 19:35:04,222 INFO [main.py:798]
{rank 0/64} MD step = 374700 step time: 00:00:00.355399 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:35:12,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374700 74940 119.46 1133.1 13093 -11959 -11959 15.627 15.591 7.3331 2.2116e+05 2024-05-09 19:35:55,284 INFO [main.py:798]
{rank 0/64} MD step = 374800 step time: 00:00:00.358177 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:36:08,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374800 74960 117.9 745.53 12922 -12176 -12176 15.629 15.596 7.3341 2.2119e+05 2024-05-09 19:36:44,888 INFO [main.py:798]
{rank 0/64} MD step = 374900 step time: 00:00:00.378348 Performance: 36.465 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:36:52,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374900 74980 118.67 750.66 13006 -12256 -12256 15.633 15.601 7.3354 2.2124e+05 2024-05-09 19:37:29,934 INFO [main.py:798]
{rank 0/64} MD step = 375000 step time: 00:00:00.369511 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:37:38,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375000 75000 117.93 885.11 12926 -12041 -12041 15.635 15.607 7.3387 2.213e+05 2024-05-09 19:38:15,692 INFO [main.py:798]
{rank 0/64} MD step = 375100 step time: 00:00:00.400051 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:38:27,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375100 75020 120.5 1240.6 13207 -11966 -11966 15.64 15.611 7.3397 2.2135e+05 2024-05-09 19:39:03,969 INFO [main.py:798]
{rank 0/64} MD step = 375200 step time: 00:00:00.385993 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:39:08,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375200 75040 119.3 973.69 13075 -12101 -12101 15.643 15.616 7.3423 2.2137e+05 2024-05-09 19:39:48,182 INFO [main.py:798]
{rank 0/64} MD step = 375300 step time: 00:00:00.368092 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:39:57,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375300 75060 121.78 1267.8 13347 -12080 -12080 15.647 15.62 7.3441 2.2146e+05 2024-05-09 19:40:35,197 INFO [main.py:798]
{rank 0/64} MD step = 375400 step time: 00:00:00.383644 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:40:45,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375400 75080 120.33 1225.7 13188 -11962 -11962 15.651 15.625 7.344 2.215e+05 2024-05-09 19:41:24,146 INFO [main.py:798]
{rank 0/64} MD step = 375500 step time: 00:00:00.432141 Performance: 36.466 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:41:32,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375500 75100 121.64 1372.6 13332 -11959 -11959 15.657 15.628 7.345 2.2155e+05 2024-05-09 19:42:09,776 INFO [main.py:798]
{rank 0/64} MD step = 375600 step time: 00:00:00.386260 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:42:17,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375600 75120 120.81 1227.6 13241 -12013 -12013 15.661 15.63 7.3487 2.2162e+05 2024-05-09 19:42:55,046 INFO [main.py:798]
{rank 0/64} MD step = 375700 step time: 00:00:00.386641 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:43:05,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375700 75140 118.23 942.3 12958 -12016 -12016 15.665 15.634 7.3503 2.2167e+05 2024-05-09 19:43:43,860 INFO [main.py:798]
{rank 0/64} MD step = 375800 step time: 00:00:00.414046 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:43:49,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375800 75160 121.75 1241.3 13344 -12102 -12102 15.669 15.638 7.3528 2.2173e+05 2024-05-09 19:44:26,897 INFO [main.py:798]
{rank 0/64} MD step = 375900 step time: 00:00:00.401707 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:44:37,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375900 75180 121.03 1079.6 13265 -12186 -12186 15.673 15.642 7.353 2.2177e+05 2024-05-09 19:45:15,544 INFO [main.py:798]
{rank 0/64} MD step = 376000 step time: 00:00:00.422356 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:45:24,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376000 75200 120.51 1337.6 13208 -11871 -11871 15.677 15.645 7.3565 2.2185e+05 2024-05-09 19:46:01,423 INFO [main.py:798]
{rank 0/64} MD step = 376100 step time: 00:00:00.382723 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:46:09,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376100 75220 121.03 1258.2 13265 -12007 -12007 15.682 15.651 7.359 2.2189e+05 2024-05-09 19:46:44,995 INFO [main.py:798]
{rank 0/64} MD step = 376200 step time: 00:00:00.355157 Performance: 36.469 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:46:52,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376200 75240 121.86 1405.6 13356 -11951 -11951 15.684 15.656 7.3606 2.2191e+05 2024-05-09 19:47:27,967 INFO [main.py:798]
{rank 0/64} MD step = 376300 step time: 00:00:00.350103 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:47:38,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376300 75260 119.24 1149 13069 -11920 -11920 15.69 15.658 7.3621 2.2198e+05 2024-05-09 19:48:17,137 INFO [main.py:798]
{rank 0/64} MD step = 376400 step time: 00:00:00.371801 Performance: 36.469 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 19:48:24,527 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376400 75280 121.34 1338.4 13299 -11961 -11961 15.695 15.661 7.3635 2.2203e+05 2024-05-09 19:49:01,691 INFO [main.py:798]
{rank 0/64} MD step = 376500 step time: 00:00:00.354986 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:49:08,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376500 75300 120.33 1252.6 13188 -11935 -11935 15.7 15.664 7.3661 2.2208e+05 2024-05-09 19:49:47,507 INFO [main.py:798]
{rank 0/64} MD step = 376600 step time: 00:00:00.379741 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:49:56,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376600 75320 120.13 1319.2 13167 -11848 -11848 15.703 15.665 7.3676 2.2215e+05 2024-05-09 19:50:33,743 INFO [main.py:798]
{rank 0/64} MD step = 376700 step time: 00:00:00.419243 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:50:39,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376700 75340 117.92 888.45 12925 -12036 -12036 15.708 15.669 7.3688 2.2222e+05 2024-05-09 19:51:19,552 INFO [main.py:798]
{rank 0/64} MD step = 376800 step time: 00:00:00.427415 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:51:27,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376800 75360 119.25 1260.2 13070 -11810 -11810 15.712 15.676 7.3702 2.2227e+05 2024-05-09 19:52:04,675 INFO [main.py:798]
{rank 0/64} MD step = 376900 step time: 00:00:00.366647 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:52:10,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376900 75380 120.91 1260 13252 -11992 -11992 15.717 15.68 7.3716 2.2233e+05 2024-05-09 19:52:49,588 INFO [main.py:798]
{rank 0/64} MD step = 377000 step time: 00:00:00.382256 Performance: 36.472 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:52:55,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377000 75400 118.67 838.69 13007 -12168 -12168 15.719 15.683 7.3728 2.2238e+05 2024-05-09 19:53:31,944 INFO [main.py:798]
{rank 0/64} MD step = 377100 step time: 00:00:00.385382 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:53:39,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377100 75420 119.29 1175.2 13075 -11899 -11899 15.724 15.688 7.3743 2.2243e+05 2024-05-09 19:54:16,900 INFO [main.py:798]
{rank 0/64} MD step = 377200 step time: 00:00:00.405517 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:54:25,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377200 75440 120.29 1332.8 13184 -11851 -11851 15.728 15.691 7.3762 2.2251e+05 2024-05-09 19:55:03,253 INFO [main.py:798]
{rank 0/64} MD step = 377300 step time: 00:00:00.380035 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:55:11,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377300 75460 120.03 1246.1 13156 -11910 -11910 15.732 15.697 7.3784 2.2257e+05 2024-05-09 19:55:50,056 INFO [main.py:798]
{rank 0/64} MD step = 377400 step time: 00:00:00.410149 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:55:58,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377400 75480 120.73 1510.2 13232 -11721 -11721 15.736 15.7 7.3789 2.2263e+05 2024-05-09 19:56:34,444 INFO [main.py:798]
{rank 0/64} MD step = 377500 step time: 00:00:00.374533 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:56:45,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377500 75500 120.79 1352 13239 -11887 -11887 15.741 15.704 7.3791 2.2268e+05 2024-05-09 19:57:22,374 INFO [main.py:798]
{rank 0/64} MD step = 377600 step time: 00:00:00.388739 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:57:28,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377600 75520 119.37 978.28 13083 -12105 -12105 15.743 15.709 7.3818 2.2272e+05 2024-05-09 19:58:07,827 INFO [main.py:798]
{rank 0/64} MD step = 377700 step time: 00:00:00.356904 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:58:17,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377700 75540 119.38 1210 13084 -11874 -11874 15.747 15.715 7.3845 2.2279e+05 2024-05-09 19:58:54,925 INFO [main.py:798]
{rank 0/64} MD step = 377800 step time: 00:00:00.371263 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:59:02,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377800 75560 118.48 1112.5 12986 -11873 -11873 15.75 15.719 7.3863 2.2284e+05 2024-05-09 19:59:40,610 INFO [main.py:798]
{rank 0/64} MD step = 377900 step time: 00:00:00.376891 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 19:59:48,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377900 75580 121.82 1338.7 13351 -12012 -12012 15.756 15.723 7.3882 2.2289e+05 2024-05-09 20:00:26,281 INFO [main.py:798]
{rank 0/64} MD step = 378000 step time: 00:00:00.378108 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:00:34,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378000 75600 120.28 1245.6 13183 -11938 -11938 15.758 15.729 7.3895 2.2296e+05 2024-05-09 20:01:12,918 INFO [main.py:798]
{rank 0/64} MD step = 378100 step time: 00:00:00.411085 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:01:22,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378100 75620 118.97 951.6 13039 -12087 -12087 15.763 15.732 7.3911 2.2297e+05 2024-05-09 20:02:00,823 INFO [main.py:798]
{rank 0/64} MD step = 378200 step time: 00:00:00.386229 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:02:07,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378200 75640 118.87 840.86 13028 -12187 -12187 15.768 15.735 7.3937 2.2304e+05 2024-05-09 20:02:44,388 INFO [main.py:798]
{rank 0/64} MD step = 378300 step time: 00:00:00.380359 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:02:54,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378300 75660 118.83 924.07 13024 -12100 -12100 15.773 15.738 7.3956 2.2314e+05 2024-05-09 20:03:32,474 INFO [main.py:798]
{rank 0/64} MD step = 378400 step time: 00:00:00.374221 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:03:41,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378400 75680 120.26 854.79 13181 -12326 -12326 15.777 15.741 7.3984 2.2321e+05 2024-05-09 20:04:18,954 INFO [main.py:798]
{rank 0/64} MD step = 378500 step time: 00:00:00.376894 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:04:33,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378500 75700 119.97 834.46 13148 -12314 -12314 15.782 15.745 7.401 2.2323e+05 2024-05-09 20:05:13,158 INFO [main.py:798]
{rank 0/64} MD step = 378600 step time: 00:00:00.366118 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:05:20,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378600 75720 120.97 991.95 13259 -12267 -12267 15.786 15.749 7.4028 2.2327e+05 2024-05-09 20:05:58,457 INFO [main.py:798]
{rank 0/64} MD step = 378700 step time: 00:00:00.367441 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:06:08,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378700 75740 121.33 1173.3 13298 -12125 -12125 15.79 15.754 7.4049 2.2334e+05 2024-05-09 20:06:46,215 INFO [main.py:798]
{rank 0/64} MD step = 378800 step time: 00:00:00.346892 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:06:56,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378800 75760 118.67 677.09 13006 -12329 -12329 15.795 15.758 7.4067 2.2339e+05 2024-05-09 20:07:35,032 INFO [main.py:798]
{rank 0/64} MD step = 378900 step time: 00:00:00.376329 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:07:44,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378900 75780 121.15 1045.2 13278 -12233 -12233 15.798 15.762 7.4089 2.2349e+05 2024-05-09 20:08:24,069 INFO [main.py:798]
{rank 0/64} MD step = 379000 step time: 00:00:00.392455 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:08:31,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379000 75800 119.75 1027.7 13125 -12097 -12097 15.802 15.765 7.4094 2.2355e+05 2024-05-09 20:09:08,387 INFO [main.py:798]
{rank 0/64} MD step = 379100 step time: 00:00:00.326140 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:09:16,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379100 75820 119.03 761.12 13045 -12284 -12284 15.807 15.769 7.4111 2.2359e+05 2024-05-09 20:09:53,756 INFO [main.py:798]
{rank 0/64} MD step = 379200 step time: 00:00:00.363149 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:10:00,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379200 75840 119.62 950.59 13110 -12160 -12160 15.811 15.773 7.4144 2.2366e+05 2024-05-09 20:10:40,230 INFO [main.py:798]
{rank 0/64} MD step = 379300 step time: 00:00:00.362172 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:10:49,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379300 75860 119.89 939.58 13140 -12201 -12201 15.816 15.776 7.4155 2.2369e+05 2024-05-09 20:11:25,584 INFO [main.py:798]
{rank 0/64} MD step = 379400 step time: 00:00:00.351821 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:11:32,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379400 75880 119.11 938.9 13054 -12115 -12115 15.82 15.779 7.4178 2.2379e+05 2024-05-09 20:12:10,924 INFO [main.py:798]
{rank 0/64} MD step = 379500 step time: 00:00:00.398294 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:12:17,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379500 75900 121.12 1171.6 13275 -12103 -12103 15.823 15.781 7.4208 2.2383e+05 2024-05-09 20:12:54,356 INFO [main.py:798]
{rank 0/64} MD step = 379600 step time: 00:00:00.380117 Performance: 36.477 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:13:01,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379600 75920 120.8 937.93 13240 -12302 -12302 15.826 15.784 7.4238 2.2387e+05 2024-05-09 20:13:38,455 INFO [main.py:798]
{rank 0/64} MD step = 379700 step time: 00:00:00.409866 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:13:46,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379700 75940 119.12 823.57 13056 -12232 -12232 15.832 15.788 7.426 2.239e+05 2024-05-09 20:14:23,138 INFO [main.py:798]
{rank 0/64} MD step = 379800 step time: 00:00:00.410450 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:14:31,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379800 75960 119.7 1091.7 13120 -12028 -12028 15.835 15.791 7.428 2.2399e+05 2024-05-09 20:15:12,838 INFO [main.py:798]
{rank 0/64} MD step = 379900 step time: 00:00:00.383164 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:15:27,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379900 75980 119.06 1053.5 13049 -11995 -11995 15.84 15.796 7.4317 2.2405e+05 2024-05-09 20:16:06,196 INFO [main.py:798]
{rank 0/64} MD step = 380000 step time: 00:00:00.366871 Performance: 36.477 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:16:13,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380000 76000 119.88 1100.8 13139 -12038 -12038 15.845 15.802 7.434 2.2407e+05 2024-05-09 20:16:50,383 INFO [main.py:798]
{rank 0/64} MD step = 380100 step time: 00:00:00.337595 Performance: 36.477 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:17:00,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380100 76020 119.4 1096.8 13086 -11989 -11989 15.85 15.806 7.436 2.2413e+05 2024-05-09 20:17:36,603 INFO [main.py:798]
{rank 0/64} MD step = 380200 step time: 00:00:00.383759 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:17:45,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380200 76040 121.13 1381.1 13276 -11894 -11894 15.852 15.811 7.4373 2.2418e+05 2024-05-09 20:18:22,316 INFO [main.py:798]
{rank 0/64} MD step = 380300 step time: 00:00:00.335953 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:18:43,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380300 76060 120.07 1144.8 13160 -12015 -12015 15.856 15.814 7.4374 2.2422e+05 2024-05-09 20:19:19,590 INFO [main.py:798]
{rank 0/64} MD step = 380400 step time: 00:00:00.336486 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:19:36,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380400 76080 120.03 1234.8 13155 -11920 -11920 15.86 15.818 7.4404 2.2426e+05 2024-05-09 20:20:16,466 INFO [main.py:798]
{rank 0/64} MD step = 380500 step time: 00:00:00.407838 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:20:22,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380500 76100 121.99 1298.5 13371 -12072 -12072 15.864 15.822 7.4439 2.2431e+05 2024-05-09 20:21:04,434 INFO [main.py:798]
{rank 0/64} MD step = 380600 step time: 00:00:00.422282 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:21:13,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380600 76120 120.89 1277.6 13249 -11972 -11972 15.867 15.826 7.4451 2.2439e+05 2024-05-09 20:21:49,944 INFO [main.py:798]
{rank 0/64} MD step = 380700 step time: 00:00:00.368806 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:21:59,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380700 76140 119.26 1151.5 13071 -11919 -11919 15.872 15.83 7.4466 2.2443e+05 2024-05-09 20:22:34,861 INFO [main.py:798]
{rank 0/64} MD step = 380800 step time: 00:00:00.349838 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:22:40,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380800 76160 120.68 1289.6 13227 -11937 -11937 15.876 15.836 7.4484 2.2449e+05 2024-05-09 20:23:22,078 INFO [main.py:798]
{rank 0/64} MD step = 380900 step time: 00:00:00.414627 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:23:31,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380900 76180 121.32 1420.9 13296 -11876 -11876 15.881 15.843 7.4499 2.2453e+05 2024-05-09 20:24:08,452 INFO [main.py:798]
{rank 0/64} MD step = 381000 step time: 00:00:00.377927 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:24:26,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381000 76200 120.66 1432 13224 -11792 -11792 15.887 15.847 7.4515 2.246e+05 2024-05-09 20:25:02,623 INFO [main.py:798]
{rank 0/64} MD step = 381100 step time: 00:00:00.387539 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:25:09,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381100 76220 119.18 1191.5 13063 -11871 -11871 15.889 15.851 7.4542 2.2461e+05 2024-05-09 20:25:50,704 INFO [main.py:798]
{rank 0/64} MD step = 381200 step time: 00:00:00.384664 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:26:02,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381200 76240 119.01 1244.6 13044 -11799 -11799 15.893 15.856 7.4544 2.2471e+05 2024-05-09 20:26:40,055 INFO [main.py:798]
{rank 0/64} MD step = 381300 step time: 00:00:00.395533 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:26:49,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381300 76260 119.72 1300.5 13122 -11821 -11821 15.898 15.859 7.457 2.2475e+05 2024-05-09 20:27:30,366 INFO [main.py:798]
{rank 0/64} MD step = 381400 step time: 00:00:00.393444 Performance: 36.472 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:27:41,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381400 76280 121.16 1501.9 13279 -11777 -11777 15.903 15.866 7.4567 2.2479e+05 2024-05-09 20:28:17,344 INFO [main.py:798]
{rank 0/64} MD step = 381500 step time: 00:00:00.375701 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:28:23,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381500 76300 119.56 1432.6 13103 -11671 -11671 15.907 15.87 7.4595 2.2484e+05 2024-05-09 20:29:03,475 INFO [main.py:798]
{rank 0/64} MD step = 381600 step time: 00:00:00.375693 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:29:31,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381600 76320 119.02 1202.2 13045 -11843 -11843 15.912 15.873 7.4628 2.2491e+05 2024-05-09 20:30:07,483 INFO [main.py:798]
{rank 0/64} MD step = 381700 step time: 00:00:00.415410 Performance: 36.469 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 20:30:12,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381700 76340 120.27 1178.7 13181 -12003 -12003 15.917 15.878 7.465 2.2494e+05 2024-05-09 20:30:53,070 INFO [main.py:798]
{rank 0/64} MD step = 381800 step time: 00:00:00.381282 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:30:59,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381800 76360 120.6 1387.5 13217 -11830 -11830 15.922 15.883 7.4677 2.2497e+05 2024-05-09 20:31:36,204 INFO [main.py:798]
{rank 0/64} MD step = 381900 step time: 00:00:00.382872 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:31:47,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381900 76380 118.13 937.72 12948 -12010 -12010 15.926 15.888 7.4693 2.2501e+05 2024-05-09 20:32:24,992 INFO [main.py:798]
{rank 0/64} MD step = 382000 step time: 00:00:00.420027 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:32:36,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382000 76400 119.77 1181.6 13127 -11946 -11946 15.929 15.892 7.4715 2.2506e+05 2024-05-09 20:33:14,167 INFO [main.py:798]
{rank 0/64} MD step = 382100 step time: 00:00:00.375038 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:33:23,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382100 76420 119.33 1206.1 13079 -11872 -11872 15.933 15.897 7.4735 2.2512e+05 2024-05-09 20:34:01,473 INFO [main.py:798]
{rank 0/64} MD step = 382200 step time: 00:00:00.362105 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:34:09,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382200 76440 118.77 878.13 13017 -12139 -12139 15.938 15.903 7.4774 2.2517e+05 2024-05-09 20:34:47,816 INFO [main.py:798]
{rank 0/64} MD step = 382300 step time: 00:00:00.409945 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:34:55,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382300 76460 118.48 830.99 12986 -12155 -12155 15.943 15.907 7.4796 2.2524e+05 2024-05-09 20:35:34,393 INFO [main.py:798]
{rank 0/64} MD step = 382400 step time: 00:00:00.383043 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:35:49,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382400 76480 119.37 1067.6 13083 -12016 -12016 15.947 15.912 7.4797 2.2527e+05 2024-05-09 20:36:26,444 INFO [main.py:798]
{rank 0/64} MD step = 382500 step time: 00:00:00.389457 Performance: 36.469 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:36:36,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382500 76500 119.47 1179.1 13094 -11915 -11915 15.952 15.919 7.4807 2.2534e+05 2024-05-09 20:37:12,659 INFO [main.py:798]
{rank 0/64} MD step = 382600 step time: 00:00:00.383846 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:37:21,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382600 76520 122.11 1448.1 13383 -11935 -11935 15.955 15.924 7.482 2.2541e+05 2024-05-09 20:37:58,837 INFO [main.py:798]
{rank 0/64} MD step = 382700 step time: 00:00:00.389538 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:38:09,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382700 76540 118.94 1175.8 13036 -11860 -11860 15.96 15.928 7.4862 2.2546e+05 2024-05-09 20:38:46,301 INFO [main.py:798]
{rank 0/64} MD step = 382800 step time: 00:00:00.377402 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:38:55,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382800 76560 120.13 1187.4 13166 -11979 -11979 15.964 15.933 7.4892 2.255e+05 2024-05-09 20:39:33,341 INFO [main.py:798]
{rank 0/64} MD step = 382900 step time: 00:00:00.419443 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:39:44,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382900 76580 119.27 1176.5 13072 -11896 -11896 15.969 15.936 7.4897 2.2557e+05 2024-05-09 20:40:21,817 INFO [main.py:798]
{rank 0/64} MD step = 383000 step time: 00:00:00.399857 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:40:28,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383000 76600 121.81 1351.5 13350 -11999 -11999 15.973 15.94 7.4903 2.2558e+05 2024-05-09 20:41:04,724 INFO [main.py:798]
{rank 0/64} MD step = 383100 step time: 00:00:00.401475 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:41:14,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383100 76620 120.31 1135.9 13187 -12051 -12051 15.979 15.943 7.4924 2.2565e+05 2024-05-09 20:41:51,758 INFO [main.py:798]
{rank 0/64} MD step = 383200 step time: 00:00:00.398560 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:41:58,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383200 76640 120.9 1318.2 13251 -11933 -11933 15.983 15.949 7.495 2.2573e+05 2024-05-09 20:42:35,868 INFO [main.py:798]
{rank 0/64} MD step = 383300 step time: 00:00:00.367786 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:42:43,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383300 76660 120.84 1122.7 13244 -12121 -12121 15.988 15.953 7.498 2.2577e+05 2024-05-09 20:43:23,574 INFO [main.py:798]
{rank 0/64} MD step = 383400 step time: 00:00:01.608701 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:43:30,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383400 76680 119.02 970.69 13045 -12074 -12074 15.995 15.959 7.4975 2.2581e+05 2024-05-09 20:44:07,177 INFO [main.py:798]
{rank 0/64} MD step = 383500 step time: 00:00:00.370807 Performance: 36.472 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:44:12,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383500 76700 119.07 948.47 13050 -12102 -12102 16.001 15.964 7.4983 2.2589e+05 2024-05-09 20:44:53,771 INFO [main.py:798]
{rank 0/64} MD step = 383600 step time: 00:00:00.415396 Performance: 36.472 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:45:01,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383600 76720 118.62 996.56 13001 -12004 -12004 16.004 15.967 7.4991 2.2593e+05 2024-05-09 20:45:38,054 INFO [main.py:798]
{rank 0/64} MD step = 383700 step time: 00:00:00.365496 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:45:46,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383700 76740 119.06 1016.9 13050 -12033 -12033 16.009 15.972 7.5006 2.2599e+05 2024-05-09 20:46:24,461 INFO [main.py:798]
{rank 0/64} MD step = 383800 step time: 00:00:00.357558 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:46:31,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383800 76760 121.73 1171.5 13342 -12170 -12170 16.015 15.976 7.5029 2.2604e+05 2024-05-09 20:47:08,453 INFO [main.py:798]
{rank 0/64} MD step = 383900 step time: 00:00:00.370859 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:47:22,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383900 76780 120.04 1038.4 13156 -12118 -12118 16.02 15.981 7.5055 2.2613e+05 2024-05-09 20:48:01,748 INFO [main.py:798]
{rank 0/64} MD step = 384000 step time: 00:00:00.386399 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:48:30,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384000 76800 120.72 958.87 13231 -12272 -12272 16.023 15.986 7.505 2.2613e+05 2024-05-09 20:49:07,320 INFO [main.py:798]
{rank 0/64} MD step = 384100 step time: 00:00:00.369453 Performance: 36.469 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 20:49:26,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384100 76820 123.1 1165.6 13492 -12326 -12326 16.025 15.989 7.5046 2.2619e+05 2024-05-09 20:50:03,056 INFO [main.py:798]
{rank 0/64} MD step = 384200 step time: 00:00:00.372069 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 20:50:11,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384200 76840 117.14 507.77 12839 -12331 -12331 16.027 15.994 7.5065 2.2623e+05 2024-05-09 20:50:50,374 INFO [main.py:798]
{rank 0/64} MD step = 384300 step time: 00:00:00.391477 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 20:51:00,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384300 76860 119.71 716.73 13121 -12404 -12404 16.031 15.998 7.5081 2.263e+05 2024-05-09 20:51:36,922 INFO [main.py:798]
{rank 0/64} MD step = 384400 step time: 00:00:00.409185 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 20:51:44,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384400 76880 121.07 870.17 13269 -12399 -12399 16.033 16.004 7.5114 2.2637e+05 2024-05-09 20:52:21,887 INFO [main.py:798]
{rank 0/64} MD step = 384500 step time: 00:00:00.368769 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 20:52:28,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384500 76900 119.02 864.31 13045 -12181 -12181 16.037 16.006 7.5135 2.2645e+05 2024-05-09 20:53:07,263 INFO [main.py:798]
{rank 0/64} MD step = 384600 step time: 00:00:00.382092 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 20:53:13,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384600 76920 120.88 958.38 13249 -12290 -12290 16.04 16.009 7.5158 2.2653e+05 2024-05-09 20:53:54,826 INFO [main.py:798]
{rank 0/64} MD step = 384700 step time: 00:00:00.371453 Performance: 36.468 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 20:54:02,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384700 76940 118.54 558.88 12992 -12434 -12434 16.043 16.013 7.5177 2.2658e+05 2024-05-09 20:54:39,843 INFO [main.py:798]
{rank 0/64} MD step = 384800 step time: 00:00:00.376192 Performance: 36.469 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 20:54:45,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384800 76960 120 1087.5 13152 -12065 -12065 16.049 16.014 7.5199 2.2666e+05 2024-05-09 20:55:23,515 INFO [main.py:798]
{rank 0/64} MD step = 384900 step time: 00:00:00.371178 Performance: 36.469 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:55:32,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384900 76980 118.55 823.3 12993 -12170 -12170 16.053 16.022 7.5198 2.2671e+05 2024-05-09 20:56:12,631 INFO [main.py:798]
{rank 0/64} MD step = 385000 step time: 00:00:00.377640 Performance: 36.469 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 20:56:22,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385000 77000 118.07 755.64 12941 -12185 -12185 16.057 16.026 7.5204 2.2677e+05 2024-05-09 20:56:59,496 INFO [main.py:798]
{rank 0/64} MD step = 385100 step time: 00:00:00.413059 Performance: 36.469 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-09 20:57:07,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385100 77020 119.3 736.57 13075 -12339 -12339 16.062 16.029 7.5225 2.2682e+05 2024-05-09 20:57:44,297 INFO [main.py:798]
{rank 0/64} MD step = 385200 step time: 00:00:00.379807 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:57:51,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385200 77040 121.06 817.75 13269 -12451 -12451 16.064 16.033 7.5227 2.2688e+05 2024-05-09 20:58:29,760 INFO [main.py:798]
{rank 0/64} MD step = 385300 step time: 00:00:00.391333 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:58:39,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385300 77060 119.8 858.61 13130 -12271 -12271 16.067 16.037 7.5253 2.2694e+05 2024-05-09 20:59:17,129 INFO [main.py:798]
{rank 0/64} MD step = 385400 step time: 00:00:00.408300 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 20:59:24,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385400 77080 120.3 631.4 13185 -12554 -12554 16.068 16.039 7.527 2.2696e+05 2024-05-09 21:00:02,777 INFO [main.py:798]
{rank 0/64} MD step = 385500 step time: 00:00:00.393320 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:00:18,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385500 77100 118.69 332.17 13009 -12677 -12677 16.072 16.045 7.5287 2.2705e+05 2024-05-09 21:00:53,857 INFO [main.py:798]
{rank 0/64} MD step = 385600 step time: 00:00:00.372719 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:00:59,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385600 77120 120.74 815.42 13233 -12418 -12418 16.077 16.05 7.5323 2.2711e+05 2024-05-09 21:01:38,599 INFO [main.py:798]
{rank 0/64} MD step = 385700 step time: 00:00:00.370730 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:01:48,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385700 77140 119.76 841.18 13126 -12285 -12285 16.081 16.055 7.5349 2.2717e+05 2024-05-09 21:02:26,320 INFO [main.py:798]
{rank 0/64} MD step = 385800 step time: 00:00:00.387070 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:02:33,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385800 77160 120.87 1144.4 13247 -12103 -12103 16.083 16.06 7.5363 2.2724e+05 2024-05-09 21:03:10,448 INFO [main.py:798]
{rank 0/64} MD step = 385900 step time: 00:00:00.376524 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:03:19,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385900 77180 120.05 1049 13157 -12108 -12108 16.086 16.064 7.5387 2.2732e+05 2024-05-09 21:03:56,427 INFO [main.py:798]
{rank 0/64} MD step = 386000 step time: 00:00:00.381591 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:04:08,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386000 77200 120.6 908.4 13218 -12309 -12309 16.089 16.067 7.5402 2.2737e+05 2024-05-09 21:04:45,062 INFO [main.py:798]
{rank 0/64} MD step = 386100 step time: 00:00:00.392037 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:04:55,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386100 77220 120.77 850.59 13237 -12386 -12386 16.093 16.072 7.5409 2.2747e+05 2024-05-09 21:05:34,997 INFO [main.py:798]
{rank 0/64} MD step = 386200 step time: 00:00:00.375541 Performance: 36.470 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:05:43,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386200 77240 121.27 999.6 13292 -12292 -12292 16.098 16.078 7.542 2.2754e+05 2024-05-09 21:06:18,935 INFO [main.py:798]
{rank 0/64} MD step = 386300 step time: 00:00:00.376534 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:06:30,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386300 77260 120.31 1050.6 13186 -12135 -12135 16.104 16.083 7.546 2.276e+05 2024-05-09 21:07:08,662 INFO [main.py:798]
{rank 0/64} MD step = 386400 step time: 00:00:00.358536 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:07:14,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386400 77280 121.16 1146.3 13279 -12133 -12133 16.104 16.089 7.5476 2.2764e+05 2024-05-09 21:07:53,732 INFO [main.py:798]
{rank 0/64} MD step = 386500 step time: 00:00:00.380049 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:08:00,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386500 77300 119.68 971.55 13117 -12145 -12145 16.108 16.092 7.5483 2.2771e+05 2024-05-09 21:08:39,512 INFO [main.py:798]
{rank 0/64} MD step = 386600 step time: 00:00:01.165205 Performance: 36.471 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:08:47,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386600 77320 117.72 605.51 12903 -12297 -12297 16.111 16.095 7.5494 2.2775e+05 2024-05-09 21:09:24,248 INFO [main.py:798]
{rank 0/64} MD step = 386700 step time: 00:00:00.376413 Performance: 36.472 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:09:31,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386700 77340 118.12 804.05 12946 -12142 -12142 16.114 16.099 7.5509 2.2783e+05 2024-05-09 21:10:10,742 INFO [main.py:798]
{rank 0/64} MD step = 386800 step time: 00:00:00.361332 Performance: 36.472 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:10:18,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386800 77360 119.12 721.48 13056 -12335 -12335 16.118 16.103 7.5517 2.2787e+05 2024-05-09 21:10:55,082 INFO [main.py:798]
{rank 0/64} MD step = 386900 step time: 00:00:00.335781 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:11:03,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386900 77380 119.36 709.34 13082 -12373 -12373 16.12 16.108 7.5533 2.2789e+05 2024-05-09 21:11:42,661 INFO [main.py:798]
{rank 0/64} MD step = 387000 step time: 00:00:00.353553 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:11:49,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387000 77400 121.56 1082 13323 -12241 -12241 16.126 16.113 7.5555 2.2794e+05 2024-05-09 21:12:26,682 INFO [main.py:798]
{rank 0/64} MD step = 387100 step time: 00:00:00.369004 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:12:39,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387100 77420 118.75 829.11 13015 -12185 -12185 16.131 16.118 7.5575 2.2805e+05 2024-05-09 21:13:18,617 INFO [main.py:798]
{rank 0/64} MD step = 387200 step time: 00:00:00.333639 Performance: 36.472 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:13:26,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387200 77440 119.02 811.09 13045 -12234 -12234 16.135 16.121 7.5612 2.281e+05 2024-05-09 21:14:04,633 INFO [main.py:798]
{rank 0/64} MD step = 387300 step time: 00:00:00.365429 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:14:13,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387300 77460 119.45 890.39 13092 -12202 -12202 16.136 16.126 7.563 2.2816e+05 2024-05-09 21:14:51,081 INFO [main.py:798]
{rank 0/64} MD step = 387400 step time: 00:00:00.397518 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:15:01,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387400 77480 120.81 983.29 13240 -12257 -12257 16.143 16.13 7.5645 2.2818e+05 2024-05-09 21:15:39,228 INFO [main.py:798]
{rank 0/64} MD step = 387500 step time: 00:00:00.375986 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:15:48,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387500 77500 119.77 807.11 13127 -12320 -12320 16.146 16.134 7.5663 2.2826e+05 2024-05-09 21:16:26,486 INFO [main.py:798]
{rank 0/64} MD step = 387600 step time: 00:00:00.362691 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:16:33,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387600 77520 118.79 639.27 13019 -12380 -12380 16.148 16.137 7.5694 2.2831e+05 2024-05-09 21:17:11,246 INFO [main.py:798]
{rank 0/64} MD step = 387700 step time: 00:00:00.390800 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:17:21,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387700 77540 120.75 905.54 13235 -12329 -12329 16.153 16.141 7.5713 2.2837e+05 2024-05-09 21:17:58,285 INFO [main.py:798]
{rank 0/64} MD step = 387800 step time: 00:00:00.357531 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:18:06,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387800 77560 119.77 813.04 13127 -12314 -12314 16.157 16.146 7.573 2.2842e+05 2024-05-09 21:18:43,870 INFO [main.py:798]
{rank 0/64} MD step = 387900 step time: 00:00:00.376202 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:18:54,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387900 77580 119.92 972.45 13143 -12171 -12171 16.16 16.151 7.5739 2.2849e+05 2024-05-09 21:19:34,061 INFO [main.py:798]
{rank 0/64} MD step = 388000 step time: 00:00:00.404925 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:19:43,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388000 77600 120.31 789.48 13186 -12397 -12397 16.161 16.156 7.5751 2.2854e+05 2024-05-09 21:20:19,978 INFO [main.py:798]
{rank 0/64} MD step = 388100 step time: 00:00:00.354106 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:20:27,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388100 77620 119.78 860.89 13128 -12267 -12267 16.164 16.16 7.5788 2.2861e+05 2024-05-09 21:21:06,173 INFO [main.py:798]
{rank 0/64} MD step = 388200 step time: 00:00:00.375921 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:21:12,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388200 77640 118.97 625.32 13040 -12414 -12414 16.166 16.166 7.5788 2.2861e+05 2024-05-09 21:21:50,820 INFO [main.py:798]
{rank 0/64} MD step = 388300 step time: 00:00:00.340821 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:22:00,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388300 77660 120.79 1086.6 13239 -12152 -12152 16.169 16.171 7.582 2.2871e+05 2024-05-09 21:22:37,360 INFO [main.py:798]
{rank 0/64} MD step = 388400 step time: 00:00:00.369600 Performance: 36.474 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:22:43,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388400 77680 120.09 806.12 13162 -12356 -12356 16.172 16.176 7.5824 2.2871e+05 2024-05-09 21:23:21,071 INFO [main.py:798]
{rank 0/64} MD step = 388500 step time: 00:00:00.384112 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:23:29,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388500 77700 121.71 1115.7 13340 -12224 -12224 16.178 16.18 7.5848 2.2881e+05 2024-05-09 21:24:10,071 INFO [main.py:798]
{rank 0/64} MD step = 388600 step time: 00:00:00.378185 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:24:16,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388600 77720 119.94 912.94 13145 -12232 -12232 16.181 16.184 7.5865 2.2886e+05 2024-05-09 21:24:53,859 INFO [main.py:798]
{rank 0/64} MD step = 388700 step time: 00:00:00.384432 Performance: 36.475 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:25:01,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388700 77740 120.41 1060.5 13197 -12136 -12136 16.185 16.189 7.5881 2.2892e+05 2024-05-09 21:25:38,913 INFO [main.py:798]
{rank 0/64} MD step = 388800 step time: 00:00:00.418190 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:25:45,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388800 77760 118.49 707.94 12986 -12278 -12278 16.189 16.194 7.5906 2.2896e+05 2024-05-09 21:26:24,540 INFO [main.py:798]
{rank 0/64} MD step = 388900 step time: 00:00:00.359605 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:26:33,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388900 77780 120.64 1193.1 13222 -12029 -12029 16.193 16.198 7.5949 2.2902e+05 2024-05-09 21:27:10,729 INFO [main.py:798]
{rank 0/64} MD step = 389000 step time: 00:00:00.387906 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:27:16,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389000 77800 119.58 1049.5 13106 -12056 -12056 16.197 16.202 7.5959 2.2907e+05 2024-05-09 21:27:53,767 INFO [main.py:798]
{rank 0/64} MD step = 389100 step time: 00:00:00.379951 Performance: 36.477 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:28:04,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389100 77820 120.17 797.5 13171 -12374 -12374 16.203 16.206 7.5985 2.291e+05 2024-05-09 21:28:42,103 INFO [main.py:798]
{rank 0/64} MD step = 389200 step time: 00:00:00.372696 Performance: 36.477 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:28:53,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389200 77840 119.52 901.61 13100 -12198 -12198 16.209 16.209 7.6022 2.2919e+05 2024-05-09 21:29:32,707 INFO [main.py:798]
{rank 0/64} MD step = 389300 step time: 00:00:00.405668 Performance: 36.477 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:29:40,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389300 77860 122 1208.4 13372 -12163 -12163 16.212 16.213 7.6057 2.2924e+05 2024-05-09 21:30:17,867 INFO [main.py:798]
{rank 0/64} MD step = 389400 step time: 00:00:00.394004 Performance: 36.477 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:30:30,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389400 77880 120.72 1176.8 13232 -12055 -12055 16.216 16.216 7.608 2.2929e+05 2024-05-09 21:31:09,856 INFO [main.py:798]
{rank 0/64} MD step = 389500 step time: 00:00:00.402463 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:31:18,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389500 77900 119.74 969.13 13123 -12154 -12154 16.22 16.219 7.6112 2.2931e+05 2024-05-09 21:31:55,005 INFO [main.py:798]
{rank 0/64} MD step = 389600 step time: 00:00:00.397843 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:32:02,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389600 77920 119.39 816.42 13085 -12268 -12268 16.225 16.223 7.6131 2.2938e+05 2024-05-09 21:32:39,975 INFO [main.py:798]
{rank 0/64} MD step = 389700 step time: 00:00:00.384736 Performance: 36.477 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:32:54,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389700 77940 118.97 946.17 13039 -12093 -12093 16.229 16.227 7.615 2.2942e+05 2024-05-09 21:33:31,932 INFO [main.py:798]
{rank 0/64} MD step = 389800 step time: 00:00:00.356315 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:33:39,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389800 77960 121.8 1341.7 13349 -12008 -12008 16.234 16.232 7.6159 2.2948e+05 2024-05-09 21:34:18,907 INFO [main.py:798]
{rank 0/64} MD step = 389900 step time: 00:00:00.394390 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:34:27,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389900 77980 119.74 1282.8 13124 -11841 -11841 16.238 16.236 7.6181 2.2958e+05 2024-05-09 21:35:05,018 INFO [main.py:798]
{rank 0/64} MD step = 390000 step time: 00:00:00.392669 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:35:12,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390000 78000 120.44 1196.6 13200 -12004 -12004 16.243 16.24 7.6206 2.296e+05 2024-05-09 21:35:52,576 INFO [main.py:798]
{rank 0/64} MD step = 390100 step time: 00:00:00.387466 Performance: 36.476 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:35:58,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390100 78020 122.1 1463.9 13383 -11919 -11919 16.247 16.243 7.6228 2.2969e+05 2024-05-09 21:36:38,235 INFO [main.py:798]
{rank 0/64} MD step = 390200 step time: 00:00:00.399052 Performance: 36.477 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:36:44,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390200 78040 121.89 1254.4 13359 -12104 -12104 16.251 16.248 7.6257 2.2971e+05 2024-05-09 21:37:22,043 INFO [main.py:798]
{rank 0/64} MD step = 390300 step time: 00:00:00.375616 Performance: 36.477 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:37:28,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390300 78060 119.13 962.47 13057 -12094 -12094 16.256 16.251 7.6259 2.2977e+05 2024-05-09 21:38:06,920 INFO [main.py:798]
{rank 0/64} MD step = 390400 step time: 00:00:00.389076 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:38:15,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390400 78080 120.29 1117.4 13184 -12066 -12066 16.262 16.255 7.629 2.2984e+05 2024-05-09 21:38:53,536 INFO [main.py:798]
{rank 0/64} MD step = 390500 step time: 00:00:00.387079 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:39:01,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390500 78100 119.14 1031.3 13058 -12027 -12027 16.264 16.26 7.6318 2.2991e+05 2024-05-09 21:39:39,295 INFO [main.py:798]
{rank 0/64} MD step = 390600 step time: 00:00:00.373365 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:39:46,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390600 78120 119.8 845.96 13131 -12285 -12285 16.266 16.263 7.6335 2.2994e+05 2024-05-09 21:40:26,521 INFO [main.py:798]
{rank 0/64} MD step = 390700 step time: 00:00:00.397871 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:40:34,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390700 78140 119.44 985.15 13091 -12106 -12106 16.268 16.268 7.6366 2.3001e+05 2024-05-09 21:41:12,852 INFO [main.py:798]
{rank 0/64} MD step = 390800 step time: 00:00:00.382696 Performance: 36.479 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:41:19,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390800 78160 122.16 1278.9 13389 -12110 -12110 16.275 16.273 7.6371 2.3004e+05 2024-05-09 21:41:57,316 INFO [main.py:798]
{rank 0/64} MD step = 390900 step time: 00:00:00.409396 Performance: 36.479 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:42:08,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390900 78180 120.1 1010.4 13163 -12153 -12153 16.279 16.277 7.6399 2.3011e+05 2024-05-09 21:42:46,534 INFO [main.py:798]
{rank 0/64} MD step = 391000 step time: 00:00:00.400139 Performance: 36.479 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:42:53,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391000 78200 120.2 900.16 13174 -12274 -12274 16.284 16.282 7.6436 2.3015e+05 2024-05-09 21:43:32,117 INFO [main.py:798]
{rank 0/64} MD step = 391100 step time: 00:00:00.351886 Performance: 36.479 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:43:39,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391100 78220 118.88 759.86 13029 -12269 -12269 16.289 16.286 7.6474 2.3021e+05 2024-05-09 21:44:17,989 INFO [main.py:798]
{rank 0/64} MD step = 391200 step time: 00:00:00.384040 Performance: 36.479 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:44:31,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391200 78240 118.77 866.3 13018 -12152 -12152 16.294 16.291 7.6501 2.3028e+05 2024-05-09 21:45:10,983 INFO [main.py:798]
{rank 0/64} MD step = 391300 step time: 00:00:00.349563 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:45:19,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391300 78260 121.35 1161.5 13300 -12138 -12138 16.299 16.294 7.6507 2.3034e+05 2024-05-09 21:45:57,883 INFO [main.py:798]
{rank 0/64} MD step = 391400 step time: 00:00:00.378283 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:46:05,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391400 78280 119.9 1187.5 13141 -11954 -11954 16.302 16.299 7.6523 2.304e+05 2024-05-09 21:46:42,807 INFO [main.py:798]
{rank 0/64} MD step = 391500 step time: 00:00:00.399337 Performance: 36.479 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:46:58,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391500 78300 121.13 1178.7 13276 -12097 -12097 16.305 16.305 7.6527 2.3044e+05 2024-05-09 21:47:35,211 INFO [main.py:798]
{rank 0/64} MD step = 391600 step time: 00:00:00.372065 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:47:42,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391600 78320 120.62 889.32 13221 -12331 -12331 16.308 16.308 7.6548 2.3048e+05 2024-05-09 21:48:20,846 INFO [main.py:798]
{rank 0/64} MD step = 391700 step time: 00:00:00.376666 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:48:27,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391700 78340 120.31 1036.6 13186 -12149 -12149 16.312 16.312 7.6569 2.3054e+05 2024-05-09 21:49:07,158 INFO [main.py:798]
{rank 0/64} MD step = 391800 step time: 00:00:00.373236 Performance: 36.478 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:49:14,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391800 78360 120.14 993.68 13167 -12174 -12174 16.316 16.317 7.6609 2.3057e+05 2024-05-09 21:49:51,614 INFO [main.py:798]
{rank 0/64} MD step = 391900 step time: 00:00:00.415684 Performance: 36.479 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:50:00,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391900 78380 117.04 514.49 12827 -12313 -12313 16.321 16.32 7.6615 2.3063e+05 2024-05-09 21:50:40,507 INFO [main.py:798]
{rank 0/64} MD step = 392000 step time: 00:00:00.390286 Performance: 36.479 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:50:47,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392000 78400 120.55 1030.1 13212 -12182 -12182 16.323 16.325 7.6644 2.307e+05 2024-05-09 21:51:24,420 INFO [main.py:798]
{rank 0/64} MD step = 392100 step time: 00:00:00.395541 Performance: 36.479 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:51:32,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392100 78420 119.5 967.37 13098 -12130 -12130 16.328 16.327 7.6677 2.3072e+05 2024-05-09 21:52:08,814 INFO [main.py:798]
{rank 0/64} MD step = 392200 step time: 00:00:00.376566 Performance: 36.480 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:52:18,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392200 78440 120.25 1078.3 13180 -12101 -12101 16.333 16.332 7.671 2.3077e+05 2024-05-09 21:52:56,501 INFO [main.py:798]
{rank 0/64} MD step = 392300 step time: 00:00:00.410575 Performance: 36.480 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:53:05,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392300 78460 119.59 1007.8 13107 -12100 -12100 16.336 16.337 7.6732 2.3084e+05 2024-05-09 21:53:42,388 INFO [main.py:798]
{rank 0/64} MD step = 392400 step time: 00:00:00.409602 Performance: 36.480 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:53:51,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392400 78480 120.39 970.04 13195 -12225 -12225 16.341 16.341 7.6749 2.309e+05 2024-05-09 21:54:28,176 INFO [main.py:798]
{rank 0/64} MD step = 392500 step time: 00:00:00.360208 Performance: 36.481 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:54:35,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392500 78500 119.31 907.08 13077 -12170 -12170 16.345 16.343 7.674 2.3096e+05 2024-05-09 21:55:15,193 INFO [main.py:798]
{rank 0/64} MD step = 392600 step time: 00:00:00.395559 Performance: 36.481 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:55:23,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392600 78520 121.29 1064.5 13294 -12229 -12229 16.349 16.347 7.6747 2.3105e+05 2024-05-09 21:56:00,494 INFO [main.py:798]
{rank 0/64} MD step = 392700 step time: 00:00:00.412782 Performance: 36.481 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:56:06,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392700 78540 120.62 985.91 13220 -12234 -12234 16.351 16.351 7.6769 2.3109e+05 2024-05-09 21:56:45,521 INFO [main.py:798]
{rank 0/64} MD step = 392800 step time: 00:00:00.372569 Performance: 36.481 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:56:53,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392800 78560 120.57 1078.6 13215 -12136 -12136 16.354 16.355 7.682 2.3115e+05 2024-05-09 21:57:29,365 INFO [main.py:798]
{rank 0/64} MD step = 392900 step time: 00:00:00.386688 Performance: 36.482 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:57:37,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392900 78580 119.95 922.15 13147 -12225 -12225 16.36 16.358 7.6845 2.3119e+05 2024-05-09 21:58:14,724 INFO [main.py:798]
{rank 0/64} MD step = 393000 step time: 00:00:00.388667 Performance: 36.483 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:58:21,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393000 78600 120.64 1210.7 13223 -12012 -12012 16.367 16.363 7.6846 2.3124e+05 2024-05-09 21:58:57,983 INFO [main.py:798]
{rank 0/64} MD step = 393100 step time: 00:00:00.398053 Performance: 36.483 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:59:04,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393100 78620 118.83 828.34 13024 -12196 -12196 16.371 16.367 7.687 2.3128e+05 2024-05-09 21:59:42,578 INFO [main.py:798]
{rank 0/64} MD step = 393200 step time: 00:00:00.421309 Performance: 36.484 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 21:59:49,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393200 78640 120.22 1106.3 13176 -12070 -12070 16.373 16.37 7.6884 2.3136e+05 2024-05-09 22:00:27,669 INFO [main.py:798]
{rank 0/64} MD step = 393300 step time: 00:00:00.370983 Performance: 36.484 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 22:00:39,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393300 78660 120.01 974.67 13154 -12179 -12179 16.377 16.375 7.6905 2.3143e+05 2024-05-09 22:01:19,001 INFO [main.py:798]
{rank 0/64} MD step = 393400 step time: 00:00:00.352249 Performance: 36.484 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 22:01:25,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393400 78680 121.02 1150.1 13264 -12114 -12114 16.382 16.379 7.6925 2.315e+05 2024-05-09 22:02:02,122 INFO [main.py:798]
{rank 0/64} MD step = 393500 step time: 00:00:00.375174 Performance: 36.484 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 22:02:10,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393500 78700 120.01 1210.8 13153 -11942 -11942 16.386 16.382 7.6925 2.3156e+05 2024-05-09 22:02:45,398 INFO [main.py:798]
{rank 0/64} MD step = 393600 step time: 00:00:00.400611 Performance: 36.485 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 22:02:52,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393600 78720 119.94 1125.7 13145 -12020 -12020 16.39 16.386 7.695 2.3159e+05 2024-05-09 22:03:31,106 INFO [main.py:798]
{rank 0/64} MD step = 393700 step time: 00:00:00.378978 Performance: 36.486 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 22:03:39,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393700 78740 118.51 650.24 12989 -12339 -12339 16.394 16.39 7.6969 2.3161e+05 2024-05-09 22:04:16,457 INFO [main.py:798]
{rank 0/64} MD step = 393800 step time: 00:00:00.367356 Performance: 36.486 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 22:04:23,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393800 78760 121.25 1037 13290 -12253 -12253 16.397 16.393 7.7004 2.3171e+05 2024-05-09 22:05:01,377 INFO [main.py:798]
{rank 0/64} MD step = 393900 step time: 00:00:00.410113 Performance: 36.486 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-09 22:05:07,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393900 78780 118.81 1020 13021 -12002 -12002 16.399 16.398 7.7034 2.3178e+05 2024-05-09 22:05:45,382 INFO [main.py:798]
{rank 0/64} MD step = 394000 step time: 00:00:00.372508 Performance: 36.487 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:05:52,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394000 78800 120.33 1041.2 13188 -12147 -12147 16.404 16.404 7.7053 2.3178e+05 2024-05-09 22:06:31,311 INFO [main.py:798]
{rank 0/64} MD step = 394100 step time: 00:00:00.379682 Performance: 36.487 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:06:40,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394100 78820 117.58 842.78 12887 -12045 -12045 16.407 16.409 7.7062 2.3186e+05 2024-05-09 22:07:17,886 INFO [main.py:798]
{rank 0/64} MD step = 394200 step time: 00:00:00.341695 Performance: 36.487 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:07:24,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394200 78840 119.39 1198.6 13085 -11886 -11886 16.411 16.413 7.7096 2.3193e+05 2024-05-09 22:08:00,553 INFO [main.py:798]
{rank 0/64} MD step = 394300 step time: 00:00:00.397666 Performance: 36.488 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:08:06,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394300 78860 119.94 1147.8 13146 -11998 -11998 16.415 16.418 7.7123 2.3195e+05 2024-05-09 22:08:43,922 INFO [main.py:798]
{rank 0/64} MD step = 394400 step time: 00:00:00.394630 Performance: 36.489 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:08:52,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394400 78880 121.21 1178.5 13285 -12107 -12107 16.421 16.422 7.7149 2.32e+05 2024-05-09 22:09:31,004 INFO [main.py:798]
{rank 0/64} MD step = 394500 step time: 00:00:00.413872 Performance: 36.489 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:09:38,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394500 78900 120.3 1237.5 13185 -11948 -11948 16.424 16.427 7.7173 2.3205e+05 2024-05-09 22:10:16,343 INFO [main.py:798]
{rank 0/64} MD step = 394600 step time: 00:00:00.404510 Performance: 36.490 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:10:22,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394600 78920 120.34 1226.5 13189 -11963 -11963 16.429 16.431 7.7176 2.3208e+05 2024-05-09 22:11:02,530 INFO [main.py:798]
{rank 0/64} MD step = 394700 step time: 00:00:00.385424 Performance: 36.490 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:11:19,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394700 78940 119.43 1108.4 13089 -11981 -11981 16.433 16.435 7.72 2.3217e+05 2024-05-09 22:11:55,329 INFO [main.py:798]
{rank 0/64} MD step = 394800 step time: 00:00:00.393622 Performance: 36.489 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:12:05,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394800 78960 120.19 1195.2 13173 -11978 -11978 16.438 16.441 7.7231 2.3219e+05 2024-05-09 22:12:43,087 INFO [main.py:798]
{rank 0/64} MD step = 394900 step time: 00:00:00.388770 Performance: 36.489 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:12:50,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394900 78980 121.8 1472.2 13349 -11877 -11877 16.441 16.445 7.7284 2.3228e+05 2024-05-09 22:13:27,781 INFO [main.py:798]
{rank 0/64} MD step = 395000 step time: 00:00:00.397116 Performance: 36.489 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:13:34,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395000 79000 121.63 1463.5 13331 -11867 -11867 16.446 16.448 7.7302 2.3233e+05 2024-05-09 22:14:16,973 INFO [main.py:798]
{rank 0/64} MD step = 395100 step time: 00:00:00.416125 Performance: 36.489 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:14:27,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395100 79020 120.27 1450.1 13182 -11732 -11732 16.45 16.451 7.733 2.3239e+05 2024-05-09 22:15:06,512 INFO [main.py:798]
{rank 0/64} MD step = 395200 step time: 00:00:00.381071 Performance: 36.488 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:15:13,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395200 79040 119.41 1247.7 13088 -11840 -11840 16.454 16.455 7.7357 2.3243e+05 2024-05-09 22:15:51,968 INFO [main.py:798]
{rank 0/64} MD step = 395300 step time: 00:00:00.397222 Performance: 36.489 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:15:57,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395300 79060 121.77 1567.2 13346 -11779 -11779 16.456 16.46 7.7372 2.3249e+05 2024-05-09 22:16:35,631 INFO [main.py:798]
{rank 0/64} MD step = 395400 step time: 00:00:00.387428 Performance: 36.490 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:16:41,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395400 79080 119.63 1240.8 13112 -11871 -11871 16.461 16.463 7.7389 2.3256e+05 2024-05-09 22:17:19,603 INFO [main.py:798]
{rank 0/64} MD step = 395500 step time: 00:00:00.415963 Performance: 36.490 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:17:25,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395500 79100 122.24 1425.3 13398 -11973 -11973 16.466 16.467 7.7415 2.3259e+05 2024-05-09 22:18:02,440 INFO [main.py:798]
{rank 0/64} MD step = 395600 step time: 00:00:00.391664 Performance: 36.491 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:18:12,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395600 79120 120.03 1298 13156 -11858 -11858 16.469 16.472 7.7442 2.3267e+05 2024-05-09 22:18:49,611 INFO [main.py:798]
{rank 0/64} MD step = 395700 step time: 00:00:00.432424 Performance: 36.491 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:18:56,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395700 79140 119.54 1278.1 13102 -11824 -11824 16.474 16.477 7.7442 2.3268e+05 2024-05-09 22:19:34,287 INFO [main.py:798]
{rank 0/64} MD step = 395800 step time: 00:00:00.376752 Performance: 36.492 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:19:40,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395800 79160 119.35 1149.7 13081 -11932 -11932 16.478 16.481 7.7459 2.3276e+05 2024-05-09 22:20:18,661 INFO [main.py:798]
{rank 0/64} MD step = 395900 step time: 00:00:00.410020 Performance: 36.492 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:20:25,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395900 79180 117.76 936.5 12906 -11970 -11970 16.482 16.485 7.748 2.3281e+05 2024-05-09 22:21:04,197 INFO [main.py:798]
{rank 0/64} MD step = 396000 step time: 00:00:00.390709 Performance: 36.493 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:21:12,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396000 79200 120.53 1287.7 13210 -11922 -11922 16.486 16.491 7.7509 2.3284e+05 2024-05-09 22:21:50,283 INFO [main.py:798]
{rank 0/64} MD step = 396100 step time: 00:00:00.386486 Performance: 36.493 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:21:59,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396100 79220 120.36 1324.1 13191 -11867 -11867 16.492 16.494 7.7539 2.3291e+05 2024-05-09 22:22:38,147 INFO [main.py:798]
{rank 0/64} MD step = 396200 step time: 00:00:00.358065 Performance: 36.493 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:22:43,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396200 79240 120.24 1187.2 13178 -11991 -11991 16.496 16.497 7.7553 2.3293e+05 2024-05-09 22:23:23,165 INFO [main.py:798]
{rank 0/64} MD step = 396300 step time: 00:00:00.349299 Performance: 36.493 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:23:30,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396300 79260 120.13 1339.7 13166 -11827 -11827 16.502 16.502 7.7584 2.33e+05 2024-05-09 22:24:07,913 INFO [main.py:798]
{rank 0/64} MD step = 396400 step time: 00:00:00.397186 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:24:15,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396400 79280 120.44 1291.2 13201 -11910 -11910 16.506 16.508 7.7589 2.3306e+05 2024-05-09 22:24:54,588 INFO [main.py:798]
{rank 0/64} MD step = 396500 step time: 00:00:00.430979 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:25:04,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396500 79300 119.59 1241.5 13108 -11866 -11866 16.509 16.512 7.7615 2.3307e+05 2024-05-09 22:25:43,024 INFO [main.py:798]
{rank 0/64} MD step = 396600 step time: 00:00:00.378509 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:25:49,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396600 79320 121.2 1422.6 13283 -11861 -11861 16.512 16.516 7.7645 2.3312e+05 2024-05-09 22:26:27,054 INFO [main.py:798]
{rank 0/64} MD step = 396700 step time: 00:00:00.376303 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:26:34,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396700 79340 122.68 1622.5 13446 -11823 -11823 16.518 16.52 7.7668 2.3319e+05 2024-05-09 22:27:12,813 INFO [main.py:798]
{rank 0/64} MD step = 396800 step time: 00:00:00.426999 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:27:19,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396800 79360 121.09 1297.5 13272 -11975 -11975 16.522 16.524 7.7685 2.3324e+05 2024-05-09 22:27:56,113 INFO [main.py:798]
{rank 0/64} MD step = 396900 step time: 00:00:00.395735 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:28:02,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396900 79380 118.11 1045.3 12945 -11900 -11900 16.526 16.528 7.7712 2.3328e+05 2024-05-09 22:28:47,446 INFO [main.py:798]
{rank 0/64} MD step = 397000 step time: 00:00:00.360896 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:29:02,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397000 79400 118.81 1140.3 13022 -11882 -11882 16.529 16.533 7.772 2.3334e+05 2024-05-09 22:29:39,306 INFO [main.py:798]
{rank 0/64} MD step = 397100 step time: 00:00:00.358695 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:29:47,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397100 79420 119.29 1203.6 13074 -11870 -11870 16.53 16.536 7.7731 2.3339e+05 2024-05-09 22:30:24,684 INFO [main.py:798]
{rank 0/64} MD step = 397200 step time: 00:00:00.350305 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:30:31,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397200 79440 119.32 1262.5 13077 -11815 -11815 16.534 16.541 7.7754 2.3346e+05 2024-05-09 22:31:10,402 INFO [main.py:798]
{rank 0/64} MD step = 397300 step time: 00:00:00.359732 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:31:17,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397300 79460 119.67 1168.6 13116 -11948 -11948 16.537 16.544 7.7776 2.3349e+05 2024-05-09 22:31:55,823 INFO [main.py:798]
{rank 0/64} MD step = 397400 step time: 00:00:00.391025 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:32:00,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397400 79480 119.47 1015.5 13094 -12079 -12079 16.543 16.549 7.777 2.3355e+05 2024-05-09 22:32:41,257 INFO [main.py:798]
{rank 0/64} MD step = 397500 step time: 00:00:00.338416 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:32:47,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397500 79500 120 1330.4 13152 -11822 -11822 16.547 16.553 7.7783 2.3364e+05 2024-05-09 22:33:24,608 INFO [main.py:798]
{rank 0/64} MD step = 397600 step time: 00:00:00.339084 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:33:30,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397600 79520 122.53 1625.3 13429 -11804 -11804 16.551 16.557 7.7783 2.337e+05 2024-05-09 22:34:07,894 INFO [main.py:798]
{rank 0/64} MD step = 397700 step time: 00:00:00.370814 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:34:14,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397700 79540 121.7 1586.2 13339 -11753 -11753 16.554 16.562 7.7805 2.3376e+05 2024-05-09 22:34:51,235 INFO [main.py:798]
{rank 0/64} MD step = 397800 step time: 00:00:00.347056 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:34:59,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397800 79560 119.31 1182 13076 -11894 -11894 16.559 16.568 7.7847 2.3378e+05 2024-05-09 22:35:36,943 INFO [main.py:798]
{rank 0/64} MD step = 397900 step time: 00:00:00.357171 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:35:44,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397900 79580 120.16 1336 13170 -11834 -11834 16.563 16.574 7.7895 2.3383e+05 2024-05-09 22:36:23,936 INFO [main.py:798]
{rank 0/64} MD step = 398000 step time: 00:00:00.348858 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:36:29,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398000 79600 120.08 1294.1 13161 -11867 -11867 16.567 16.578 7.792 2.3385e+05 2024-05-09 22:37:09,551 INFO [main.py:798]
{rank 0/64} MD step = 398100 step time: 00:00:00.389521 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:37:20,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398100 79620 120.1 1376.2 13163 -11787 -11787 16.572 16.583 7.7934 2.3393e+05 2024-05-09 22:37:58,598 INFO [main.py:798]
{rank 0/64} MD step = 398200 step time: 00:00:00.367693 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:38:03,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398200 79640 120.67 1431.3 13226 -11794 -11794 16.579 16.589 7.7947 2.3397e+05 2024-05-09 22:38:42,690 INFO [main.py:798]
{rank 0/64} MD step = 398300 step time: 00:00:00.367100 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:38:50,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398300 79660 120.75 1392.4 13234 -11842 -11842 16.581 16.593 7.7966 2.3401e+05 2024-05-09 22:39:27,301 INFO [main.py:798]
{rank 0/64} MD step = 398400 step time: 00:00:00.358728 Performance: 36.499 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:39:41,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398400 79680 120.88 1483.2 13248 -11765 -11765 16.585 16.6 7.7985 2.3407e+05 2024-05-09 22:40:20,463 INFO [main.py:798]
{rank 0/64} MD step = 398500 step time: 00:00:00.368098 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:40:27,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398500 79700 120.67 1377.6 13226 -11848 -11848 16.59 16.606 7.7988 2.3415e+05 2024-05-09 22:41:07,816 INFO [main.py:798]
{rank 0/64} MD step = 398600 step time: 00:00:00.398371 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:41:14,963 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398600 79720 118 1163.6 12933 -11769 -11769 16.595 16.611 7.7994 2.3419e+05 2024-05-09 22:41:52,800 INFO [main.py:798]
{rank 0/64} MD step = 398700 step time: 00:00:00.388239 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:42:00,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398700 79740 119.11 1202.3 13054 -11852 -11852 16.601 16.615 7.8024 2.3423e+05 2024-05-09 22:42:37,253 INFO [main.py:798]
{rank 0/64} MD step = 398800 step time: 00:00:00.397401 Performance: 36.499 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:42:43,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398800 79760 120.5 1480.8 13207 -11726 -11726 16.605 16.618 7.8034 2.3429e+05 2024-05-09 22:43:20,282 INFO [main.py:798]
{rank 0/64} MD step = 398900 step time: 00:00:00.388103 Performance: 36.500 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:43:28,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398900 79780 119.83 1236.4 13133 -11897 -11897 16.609 16.623 7.8044 2.3434e+05 2024-05-09 22:44:07,078 INFO [main.py:798]
{rank 0/64} MD step = 399000 step time: 00:00:00.369708 Performance: 36.500 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:44:14,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399000 79800 119.34 1266.4 13080 -11814 -11814 16.613 16.627 7.8038 2.344e+05 2024-05-09 22:44:51,287 INFO [main.py:798]
{rank 0/64} MD step = 399100 step time: 00:00:00.374043 Performance: 36.500 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:44:59,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399100 79820 120.33 1331.6 13189 -11857 -11857 16.618 16.633 7.8054 2.3444e+05 2024-05-09 22:45:36,183 INFO [main.py:798]
{rank 0/64} MD step = 399200 step time: 00:00:00.355412 Performance: 36.501 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:45:46,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399200 79840 120.41 1428.8 13197 -11768 -11768 16.621 16.638 7.8065 2.3449e+05 2024-05-09 22:46:23,610 INFO [main.py:798]
{rank 0/64} MD step = 399300 step time: 00:00:00.373893 Performance: 36.501 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:46:30,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399300 79860 121.35 1358.4 13300 -11942 -11942 16.625 16.643 7.806 2.3456e+05 2024-05-09 22:47:07,486 INFO [main.py:798]
{rank 0/64} MD step = 399400 step time: 00:00:00.381382 Performance: 36.502 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 22:47:15,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399400 79880 120.16 1158.9 13170 -12011 -12011 16.629 16.644 7.8086 2.3461e+05 2024-05-09 22:47:52,522 INFO [main.py:798]
{rank 0/64} MD step = 399500 step time: 00:00:00.377466 Performance: 36.502 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 22:47:59,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399500 79900 121.76 1528.9 13345 -11816 -11816 16.634 16.647 7.8092 2.3468e+05 2024-05-09 22:48:40,282 INFO [main.py:798]
{rank 0/64} MD step = 399600 step time: 00:00:00.365974 Performance: 36.502 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 22:48:46,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399600 79920 118.91 1031 13033 -12002 -12002 16.638 16.654 7.8122 2.3471e+05 2024-05-09 22:49:23,879 INFO [main.py:798]
{rank 0/64} MD step = 399700 step time: 00:00:00.354330 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 22:49:32,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399700 79940 120.62 1377.7 13220 -11842 -11842 16.643 16.659 7.8137 2.3476e+05 2024-05-09 22:50:10,916 INFO [main.py:798]
{rank 0/64} MD step = 399800 step time: 00:00:00.370638 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 22:50:19,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399800 79960 120.95 1219.5 13257 -12037 -12037 16.647 16.663 7.8151 2.3481e+05 2024-05-09 22:50:55,667 INFO [main.py:798]
{rank 0/64} MD step = 399900 step time: 00:00:00.377657 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 22:51:03,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399900 79980 121.78 1307.7 13347 -12040 -12040 16.652 16.666 7.8171 2.3487e+05 2024-05-09 22:51:42,298 INFO [main.py:798]
{rank 0/64} MD step = 400000 step time: 00:00:00.364636 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 22:51:50,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400000 80000 120.31 1309 13186 -11877 -11877 16.658 16.669 7.8178 2.3493e+05 2024-05-09 22:52:28,684 INFO [main.py:798]
{rank 0/64} MD step = 400100 step time: 00:00:00.371207 Performance: 36.504 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 22:52:36,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400100 80020 120.77 1450.1 13236 -11786 -11786 16.664 16.675 7.82 2.35e+05 2024-05-09 22:53:14,360 INFO [main.py:798]
{rank 0/64} MD step = 400200 step time: 00:00:00.397931 Performance: 36.504 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 22:53:23,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400200 80040 119.94 1250.8 13145 -11894 -11894 16.669 16.679 7.8232 2.3502e+05 2024-05-09 22:54:01,208 INFO [main.py:798]
{rank 0/64} MD step = 400300 step time: 00:00:00.426119 Performance: 36.504 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 22:54:09,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400300 80060 121.56 1367.9 13323 -11955 -11955 16.671 16.682 7.8251 2.3508e+05 2024-05-09 22:54:48,211 INFO [main.py:798]
{rank 0/64} MD step = 400400 step time: 00:00:00.383390 Performance: 36.504 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 22:54:55,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400400 80080 120.04 1345.4 13157 -11811 -11811 16.675 16.687 7.8264 2.3513e+05 2024-05-09 22:55:32,703 INFO [main.py:798]
{rank 0/64} MD step = 400500 step time: 00:00:00.402542 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 22:55:41,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400500 80100 120.35 1240 13190 -11950 -11950 16.681 16.693 7.8276 2.3516e+05 2024-05-09 22:56:17,169 INFO [main.py:798]
{rank 0/64} MD step = 400600 step time: 00:00:00.372911 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 22:56:23,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400600 80120 120.36 1380 13192 -11812 -11812 16.685 16.697 7.8297 2.352e+05 2024-05-09 22:57:01,508 INFO [main.py:798]
{rank 0/64} MD step = 400700 step time: 00:00:00.386314 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 22:57:09,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400700 80140 118.58 1068 12997 -11929 -11929 16.691 16.702 7.8336 2.3526e+05 2024-05-09 22:57:47,777 INFO [main.py:798]
{rank 0/64} MD step = 400800 step time: 00:00:00.414281 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 22:57:53,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400800 80160 118.29 1058.3 12964 -11906 -11906 16.696 16.706 7.8373 2.3532e+05 2024-05-09 22:58:35,685 INFO [main.py:798]
{rank 0/64} MD step = 400900 step time: 00:00:00.406599 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 22:58:42,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400900 80180 117.85 1054.6 12917 -11862 -11862 16.701 16.709 7.84 2.3533e+05 2024-05-09 22:59:20,478 INFO [main.py:798]
{rank 0/64} MD step = 401000 step time: 00:00:00.387346 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 22:59:37,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401000 80200 120.08 1122.7 13160 -12038 -12038 16.703 16.714 7.8423 2.354e+05 2024-05-09 23:00:15,955 INFO [main.py:798]
{rank 0/64} MD step = 401100 step time: 00:00:00.374510 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:00:24,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401100 80220 119.53 1131.8 13100 -11969 -11969 16.707 16.717 7.8438 2.3549e+05 2024-05-09 23:01:02,563 INFO [main.py:798]
{rank 0/64} MD step = 401200 step time: 00:00:00.370159 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:01:09,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401200 80240 120.79 1361.4 13239 -11877 -11877 16.712 16.72 7.8463 2.3553e+05 2024-05-09 23:01:46,584 INFO [main.py:798]
{rank 0/64} MD step = 401300 step time: 00:00:00.398198 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:01:55,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401300 80260 118.35 988.15 12972 -11984 -11984 16.715 16.723 7.8497 2.3558e+05 2024-05-09 23:02:38,752 INFO [main.py:798]
{rank 0/64} MD step = 401400 step time: 00:00:00.386517 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:02:46,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401400 80280 120.09 1045 13162 -12117 -12117 16.721 16.727 7.8502 2.3565e+05 2024-05-09 23:03:24,045 INFO [main.py:798]
{rank 0/64} MD step = 401500 step time: 00:00:00.368973 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:03:31,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401500 80300 120.87 1307.2 13247 -11940 -11940 16.725 16.73 7.8511 2.3569e+05 2024-05-09 23:04:09,595 INFO [main.py:798]
{rank 0/64} MD step = 401600 step time: 00:00:00.367955 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:04:15,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401600 80320 119.82 1013.6 13132 -12118 -12118 16.73 16.733 7.8543 2.3572e+05 2024-05-09 23:04:53,676 INFO [main.py:798]
{rank 0/64} MD step = 401700 step time: 00:00:00.425747 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:05:03,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401700 80340 119.98 1138.8 13150 -12011 -12011 16.732 16.736 7.8553 2.3577e+05 2024-05-09 23:05:42,684 INFO [main.py:798]
{rank 0/64} MD step = 401800 step time: 00:00:00.449505 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:05:51,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401800 80360 123.43 1435.5 13528 -12092 -12092 16.736 16.741 7.8587 2.3583e+05 2024-05-09 23:06:27,195 INFO [main.py:798]
{rank 0/64} MD step = 401900 step time: 00:00:00.373906 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:06:41,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401900 80380 120.05 1075.8 13158 -12082 -12082 16.739 16.744 7.8586 2.3588e+05 2024-05-09 23:07:19,577 INFO [main.py:798]
{rank 0/64} MD step = 402000 step time: 00:00:00.391264 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:07:40,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402000 80400 117.38 866.78 12865 -11998 -11998 16.743 16.748 7.8623 2.3592e+05 2024-05-09 23:08:17,434 INFO [main.py:798]
{rank 0/64} MD step = 402100 step time: 00:00:00.381232 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 23:08:28,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402100 80420 121.11 1258.7 13274 -12016 -12016 16.745 16.754 7.8627 2.3601e+05 2024-05-09 23:09:07,172 INFO [main.py:798]
{rank 0/64} MD step = 402200 step time: 00:00:00.359751 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 23:09:24,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402200 80440 119.46 1051.8 13092 -12041 -12041 16.749 16.757 7.8641 2.3609e+05 2024-05-09 23:10:03,987 INFO [main.py:798]
{rank 0/64} MD step = 402300 step time: 00:00:00.399747 Performance: 36.501 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 23:10:13,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402300 80460 118.81 963.92 13022 -12058 -12058 16.753 16.761 7.8672 2.361e+05 2024-05-09 23:10:52,324 INFO [main.py:798]
{rank 0/64} MD step = 402400 step time: 00:00:00.393565 Performance: 36.501 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 23:10:58,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402400 80480 119.25 965.6 13070 -12105 -12105 16.755 16.766 7.8705 2.3617e+05 2024-05-09 23:11:35,967 INFO [main.py:798]
{rank 0/64} MD step = 402500 step time: 00:00:00.362785 Performance: 36.501 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 23:11:44,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402500 80500 120.32 1059 13187 -12128 -12128 16.758 16.77 7.8717 2.3623e+05 2024-05-09 23:12:22,382 INFO [main.py:798]
{rank 0/64} MD step = 402600 step time: 00:00:00.396171 Performance: 36.502 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-09 23:12:28,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402600 80520 120.66 1188.5 13225 -12036 -12036 16.763 16.776 7.8762 2.3624e+05 2024-05-09 23:13:06,060 INFO [main.py:798]
{rank 0/64} MD step = 402700 step time: 00:00:00.407804 Performance: 36.502 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 23:13:15,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402700 80540 120.98 1221.1 13260 -12039 -12039 16.766 16.78 7.8781 2.3631e+05 2024-05-09 23:13:52,346 INFO [main.py:798]
{rank 0/64} MD step = 402800 step time: 00:00:00.407982 Performance: 36.502 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 23:13:59,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402800 80560 117.97 933.17 12929 -11996 -11996 16.769 16.782 7.882 2.364e+05 2024-05-09 23:14:39,150 INFO [main.py:798]
{rank 0/64} MD step = 402900 step time: 00:00:00.386123 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 23:14:48,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402900 80580 121.23 1354.9 13287 -11933 -11933 16.773 16.787 7.8869 2.3645e+05 2024-05-09 23:15:24,699 INFO [main.py:798]
{rank 0/64} MD step = 403000 step time: 00:00:00.394210 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 23:15:32,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403000 80600 120.38 1140.3 13194 -12054 -12054 16.778 16.793 7.8883 2.3651e+05 2024-05-09 23:16:09,615 INFO [main.py:798]
{rank 0/64} MD step = 403100 step time: 00:00:00.392966 Performance: 36.503 ns/day 0.657 hours/ns 2.112 steps/s 2024-05-09 23:16:16,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403100 80620 121.78 1222 13347 -12125 -12125 16.783 16.798 7.8897 2.3656e+05 2024-05-09 23:16:53,178 INFO [main.py:798]
{rank 0/64} MD step = 403200 step time: 00:00:00.361479 Performance: 36.504 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:17:00,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403200 80640 119.36 841.78 13082 -12240 -12240 16.786 16.802 7.8913 2.3659e+05 2024-05-09 23:17:38,772 INFO [main.py:798]
{rank 0/64} MD step = 403300 step time: 00:00:00.370757 Performance: 36.504 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:17:47,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403300 80660 119.96 1093.4 13148 -12054 -12054 16.791 16.805 7.8936 2.3667e+05 2024-05-09 23:18:24,315 INFO [main.py:798]
{rank 0/64} MD step = 403400 step time: 00:00:00.398842 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:18:31,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403400 80680 120.74 1226.1 13234 -12007 -12007 16.796 16.809 7.8951 2.3673e+05 2024-05-09 23:19:09,002 INFO [main.py:798]
{rank 0/64} MD step = 403500 step time: 00:00:00.374005 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:19:16,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403500 80700 119.76 1162.1 13125 -11963 -11963 16.802 16.813 7.8977 2.368e+05 2024-05-09 23:19:54,139 INFO [main.py:798]
{rank 0/64} MD step = 403600 step time: 00:00:00.422745 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:20:01,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403600 80720 118.56 936.04 12994 -12058 -12058 16.806 16.817 7.9025 2.3684e+05 2024-05-09 23:20:39,165 INFO [main.py:798]
{rank 0/64} MD step = 403700 step time: 00:00:00.420417 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:20:48,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403700 80740 119.74 1268.6 13124 -11855 -11855 16.809 16.82 7.9044 2.3691e+05 2024-05-09 23:21:24,554 INFO [main.py:798]
{rank 0/64} MD step = 403800 step time: 00:00:00.389416 Performance: 36.507 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:21:33,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403800 80760 119.15 1298.6 13059 -11761 -11761 16.811 16.822 7.9068 2.3697e+05 2024-05-09 23:22:10,167 INFO [main.py:798]
{rank 0/64} MD step = 403900 step time: 00:00:00.383934 Performance: 36.507 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:22:18,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403900 80780 120.04 1323.7 13157 -11833 -11833 16.817 16.827 7.9057 2.3704e+05 2024-05-09 23:22:55,795 INFO [main.py:798]
{rank 0/64} MD step = 404000 step time: 00:00:00.339306 Performance: 36.507 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:23:02,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404000 80800 119.15 1217.3 13059 -11842 -11842 16.823 16.834 7.9091 2.3707e+05 2024-05-09 23:23:37,655 INFO [main.py:798]
{rank 0/64} MD step = 404100 step time: 00:00:00.332480 Performance: 36.508 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:23:45,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404100 80820 119.07 1194.3 13051 -11856 -11856 16.828 16.837 7.9132 2.371e+05 2024-05-09 23:24:23,617 INFO [main.py:798]
{rank 0/64} MD step = 404200 step time: 00:00:00.346061 Performance: 36.508 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:24:30,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404200 80840 121.19 1379.6 13282 -11903 -11903 16.832 16.843 7.9175 2.3715e+05 2024-05-09 23:25:09,690 INFO [main.py:798]
{rank 0/64} MD step = 404300 step time: 00:00:00.340605 Performance: 36.509 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:25:17,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404300 80860 120.28 1381.7 13183 -11802 -11802 16.835 16.847 7.9191 2.372e+05 2024-05-09 23:25:54,815 INFO [main.py:798]
{rank 0/64} MD step = 404400 step time: 00:00:00.327984 Performance: 36.509 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:26:01,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404400 80880 120.47 1457.8 13204 -11746 -11746 16.839 16.852 7.9214 2.3727e+05 2024-05-09 23:26:39,835 INFO [main.py:798]
{rank 0/64} MD step = 404500 step time: 00:00:00.329555 Performance: 36.510 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:26:46,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404500 80900 119.17 1314.7 13062 -11747 -11747 16.844 16.857 7.9235 2.3731e+05 2024-05-09 23:27:25,633 INFO [main.py:798]
{rank 0/64} MD step = 404600 step time: 00:00:00.346489 Performance: 36.510 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:27:33,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404600 80920 120.11 1418.8 13164 -11745 -11745 16.846 16.86 7.9245 2.3736e+05 2024-05-09 23:28:13,201 INFO [main.py:798]
{rank 0/64} MD step = 404700 step time: 00:00:00.330248 Performance: 36.510 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:28:34,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404700 80940 121.15 1447.4 13278 -11831 -11831 16.851 16.866 7.9272 2.3739e+05 2024-05-09 23:29:11,577 INFO [main.py:798]
{rank 0/64} MD step = 404800 step time: 00:00:00.390294 Performance: 36.508 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:29:33,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404800 80960 118.67 1065.6 13006 -11940 -11940 16.853 16.87 7.9292 2.3744e+05 2024-05-09 23:30:08,714 INFO [main.py:798]
{rank 0/64} MD step = 404900 step time: 00:00:00.364398 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:30:22,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404900 80980 120.36 1233.7 13191 -11958 -11958 16.856 16.874 7.9292 2.3749e+05 2024-05-09 23:30:59,725 INFO [main.py:798]
{rank 0/64} MD step = 405000 step time: 00:00:00.393621 Performance: 36.505 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:31:05,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405000 81000 118.19 885.48 12954 -12069 -12069 16.861 16.877 7.9296 2.3755e+05 2024-05-09 23:31:43,796 INFO [main.py:798]
{rank 0/64} MD step = 405100 step time: 00:00:00.395729 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:31:52,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405100 81020 119.47 1160.9 13094 -11933 -11933 16.867 16.882 7.9329 2.3762e+05 2024-05-09 23:32:30,945 INFO [main.py:798]
{rank 0/64} MD step = 405200 step time: 00:00:00.451479 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:32:37,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405200 81040 118.86 995.39 13027 -12032 -12032 16.871 16.886 7.934 2.3762e+05 2024-05-09 23:33:17,046 INFO [main.py:798]
{rank 0/64} MD step = 405300 step time: 00:00:00.388769 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:33:26,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405300 81060 118.97 1106.8 13040 -11933 -11933 16.876 16.89 7.9362 2.3772e+05 2024-05-09 23:34:03,803 INFO [main.py:798]
{rank 0/64} MD step = 405400 step time: 00:00:00.372831 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:34:11,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405400 81080 118.02 1027.2 12936 -11908 -11908 16.881 16.896 7.9393 2.3778e+05 2024-05-09 23:34:52,297 INFO [main.py:798]
{rank 0/64} MD step = 405500 step time: 00:00:00.420676 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:35:03,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405500 81100 119.73 1212.4 13122 -11910 -11910 16.886 16.899 7.9418 2.3779e+05 2024-05-09 23:35:40,379 INFO [main.py:798]
{rank 0/64} MD step = 405600 step time: 00:00:00.408918 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:35:47,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405600 81120 121.16 1243.2 13280 -12036 -12036 16.891 16.902 7.9435 2.3785e+05 2024-05-09 23:36:26,091 INFO [main.py:798]
{rank 0/64} MD step = 405700 step time: 00:00:00.361936 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:36:33,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405700 81140 121.25 1245.5 13289 -12043 -12043 16.893 16.908 7.9462 2.379e+05 2024-05-09 23:37:10,208 INFO [main.py:798]
{rank 0/64} MD step = 405800 step time: 00:00:00.390887 Performance: 36.507 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:37:20,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405800 81160 118.31 837.28 12967 -12130 -12130 16.898 16.913 7.948 2.3794e+05 2024-05-09 23:37:59,075 INFO [main.py:798]
{rank 0/64} MD step = 405900 step time: 00:00:00.385099 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:38:07,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405900 81180 119.61 1261.8 13109 -11847 -11847 16.903 16.917 7.9517 2.3801e+05 2024-05-09 23:38:44,726 INFO [main.py:798]
{rank 0/64} MD step = 406000 step time: 00:00:00.384539 Performance: 36.507 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:38:54,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406000 81200 119.01 1124.6 13044 -11919 -11919 16.908 16.921 7.9524 2.3805e+05 2024-05-09 23:39:31,335 INFO [main.py:798]
{rank 0/64} MD step = 406100 step time: 00:00:00.404281 Performance: 36.507 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:39:38,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406100 81220 120.17 1187.6 13170 -11983 -11983 16.912 16.924 7.954 2.3808e+05 2024-05-09 23:40:15,083 INFO [main.py:798]
{rank 0/64} MD step = 406200 step time: 00:00:00.381820 Performance: 36.508 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:40:24,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406200 81240 118.64 952.78 13003 -12050 -12050 16.918 16.929 7.9566 2.3809e+05 2024-05-09 23:41:01,935 INFO [main.py:798]
{rank 0/64} MD step = 406300 step time: 00:00:00.393008 Performance: 36.508 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:41:09,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406300 81260 119.27 1194.8 13072 -11877 -11877 16.922 16.932 7.9587 2.3817e+05 2024-05-09 23:41:48,166 INFO [main.py:798]
{rank 0/64} MD step = 406400 step time: 00:00:00.401949 Performance: 36.508 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:41:55,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406400 81280 120.04 1371.4 13156 -11785 -11785 16.925 16.936 7.959 2.3822e+05 2024-05-09 23:42:32,931 INFO [main.py:798]
{rank 0/64} MD step = 406500 step time: 00:00:00.373358 Performance: 36.508 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:42:40,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406500 81300 119.03 1258.9 13045 -11786 -11786 16.93 16.941 7.9608 2.3827e+05 2024-05-09 23:43:18,600 INFO [main.py:798]
{rank 0/64} MD step = 406600 step time: 00:00:00.385587 Performance: 36.509 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:43:24,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406600 81320 118.99 1159.6 13041 -11882 -11882 16.935 16.942 7.9626 2.3833e+05 2024-05-09 23:44:01,806 INFO [main.py:798]
{rank 0/64} MD step = 406700 step time: 00:00:00.366068 Performance: 36.509 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:44:07,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406700 81340 119.65 1433.6 13114 -11681 -11681 16.938 16.946 7.9651 2.3839e+05 2024-05-09 23:44:46,361 INFO [main.py:798]
{rank 0/64} MD step = 406800 step time: 00:00:00.419023 Performance: 36.510 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:44:56,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406800 81360 121.33 1658.3 13298 -11639 -11639 16.942 16.952 7.9669 2.3845e+05 2024-05-09 23:45:38,216 INFO [main.py:798]
{rank 0/64} MD step = 406900 step time: 00:00:00.475978 Performance: 36.509 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:45:45,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406900 81380 122.2 1718.8 13393 -11675 -11675 16.946 16.955 7.9695 2.3847e+05 2024-05-09 23:46:23,525 INFO [main.py:798]
{rank 0/64} MD step = 407000 step time: 00:00:00.378649 Performance: 36.510 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:46:30,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407000 81400 121.23 1651.3 13287 -11635 -11635 16.948 16.959 7.9726 2.3852e+05 2024-05-09 23:47:05,777 INFO [main.py:798]
{rank 0/64} MD step = 407100 step time: 00:00:00.391248 Performance: 36.510 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:47:13,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407100 81420 121.32 1608.9 13297 -11688 -11688 16.951 16.963 7.9722 2.3857e+05 2024-05-09 23:47:51,293 INFO [main.py:798]
{rank 0/64} MD step = 407200 step time: 00:00:00.388924 Performance: 36.511 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:47:55,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407200 81440 119.46 1286.8 13093 -11806 -11806 16.956 16.97 7.9761 2.386e+05 2024-05-09 23:48:34,442 INFO [main.py:798]
{rank 0/64} MD step = 407300 step time: 00:00:00.383665 Performance: 36.512 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:48:43,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407300 81460 121.31 1528.7 13296 -11767 -11767 16.962 16.974 7.9798 2.3865e+05 2024-05-09 23:49:23,320 INFO [main.py:798]
{rank 0/64} MD step = 407400 step time: 00:00:00.376856 Performance: 36.511 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:49:29,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407400 81480 121.48 1446.9 13315 -11868 -11868 16.967 16.98 7.9822 2.387e+05 2024-05-09 23:50:07,560 INFO [main.py:798]
{rank 0/64} MD step = 407500 step time: 00:00:00.371359 Performance: 36.512 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:50:15,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407500 81500 119.95 1277.8 13147 -11869 -11869 16.971 16.986 7.9835 2.3874e+05 2024-05-09 23:50:51,799 INFO [main.py:798]
{rank 0/64} MD step = 407600 step time: 00:00:00.346798 Performance: 36.512 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:51:16,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407600 81520 122.33 1567.5 13408 -11840 -11840 16.978 16.989 7.9857 2.3877e+05 2024-05-09 23:51:53,957 INFO [main.py:798]
{rank 0/64} MD step = 407700 step time: 00:00:00.385000 Performance: 36.510 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:52:02,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407700 81540 121.88 1420 13358 -11938 -11938 16.981 16.994 7.9863 2.3885e+05 2024-05-09 23:52:39,622 INFO [main.py:798]
{rank 0/64} MD step = 407800 step time: 00:00:00.362873 Performance: 36.510 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:52:47,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407800 81560 120.72 1231.1 13231 -12000 -12000 16.985 16.998 7.9881 2.3887e+05 2024-05-09 23:53:24,245 INFO [main.py:798]
{rank 0/64} MD step = 407900 step time: 00:00:00.364231 Performance: 36.510 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:53:33,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407900 81580 120.76 1333.5 13236 -11902 -11902 16.989 17.004 7.9923 2.3894e+05 2024-05-09 23:54:12,935 INFO [main.py:798]
{rank 0/64} MD step = 408000 step time: 00:00:00.381583 Performance: 36.510 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:54:21,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408000 81600 121.52 1323.2 13319 -11996 -11996 16.992 17.008 7.9924 2.3898e+05 2024-05-09 23:54:58,792 INFO [main.py:798]
{rank 0/64} MD step = 408100 step time: 00:00:00.372962 Performance: 36.511 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:55:06,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408100 81620 119.79 1328.2 13129 -11801 -11801 16.998 17.011 7.9953 2.3906e+05 2024-05-09 23:55:44,100 INFO [main.py:798]
{rank 0/64} MD step = 408200 step time: 00:00:00.347628 Performance: 36.511 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:55:50,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408200 81640 120.19 1235.5 13173 -11938 -11938 17 17.014 7.9967 2.391e+05 2024-05-09 23:56:27,942 INFO [main.py:798]
{rank 0/64} MD step = 408300 step time: 00:00:00.364490 Performance: 36.512 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:56:35,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408300 81660 119.93 1132 13144 -12012 -12012 17.008 17.017 7.9994 2.392e+05 2024-05-09 23:57:12,976 INFO [main.py:798]
{rank 0/64} MD step = 408400 step time: 00:00:00.364032 Performance: 36.512 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:57:20,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408400 81680 118.39 939.09 12976 -12037 -12037 17.013 17.021 8.0013 2.392e+05 2024-05-09 23:58:01,975 INFO [main.py:798]
{rank 0/64} MD step = 408500 step time: 00:00:00.372038 Performance: 36.512 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:58:08,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408500 81700 119.94 1036.4 13145 -12109 -12109 17.016 17.025 8.0034 2.3922e+05 2024-05-09 23:58:46,510 INFO [main.py:798]
{rank 0/64} MD step = 408600 step time: 00:00:00.401961 Performance: 36.512 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:58:53,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408600 81720 118.4 1045.7 12977 -11931 -11931 17.02 17.03 8.0043 2.3932e+05 2024-05-09 23:59:30,999 INFO [main.py:798]
{rank 0/64} MD step = 408700 step time: 00:00:00.334732 Performance: 36.513 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-09 23:59:37,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408700 81740 120.56 1369.3 13213 -11844 -11844 17.023 17.034 8.0076 2.3936e+05 2024-05-10 00:00:15,025 INFO [main.py:798]
{rank 0/64} MD step = 408800 step time: 00:00:00.330370 Performance: 36.513 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:00:22,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408800 81760 118.24 1179 12959 -11780 -11780 17.029 17.039 8.0093 2.3944e+05 2024-05-10 00:01:00,165 INFO [main.py:798]
{rank 0/64} MD step = 408900 step time: 00:00:00.393906 Performance: 36.514 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:01:06,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408900 81780 119.84 1426.2 13135 -11709 -11709 17.035 17.045 8.0093 2.3948e+05 2024-05-10 00:01:46,189 INFO [main.py:798]
{rank 0/64} MD step = 409000 step time: 00:00:00.397034 Performance: 36.514 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:01:52,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409000 81800 121.1 1374.8 13273 -11898 -11898 17.039 17.047 8.011 2.395e+05 2024-05-10 00:02:30,347 INFO [main.py:798]
{rank 0/64} MD step = 409100 step time: 00:00:00.383251 Performance: 36.515 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:02:37,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409100 81820 119.18 982.36 13062 -12080 -12080 17.041 17.051 8.0128 2.3953e+05 2024-05-10 00:03:16,074 INFO [main.py:798]
{rank 0/64} MD step = 409200 step time: 00:00:00.383861 Performance: 36.515 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:03:22,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409200 81840 120.06 1190.9 13159 -11968 -11968 17.045 17.056 8.0157 2.396e+05 2024-05-10 00:04:03,330 INFO [main.py:798]
{rank 0/64} MD step = 409300 step time: 00:00:00.386163 Performance: 36.515 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:04:10,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409300 81860 119.38 1204 13084 -11880 -11880 17.048 17.061 8.0187 2.3969e+05 2024-05-10 00:04:48,439 INFO [main.py:798]
{rank 0/64} MD step = 409400 step time: 00:00:00.379213 Performance: 36.515 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:04:55,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409400 81880 121.5 1301.8 13316 -12014 -12014 17.054 17.066 8.0196 2.397e+05 2024-05-10 00:05:33,021 INFO [main.py:798]
{rank 0/64} MD step = 409500 step time: 00:00:00.393016 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:05:40,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409500 81900 119.06 1059.9 13049 -11989 -11989 17.059 17.07 8.0216 2.3978e+05 2024-05-10 00:06:18,867 INFO [main.py:798]
{rank 0/64} MD step = 409600 step time: 00:00:00.401362 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:06:29,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409600 81920 119.81 1114.1 13131 -12017 -12017 17.065 17.074 8.0217 2.3981e+05 2024-05-10 00:07:05,924 INFO [main.py:798]
{rank 0/64} MD step = 409700 step time: 00:00:01.182995 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:07:15,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409700 81940 120.27 1056.6 13182 -12126 -12126 17.069 17.078 8.0242 2.3988e+05 2024-05-10 00:07:55,016 INFO [main.py:798]
{rank 0/64} MD step = 409800 step time: 00:00:00.376953 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:08:02,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409800 81960 119.42 1096 13088 -11992 -11992 17.071 17.079 8.0264 2.3992e+05 2024-05-10 00:08:41,676 INFO [main.py:798]
{rank 0/64} MD step = 409900 step time: 00:00:00.391985 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:08:49,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409900 81980 118.96 815.13 13039 -12224 -12224 17.076 17.083 8.028 2.3997e+05 2024-05-10 00:09:28,211 INFO [main.py:798]
{rank 0/64} MD step = 410000 step time: 00:00:00.368862 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:09:42,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410000 82000 118.72 914.81 13012 -12097 -12097 17.08 17.085 8.0297 2.4005e+05 2024-05-10 00:10:20,286 INFO [main.py:798]
{rank 0/64} MD step = 410100 step time: 00:00:00.331425 Performance: 36.515 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:10:30,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410100 82020 117.57 659.6 12886 -12226 -12226 17.083 17.089 8.0316 2.4007e+05 2024-05-10 00:11:06,721 INFO [main.py:798]
{rank 0/64} MD step = 410200 step time: 00:00:00.361386 Performance: 36.515 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:11:15,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410200 82040 120.77 1098.2 13237 -12139 -12139 17.089 17.092 8.0355 2.4016e+05 2024-05-10 00:11:53,228 INFO [main.py:798]
{rank 0/64} MD step = 410300 step time: 00:00:00.332040 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:12:09,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410300 82060 119.6 984.59 13108 -12124 -12124 17.093 17.097 8.0378 2.402e+05 2024-05-10 00:12:49,645 INFO [main.py:798]
{rank 0/64} MD step = 410400 step time: 00:00:00.347464 Performance: 36.514 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:12:57,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410400 82080 118.26 857.88 12962 -12104 -12104 17.101 17.099 8.0394 2.4024e+05 2024-05-10 00:13:39,296 INFO [main.py:798]
{rank 0/64} MD step = 410500 step time: 00:00:00.363563 Performance: 36.513 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:13:47,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410500 82100 120.69 1264.1 13227 -11963 -11963 17.105 17.102 8.0399 2.4028e+05 2024-05-10 00:14:24,363 INFO [main.py:798]
{rank 0/64} MD step = 410600 step time: 00:00:00.364595 Performance: 36.514 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:14:32,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410600 82120 120.11 1249 13164 -11915 -11915 17.109 17.105 8.0409 2.4035e+05 2024-05-10 00:15:10,652 INFO [main.py:798]
{rank 0/64} MD step = 410700 step time: 00:00:00.394633 Performance: 36.514 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:15:18,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410700 82140 121.26 1420 13291 -11871 -11871 17.113 17.108 8.0434 2.4041e+05 2024-05-10 00:15:53,858 INFO [main.py:798]
{rank 0/64} MD step = 410800 step time: 00:00:00.356677 Performance: 36.515 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:16:01,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410800 82160 119.36 1104.1 13082 -11978 -11978 17.117 17.114 8.0449 2.4047e+05 2024-05-10 00:16:40,526 INFO [main.py:798]
{rank 0/64} MD step = 410900 step time: 00:00:00.352717 Performance: 36.515 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:16:47,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410900 82180 119.9 1113.4 13142 -12028 -12028 17.121 17.117 8.0497 2.4052e+05 2024-05-10 00:17:25,700 INFO [main.py:798]
{rank 0/64} MD step = 411000 step time: 00:00:00.356329 Performance: 36.515 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:17:34,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411000 82200 121.06 1200.9 13268 -12067 -12067 17.124 17.121 8.0514 2.4056e+05 2024-05-10 00:18:10,767 INFO [main.py:798]
{rank 0/64} MD step = 411100 step time: 00:00:00.347858 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:18:19,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411100 82220 119.44 1119.4 13091 -11972 -11972 17.129 17.125 8.0528 2.4063e+05 2024-05-10 00:18:57,061 INFO [main.py:798]
{rank 0/64} MD step = 411200 step time: 00:00:00.408721 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:19:09,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411200 82240 118.18 879.18 12952 -12073 -12073 17.133 17.132 8.0539 2.4064e+05 2024-05-10 00:19:46,948 INFO [main.py:798]
{rank 0/64} MD step = 411300 step time: 00:00:00.380306 Performance: 36.515 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:19:54,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411300 82260 121.08 1365.9 13271 -11905 -11905 17.138 17.134 8.0563 2.4072e+05 2024-05-10 00:20:33,344 INFO [main.py:798]
{rank 0/64} MD step = 411400 step time: 00:00:00.403744 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:20:40,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411400 82280 121.1 1365.9 13273 -11907 -11907 17.142 17.139 8.0582 2.4071e+05 2024-05-10 00:21:17,479 INFO [main.py:798]
{rank 0/64} MD step = 411500 step time: 00:00:00.373445 Performance: 36.516 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:21:23,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411500 82300 120.86 1311.2 13246 -11935 -11935 17.145 17.144 8.0623 2.408e+05 2024-05-10 00:22:02,428 INFO [main.py:798]
{rank 0/64} MD step = 411600 step time: 00:00:00.358215 Performance: 36.517 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:22:08,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411600 82320 121.13 1415.2 13276 -11861 -11861 17.15 17.149 8.0639 2.4085e+05 2024-05-10 00:22:46,806 INFO [main.py:798]
{rank 0/64} MD step = 411700 step time: 00:00:00.376137 Performance: 36.517 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:22:54,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411700 82340 119.47 1245.7 13094 -11848 -11848 17.154 17.152 8.0667 2.4091e+05 2024-05-10 00:23:31,337 INFO [main.py:798]
{rank 0/64} MD step = 411800 step time: 00:00:00.394900 Performance: 36.518 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:23:42,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411800 82360 120.61 1340.1 13219 -11879 -11879 17.16 17.157 8.0692 2.4096e+05 2024-05-10 00:24:20,376 INFO [main.py:798]
{rank 0/64} MD step = 411900 step time: 00:00:00.370999 Performance: 36.517 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:24:27,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411900 82380 119.13 1260.8 13056 -11796 -11796 17.162 17.162 8.0709 2.4103e+05 2024-05-10 00:25:05,335 INFO [main.py:798]
{rank 0/64} MD step = 412000 step time: 00:00:00.344147 Performance: 36.518 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:25:13,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412000 82400 120.71 1263.5 13230 -11966 -11966 17.166 17.166 8.0723 2.4108e+05 2024-05-10 00:25:51,456 INFO [main.py:798]
{rank 0/64} MD step = 412100 step time: 00:00:00.403179 Performance: 36.518 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:25:59,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412100 82420 119.04 1043 13047 -12004 -12004 17.17 17.17 8.0756 2.4114e+05 2024-05-10 00:26:36,130 INFO [main.py:798]
{rank 0/64} MD step = 412200 step time: 00:00:00.356788 Performance: 36.519 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:26:44,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412200 82440 118.98 829.72 13041 -12211 -12211 17.176 17.172 8.0785 2.4119e+05 2024-05-10 00:27:20,989 INFO [main.py:798]
{rank 0/64} MD step = 412300 step time: 00:00:00.358943 Performance: 36.519 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:27:28,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412300 82460 119.12 1165.8 13056 -11890 -11890 17.18 17.176 8.0814 2.4127e+05 2024-05-10 00:28:06,092 INFO [main.py:798]
{rank 0/64} MD step = 412400 step time: 00:00:00.351308 Performance: 36.519 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:29:25,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412400 82480 121.2 1308.7 13284 -11975 -11975 17.187 17.18 8.083 2.4131e+05 2024-05-10 00:30:07,316 INFO [main.py:798]
{rank 0/64} MD step = 412500 step time: 00:00:00.347219 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-10 00:30:59,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412500 82500 118.01 968.09 12934 -11966 -11966 17.194 17.182 8.0864 2.4136e+05 2024-05-10 00:31:50,210 INFO [main.py:798]
{rank 0/64} MD step = 412600 step time: 00:00:00.384525 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:31:56,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412600 82520 119.41 1076 13087 -12011 -12011 17.197 17.186 8.0876 2.4144e+05 2024-05-10 00:32:34,367 INFO [main.py:798]
{rank 0/64} MD step = 412700 step time: 00:00:00.363341 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:32:42,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412700 82540 119.95 897.86 13147 -12249 -12249 17.2 17.192 8.0894 2.4146e+05 2024-05-10 00:33:20,919 INFO [main.py:798]
{rank 0/64} MD step = 412800 step time: 00:00:00.406383 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:33:29,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412800 82560 119.96 1059.1 13148 -12089 -12089 17.205 17.196 8.0912 2.4153e+05 2024-05-10 00:34:06,435 INFO [main.py:798]
{rank 0/64} MD step = 412900 step time: 00:00:00.393332 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:34:16,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412900 82580 119.43 791.92 13090 -12298 -12298 17.21 17.2 8.0921 2.4159e+05 2024-05-10 00:34:53,123 INFO [main.py:798]
{rank 0/64} MD step = 413000 step time: 00:00:00.374696 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:34:59,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413000 82600 119.04 875.19 13047 -12172 -12172 17.214 17.206 8.0961 2.4166e+05 2024-05-10 00:35:37,302 INFO [main.py:798]
{rank 0/64} MD step = 413100 step time: 00:00:00.384994 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:35:43,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413100 82620 119.43 902.53 13089 -12187 -12187 17.217 17.212 8.0979 2.4172e+05 2024-05-10 00:36:24,165 INFO [main.py:798]
{rank 0/64} MD step = 413200 step time: 00:00:00.394970 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:36:30,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413200 82640 120.01 878.79 13153 -12275 -12275 17.222 17.216 8.0981 2.4172e+05 2024-05-10 00:37:09,693 INFO [main.py:798]
{rank 0/64} MD step = 413300 step time: 00:00:00.393904 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:37:50,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413300 82660 117.72 959.37 12902 -11943 -11943 17.225 17.22 8.1006 2.4182e+05 2024-05-10 00:38:25,881 INFO [main.py:798]
{rank 0/64} MD step = 413400 step time: 00:00:00.396600 Performance: 36.492 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:38:30,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413400 82680 121.22 1271.4 13285 -12014 -12014 17.23 17.223 8.1023 2.4187e+05 2024-05-10 00:39:10,206 INFO [main.py:798]
{rank 0/64} MD step = 413500 step time: 00:00:00.385980 Performance: 36.493 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:39:19,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413500 82700 119.05 846.46 13048 -12201 -12201 17.234 17.228 8.1038 2.419e+05 2024-05-10 00:39:55,936 INFO [main.py:798]
{rank 0/64} MD step = 413600 step time: 00:00:00.381989 Performance: 36.493 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:40:02,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413600 82720 119.46 1024.6 13093 -12068 -12068 17.238 17.233 8.1067 2.4195e+05 2024-05-10 00:40:41,616 INFO [main.py:798]
{rank 0/64} MD step = 413700 step time: 00:00:00.385310 Performance: 36.493 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:40:49,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413700 82740 120.52 1219.5 13209 -11989 -11989 17.241 17.237 8.1097 2.4204e+05 2024-05-10 00:41:25,946 INFO [main.py:798]
{rank 0/64} MD step = 413800 step time: 00:00:00.380070 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:41:53,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413800 82760 119.97 1040.7 13148 -12108 -12108 17.244 17.242 8.1135 2.421e+05 2024-05-10 00:42:31,239 INFO [main.py:798]
{rank 0/64} MD step = 413900 step time: 00:00:00.354151 Performance: 36.491 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:42:38,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413900 82780 119.88 1238.1 13139 -11901 -11901 17.247 17.247 8.1139 2.4215e+05 2024-05-10 00:43:14,797 INFO [main.py:798]
{rank 0/64} MD step = 414000 step time: 00:00:00.341433 Performance: 36.491 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:43:19,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414000 82800 119.4 1007.7 13087 -12079 -12079 17.252 17.252 8.1152 2.422e+05 2024-05-10 00:44:00,297 INFO [main.py:798]
{rank 0/64} MD step = 414100 step time: 00:00:00.373300 Performance: 36.492 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:44:08,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414100 82820 120.88 1159.6 13249 -12089 -12089 17.256 17.255 8.1186 2.4224e+05 2024-05-10 00:44:46,674 INFO [main.py:798]
{rank 0/64} MD step = 414200 step time: 00:00:00.383517 Performance: 36.492 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:44:52,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414200 82840 120.31 1266.4 13186 -11920 -11920 17.26 17.261 8.1214 2.4228e+05 2024-05-10 00:45:31,235 INFO [main.py:798]
{rank 0/64} MD step = 414300 step time: 00:00:00.348085 Performance: 36.492 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:45:44,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414300 82860 120 1256.8 13153 -11896 -11896 17.265 17.264 8.1235 2.4233e+05 2024-05-10 00:46:22,199 INFO [main.py:798]
{rank 0/64} MD step = 414400 step time: 00:00:00.394229 Performance: 36.492 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:46:28,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414400 82880 118.13 987.67 12947 -11959 -11959 17.27 17.267 8.1255 2.4241e+05 2024-05-10 00:47:07,246 INFO [main.py:798]
{rank 0/64} MD step = 414500 step time: 00:00:00.416587 Performance: 36.492 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:47:18,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414500 82900 120.63 1109.3 13221 -12112 -12112 17.273 17.272 8.1267 2.4242e+05 2024-05-10 00:47:55,015 INFO [main.py:798]
{rank 0/64} MD step = 414600 step time: 00:00:00.438054 Performance: 36.492 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:48:01,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414600 82920 120.02 927.04 13154 -12227 -12227 17.276 17.275 8.1262 2.4247e+05 2024-05-10 00:48:39,017 INFO [main.py:798]
{rank 0/64} MD step = 414700 step time: 00:00:00.361127 Performance: 36.493 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:48:46,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414700 82940 120.27 846.51 13182 -12336 -12336 17.28 17.28 8.1288 2.4253e+05 2024-05-10 00:49:23,072 INFO [main.py:798]
{rank 0/64} MD step = 414800 step time: 00:00:00.378132 Performance: 36.493 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:49:29,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414800 82960 121.14 1145.7 13277 -12131 -12131 17.284 17.283 8.1305 2.4258e+05 2024-05-10 00:50:06,962 INFO [main.py:798]
{rank 0/64} MD step = 414900 step time: 00:00:00.394821 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:50:14,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414900 82980 119.24 1048.2 13069 -12021 -12021 17.289 17.288 8.1334 2.4267e+05 2024-05-10 00:50:51,582 INFO [main.py:798]
{rank 0/64} MD step = 415000 step time: 00:00:00.368536 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:50:59,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415000 83000 120.94 1054.5 13255 -12201 -12201 17.293 17.29 8.1347 2.4273e+05 2024-05-10 00:51:37,863 INFO [main.py:798]
{rank 0/64} MD step = 415100 step time: 00:00:00.370876 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:51:47,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415100 83020 117.89 942.73 12921 -11979 -11979 17.298 17.294 8.1373 2.428e+05 2024-05-10 00:52:26,198 INFO [main.py:798]
{rank 0/64} MD step = 415200 step time: 00:00:00.373758 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:52:33,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415200 83040 119.53 960.26 13101 -12141 -12141 17.304 17.299 8.138 2.4287e+05 2024-05-10 00:53:11,771 INFO [main.py:798]
{rank 0/64} MD step = 415300 step time: 00:00:00.411809 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:53:25,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415300 83060 121.09 1024.6 13271 -12247 -12247 17.307 17.306 8.1405 2.4292e+05 2024-05-10 00:54:01,146 INFO [main.py:798]
{rank 0/64} MD step = 415400 step time: 00:00:00.374772 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:54:09,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415400 83080 118.56 749.47 12994 -12244 -12244 17.31 17.309 8.1414 2.4296e+05 2024-05-10 00:54:47,532 INFO [main.py:798]
{rank 0/64} MD step = 415500 step time: 00:00:00.399913 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:54:59,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415500 83100 120.28 1059.8 13183 -12123 -12123 17.313 17.312 8.143 2.4305e+05 2024-05-10 00:55:36,806 INFO [main.py:798]
{rank 0/64} MD step = 415600 step time: 00:00:00.367477 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:55:44,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415600 83120 119.58 724.8 13106 -12381 -12381 17.315 17.315 8.144 2.4309e+05 2024-05-10 00:56:20,811 INFO [main.py:798]
{rank 0/64} MD step = 415700 step time: 00:00:00.384025 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:56:28,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415700 83140 119.73 783.54 13123 -12340 -12340 17.319 17.318 8.1465 2.4311e+05 2024-05-10 00:57:04,981 INFO [main.py:798]
{rank 0/64} MD step = 415800 step time: 00:00:00.375343 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:57:11,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415800 83160 122.71 1181.9 13450 -12268 -12268 17.321 17.323 8.1471 2.4319e+05 2024-05-10 00:57:49,921 INFO [main.py:798]
{rank 0/64} MD step = 415900 step time: 00:00:00.395079 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:57:59,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415900 83180 119.89 848.52 13140 -12292 -12292 17.324 17.327 8.1495 2.4321e+05 2024-05-10 00:58:36,859 INFO [main.py:798]
{rank 0/64} MD step = 416000 step time: 00:00:00.426647 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:58:44,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416000 83200 119.87 1079.9 13138 -12058 -12058 17.327 17.332 8.1512 2.4328e+05 2024-05-10 00:59:23,898 INFO [main.py:798]
{rank 0/64} MD step = 416100 step time: 00:00:00.366375 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 00:59:37,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416100 83220 119.85 1132.6 13136 -12004 -12004 17.33 17.335 8.152 2.4332e+05 2024-05-10 01:00:14,768 INFO [main.py:798]
{rank 0/64} MD step = 416200 step time: 00:00:00.384740 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:00:22,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416200 83240 118.92 1043.9 13034 -11990 -11990 17.335 17.341 8.1546 2.434e+05 2024-05-10 01:01:00,278 INFO [main.py:798]
{rank 0/64} MD step = 416300 step time: 00:00:00.373551 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:01:08,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416300 83260 120.64 1209.8 13222 -12012 -12012 17.34 17.347 8.1555 2.4343e+05 2024-05-10 01:01:45,661 INFO [main.py:798]
{rank 0/64} MD step = 416400 step time: 00:00:00.402801 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:01:53,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416400 83280 121.63 1209.7 13330 -12121 -12121 17.344 17.35 8.1583 2.4348e+05 2024-05-10 01:02:30,491 INFO [main.py:798]
{rank 0/64} MD step = 416500 step time: 00:00:00.429330 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:02:38,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416500 83300 120.55 1100.7 13212 -12112 -12112 17.351 17.354 8.1603 2.4353e+05 2024-05-10 01:03:17,607 INFO [main.py:798]
{rank 0/64} MD step = 416600 step time: 00:00:00.384058 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:03:27,472 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416600 83320 119.77 973.17 13126 -12153 -12153 17.355 17.358 8.1628 2.4357e+05 2024-05-10 01:04:06,775 INFO [main.py:798]
{rank 0/64} MD step = 416700 step time: 00:00:00.427497 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:04:16,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416700 83340 121.04 1149.7 13266 -12116 -12116 17.358 17.362 8.1645 2.436e+05 2024-05-10 01:04:52,410 INFO [main.py:798]
{rank 0/64} MD step = 416800 step time: 00:00:00.376356 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:04:56,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416800 83360 120.11 1325.4 13165 -11839 -11839 17.363 17.365 8.1647 2.4369e+05 2024-05-10 01:05:35,876 INFO [main.py:798]
{rank 0/64} MD step = 416900 step time: 00:00:00.374529 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:05:43,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416900 83380 119.68 964.66 13117 -12153 -12153 17.369 17.368 8.1676 2.4373e+05 2024-05-10 01:06:20,431 INFO [main.py:798]
{rank 0/64} MD step = 417000 step time: 00:00:00.377323 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:06:25,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417000 83400 118.49 599.52 12987 -12387 -12387 17.374 17.373 8.17 2.4372e+05 2024-05-10 01:07:06,643 INFO [main.py:798]
{rank 0/64} MD step = 417100 step time: 00:00:00.386486 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:07:15,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417100 83420 122.3 1396.4 13404 -12008 -12008 17.377 17.377 8.1711 2.4384e+05 2024-05-10 01:07:52,136 INFO [main.py:798]
{rank 0/64} MD step = 417200 step time: 00:00:00.404028 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:07:59,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417200 83440 119.37 1062.5 13084 -12021 -12021 17.381 17.383 8.1736 2.439e+05 2024-05-10 01:08:37,893 INFO [main.py:798]
{rank 0/64} MD step = 417300 step time: 00:00:00.397247 Performance: 36.499 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:08:46,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417300 83460 121.49 1288.1 13315 -12027 -12027 17.386 17.388 8.1771 2.4397e+05 2024-05-10 01:09:26,282 INFO [main.py:798]
{rank 0/64} MD step = 417400 step time: 00:00:00.406062 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:09:34,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417400 83480 119.92 1062.5 13144 -12081 -12081 17.391 17.392 8.18 2.4398e+05 2024-05-10 01:10:09,965 INFO [main.py:798]
{rank 0/64} MD step = 417500 step time: 00:00:00.375628 Performance: 36.499 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:10:19,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417500 83500 119.45 863.51 13092 -12229 -12229 17.394 17.396 8.1814 2.4405e+05 2024-05-10 01:10:58,915 INFO [main.py:798]
{rank 0/64} MD step = 417600 step time: 00:00:00.381635 Performance: 36.499 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:11:07,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417600 83520 120.74 1193 13233 -12040 -12040 17.402 17.401 8.1837 2.4411e+05 2024-05-10 01:11:43,437 INFO [main.py:798]
{rank 0/64} MD step = 417700 step time: 00:00:00.396438 Performance: 36.499 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:12:01,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417700 83540 119.8 1074.1 13130 -12056 -12056 17.406 17.405 8.1851 2.4419e+05 2024-05-10 01:12:39,268 INFO [main.py:798]
{rank 0/64} MD step = 417800 step time: 00:00:00.371558 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:12:52,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417800 83560 119.03 1116.3 13046 -11930 -11930 17.411 17.409 8.1885 2.4425e+05 2024-05-10 01:13:28,743 INFO [main.py:798]
{rank 0/64} MD step = 417900 step time: 00:00:00.379812 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:13:36,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417900 83580 120.05 760.85 13157 -12396 -12396 17.415 17.414 8.1898 2.4424e+05 2024-05-10 01:14:14,640 INFO [main.py:798]
{rank 0/64} MD step = 418000 step time: 00:00:00.411152 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:14:23,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418000 83600 119.05 944.82 13048 -12103 -12103 17.42 17.418 8.1915 2.4431e+05 2024-05-10 01:15:03,999 INFO [main.py:798]
{rank 0/64} MD step = 418100 step time: 00:00:00.408577 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:15:15,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418100 83620 119.89 995.32 13140 -12145 -12145 17.425 17.425 8.1936 2.4438e+05 2024-05-10 01:15:51,509 INFO [main.py:798]
{rank 0/64} MD step = 418200 step time: 00:00:00.367534 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:16:02,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418200 83640 121.62 1273.2 13330 -12056 -12056 17.43 17.428 8.1967 2.4444e+05 2024-05-10 01:16:40,029 INFO [main.py:798]
{rank 0/64} MD step = 418300 step time: 00:00:00.350711 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:16:48,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418300 83660 121.99 1319.2 13370 -12051 -12051 17.435 17.432 8.2005 2.4452e+05 2024-05-10 01:17:26,145 INFO [main.py:798]
{rank 0/64} MD step = 418400 step time: 00:00:00.382740 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:17:32,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418400 83680 120.49 1116.3 13206 -12090 -12090 17.44 17.437 8.2012 2.4457e+05 2024-05-10 01:18:11,458 INFO [main.py:798]
{rank 0/64} MD step = 418500 step time: 00:00:00.398981 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:18:22,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418500 83700 120.62 1157.7 13221 -12063 -12063 17.443 17.442 8.2035 2.4461e+05 2024-05-10 01:19:00,045 INFO [main.py:798]
{rank 0/64} MD step = 418600 step time: 00:00:00.393128 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:19:11,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418600 83720 119.14 1115 13058 -11943 -11943 17.448 17.446 8.2037 2.4466e+05 2024-05-10 01:19:52,047 INFO [main.py:798]
{rank 0/64} MD step = 418700 step time: 00:00:00.349742 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:19:59,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418700 83740 120.37 1133.8 13192 -12058 -12058 17.452 17.448 8.2059 2.4469e+05 2024-05-10 01:20:37,891 INFO [main.py:798]
{rank 0/64} MD step = 418800 step time: 00:00:00.373393 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:20:46,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418800 83760 119.29 834.67 13075 -12240 -12240 17.456 17.451 8.2082 2.4475e+05 2024-05-10 01:21:22,116 INFO [main.py:798]
{rank 0/64} MD step = 418900 step time: 00:00:00.330912 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:21:30,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418900 83780 120.58 1007.3 13215 -12208 -12208 17.459 17.454 8.2088 2.448e+05 2024-05-10 01:22:08,364 INFO [main.py:798]
{rank 0/64} MD step = 419000 step time: 00:00:00.353808 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:22:16,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419000 83800 119.47 966.85 13094 -12127 -12127 17.461 17.458 8.2104 2.4488e+05 2024-05-10 01:22:54,638 INFO [main.py:798]
{rank 0/64} MD step = 419100 step time: 00:00:00.368134 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:23:02,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419100 83820 118.56 958.65 12994 -12036 -12036 17.464 17.462 8.2138 2.4493e+05 2024-05-10 01:23:41,302 INFO [main.py:798]
{rank 0/64} MD step = 419200 step time: 00:00:00.379588 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:23:47,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419200 83840 121.69 1206.6 13337 -12130 -12130 17.468 17.465 8.2194 2.4502e+05 2024-05-10 01:24:31,030 INFO [main.py:798]
{rank 0/64} MD step = 419300 step time: 00:00:00.365926 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:24:38,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419300 83860 119.84 1029.8 13135 -12105 -12105 17.47 17.468 8.222 2.4507e+05 2024-05-10 01:25:16,021 INFO [main.py:798]
{rank 0/64} MD step = 419400 step time: 00:00:00.376345 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:25:27,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419400 83880 117.15 640.53 12840 -12199 -12199 17.474 17.473 8.2241 2.4514e+05 2024-05-10 01:26:04,476 INFO [main.py:798]
{rank 0/64} MD step = 419500 step time: 00:00:00.330822 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:26:11,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419500 83900 118.19 685.02 12953 -12268 -12268 17.478 17.477 8.2249 2.4518e+05 2024-05-10 01:26:48,374 INFO [main.py:798]
{rank 0/64} MD step = 419600 step time: 00:00:00.374959 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:26:56,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419600 83920 116.2 458.35 12736 -12278 -12278 17.481 17.481 8.2265 2.4523e+05 2024-05-10 01:27:35,791 INFO [main.py:798]
{rank 0/64} MD step = 419700 step time: 00:00:00.375311 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:27:45,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419700 83940 120.04 895.93 13157 -12261 -12261 17.484 17.484 8.2272 2.4528e+05 2024-05-10 01:28:23,260 INFO [main.py:798]
{rank 0/64} MD step = 419800 step time: 00:00:00.344189 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:28:37,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419800 83960 121.52 1094.3 13318 -12224 -12224 17.489 17.488 8.2283 2.4535e+05 2024-05-10 01:29:14,399 INFO [main.py:798]
{rank 0/64} MD step = 419900 step time: 00:00:00.385809 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:29:22,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419900 83980 119.27 844.71 13072 -12227 -12227 17.491 17.492 8.231 2.4539e+05 2024-05-10 01:29:59,675 INFO [main.py:798]
{rank 0/64} MD step = 420000 step time: 00:00:00.396236 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:30:11,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420000 84000 120.08 1007.4 13161 -12153 -12153 17.494 17.498 8.2316 2.4542e+05 2024-05-10 01:30:53,469 INFO [main.py:798]
{rank 0/64} MD step = 420100 step time: 00:00:00.367341 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:31:03,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420100 84020 120.27 952.14 13182 -12230 -12230 17.497 17.504 8.2331 2.4547e+05 2024-05-10 01:31:41,668 INFO [main.py:798]
{rank 0/64} MD step = 420200 step time: 00:00:00.373256 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:31:49,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420200 84040 120.67 877.71 13226 -12348 -12348 17.499 17.508 8.2344 2.4551e+05 2024-05-10 01:32:26,681 INFO [main.py:798]
{rank 0/64} MD step = 420300 step time: 00:00:00.374248 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:32:37,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420300 84060 120.91 1076.2 13252 -12176 -12176 17.503 17.511 8.2365 2.4561e+05 2024-05-10 01:33:13,769 INFO [main.py:798]
{rank 0/64} MD step = 420400 step time: 00:00:00.365389 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:33:23,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420400 84080 119.21 676.38 13065 -12389 -12389 17.506 17.513 8.2395 2.4564e+05 2024-05-10 01:34:00,785 INFO [main.py:798]
{rank 0/64} MD step = 420500 step time: 00:00:00.346142 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:34:10,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420500 84100 120.29 886.43 13184 -12298 -12298 17.509 17.518 8.2405 2.4568e+05 2024-05-10 01:34:47,229 INFO [main.py:798]
{rank 0/64} MD step = 420600 step time: 00:00:00.341531 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:34:54,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420600 84120 121.99 1156.3 13370 -12214 -12214 17.512 17.52 8.2419 2.4576e+05 2024-05-10 01:35:31,263 INFO [main.py:798]
{rank 0/64} MD step = 420700 step time: 00:00:00.336499 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:35:38,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420700 84140 118.45 731.69 12982 -12250 -12250 17.517 17.523 8.2444 2.4581e+05 2024-05-10 01:36:18,988 INFO [main.py:798]
{rank 0/64} MD step = 420800 step time: 00:00:00.358434 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:36:25,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420800 84160 118.94 808.06 13036 -12228 -12228 17.522 17.528 8.2438 2.4589e+05 2024-05-10 01:37:02,635 INFO [main.py:798]
{rank 0/64} MD step = 420900 step time: 00:00:00.358181 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:37:13,270 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420900 84180 120.5 827.12 13207 -12380 -12380 17.526 17.532 8.2453 2.4594e+05 2024-05-10 01:37:51,503 INFO [main.py:798]
{rank 0/64} MD step = 421000 step time: 00:00:00.372989 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:38:00,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421000 84200 120.21 891.9 13175 -12283 -12283 17.531 17.538 8.2478 2.4601e+05 2024-05-10 01:38:38,177 INFO [main.py:798]
{rank 0/64} MD step = 421100 step time: 00:00:00.357366 Performance: 36.498 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:38:51,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421100 84220 118.58 691.89 12996 -12304 -12304 17.535 17.542 8.2488 2.4605e+05 2024-05-10 01:39:31,502 INFO [main.py:798]
{rank 0/64} MD step = 421200 step time: 00:00:00.339164 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:39:42,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421200 84240 118.1 718.6 12944 -12225 -12225 17.539 17.548 8.2496 2.461e+05 2024-05-10 01:40:21,284 INFO [main.py:798]
{rank 0/64} MD step = 421300 step time: 00:00:00.357269 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:40:44,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421300 84260 121.06 1143 13269 -12126 -12126 17.544 17.552 8.2528 2.4615e+05 2024-05-10 01:41:22,303 INFO [main.py:798]
{rank 0/64} MD step = 421400 step time: 00:00:00.358312 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:41:32,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421400 84280 117.93 588.75 12925 -12336 -12336 17.547 17.559 8.2531 2.4621e+05 2024-05-10 01:42:09,492 INFO [main.py:798]
{rank 0/64} MD step = 421500 step time: 00:00:00.343474 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:42:19,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421500 84300 118.87 673.22 13028 -12355 -12355 17.551 17.561 8.2542 2.4625e+05 2024-05-10 01:42:56,245 INFO [main.py:798]
{rank 0/64} MD step = 421600 step time: 00:00:00.356196 Performance: 36.494 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:43:03,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421600 84320 120.25 955.22 13180 -12225 -12225 17.554 17.561 8.2534 2.4629e+05 2024-05-10 01:43:40,331 INFO [main.py:798]
{rank 0/64} MD step = 421700 step time: 00:00:00.381210 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:43:48,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421700 84340 120.19 974.83 13173 -12198 -12198 17.558 17.563 8.2553 2.4637e+05 2024-05-10 01:44:25,424 INFO [main.py:798]
{rank 0/64} MD step = 421800 step time: 00:00:00.363741 Performance: 36.495 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:44:33,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421800 84360 121.57 958.29 13325 -12366 -12366 17.561 17.568 8.2571 2.4644e+05 2024-05-10 01:45:10,788 INFO [main.py:798]
{rank 0/64} MD step = 421900 step time: 00:00:00.384819 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:45:18,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421900 84380 119.24 587.08 13069 -12482 -12482 17.566 17.571 8.2593 2.4644e+05 2024-05-10 01:45:55,948 INFO [main.py:798]
{rank 0/64} MD step = 422000 step time: 00:00:00.384032 Performance: 36.496 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:46:03,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422000 84400 118.86 406.56 13027 -12620 -12620 17.569 17.574 8.2608 2.4651e+05 2024-05-10 01:46:41,295 INFO [main.py:798]
{rank 0/64} MD step = 422100 step time: 00:00:00.356723 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:46:50,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422100 84420 121.45 717.52 13312 -12594 -12594 17.572 17.579 8.2625 2.4656e+05 2024-05-10 01:47:27,847 INFO [main.py:798]
{rank 0/64} MD step = 422200 step time: 00:00:00.393550 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:47:38,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422200 84440 119.04 329.93 13047 -12717 -12717 17.578 17.583 8.2634 2.4661e+05 2024-05-10 01:48:15,117 INFO [main.py:798]
{rank 0/64} MD step = 422300 step time: 00:00:00.396841 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:48:23,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422300 84460 118.58 277.88 12996 -12719 -12719 17.581 17.585 8.2675 2.4666e+05 2024-05-10 01:49:00,450 INFO [main.py:798]
{rank 0/64} MD step = 422400 step time: 00:00:00.415595 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:49:13,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422400 84480 120.19 511.91 13173 -12661 -12661 17.584 17.589 8.2688 2.4671e+05 2024-05-10 01:49:49,461 INFO [main.py:798]
{rank 0/64} MD step = 422500 step time: 00:00:00.360131 Performance: 36.497 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:50:44,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422500 84500 119.16 391.89 13060 -12669 -12669 17.589 17.594 8.2711 2.4677e+05 2024-05-10 01:51:22,416 INFO [main.py:798]
{rank 0/64} MD step = 422600 step time: 00:00:00.347608 Performance: 36.488 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-10 01:52:27,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422600 84520 120.98 657.67 13259 -12602 -12602 17.59 17.6 8.2742 2.4686e+05 2024-05-10 01:53:34,344 INFO [main.py:798]
{rank 0/64} MD step = 422700 step time: 00:00:00.408407 Performance: 36.473 ns/day 0.658 hours/ns 2.111 steps/s 2024-05-10 01:54:22,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422700 84540 120.26 538.69 13180 -12642 -12642 17.592 17.604 8.2791 2.4694e+05 2024-05-10 01:54:57,237 INFO [main.py:798]
{rank 0/64} MD step = 422800 step time: 00:00:00.346370 Performance: 36.467 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-10 01:55:20,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422800 84560 119.67 571.59 13116 -12544 -12544 17.599 17.606 8.2803 2.4701e+05 2024-05-10 01:56:10,766 INFO [main.py:798]
{rank 0/64} MD step = 422900 step time: 00:00:00.345799 Performance: 36.462 ns/day 0.658 hours/ns 2.110 steps/s 2024-05-10 01:57:24,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422900 84580 120.05 543.99 13158 -12614 -12614 17.602 17.612 8.281 2.4708e+05 2024-05-10 01:57:59,748 INFO [main.py:798]
{rank 0/64} MD step = 423000 step time: 00:00:00.367493 Performance: 36.451 ns/day 0.658 hours/ns 2.109 steps/s 2024-05-10 01:58:30,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423000 84600 121.04 686.07 13266 -12580 -12580 17.606 17.616 8.2821 2.4711e+05 2024-05-10 01:59:25,927 INFO [main.py:798]
{rank 0/64} MD step = 423100 step time: 00:00:00.351987 Performance: 36.444 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-10 02:00:08,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423100 84620 120.08 569.85 13161 -12591 -12591 17.612 17.621 8.2847 2.4717e+05 2024-05-10 02:00:42,774 INFO [main.py:798]
{rank 0/64} MD step = 423200 step time: 00:00:00.362580 Performance: 36.438 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-10 02:01:02,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423200 84640 119.19 437.06 13064 -12627 -12627 17.617 17.624 8.2872 2.4724e+05 2024-05-10 02:01:48,106 INFO [main.py:798]
{rank 0/64} MD step = 423300 step time: 00:00:00.379663 Performance: 36.435 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-10 02:02:07,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423300 84660 120.77 591.37 13237 -12645 -12645 17.619 17.628 8.2884 2.4731e+05 2024-05-10 02:02:45,060 INFO [main.py:798]
{rank 0/64} MD step = 423400 step time: 00:00:00.373482 Performance: 36.433 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-10 02:03:07,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423400 84680 122.51 985.16 13427 -12442 -12442 17.625 17.631 8.2911 2.4736e+05 2024-05-10 02:03:50,547 INFO [main.py:798]
{rank 0/64} MD step = 423500 step time: 00:00:00.341972 Performance: 36.430 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-10 02:04:44,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423500 84700 119.86 613.42 13136 -12523 -12523 17.627 17.635 8.2921 2.4743e+05 2024-05-10 02:05:21,893 INFO [main.py:798]
{rank 0/64} MD step = 423600 step time: 00:00:00.327296 Performance: 36.422 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-10 02:05:45,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423600 84720 118.34 481.49 12970 -12488 -12488 17.63 17.639 8.2944 2.475e+05 2024-05-10 02:06:36,086 INFO [main.py:798]
{rank 0/64} MD step = 423700 step time: 00:00:00.343121 Performance: 36.417 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-10 02:07:19,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423700 84740 121.64 888.31 13331 -12443 -12443 17.633 17.645 8.2982 2.4754e+05 2024-05-10 02:07:57,533 INFO [main.py:798]
{rank 0/64} MD step = 423800 step time: 00:00:00.375409 Performance: 36.411 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-10 02:08:43,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423800 84760 119.68 812.79 13117 -12304 -12304 17.638 17.649 8.2994 2.4762e+05 2024-05-10 02:09:19,444 INFO [main.py:798]
{rank 0/64} MD step = 423900 step time: 00:00:00.335200 Performance: 36.405 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-10 02:10:09,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423900 84780 121.45 945.57 13311 -12365 -12365 17.639 17.653 8.3013 2.4768e+05 2024-05-10 02:10:48,641 INFO [main.py:798]
{rank 0/64} MD step = 424000 step time: 00:00:00.326188 Performance: 36.397 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-10 02:11:43,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424000 84800 120.87 658.74 13248 -12589 -12589 17.643 17.658 8.3045 2.4772e+05 2024-05-10 02:12:46,573 INFO [main.py:798]
{rank 0/64} MD step = 424100 step time: 00:00:00.372178 Performance: 36.385 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-10 02:13:59,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424100 84820 121.72 863.54 13341 -12477 -12477 17.648 17.662 8.3052 2.478e+05 2024-05-10 02:14:40,439 INFO [main.py:798]
{rank 0/64} MD step = 424200 step time: 00:00:00.386233 Performance: 36.373 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-10 02:15:32,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424200 84840 120.24 613.55 13179 -12565 -12565 17.651 17.667 8.3052 2.4785e+05 2024-05-10 02:16:07,970 INFO [main.py:798]
{rank 0/64} MD step = 424300 step time: 00:00:00.384332 Performance: 36.365 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-10 02:17:28,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424300 84860 118.57 449.34 12995 -12546 -12546 17.653 17.672 8.3064 2.4794e+05 2024-05-10 02:18:04,450 INFO [main.py:798]
{rank 0/64} MD step = 424400 step time: 00:00:00.384748 Performance: 36.353 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-10 02:19:35,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424400 84880 119.81 596 13131 -12535 -12535 17.657 17.675 8.3091 2.4798e+05 2024-05-10 02:20:11,987 INFO [main.py:798]
{rank 0/64} MD step = 424500 step time: 00:00:00.376999 Performance: 36.338 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-10 02:21:07,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424500 84900 120.33 824.22 13188 -12364 -12364 17.66 17.677 8.3111 2.4804e+05 2024-05-10 02:21:44,894 INFO [main.py:798]
{rank 0/64} MD step = 424600 step time: 00:00:00.355413 Performance: 36.330 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-10 02:23:42,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424600 84920 122.11 1016.2 13383 -12367 -12367 17.663 17.681 8.3159 2.4807e+05 2024-05-10 02:24:22,707 INFO [main.py:798]
{rank 0/64} MD step = 424700 step time: 00:00:00.347082 Performance: 36.310 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-10 02:26:38,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424700 84940 121.5 923.04 13317 -12394 -12394 17.669 17.688 8.3174 2.4813e+05 2024-05-10 02:27:13,293 INFO [main.py:798]
{rank 0/64} MD step = 424800 step time: 00:00:00.338590 Performance: 36.288 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-10 02:28:59,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424800 84960 121 791.31 13262 -12471 -12471 17.672 17.692 8.3192 2.4817e+05 2024-05-10 02:29:36,774 INFO [main.py:798]
{rank 0/64} MD step = 424900 step time: 00:00:00.366628 Performance: 36.271 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-10 02:30:25,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424900 84980 122.05 926.95 13377 -12450 -12450 17.677 17.695 8.3221 2.4823e+05 2024-05-10 02:31:05,260 INFO [main.py:798]
{rank 0/64} MD step = 425000 step time: 00:00:00.354005 Performance: 36.264 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-10 02:33:15,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425000 85000 120.93 913.16 13254 -12341 -12341 17.682 17.699 8.324 2.483e+05 2024-05-10 02:33:51,447 INFO [main.py:798]
{rank 0/64} MD step = 425100 step time: 00:00:00.343350 Performance: 36.243 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-10 02:35:03,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425100 85020 119.96 873.35 13148 -12275 -12275 17.688 17.702 8.3258 2.4834e+05 2024-05-10 02:35:50,890 INFO [main.py:798]
{rank 0/64} MD step = 425200 step time: 00:00:00.361347 Performance: 36.230 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-10 02:37:18,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425200 85040 121.77 1054.4 13347 -12292 -12292 17.692 17.706 8.3259 2.4842e+05 2024-05-10 02:37:53,326 INFO [main.py:798]
{rank 0/64} MD step = 425300 step time: 00:00:00.347027 Performance: 36.217 ns/day 0.663 hours/ns 2.096 steps/s 2024-05-10 02:39:23,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425300 85060 119.46 660.68 13093 -12432 -12432 17.697 17.711 8.3289 2.4846e+05 2024-05-10 02:40:00,619 INFO [main.py:798]
{rank 0/64} MD step = 425400 step time: 00:00:00.336812 Performance: 36.202 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-10 02:41:57,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425400 85080 118.36 489.14 12973 -12484 -12484 17.701 17.714 8.3301 2.4854e+05 2024-05-10 02:42:33,438 INFO [main.py:798]
{rank 0/64} MD step = 425500 step time: 00:00:00.342127 Performance: 36.184 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-10 02:44:00,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425500 85100 120.49 719.51 13206 -12486 -12486 17.706 17.718 8.3323 2.486e+05 2024-05-10 02:44:34,957 INFO [main.py:798]
{rank 0/64} MD step = 425600 step time: 00:00:00.363374 Performance: 36.170 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-10 02:45:23,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425600 85120 119.59 707.97 13108 -12400 -12400 17.708 17.722 8.3354 2.4866e+05 2024-05-10 02:45:59,811 INFO [main.py:798]
{rank 0/64} MD step = 425700 step time: 00:00:00.372219 Performance: 36.164 ns/day 0.664 hours/ns 2.093 steps/s 2024-05-10 02:46:45,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425700 85140 119.22 575.09 13067 -12492 -12492 17.713 17.725 8.3358 2.487e+05 2024-05-10 02:47:26,447 INFO [main.py:798]
{rank 0/64} MD step = 425800 step time: 00:00:00.407046 Performance: 36.157 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-10 02:48:49,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425800 85160 118.74 607.84 13014 -12406 -12406 17.718 17.728 8.3368 2.4875e+05 2024-05-10 02:49:34,629 INFO [main.py:798]
{rank 0/64} MD step = 425900 step time: 00:00:00.325529 Performance: 36.143 ns/day 0.664 hours/ns 2.092 steps/s 2024-05-10 02:51:14,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425900 85180 118.74 505.03 13014 -12509 -12509 17.722 17.734 8.3388 2.4883e+05 2024-05-10 02:51:50,294 INFO [main.py:798]
{rank 0/64} MD step = 426000 step time: 00:00:00.376832 Performance: 36.127 ns/day 0.664 hours/ns 2.091 steps/s 2024-05-10 02:53:04,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426000 85200 118.85 644.17 13026 -12382 -12382 17.727 17.737 8.34 2.4889e+05 2024-05-10 02:53:42,579 INFO [main.py:798]
{rank 0/64} MD step = 426100 step time: 00:00:00.358305 Performance: 36.116 ns/day 0.665 hours/ns 2.090 steps/s 2024-05-10 02:54:30,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426100 85220 120.48 582.16 13204 -12622 -12622 17.732 17.74 8.3413 2.4894e+05 2024-05-10 02:55:25,273 INFO [main.py:798]
{rank 0/64} MD step = 426200 step time: 00:00:00.345841 Performance: 36.106 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 02:56:01,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426200 85240 121.04 948.27 13266 -12317 -12317 17.737 17.746 8.3438 2.4903e+05 2024-05-10 02:56:41,529 INFO [main.py:798]
{rank 0/64} MD step = 426300 step time: 00:00:00.330198 Performance: 36.101 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 02:57:08,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426300 85260 120.01 849.09 13153 -12304 -12304 17.741 17.751 8.3468 2.491e+05 2024-05-10 02:57:44,864 INFO [main.py:798]
{rank 0/64} MD step = 426400 step time: 00:00:00.344877 Performance: 36.098 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 02:58:35,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426400 85280 119.21 712.36 13066 -12353 -12353 17.743 17.754 8.3501 2.4917e+05 2024-05-10 02:59:11,587 INFO [main.py:798]
{rank 0/64} MD step = 426500 step time: 00:00:00.354029 Performance: 36.091 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 02:59:31,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426500 85300 120.08 887.87 13161 -12273 -12273 17.747 17.759 8.3531 2.4922e+05 2024-05-10 03:00:11,693 INFO [main.py:798]
{rank 0/64} MD step = 426600 step time: 00:00:00.404584 Performance: 36.089 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:00:21,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426600 85320 119.71 665.52 13121 -12455 -12455 17.752 17.762 8.3562 2.4924e+05 2024-05-10 03:00:58,815 INFO [main.py:798]
{rank 0/64} MD step = 426700 step time: 00:00:00.386393 Performance: 36.089 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 03:01:14,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426700 85340 118.07 458.31 12941 -12482 -12482 17.757 17.767 8.3583 2.4932e+05 2024-05-10 03:01:51,435 INFO [main.py:798]
{rank 0/64} MD step = 426800 step time: 00:00:00.381479 Performance: 36.089 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:02:03,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426800 85360 122.08 866.79 13381 -12514 -12514 17.761 17.769 8.3618 2.4936e+05 2024-05-10 03:02:42,496 INFO [main.py:798]
{rank 0/64} MD step = 426900 step time: 00:00:00.381255 Performance: 36.088 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:03:01,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426900 85380 118.28 449.02 12964 -12515 -12515 17.763 17.772 8.3625 2.494e+05 2024-05-10 03:03:38,721 INFO [main.py:798]
{rank 0/64} MD step = 427000 step time: 00:00:00.378091 Performance: 36.086 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:03:59,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427000 85400 121.29 878.2 13293 -12415 -12415 17.767 17.777 8.3649 2.4947e+05 2024-05-10 03:04:34,631 INFO [main.py:798]
{rank 0/64} MD step = 427100 step time: 00:00:00.365031 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:05:13,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427100 85420 120.6 677.18 13218 -12541 -12541 17.771 17.782 8.3658 2.4953e+05 2024-05-10 03:05:51,716 INFO [main.py:798]
{rank 0/64} MD step = 427200 step time: 00:00:00.364613 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:05:56,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427200 85440 120.59 795.6 13217 -12421 -12421 17.775 17.786 8.3663 2.4958e+05 2024-05-10 03:06:36,814 INFO [main.py:798]
{rank 0/64} MD step = 427300 step time: 00:00:00.387729 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:06:44,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427300 85460 118.86 619.75 13027 -12407 -12407 17.778 17.79 8.368 2.4965e+05 2024-05-10 03:07:23,224 INFO [main.py:798]
{rank 0/64} MD step = 427400 step time: 00:00:00.406348 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:07:46,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427400 85480 122.33 928.77 13407 -12479 -12479 17.783 17.793 8.3707 2.4969e+05 2024-05-10 03:08:24,186 INFO [main.py:798]
{rank 0/64} MD step = 427500 step time: 00:00:00.382299 Performance: 36.078 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:08:33,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427500 85500 117.76 346.26 12907 -12560 -12560 17.789 17.797 8.3743 2.4975e+05 2024-05-10 03:09:10,706 INFO [main.py:798]
{rank 0/64} MD step = 427600 step time: 00:00:00.352020 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:09:16,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427600 85520 120.99 721.58 13260 -12539 -12539 17.793 17.801 8.377 2.498e+05 2024-05-10 03:09:56,010 INFO [main.py:798]
{rank 0/64} MD step = 427700 step time: 00:00:00.430937 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:10:15,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427700 85540 121.32 848.02 13297 -12449 -12449 17.795 17.805 8.3781 2.4988e+05 2024-05-10 03:10:54,381 INFO [main.py:798]
{rank 0/64} MD step = 427800 step time: 00:00:00.421066 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:11:16,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427800 85560 119.06 663.63 13049 -12385 -12385 17.799 17.807 8.3797 2.4995e+05 2024-05-10 03:11:55,024 INFO [main.py:798]
{rank 0/64} MD step = 427900 step time: 00:00:00.453300 Performance: 36.075 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:12:10,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427900 85580 121.83 1184.1 13353 -12169 -12169 17.802 17.811 8.3823 2.5e+05 2024-05-10 03:12:51,878 INFO [main.py:798]
{rank 0/64} MD step = 428000 step time: 00:00:00.387522 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:13:04,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428000 85600 120.34 1044.2 13190 -12145 -12145 17.806 17.812 8.3843 2.5007e+05 2024-05-10 03:13:43,694 INFO [main.py:798]
{rank 0/64} MD step = 428100 step time: 00:00:00.396261 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:13:50,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428100 85620 120.59 1041 13216 -12175 -12175 17.811 17.818 8.3877 2.501e+05 2024-05-10 03:14:28,664 INFO [main.py:798]
{rank 0/64} MD step = 428200 step time: 00:00:00.369641 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:14:40,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428200 85640 119.34 886.06 13080 -12194 -12194 17.813 17.823 8.3893 2.5016e+05 2024-05-10 03:15:16,983 INFO [main.py:798]
{rank 0/64} MD step = 428300 step time: 00:00:00.382371 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:15:26,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428300 85660 120.35 1085.5 13190 -12105 -12105 17.817 17.826 8.3898 2.5022e+05 2024-05-10 03:16:04,035 INFO [main.py:798]
{rank 0/64} MD step = 428400 step time: 00:00:00.409307 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:16:17,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428400 85680 121.14 966 13277 -12311 -12311 17.82 17.83 8.3916 2.5025e+05 2024-05-10 03:16:54,910 INFO [main.py:798]
{rank 0/64} MD step = 428500 step time: 00:00:00.385074 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:17:06,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428500 85700 119.64 894.05 13112 -12218 -12218 17.824 17.835 8.3955 2.5031e+05 2024-05-10 03:17:43,816 INFO [main.py:798]
{rank 0/64} MD step = 428600 step time: 00:00:00.378192 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:17:51,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428600 85720 119.84 975.78 13135 -12159 -12159 17.828 17.839 8.3974 2.5037e+05 2024-05-10 03:18:28,573 INFO [main.py:798]
{rank 0/64} MD step = 428700 step time: 00:00:00.404940 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:18:36,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428700 85740 117.66 760.38 12896 -12136 -12136 17.832 17.843 8.3982 2.5043e+05 2024-05-10 03:19:12,778 INFO [main.py:798]
{rank 0/64} MD step = 428800 step time: 00:00:00.389995 Performance: 36.074 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:19:31,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428800 85760 119.76 1016.7 13126 -12109 -12109 17.837 17.848 8.4005 2.5047e+05 2024-05-10 03:20:11,318 INFO [main.py:798]
{rank 0/64} MD step = 428900 step time: 00:00:00.385051 Performance: 36.072 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:20:18,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428900 85780 118.34 805.98 12970 -12164 -12164 17.843 17.852 8.4011 2.5053e+05 2024-05-10 03:20:57,805 INFO [main.py:798]
{rank 0/64} MD step = 429000 step time: 00:00:00.363775 Performance: 36.072 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:21:07,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429000 85800 120.72 1209.7 13231 -12021 -12021 17.849 17.855 8.4031 2.506e+05 2024-05-10 03:21:45,132 INFO [main.py:798]
{rank 0/64} MD step = 429100 step time: 00:00:00.342113 Performance: 36.072 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:21:55,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429100 85820 120.39 1154.4 13195 -12040 -12040 17.853 17.859 8.4063 2.5066e+05 2024-05-10 03:22:35,256 INFO [main.py:798]
{rank 0/64} MD step = 429200 step time: 00:00:00.376799 Performance: 36.072 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:22:42,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429200 85840 118.63 932.45 13002 -12069 -12069 17.856 17.865 8.4104 2.5069e+05 2024-05-10 03:23:22,223 INFO [main.py:798]
{rank 0/64} MD step = 429300 step time: 00:00:00.381096 Performance: 36.072 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:23:34,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429300 85860 119.38 852.35 13084 -12231 -12231 17.861 17.869 8.4117 2.5075e+05 2024-05-10 03:24:11,383 INFO [main.py:798]
{rank 0/64} MD step = 429400 step time: 00:00:00.380931 Performance: 36.072 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:24:21,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429400 85880 119.71 952.34 13121 -12168 -12168 17.867 17.875 8.4152 2.508e+05 2024-05-10 03:24:59,078 INFO [main.py:798]
{rank 0/64} MD step = 429500 step time: 00:00:00.380803 Performance: 36.072 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:25:08,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429500 85900 119.34 727.3 13080 -12352 -12352 17.873 17.879 8.4175 2.5087e+05 2024-05-10 03:25:45,286 INFO [main.py:798]
{rank 0/64} MD step = 429600 step time: 00:00:00.390975 Performance: 36.072 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:25:52,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429600 85920 119.64 958.95 13112 -12153 -12153 17.877 17.882 8.4199 2.5091e+05 2024-05-10 03:26:32,881 INFO [main.py:798]
{rank 0/64} MD step = 429700 step time: 00:00:00.369865 Performance: 36.072 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 03:26:45,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429700 85940 119.8 953.62 13131 -12177 -12177 17.882 17.885 8.4209 2.5096e+05 2024-05-10 03:27:22,821 INFO [main.py:798]
{rank 0/64} MD step = 429800 step time: 00:00:00.359378 Performance: 36.072 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:27:44,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429800 85960 119.03 776.34 13046 -12270 -12270 17.885 17.889 8.4242 2.5104e+05 2024-05-10 03:28:23,073 INFO [main.py:798]
{rank 0/64} MD step = 429900 step time: 00:00:00.390183 Performance: 36.070 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:28:37,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429900 85980 119.03 703.24 13045 -12342 -12342 17.889 17.895 8.4255 2.5104e+05 2024-05-10 03:29:15,978 INFO [main.py:798]
{rank 0/64} MD step = 430000 step time: 00:00:00.401763 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:29:21,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430000 86000 119.57 697.65 13105 -12407 -12407 17.892 17.9 8.4275 2.511e+05 2024-05-10 03:30:00,530 INFO [main.py:798]
{rank 0/64} MD step = 430100 step time: 00:00:00.362804 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:30:12,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430100 86020 120.1 711.85 13163 -12451 -12451 17.895 17.904 8.4282 2.5111e+05 2024-05-10 03:30:50,673 INFO [main.py:798]
{rank 0/64} MD step = 430200 step time: 00:00:00.370809 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:31:26,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430200 86040 120.33 810.99 13189 -12378 -12378 17.899 17.91 8.4307 2.5118e+05 2024-05-10 03:32:04,095 INFO [main.py:798]
{rank 0/64} MD step = 430300 step time: 00:00:00.389331 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:32:17,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430300 86060 119.72 882.77 13121 -12238 -12238 17.904 17.915 8.4352 2.5125e+05 2024-05-10 03:32:56,506 INFO [main.py:798]
{rank 0/64} MD step = 430400 step time: 00:00:00.382857 Performance: 36.064 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:33:04,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430400 86080 119.53 854.01 13101 -12247 -12247 17.909 17.921 8.4366 2.5133e+05 2024-05-10 03:33:43,089 INFO [main.py:798]
{rank 0/64} MD step = 430500 step time: 00:00:00.384470 Performance: 36.064 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:33:53,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430500 86100 121.65 983.62 13334 -12350 -12350 17.913 17.924 8.4385 2.514e+05 2024-05-10 03:34:29,659 INFO [main.py:798]
{rank 0/64} MD step = 430600 step time: 00:00:00.385143 Performance: 36.064 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:34:36,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430600 86120 120.04 781.18 13157 -12375 -12375 17.919 17.928 8.4421 2.5146e+05 2024-05-10 03:35:18,849 INFO [main.py:798]
{rank 0/64} MD step = 430700 step time: 00:00:00.376323 Performance: 36.064 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:35:27,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430700 86140 120.84 872.48 13244 -12372 -12372 17.923 17.931 8.4421 2.5149e+05 2024-05-10 03:36:06,342 INFO [main.py:798]
{rank 0/64} MD step = 430800 step time: 00:00:00.404435 Performance: 36.064 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:36:13,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430800 86160 120.13 906.07 13166 -12260 -12260 17.928 17.932 8.4463 2.5156e+05 2024-05-10 03:36:50,566 INFO [main.py:798]
{rank 0/64} MD step = 430900 step time: 00:00:00.384565 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:36:55,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430900 86180 121.15 1003.6 13279 -12275 -12275 17.932 17.937 8.448 2.5161e+05 2024-05-10 03:37:34,709 INFO [main.py:798]
{rank 0/64} MD step = 431000 step time: 00:00:00.393261 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:37:42,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431000 86200 121.36 917.98 13301 -12383 -12383 17.937 17.942 8.4507 2.5168e+05 2024-05-10 03:38:20,353 INFO [main.py:798]
{rank 0/64} MD step = 431100 step time: 00:00:00.417379 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:38:33,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431100 86220 119.83 556.28 13133 -12577 -12577 17.942 17.946 8.4529 2.5168e+05 2024-05-10 03:39:12,514 INFO [main.py:798]
{rank 0/64} MD step = 431200 step time: 00:00:00.384860 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:39:20,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431200 86240 117.96 587.09 12929 -12341 -12341 17.946 17.951 8.4574 2.5178e+05 2024-05-10 03:39:57,712 INFO [main.py:798]
{rank 0/64} MD step = 431300 step time: 00:00:00.352586 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:40:04,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431300 86260 118.47 525.4 12984 -12459 -12459 17.95 17.956 8.4587 2.5185e+05 2024-05-10 03:40:45,508 INFO [main.py:798]
{rank 0/64} MD step = 431400 step time: 00:00:00.381070 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:40:55,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431400 86280 119.43 831.89 13089 -12258 -12258 17.955 17.962 8.4608 2.5191e+05 2024-05-10 03:41:34,398 INFO [main.py:798]
{rank 0/64} MD step = 431500 step time: 00:00:00.346155 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:41:41,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431500 86300 121.18 919.67 13282 -12362 -12362 17.959 17.966 8.4635 2.5195e+05 2024-05-10 03:42:22,863 INFO [main.py:798]
{rank 0/64} MD step = 431600 step time: 00:00:00.405062 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:42:30,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431600 86320 120.99 961.8 13261 -12299 -12299 17.965 17.971 8.4641 2.5201e+05 2024-05-10 03:43:08,168 INFO [main.py:798]
{rank 0/64} MD step = 431700 step time: 00:00:00.422375 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:43:19,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431700 86340 120.14 780.39 13168 -12387 -12387 17.97 17.976 8.4659 2.5203e+05 2024-05-10 03:43:58,255 INFO [main.py:798]
{rank 0/64} MD step = 431800 step time: 00:00:00.386903 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:44:06,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431800 86360 119.6 779.64 13109 -12329 -12329 17.973 17.98 8.4654 2.5212e+05 2024-05-10 03:44:46,534 INFO [main.py:798]
{rank 0/64} MD step = 431900 step time: 00:00:00.381908 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:44:55,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431900 86380 121.8 1131.6 13350 -12218 -12218 17.976 17.987 8.4685 2.5221e+05 2024-05-10 03:45:32,665 INFO [main.py:798]
{rank 0/64} MD step = 432000 step time: 00:00:00.368235 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:45:38,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432000 86400 119.4 787.95 13086 -12298 -12298 17.979 17.991 8.4715 2.5224e+05 2024-05-10 03:46:17,541 INFO [main.py:798]
{rank 0/64} MD step = 432100 step time: 00:00:00.374045 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:46:25,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432100 86420 118.73 764.92 13013 -12248 -12248 17.985 17.994 8.4762 2.5232e+05 2024-05-10 03:47:02,489 INFO [main.py:798]
{rank 0/64} MD step = 432200 step time: 00:00:00.365756 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:47:09,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432200 86440 119.82 1045.4 13132 -12087 -12087 17.986 17.999 8.4777 2.524e+05 2024-05-10 03:47:46,388 INFO [main.py:798]
{rank 0/64} MD step = 432300 step time: 00:00:00.367351 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:48:06,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432300 86460 121.11 977.25 13274 -12297 -12297 17.989 18.001 8.4778 2.5247e+05 2024-05-10 03:48:44,908 INFO [main.py:798]
{rank 0/64} MD step = 432400 step time: 00:00:00.388959 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:48:53,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432400 86480 120 862.5 13152 -12290 -12290 17.994 18.005 8.4803 2.5252e+05 2024-05-10 03:49:31,493 INFO [main.py:798]
{rank 0/64} MD step = 432500 step time: 00:00:00.370610 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:49:38,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432500 86500 120.32 878.18 13187 -12309 -12309 17.997 18.007 8.481 2.5257e+05 2024-05-10 03:50:15,914 INFO [main.py:798]
{rank 0/64} MD step = 432600 step time: 00:00:00.341424 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:50:27,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432600 86520 119.99 829.34 13151 -12322 -12322 18.003 18.012 8.4848 2.5259e+05 2024-05-10 03:51:05,225 INFO [main.py:798]
{rank 0/64} MD step = 432700 step time: 00:00:00.342193 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:51:14,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432700 86540 119.59 688.14 13107 -12419 -12419 18.008 18.017 8.4867 2.5267e+05 2024-05-10 03:51:52,936 INFO [main.py:798]
{rank 0/64} MD step = 432800 step time: 00:00:00.342114 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:52:00,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432800 86560 120.28 734.12 13183 -12449 -12449 18.012 18.022 8.4869 2.5272e+05 2024-05-10 03:52:39,345 INFO [main.py:798]
{rank 0/64} MD step = 432900 step time: 00:00:00.422037 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:52:45,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432900 86580 119.28 852 13074 -12222 -12222 18.015 18.024 8.4888 2.5281e+05 2024-05-10 03:53:25,559 INFO [main.py:798]
{rank 0/64} MD step = 433000 step time: 00:00:00.389625 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:53:37,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433000 86600 122.48 1375.2 13424 -12048 -12048 18.019 18.028 8.4891 2.5287e+05 2024-05-10 03:54:15,070 INFO [main.py:798]
{rank 0/64} MD step = 433100 step time: 00:00:00.380546 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:54:22,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433100 86620 119.56 921.76 13104 -12182 -12182 18.023 18.034 8.4915 2.5292e+05 2024-05-10 03:54:59,673 INFO [main.py:798]
{rank 0/64} MD step = 433200 step time: 00:00:00.369985 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:55:07,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433200 86640 120.73 979.38 13232 -12252 -12252 18.028 18.037 8.4951 2.5292e+05 2024-05-10 03:55:45,393 INFO [main.py:798]
{rank 0/64} MD step = 433300 step time: 00:00:00.370386 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:55:54,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433300 86660 118.64 915.21 13004 -12088 -12088 18.031 18.04 8.4994 2.5302e+05 2024-05-10 03:56:34,206 INFO [main.py:798]
{rank 0/64} MD step = 433400 step time: 00:00:00.404752 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:56:41,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433400 86680 120.82 1061.5 13242 -12181 -12181 18.036 18.043 8.5021 2.5304e+05 2024-05-10 03:57:19,026 INFO [main.py:798]
{rank 0/64} MD step = 433500 step time: 00:00:00.382795 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:57:27,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433500 86700 120.11 1009.8 13164 -12154 -12154 18.04 18.047 8.5041 2.5309e+05 2024-05-10 03:58:04,571 INFO [main.py:798]
{rank 0/64} MD step = 433600 step time: 00:00:00.369052 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:58:15,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433600 86720 119.26 758.92 13071 -12312 -12312 18.046 18.051 8.5068 2.5314e+05 2024-05-10 03:58:53,665 INFO [main.py:798]
{rank 0/64} MD step = 433700 step time: 00:00:00.396360 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:59:01,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433700 86740 119.26 773.37 13071 -12298 -12298 18.051 18.056 8.5112 2.5322e+05 2024-05-10 03:59:41,070 INFO [main.py:798]
{rank 0/64} MD step = 433800 step time: 00:00:00.396944 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 03:59:55,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433800 86760 123.12 1112.8 13494 -12381 -12381 18.053 18.058 8.5135 2.5323e+05 2024-05-10 04:00:32,576 INFO [main.py:798]
{rank 0/64} MD step = 433900 step time: 00:00:00.390830 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:00:40,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433900 86780 120.53 920 13210 -12290 -12290 18.06 18.063 8.5173 2.5328e+05 2024-05-10 04:01:18,635 INFO [main.py:798]
{rank 0/64} MD step = 434000 step time: 00:00:00.402862 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:01:29,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434000 86800 119.86 826.33 13136 -12310 -12310 18.063 18.066 8.5206 2.5337e+05 2024-05-10 04:02:07,015 INFO [main.py:798]
{rank 0/64} MD step = 434100 step time: 00:00:00.379284 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:02:21,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434100 86820 121.3 1170 13294 -12124 -12124 18.065 18.071 8.5218 2.5344e+05 2024-05-10 04:03:01,994 INFO [main.py:798]
{rank 0/64} MD step = 434200 step time: 00:00:00.389337 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:03:11,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434200 86840 122.75 1359.4 13454 -12094 -12094 18.069 18.077 8.5237 2.5345e+05 2024-05-10 04:03:48,540 INFO [main.py:798]
{rank 0/64} MD step = 434300 step time: 00:00:00.393910 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:04:06,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434300 86860 120.17 1089.4 13171 -12081 -12081 18.073 18.081 8.526 2.5353e+05 2024-05-10 04:04:44,646 INFO [main.py:798]
{rank 0/64} MD step = 434400 step time: 00:00:00.362649 Performance: 36.065 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:04:52,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434400 86880 120.95 1035.6 13257 -12221 -12221 18.078 18.085 8.527 2.5358e+05 2024-05-10 04:05:29,620 INFO [main.py:798]
{rank 0/64} MD step = 434500 step time: 00:00:00.384345 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:05:36,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434500 86900 120.18 1079 13172 -12093 -12093 18.082 18.09 8.5291 2.5366e+05 2024-05-10 04:06:14,485 INFO [main.py:798]
{rank 0/64} MD step = 434600 step time: 00:00:00.385481 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:06:22,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434600 86920 121.45 1128.9 13311 -12182 -12182 18.086 18.093 8.5329 2.5372e+05 2024-05-10 04:07:00,180 INFO [main.py:798]
{rank 0/64} MD step = 434700 step time: 00:00:00.425218 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:07:07,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434700 86940 121.92 1038.4 13363 -12325 -12325 18.087 18.097 8.5356 2.5375e+05 2024-05-10 04:07:46,397 INFO [main.py:798]
{rank 0/64} MD step = 434800 step time: 00:00:00.397587 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:07:55,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434800 86960 120.11 931.83 13164 -12232 -12232 18.092 18.102 8.538 2.5381e+05 2024-05-10 04:08:33,193 INFO [main.py:798]
{rank 0/64} MD step = 434900 step time: 00:00:00.423555 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:08:40,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434900 86980 120.46 1048.6 13203 -12154 -12154 18.096 18.106 8.541 2.5388e+05 2024-05-10 04:09:20,661 INFO [main.py:798]
{rank 0/64} MD step = 435000 step time: 00:00:00.371754 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:09:27,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435000 87000 119.05 959.44 13048 -12089 -12089 18.098 18.111 8.542 2.5396e+05 2024-05-10 04:10:05,623 INFO [main.py:798]
{rank 0/64} MD step = 435100 step time: 00:00:00.384624 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:10:13,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435100 87020 120.7 1136.2 13229 -12093 -12093 18.103 18.114 8.5426 2.5402e+05 2024-05-10 04:10:51,596 INFO [main.py:798]
{rank 0/64} MD step = 435200 step time: 00:00:00.405964 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:10:58,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435200 87040 120.57 900.11 13214 -12314 -12314 18.106 18.118 8.5463 2.5409e+05 2024-05-10 04:11:38,028 INFO [main.py:798]
{rank 0/64} MD step = 435300 step time: 00:00:00.389821 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:11:46,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435300 87060 119.41 872.44 13087 -12215 -12215 18.109 18.124 8.5489 2.5416e+05 2024-05-10 04:12:25,515 INFO [main.py:798]
{rank 0/64} MD step = 435400 step time: 00:00:00.375483 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:12:31,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435400 87080 120.46 1015.6 13203 -12187 -12187 18.112 18.127 8.5522 2.5425e+05 2024-05-10 04:13:10,899 INFO [main.py:798]
{rank 0/64} MD step = 435500 step time: 00:00:00.378733 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:13:18,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435500 87100 119.76 932.97 13126 -12193 -12193 18.116 18.13 8.5528 2.543e+05 2024-05-10 04:13:57,044 INFO [main.py:798]
{rank 0/64} MD step = 435600 step time: 00:00:00.350651 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:14:03,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435600 87120 119.39 884.44 13085 -12201 -12201 18.121 18.135 8.5555 2.5438e+05 2024-05-10 04:14:42,890 INFO [main.py:798]
{rank 0/64} MD step = 435700 step time: 00:00:00.375554 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:14:53,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435700 87140 119.73 813.25 13123 -12310 -12310 18.126 18.139 8.5576 2.5445e+05 2024-05-10 04:15:33,393 INFO [main.py:798]
{rank 0/64} MD step = 435800 step time: 00:00:00.381656 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:15:40,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435800 87160 118.58 785.34 12996 -12211 -12211 18.129 18.145 8.5585 2.5453e+05 2024-05-10 04:16:18,691 INFO [main.py:798]
{rank 0/64} MD step = 435900 step time: 00:00:00.362243 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:16:26,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435900 87180 119.53 832.2 13101 -12269 -12269 18.134 18.149 8.5611 2.5455e+05 2024-05-10 04:17:02,102 INFO [main.py:798]
{rank 0/64} MD step = 436000 step time: 00:00:00.360714 Performance: 36.070 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:17:11,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436000 87200 118.89 798.75 13031 -12232 -12232 18.137 18.152 8.5615 2.546e+05 2024-05-10 04:17:48,418 INFO [main.py:798]
{rank 0/64} MD step = 436100 step time: 00:00:00.397802 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:17:56,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436100 87220 118.87 775.65 13028 -12253 -12253 18.141 18.155 8.5627 2.5464e+05 2024-05-10 04:18:41,710 INFO [main.py:798]
{rank 0/64} MD step = 436200 step time: 00:00:00.389658 Performance: 36.070 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:18:51,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436200 87240 120.79 886.59 13239 -12352 -12352 18.144 18.16 8.5654 2.5473e+05 2024-05-10 04:19:29,614 INFO [main.py:798]
{rank 0/64} MD step = 436300 step time: 00:00:00.350052 Performance: 36.070 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:19:40,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436300 87260 121.66 1071.7 13334 -12263 -12263 18.148 18.164 8.5664 2.5479e+05 2024-05-10 04:20:18,185 INFO [main.py:798]
{rank 0/64} MD step = 436400 step time: 00:00:00.357283 Performance: 36.070 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:20:24,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436400 87280 121.23 1127.3 13287 -12160 -12160 18.154 18.169 8.5685 2.5486e+05 2024-05-10 04:21:03,450 INFO [main.py:798]
{rank 0/64} MD step = 436500 step time: 00:00:00.392007 Performance: 36.070 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:21:12,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436500 87300 121.4 1168.5 13305 -12137 -12137 18.158 18.174 8.5693 2.549e+05 2024-05-10 04:21:51,766 INFO [main.py:798]
{rank 0/64} MD step = 436600 step time: 00:00:00.409048 Performance: 36.070 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:21:58,963 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436600 87320 117.87 510.28 12919 -12409 -12409 18.161 18.18 8.5721 2.5493e+05 2024-05-10 04:22:35,441 INFO [main.py:798]
{rank 0/64} MD step = 436700 step time: 00:00:00.370326 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:22:43,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436700 87340 120.63 857.8 13221 -12363 -12363 18.163 18.184 8.5734 2.5502e+05 2024-05-10 04:23:21,567 INFO [main.py:798]
{rank 0/64} MD step = 436800 step time: 00:00:00.417697 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:23:30,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436800 87360 121.58 962.79 13325 -12362 -12362 18.166 18.189 8.5736 2.5509e+05 2024-05-10 04:24:08,596 INFO [main.py:798]
{rank 0/64} MD step = 436900 step time: 00:00:00.397689 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:24:17,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436900 87380 119.98 954.53 13150 -12195 -12195 18.17 18.192 8.575 2.5512e+05 2024-05-10 04:24:59,010 INFO [main.py:798]
{rank 0/64} MD step = 437000 step time: 00:00:00.400828 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:25:07,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437000 87400 121.34 1023 13299 -12276 -12276 18.172 18.197 8.5775 2.5521e+05 2024-05-10 04:25:44,546 INFO [main.py:798]
{rank 0/64} MD step = 437100 step time: 00:00:00.398887 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:25:52,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437100 87420 121.32 908.1 13297 -12389 -12389 18.175 18.2 8.5801 2.5523e+05 2024-05-10 04:26:29,730 INFO [main.py:798]
{rank 0/64} MD step = 437200 step time: 00:00:00.383190 Performance: 36.072 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:26:37,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437200 87440 120.64 803.4 13222 -12419 -12419 18.179 18.203 8.5808 2.5525e+05 2024-05-10 04:27:14,886 INFO [main.py:798]
{rank 0/64} MD step = 437300 step time: 00:00:00.388746 Performance: 36.072 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 04:27:23,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437300 87460 118.73 527.64 13013 -12485 -12485 18.182 18.206 8.5833 2.5535e+05 2024-05-10 04:28:01,169 INFO [main.py:798]
{rank 0/64} MD step = 437400 step time: 00:00:00.400782 Performance: 36.072 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:28:08,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437400 87480 120.07 828.09 13159 -12331 -12331 18.185 18.211 8.5847 2.554e+05 2024-05-10 04:28:45,777 INFO [main.py:798]
{rank 0/64} MD step = 437500 step time: 00:00:00.392020 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:28:54,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437500 87500 120.72 775.9 13231 -12455 -12455 18.187 18.217 8.5856 2.5548e+05 2024-05-10 04:29:31,915 INFO [main.py:798]
{rank 0/64} MD step = 437600 step time: 00:00:00.408827 Performance: 36.073 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:29:37,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437600 87520 118.67 573.77 13006 -12432 -12432 18.193 18.221 8.5877 2.5553e+05 2024-05-10 04:30:17,304 INFO [main.py:798]
{rank 0/64} MD step = 437700 step time: 00:00:00.414294 Performance: 36.074 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:30:26,115 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437700 87540 118.63 512.33 13002 -12490 -12490 18.195 18.225 8.5884 2.556e+05 2024-05-10 04:31:04,274 INFO [main.py:798]
{rank 0/64} MD step = 437800 step time: 00:00:00.402183 Performance: 36.074 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:31:10,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437800 87560 121.19 877.54 13283 -12405 -12405 18.198 18.227 8.5896 2.5564e+05 2024-05-10 04:31:49,242 INFO [main.py:798]
{rank 0/64} MD step = 437900 step time: 00:00:00.338275 Performance: 36.074 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:31:57,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437900 87580 119.78 801.66 13128 -12326 -12326 18.202 18.231 8.5906 2.5574e+05 2024-05-10 04:32:35,238 INFO [main.py:798]
{rank 0/64} MD step = 438000 step time: 00:00:00.359079 Performance: 36.075 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:32:42,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438000 87600 121.9 1065.4 13361 -12295 -12295 18.205 18.235 8.5927 2.5583e+05 2024-05-10 04:33:20,371 INFO [main.py:798]
{rank 0/64} MD step = 438100 step time: 00:00:00.336456 Performance: 36.075 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:33:31,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438100 87620 118.78 817.64 13019 -12201 -12201 18.208 18.239 8.596 2.5589e+05 2024-05-10 04:34:10,556 INFO [main.py:798]
{rank 0/64} MD step = 438200 step time: 00:00:00.394023 Performance: 36.075 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:34:18,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438200 87640 120.84 1040.1 13244 -12204 -12204 18.211 18.241 8.5983 2.5592e+05 2024-05-10 04:34:56,576 INFO [main.py:798]
{rank 0/64} MD step = 438300 step time: 00:00:00.382191 Performance: 36.075 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:35:03,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438300 87660 120.03 1097.2 13155 -12058 -12058 18.214 18.246 8.5998 2.5599e+05 2024-05-10 04:35:40,844 INFO [main.py:798]
{rank 0/64} MD step = 438400 step time: 00:00:00.362481 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:35:50,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438400 87680 120.97 1104.3 13259 -12154 -12154 18.218 18.249 8.6011 2.5606e+05 2024-05-10 04:36:28,218 INFO [main.py:798]
{rank 0/64} MD step = 438500 step time: 00:00:00.345823 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:36:35,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438500 87700 120.38 1162.2 13194 -12032 -12032 18.222 18.254 8.6047 2.5611e+05 2024-05-10 04:37:14,702 INFO [main.py:798]
{rank 0/64} MD step = 438600 step time: 00:00:00.361337 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:37:21,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438600 87720 118.89 798.82 13030 -12232 -12232 18.225 18.26 8.6083 2.5617e+05 2024-05-10 04:38:01,463 INFO [main.py:798]
{rank 0/64} MD step = 438700 step time: 00:00:00.390158 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:38:11,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438700 87740 120.36 1021.2 13192 -12170 -12170 18.229 18.266 8.6107 2.5624e+05 2024-05-10 04:38:46,148 INFO [main.py:798]
{rank 0/64} MD step = 438800 step time: 00:00:00.368549 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:38:52,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438800 87760 120.13 965.33 13166 -12201 -12201 18.232 18.27 8.612 2.5631e+05 2024-05-10 04:39:32,297 INFO [main.py:798]
{rank 0/64} MD step = 438900 step time: 00:00:00.397645 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:39:40,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438900 87780 121.89 1095.2 13360 -12264 -12264 18.232 18.274 8.6127 2.5635e+05 2024-05-10 04:40:21,307 INFO [main.py:798]
{rank 0/64} MD step = 439000 step time: 00:00:00.395687 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:40:30,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439000 87800 122.75 1210.8 13453 -12242 -12242 18.234 18.276 8.615 2.5643e+05 2024-05-10 04:41:08,709 INFO [main.py:798]
{rank 0/64} MD step = 439100 step time: 00:00:00.389207 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:41:15,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439100 87820 119.29 934.75 13075 -12140 -12140 18.235 18.278 8.6178 2.5648e+05 2024-05-10 04:41:54,073 INFO [main.py:798]
{rank 0/64} MD step = 439200 step time: 00:00:00.364792 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:42:12,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439200 87840 118.27 767.84 12962 -12195 -12195 18.239 18.281 8.6208 2.5654e+05 2024-05-10 04:42:52,524 INFO [main.py:798]
{rank 0/64} MD step = 439300 step time: 00:00:00.441688 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:43:05,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439300 87860 119.99 1000.4 13151 -12151 -12151 18.245 18.286 8.6227 2.5657e+05 2024-05-10 04:43:41,714 INFO [main.py:798]
{rank 0/64} MD step = 439400 step time: 00:00:00.364221 Performance: 36.075 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:43:48,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439400 87880 119.8 918.62 13130 -12212 -12212 18.248 18.289 8.6244 2.5666e+05 2024-05-10 04:44:26,617 INFO [main.py:798]
{rank 0/64} MD step = 439500 step time: 00:00:00.424170 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:44:37,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439500 87900 120.63 985.97 13221 -12235 -12235 18.251 18.292 8.6286 2.5671e+05 2024-05-10 04:45:14,207 INFO [main.py:798]
{rank 0/64} MD step = 439600 step time: 00:00:00.416250 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:45:21,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439600 87920 120.25 921.55 13179 -12258 -12258 18.254 18.296 8.6291 2.5676e+05 2024-05-10 04:46:01,628 INFO [main.py:798]
{rank 0/64} MD step = 439700 step time: 00:00:00.431692 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:46:09,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439700 87940 121.48 875.73 13315 -12439 -12439 18.26 18.299 8.6322 2.5677e+05 2024-05-10 04:46:46,327 INFO [main.py:798]
{rank 0/64} MD step = 439800 step time: 00:00:00.393380 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:46:51,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439800 87960 120.35 1047.1 13191 -12144 -12144 18.265 18.302 8.6349 2.5685e+05 2024-05-10 04:47:31,246 INFO [main.py:798]
{rank 0/64} MD step = 439900 step time: 00:00:00.422818 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:47:39,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439900 87980 118.86 967.21 13027 -12060 -12060 18.27 18.305 8.6364 2.569e+05 2024-05-10 04:48:16,499 INFO [main.py:798]
{rank 0/64} MD step = 440000 step time: 00:00:00.383476 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:48:25,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440000 88000 120.09 700.87 13162 -12461 -12461 18.276 18.308 8.6377 2.5694e+05 2024-05-10 04:49:05,534 INFO [main.py:798]
{rank 0/64} MD step = 440100 step time: 00:00:00.350988 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:49:14,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440100 88020 119.54 838.66 13101 -12263 -12263 18.279 18.31 8.6412 2.5704e+05 2024-05-10 04:49:52,849 INFO [main.py:798]
{rank 0/64} MD step = 440200 step time: 00:00:00.400122 Performance: 36.077 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:50:02,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440200 88040 119.86 751.47 13136 -12385 -12385 18.281 18.315 8.6427 2.5712e+05 2024-05-10 04:50:39,602 INFO [main.py:798]
{rank 0/64} MD step = 440300 step time: 00:00:00.390206 Performance: 36.078 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:50:48,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440300 88060 119.39 826.47 13085 -12259 -12259 18.285 18.319 8.6453 2.5716e+05 2024-05-10 04:51:25,821 INFO [main.py:798]
{rank 0/64} MD step = 440400 step time: 00:00:00.422636 Performance: 36.078 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:51:31,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440400 88080 121.28 855.35 13293 -12438 -12438 18.289 18.323 8.6473 2.5722e+05 2024-05-10 04:52:11,513 INFO [main.py:798]
{rank 0/64} MD step = 440500 step time: 00:00:00.345719 Performance: 36.078 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:52:19,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440500 88100 119.38 769.52 13084 -12315 -12315 18.293 18.326 8.6472 2.573e+05 2024-05-10 04:52:57,053 INFO [main.py:798]
{rank 0/64} MD step = 440600 step time: 00:00:00.356891 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:53:05,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440600 88120 120.91 958.32 13252 -12294 -12294 18.296 18.331 8.6493 2.5733e+05 2024-05-10 04:53:43,043 INFO [main.py:798]
{rank 0/64} MD step = 440700 step time: 00:00:00.394434 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:53:53,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440700 88140 121.31 995.95 13295 -12299 -12299 18.3 18.334 8.6511 2.5736e+05 2024-05-10 04:54:31,128 INFO [main.py:798]
{rank 0/64} MD step = 440800 step time: 00:00:00.413567 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:54:38,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440800 88160 119.36 908.28 13082 -12174 -12174 18.306 18.339 8.6532 2.5744e+05 2024-05-10 04:55:15,459 INFO [main.py:798]
{rank 0/64} MD step = 440900 step time: 00:00:00.363203 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:55:24,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440900 88180 119.46 843.89 13092 -12249 -12249 18.309 18.346 8.6572 2.575e+05 2024-05-10 04:56:01,904 INFO [main.py:798]
{rank 0/64} MD step = 441000 step time: 00:00:00.344011 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:56:10,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441000 88200 120.28 899.65 13183 -12283 -12283 18.314 18.351 8.6586 2.5755e+05 2024-05-10 04:56:49,220 INFO [main.py:798]
{rank 0/64} MD step = 441100 step time: 00:00:00.406589 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:56:56,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441100 88220 118.95 842.6 13037 -12194 -12194 18.318 18.357 8.6612 2.5761e+05 2024-05-10 04:57:35,287 INFO [main.py:798]
{rank 0/64} MD step = 441200 step time: 00:00:00.357725 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:57:43,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441200 88240 120.82 966.28 13242 -12275 -12275 18.323 18.361 8.6629 2.5766e+05 2024-05-10 04:58:21,099 INFO [main.py:798]
{rank 0/64} MD step = 441300 step time: 00:00:00.369062 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:58:29,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441300 88260 117.97 596.5 12930 -12333 -12333 18.326 18.365 8.6666 2.5772e+05 2024-05-10 04:59:09,009 INFO [main.py:798]
{rank 0/64} MD step = 441400 step time: 00:00:00.403188 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 04:59:15,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441400 88280 120.34 970.54 13189 -12219 -12219 18.33 18.369 8.6686 2.5778e+05 2024-05-10 04:59:56,032 INFO [main.py:798]
{rank 0/64} MD step = 441500 step time: 00:00:00.429012 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:00:05,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441500 88300 118.85 645.74 13026 -12380 -12380 18.333 18.372 8.6704 2.5782e+05 2024-05-10 05:00:44,687 INFO [main.py:798]
{rank 0/64} MD step = 441600 step time: 00:00:00.383700 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:00:52,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441600 88320 120.25 656.61 13179 -12523 -12523 18.338 18.378 8.6717 2.5791e+05 2024-05-10 05:01:30,595 INFO [main.py:798]
{rank 0/64} MD step = 441700 step time: 00:00:00.381442 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:01:39,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441700 88340 120.97 701.28 13259 -12558 -12558 18.342 18.382 8.6727 2.5792e+05 2024-05-10 05:02:17,825 INFO [main.py:798]
{rank 0/64} MD step = 441800 step time: 00:00:00.377156 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:02:24,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441800 88360 121.04 874.1 13266 -12392 -12392 18.348 18.387 8.6741 2.5798e+05 2024-05-10 05:03:03,786 INFO [main.py:798]
{rank 0/64} MD step = 441900 step time: 00:00:00.381291 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:03:19,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441900 88380 119.52 786.2 13100 -12313 -12313 18.353 18.392 8.6772 2.5805e+05 2024-05-10 05:04:00,142 INFO [main.py:798]
{rank 0/64} MD step = 442000 step time: 00:00:00.397900 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:04:10,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442000 88400 120.1 876.71 13164 -12287 -12287 18.358 18.397 8.6792 2.581e+05 2024-05-10 05:04:49,272 INFO [main.py:798]
{rank 0/64} MD step = 442100 step time: 00:00:00.360710 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:04:59,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442100 88420 120.45 1106.8 13201 -12094 -12094 18.362 18.401 8.6816 2.5817e+05 2024-05-10 05:05:36,925 INFO [main.py:798]
{rank 0/64} MD step = 442200 step time: 00:00:00.412068 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:05:43,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442200 88440 120.85 950.21 13245 -12295 -12295 18.367 18.405 8.6847 2.5821e+05 2024-05-10 05:06:21,016 INFO [main.py:798]
{rank 0/64} MD step = 442300 step time: 00:00:00.364588 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:06:26,472 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442300 88460 119.67 815.47 13116 -12301 -12301 18.371 18.41 8.6858 2.5827e+05 2024-05-10 05:07:05,199 INFO [main.py:798]
{rank 0/64} MD step = 442400 step time: 00:00:00.356985 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:07:12,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442400 88480 118.91 722.08 13033 -12311 -12311 18.374 18.415 8.6885 2.5834e+05 2024-05-10 05:07:52,667 INFO [main.py:798]
{rank 0/64} MD step = 442500 step time: 00:00:00.389459 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:07:59,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442500 88500 121.4 909.84 13306 -12396 -12396 18.38 18.417 8.6889 2.5842e+05 2024-05-10 05:08:38,772 INFO [main.py:798]
{rank 0/64} MD step = 442600 step time: 00:00:00.403985 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:08:44,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442600 88520 118.85 629.03 13026 -12397 -12397 18.387 18.42 8.6923 2.5846e+05 2024-05-10 05:09:22,189 INFO [main.py:798]
{rank 0/64} MD step = 442700 step time: 00:00:00.332262 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:09:33,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442700 88540 121.36 1048.5 13302 -12253 -12253 18.392 18.424 8.6961 2.5851e+05 2024-05-10 05:10:10,490 INFO [main.py:798]
{rank 0/64} MD step = 442800 step time: 00:00:00.336516 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:10:23,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442800 88560 119.66 932.2 13115 -12183 -12183 18.397 18.428 8.6965 2.586e+05 2024-05-10 05:11:01,803 INFO [main.py:798]
{rank 0/64} MD step = 442900 step time: 00:00:00.403272 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:11:11,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442900 88580 120.23 757.03 13178 -12421 -12421 18.403 18.433 8.6998 2.5862e+05 2024-05-10 05:11:48,002 INFO [main.py:798]
{rank 0/64} MD step = 443000 step time: 00:00:00.377746 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:11:55,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443000 88600 121.4 1162.6 13305 -12143 -12143 18.407 18.437 8.7014 2.5866e+05 2024-05-10 05:12:35,540 INFO [main.py:798]
{rank 0/64} MD step = 443100 step time: 00:00:00.421840 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:12:46,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443100 88620 118.83 713.54 13024 -12310 -12310 18.413 18.44 8.7049 2.5871e+05 2024-05-10 05:13:23,874 INFO [main.py:798]
{rank 0/64} MD step = 443200 step time: 00:00:00.391313 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:13:31,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443200 88640 119.15 837.77 13059 -12221 -12221 18.419 18.442 8.7073 2.5873e+05 2024-05-10 05:14:09,154 INFO [main.py:798]
{rank 0/64} MD step = 443300 step time: 00:00:00.362985 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:14:16,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443300 88660 119.35 857.4 13081 -12223 -12223 18.424 18.447 8.7093 2.588e+05 2024-05-10 05:14:54,264 INFO [main.py:798]
{rank 0/64} MD step = 443400 step time: 00:00:00.327187 Performance: 36.083 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:15:02,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443400 88680 121.11 964.45 13274 -12310 -12310 18.427 18.45 8.7109 2.5885e+05 2024-05-10 05:15:37,714 INFO [main.py:798]
{rank 0/64} MD step = 443500 step time: 00:00:00.339768 Performance: 36.083 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:15:44,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443500 88700 120.58 736.1 13216 -12480 -12480 18.433 18.456 8.7131 2.589e+05 2024-05-10 05:16:22,543 INFO [main.py:798]
{rank 0/64} MD step = 443600 step time: 00:00:00.356500 Performance: 36.084 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:16:32,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443600 88720 121.02 1029.3 13264 -12234 -12234 18.437 18.46 8.7153 2.5899e+05 2024-05-10 05:17:09,964 INFO [main.py:798]
{rank 0/64} MD step = 443700 step time: 00:00:00.384968 Performance: 36.084 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:17:17,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443700 88740 121.3 1091.6 13295 -12203 -12203 18.444 18.464 8.7165 2.5902e+05 2024-05-10 05:17:56,806 INFO [main.py:798]
{rank 0/64} MD step = 443800 step time: 00:00:00.364449 Performance: 36.084 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:18:04,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443800 88760 120.03 833.95 13155 -12321 -12321 18.45 18.468 8.72 2.5905e+05 2024-05-10 05:18:43,198 INFO [main.py:798]
{rank 0/64} MD step = 443900 step time: 00:00:00.372009 Performance: 36.084 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:18:51,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443900 88780 122.14 1065.2 13387 -12322 -12322 18.457 18.472 8.7208 2.5914e+05 2024-05-10 05:19:28,637 INFO [main.py:798]
{rank 0/64} MD step = 444000 step time: 00:00:00.387225 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:19:34,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444000 88800 120.2 770.96 13175 -12404 -12404 18.46 18.473 8.7232 2.592e+05 2024-05-10 05:20:14,524 INFO [main.py:798]
{rank 0/64} MD step = 444100 step time: 00:00:00.415600 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:20:22,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444100 88820 119.73 662.22 13123 -12461 -12461 18.463 18.478 8.7255 2.5923e+05 2024-05-10 05:21:01,272 INFO [main.py:798]
{rank 0/64} MD step = 444200 step time: 00:00:00.378404 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:21:13,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444200 88840 118.68 559.57 13007 -12448 -12448 18.468 18.483 8.7271 2.593e+05 2024-05-10 05:21:51,393 INFO [main.py:798]
{rank 0/64} MD step = 444300 step time: 00:00:00.398059 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:21:58,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444300 88860 118.85 396.3 13026 -12630 -12630 18.473 18.486 8.7293 2.5935e+05 2024-05-10 05:22:36,516 INFO [main.py:798]
{rank 0/64} MD step = 444400 step time: 00:00:00.415473 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:22:45,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444400 88880 122.11 988.05 13384 -12396 -12396 18.476 18.488 8.7315 2.594e+05 2024-05-10 05:23:26,542 INFO [main.py:798]
{rank 0/64} MD step = 444500 step time: 00:00:00.391893 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:23:36,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444500 88900 119.98 592.68 13150 -12558 -12558 18.48 18.491 8.7321 2.5946e+05 2024-05-10 05:24:13,537 INFO [main.py:798]
{rank 0/64} MD step = 444600 step time: 00:00:00.392041 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:24:23,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444600 88920 120.84 918.7 13245 -12326 -12326 18.485 18.494 8.7356 2.5952e+05 2024-05-10 05:25:00,531 INFO [main.py:798]
{rank 0/64} MD step = 444700 step time: 00:00:00.387449 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:25:09,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444700 88940 121.76 918.85 13346 -12427 -12427 18.49 18.498 8.7377 2.5959e+05 2024-05-10 05:25:48,777 INFO [main.py:798]
{rank 0/64} MD step = 444800 step time: 00:00:00.428841 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:25:56,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444800 88960 120.23 734.14 13177 -12443 -12443 18.497 18.504 8.7401 2.5963e+05 2024-05-10 05:26:34,948 INFO [main.py:798]
{rank 0/64} MD step = 444900 step time: 00:00:00.388615 Performance: 36.086 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:26:52,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444900 88980 120.53 819.05 13210 -12391 -12391 18.503 18.508 8.7406 2.5969e+05 2024-05-10 05:27:29,358 INFO [main.py:798]
{rank 0/64} MD step = 445000 step time: 00:00:00.390918 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:27:37,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445000 89000 118.88 662.78 13030 -12367 -12367 18.508 18.512 8.7429 2.5975e+05 2024-05-10 05:28:13,083 INFO [main.py:798]
{rank 0/64} MD step = 445100 step time: 00:00:00.367092 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:28:21,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445100 89020 120.97 885.67 13259 -12373 -12373 18.511 18.517 8.7447 2.5982e+05 2024-05-10 05:28:59,013 INFO [main.py:798]
{rank 0/64} MD step = 445200 step time: 00:00:00.377595 Performance: 36.086 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:29:07,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445200 89040 118.96 775.28 13038 -12263 -12263 18.517 18.521 8.747 2.5989e+05 2024-05-10 05:29:46,524 INFO [main.py:798]
{rank 0/64} MD step = 445300 step time: 00:00:00.423336 Performance: 36.086 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:29:53,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445300 89060 120.35 1084.7 13191 -12106 -12106 18.521 18.527 8.7487 2.5998e+05 2024-05-10 05:30:30,516 INFO [main.py:798]
{rank 0/64} MD step = 445400 step time: 00:00:00.397011 Performance: 36.086 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:30:35,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445400 89080 119.19 738.43 13063 -12325 -12325 18.526 18.531 8.7516 2.6e+05 2024-05-10 05:31:14,068 INFO [main.py:798]
{rank 0/64} MD step = 445500 step time: 00:00:00.393606 Performance: 36.087 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:31:23,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445500 89100 119.96 1194.9 13147 -11953 -11953 18.532 18.535 8.7524 2.6005e+05 2024-05-10 05:31:59,758 INFO [main.py:798]
{rank 0/64} MD step = 445600 step time: 00:00:00.381381 Performance: 36.087 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:32:09,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445600 89120 119.95 1197.2 13146 -11949 -11949 18.533 18.539 8.7565 2.6009e+05 2024-05-10 05:32:47,642 INFO [main.py:798]
{rank 0/64} MD step = 445700 step time: 00:00:00.395152 Performance: 36.087 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:32:54,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445700 89140 120.18 1151.5 13172 -12020 -12020 18.537 18.544 8.7571 2.6016e+05 2024-05-10 05:33:32,469 INFO [main.py:798]
{rank 0/64} MD step = 445800 step time: 00:00:00.367370 Performance: 36.088 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:33:38,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445800 89160 119.92 849.05 13143 -12294 -12294 18.541 18.547 8.7583 2.602e+05 2024-05-10 05:34:18,385 INFO [main.py:798]
{rank 0/64} MD step = 445900 step time: 00:00:00.393228 Performance: 36.088 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:34:27,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445900 89180 121.72 1151.9 13341 -12189 -12189 18.543 18.553 8.7611 2.6024e+05 2024-05-10 05:35:04,529 INFO [main.py:798]
{rank 0/64} MD step = 446000 step time: 00:00:00.384130 Performance: 36.089 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:35:11,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446000 89200 119.52 970.4 13099 -12129 -12129 18.547 18.558 8.7644 2.6031e+05 2024-05-10 05:35:50,307 INFO [main.py:798]
{rank 0/64} MD step = 446100 step time: 00:00:00.366169 Performance: 36.089 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:36:00,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446100 89220 118.8 863.34 13021 -12157 -12157 18.55 18.563 8.767 2.6037e+05 2024-05-10 05:36:37,661 INFO [main.py:798]
{rank 0/64} MD step = 446200 step time: 00:00:00.388407 Performance: 36.089 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 05:36:44,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446200 89240 119.29 760.23 13074 -12314 -12314 18.554 18.568 8.7691 2.6041e+05 2024-05-10 05:37:22,473 INFO [main.py:798]
{rank 0/64} MD step = 446300 step time: 00:00:00.353981 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:37:30,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446300 89260 119.86 1029.5 13137 -12108 -12108 18.558 18.571 8.7683 2.6047e+05 2024-05-10 05:38:08,614 INFO [main.py:798]
{rank 0/64} MD step = 446400 step time: 00:00:00.336064 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:38:18,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446400 89280 119.22 875.06 13067 -12192 -12192 18.564 18.576 8.7679 2.6051e+05 2024-05-10 05:38:54,901 INFO [main.py:798]
{rank 0/64} MD step = 446500 step time: 00:00:00.358792 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:39:03,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446500 89300 119.83 1229.1 13134 -11905 -11905 18.569 18.581 8.7682 2.6058e+05 2024-05-10 05:39:41,922 INFO [main.py:798]
{rank 0/64} MD step = 446600 step time: 00:00:00.332959 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:39:53,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446600 89320 119.84 1160.4 13134 -11974 -11974 18.572 18.585 8.7692 2.6064e+05 2024-05-10 05:40:29,720 INFO [main.py:798]
{rank 0/64} MD step = 446700 step time: 00:00:00.364392 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:40:39,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446700 89340 119.75 1043.3 13124 -12081 -12081 18.578 18.591 8.7734 2.6068e+05 2024-05-10 05:41:17,070 INFO [main.py:798]
{rank 0/64} MD step = 446800 step time: 00:00:00.372919 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:41:26,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446800 89360 118.86 903.76 13027 -12123 -12123 18.582 18.594 8.7756 2.6079e+05 2024-05-10 05:42:04,848 INFO [main.py:798]
{rank 0/64} MD step = 446900 step time: 00:00:00.401897 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:42:12,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446900 89380 119.69 966.42 13118 -12152 -12152 18.586 18.599 8.7774 2.6078e+05 2024-05-10 05:42:52,476 INFO [main.py:798]
{rank 0/64} MD step = 447000 step time: 00:00:00.382526 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:43:01,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447000 89400 119.58 954.67 13106 -12151 -12151 18.591 18.603 8.7798 2.6083e+05 2024-05-10 05:43:38,396 INFO [main.py:798]
{rank 0/64} MD step = 447100 step time: 00:00:00.362675 Performance: 36.091 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:43:46,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447100 89420 120.49 1102.6 13205 -12103 -12103 18.594 18.608 8.7816 2.6089e+05 2024-05-10 05:44:23,309 INFO [main.py:798]
{rank 0/64} MD step = 447200 step time: 00:00:00.377889 Performance: 36.091 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:44:31,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447200 89440 120.37 878.29 13193 -12314 -12314 18.599 18.611 8.7849 2.6095e+05 2024-05-10 05:45:08,576 INFO [main.py:798]
{rank 0/64} MD step = 447300 step time: 00:00:00.402636 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:45:17,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447300 89460 118.34 852.62 12970 -12117 -12117 18.604 18.615 8.7859 2.6102e+05 2024-05-10 05:45:56,250 INFO [main.py:798]
{rank 0/64} MD step = 447400 step time: 00:00:00.417824 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:46:03,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447400 89480 119.82 827.42 13132 -12305 -12305 18.609 18.62 8.7875 2.6106e+05 2024-05-10 05:46:41,347 INFO [main.py:798]
{rank 0/64} MD step = 447500 step time: 00:00:00.362201 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:46:53,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447500 89500 119.45 1143.8 13092 -11949 -11949 18.612 18.623 8.7878 2.6117e+05 2024-05-10 05:47:30,566 INFO [main.py:798]
{rank 0/64} MD step = 447600 step time: 00:00:00.368498 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:47:51,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447600 89520 118.92 1062.8 13034 -11971 -11971 18.616 18.627 8.7922 2.6118e+05 2024-05-10 05:48:33,481 INFO [main.py:798]
{rank 0/64} MD step = 447700 step time: 00:00:00.418222 Performance: 36.089 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:48:41,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447700 89540 119.58 1092 13106 -12014 -12014 18.62 18.631 8.7946 2.6126e+05 2024-05-10 05:49:19,026 INFO [main.py:798]
{rank 0/64} MD step = 447800 step time: 00:00:00.398158 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:49:27,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447800 89560 118.93 971.2 13035 -12064 -12064 18.624 18.635 8.7963 2.6131e+05 2024-05-10 05:50:04,735 INFO [main.py:798]
{rank 0/64} MD step = 447900 step time: 00:00:00.376640 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:50:11,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447900 89580 117.73 806.02 12903 -12097 -12097 18.628 18.641 8.7992 2.6134e+05 2024-05-10 05:50:48,773 INFO [main.py:798]
{rank 0/64} MD step = 448000 step time: 00:00:00.366116 Performance: 36.091 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:50:55,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448000 89600 119.9 1286.1 13141 -11855 -11855 18.63 18.644 8.7989 2.6143e+05 2024-05-10 05:51:36,914 INFO [main.py:798]
{rank 0/64} MD step = 448100 step time: 00:00:00.403608 Performance: 36.091 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:51:46,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448100 89620 118.93 915.81 13035 -12119 -12119 18.633 18.649 8.8009 2.615e+05 2024-05-10 05:52:23,106 INFO [main.py:798]
{rank 0/64} MD step = 448200 step time: 00:00:00.391473 Performance: 36.091 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:52:30,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448200 89640 121.08 1229.6 13271 -12041 -12041 18.638 18.654 8.8024 2.6154e+05 2024-05-10 05:53:08,007 INFO [main.py:798]
{rank 0/64} MD step = 448300 step time: 00:00:00.374449 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:53:16,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448300 89660 119.31 1000.3 13076 -12076 -12076 18.643 18.657 8.8038 2.6157e+05 2024-05-10 05:53:53,481 INFO [main.py:798]
{rank 0/64} MD step = 448400 step time: 00:00:00.367271 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:54:01,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448400 89680 118.76 945.38 13016 -12070 -12070 18.646 18.662 8.8059 2.6164e+05 2024-05-10 05:54:40,517 INFO [main.py:798]
{rank 0/64} MD step = 448500 step time: 00:00:00.364092 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:54:47,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448500 89700 119.77 1006.5 13127 -12121 -12121 18.649 18.666 8.8074 2.6167e+05 2024-05-10 05:55:25,643 INFO [main.py:798]
{rank 0/64} MD step = 448600 step time: 00:00:00.398308 Performance: 36.093 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:55:31,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448600 89720 119.94 1059.1 13145 -12086 -12086 18.653 18.668 8.8083 2.6176e+05 2024-05-10 05:56:10,157 INFO [main.py:798]
{rank 0/64} MD step = 448700 step time: 00:00:00.395841 Performance: 36.093 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:56:20,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448700 89740 120.06 863.33 13159 -12295 -12295 18.657 18.673 8.8118 2.6181e+05 2024-05-10 05:57:00,005 INFO [main.py:798]
{rank 0/64} MD step = 448800 step time: 00:00:00.400886 Performance: 36.093 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:57:06,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448800 89760 120.63 1201.4 13221 -12020 -12020 18.662 18.677 8.8141 2.6186e+05 2024-05-10 05:57:44,386 INFO [main.py:798]
{rank 0/64} MD step = 448900 step time: 00:00:00.402813 Performance: 36.093 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:57:52,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448900 89780 119.92 976.16 13143 -12167 -12167 18.666 18.682 8.8144 2.6191e+05 2024-05-10 05:58:30,649 INFO [main.py:798]
{rank 0/64} MD step = 449000 step time: 00:00:00.397833 Performance: 36.094 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:58:38,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449000 89800 118.81 842.42 13022 -12180 -12180 18.67 18.685 8.8164 2.6196e+05 2024-05-10 05:59:15,740 INFO [main.py:798]
{rank 0/64} MD step = 449100 step time: 00:00:00.401899 Performance: 36.094 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 05:59:22,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449100 89820 120.68 1102 13226 -12125 -12125 18.673 18.689 8.8172 2.62e+05 2024-05-10 06:00:01,323 INFO [main.py:798]
{rank 0/64} MD step = 449200 step time: 00:00:00.372815 Performance: 36.095 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:00:08,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449200 89840 119.56 925.96 13104 -12178 -12178 18.678 18.694 8.8188 2.6205e+05 2024-05-10 06:00:46,478 INFO [main.py:798]
{rank 0/64} MD step = 449300 step time: 00:00:00.384825 Performance: 36.095 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:00:54,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449300 89860 120.11 925.55 13164 -12239 -12239 18.681 18.696 8.8205 2.6212e+05 2024-05-10 06:01:32,483 INFO [main.py:798]
{rank 0/64} MD step = 449400 step time: 00:00:00.381878 Performance: 36.095 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:01:42,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449400 89880 120.19 1034.3 13173 -12139 -12139 18.684 18.703 8.8231 2.6222e+05 2024-05-10 06:02:21,506 INFO [main.py:798]
{rank 0/64} MD step = 449500 step time: 00:00:00.422601 Performance: 36.095 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:02:28,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449500 89900 118.77 855.49 13017 -12161 -12161 18.687 18.708 8.8252 2.6224e+05 2024-05-10 06:03:07,338 INFO [main.py:798]
{rank 0/64} MD step = 449600 step time: 00:00:00.430408 Performance: 36.095 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:03:14,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449600 89920 118.31 662.99 12967 -12304 -12304 18.69 18.711 8.8263 2.6227e+05 2024-05-10 06:03:51,478 INFO [main.py:798]
{rank 0/64} MD step = 449700 step time: 00:00:00.427221 Performance: 36.096 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:04:02,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449700 89940 117.8 697.58 12911 -12213 -12213 18.693 18.714 8.8282 2.6233e+05 2024-05-10 06:04:40,222 INFO [main.py:798]
{rank 0/64} MD step = 449800 step time: 00:00:00.378733 Performance: 36.096 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:04:48,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449800 89960 119.55 797.54 13103 -12305 -12305 18.698 18.718 8.8308 2.6237e+05 2024-05-10 06:05:25,800 INFO [main.py:798]
{rank 0/64} MD step = 449900 step time: 00:00:00.391977 Performance: 36.096 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:05:33,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449900 89980 120.04 887.26 13157 -12269 -12269 18.703 18.723 8.8319 2.6242e+05 2024-05-10 06:06:10,464 INFO [main.py:798]
{rank 0/64} MD step = 450000 step time: 00:00:00.406272 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:06:18,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450000 90000 121.1 1097.5 13272 -12175 -12175 18.707 18.728 8.8337 2.6246e+05 2024-05-10 06:06:56,186 INFO [main.py:798]
{rank 0/64} MD step = 450100 step time: 00:00:00.368542 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:07:05,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450100 90020 119.53 675.57 13100 -12425 -12425 18.711 18.733 8.8347 2.6249e+05 2024-05-10 06:07:44,606 INFO [main.py:798]
{rank 0/64} MD step = 450200 step time: 00:00:00.388388 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:07:54,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450200 90040 121.25 1125.4 13289 -12164 -12164 18.716 18.739 8.8368 2.626e+05 2024-05-10 06:08:32,356 INFO [main.py:798]
{rank 0/64} MD step = 450300 step time: 00:00:00.373293 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:08:40,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450300 90060 117.94 899.23 12926 -12027 -12027 18.72 18.745 8.8375 2.6267e+05 2024-05-10 06:09:19,160 INFO [main.py:798]
{rank 0/64} MD step = 450400 step time: 00:00:00.374615 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:09:38,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450400 90080 119.19 884.74 13063 -12178 -12178 18.724 18.751 8.8411 2.6271e+05 2024-05-10 06:10:15,995 INFO [main.py:798]
{rank 0/64} MD step = 450500 step time: 00:00:00.373323 Performance: 36.096 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:10:26,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450500 90100 121.53 1145.8 13320 -12174 -12174 18.727 18.758 8.8412 2.6277e+05 2024-05-10 06:11:04,469 INFO [main.py:798]
{rank 0/64} MD step = 450600 step time: 00:00:00.357651 Performance: 36.096 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:11:12,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450600 90120 120.68 1045.2 13227 -12182 -12182 18.73 18.762 8.8428 2.6281e+05 2024-05-10 06:11:49,419 INFO [main.py:798]
{rank 0/64} MD step = 450700 step time: 00:00:00.369015 Performance: 36.096 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:11:55,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450700 90140 118.34 693.26 12971 -12277 -12277 18.735 18.767 8.8436 2.6288e+05 2024-05-10 06:12:34,541 INFO [main.py:798]
{rank 0/64} MD step = 450800 step time: 00:00:00.364904 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:12:45,270 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450800 90160 119.68 789.53 13117 -12327 -12327 18.74 18.772 8.8434 2.6289e+05 2024-05-10 06:13:23,802 INFO [main.py:798]
{rank 0/64} MD step = 450900 step time: 00:00:00.376225 Performance: 36.096 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:13:31,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450900 90180 119.94 986.43 13146 -12159 -12159 18.742 18.775 8.8444 2.6296e+05 2024-05-10 06:14:09,571 INFO [main.py:798]
{rank 0/64} MD step = 451000 step time: 00:00:00.388031 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:14:14,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451000 90200 118.52 912.64 12990 -12077 -12077 18.748 18.779 8.8468 2.6301e+05 2024-05-10 06:14:55,869 INFO [main.py:798]
{rank 0/64} MD step = 451100 step time: 00:00:00.415162 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:15:03,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451100 90220 120.55 928.61 13212 -12284 -12284 18.751 18.783 8.8484 2.6309e+05 2024-05-10 06:15:38,964 INFO [main.py:798]
{rank 0/64} MD step = 451200 step time: 00:00:00.372564 Performance: 36.098 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:15:48,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451200 90240 120.31 872.54 13187 -12314 -12314 18.756 18.786 8.8502 2.6311e+05 2024-05-10 06:16:26,119 INFO [main.py:798]
{rank 0/64} MD step = 451300 step time: 00:00:00.379981 Performance: 36.098 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:16:37,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451300 90260 118.51 776.35 12989 -12212 -12212 18.758 18.79 8.8505 2.632e+05 2024-05-10 06:17:16,457 INFO [main.py:798]
{rank 0/64} MD step = 451400 step time: 00:00:00.393022 Performance: 36.098 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:17:25,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451400 90280 119.18 900.59 13063 -12162 -12162 18.761 18.795 8.8497 2.6323e+05 2024-05-10 06:18:01,590 INFO [main.py:798]
{rank 0/64} MD step = 451500 step time: 00:00:00.363838 Performance: 36.098 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:18:14,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451500 90300 120.73 1051.9 13232 -12180 -12180 18.766 18.8 8.8518 2.6326e+05 2024-05-10 06:18:52,784 INFO [main.py:798]
{rank 0/64} MD step = 451600 step time: 00:00:00.363815 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:19:03,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451600 90320 119.06 981.65 13049 -12067 -12067 18.769 18.804 8.8528 2.6334e+05 2024-05-10 06:19:41,124 INFO [main.py:798]
{rank 0/64} MD step = 451700 step time: 00:00:00.375173 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:19:53,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451700 90340 120.16 987.16 13170 -12183 -12183 18.774 18.808 8.8541 2.6338e+05 2024-05-10 06:20:31,078 INFO [main.py:798]
{rank 0/64} MD step = 451800 step time: 00:00:00.389621 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:20:40,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451800 90360 119.45 1108.3 13092 -11983 -11983 18.779 18.811 8.8557 2.6344e+05 2024-05-10 06:21:18,373 INFO [main.py:798]
{rank 0/64} MD step = 451900 step time: 00:00:00.380723 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:21:27,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451900 90380 118.67 804.67 13006 -12202 -12202 18.782 18.815 8.8577 2.6347e+05 2024-05-10 06:22:05,816 INFO [main.py:798]
{rank 0/64} MD step = 452000 step time: 00:00:00.427395 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:22:14,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452000 90400 119.86 952.9 13137 -12184 -12184 18.785 18.819 8.8605 2.6351e+05 2024-05-10 06:22:54,728 INFO [main.py:798]
{rank 0/64} MD step = 452100 step time: 00:00:00.379452 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:23:03,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452100 90420 121.55 1225.5 13322 -12096 -12096 18.788 18.823 8.8635 2.6362e+05 2024-05-10 06:23:40,081 INFO [main.py:798]
{rank 0/64} MD step = 452200 step time: 00:00:00.378720 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:23:47,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452200 90440 118.63 917.12 13002 -12085 -12085 18.79 18.827 8.8651 2.6366e+05 2024-05-10 06:24:26,812 INFO [main.py:798]
{rank 0/64} MD step = 452300 step time: 00:00:00.434246 Performance: 36.098 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:24:42,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452300 90460 118.71 867.53 13011 -12143 -12143 18.794 18.832 8.867 2.6375e+05 2024-05-10 06:25:19,558 INFO [main.py:798]
{rank 0/64} MD step = 452400 step time: 00:00:00.388580 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:25:30,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452400 90480 122.29 1387.5 13404 -12016 -12016 18.798 18.836 8.868 2.638e+05 2024-05-10 06:26:08,253 INFO [main.py:798]
{rank 0/64} MD step = 452500 step time: 00:00:00.386513 Performance: 36.097 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:26:17,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452500 90500 119.27 1062.9 13072 -12009 -12009 18.801 18.839 8.8689 2.6382e+05 2024-05-10 06:26:59,090 INFO [main.py:798]
{rank 0/64} MD step = 452600 step time: 00:00:00.369604 Performance: 36.096 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:27:12,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452600 90520 120.42 1049.7 13198 -12149 -12149 18.806 18.843 8.8707 2.6386e+05 2024-05-10 06:27:50,605 INFO [main.py:798]
{rank 0/64} MD step = 452700 step time: 00:00:00.328295 Performance: 36.096 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:28:02,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452700 90540 123.07 1243.6 13488 -12244 -12244 18.812 18.849 8.8728 2.6389e+05 2024-05-10 06:28:41,535 INFO [main.py:798]
{rank 0/64} MD step = 452800 step time: 00:00:00.385980 Performance: 36.095 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:28:48,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452800 90560 120.94 1086.4 13255 -12168 -12168 18.815 18.853 8.8757 2.6393e+05 2024-05-10 06:29:30,466 INFO [main.py:798]
{rank 0/64} MD step = 452900 step time: 00:00:00.372919 Performance: 36.095 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:29:40,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452900 90580 121.46 1127.8 13312 -12184 -12184 18.819 18.855 8.8769 2.6405e+05 2024-05-10 06:30:17,863 INFO [main.py:798]
{rank 0/64} MD step = 453000 step time: 00:00:00.358684 Performance: 36.095 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:30:40,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453000 90600 120.77 1041.4 13237 -12196 -12196 18.824 18.86 8.8791 2.6405e+05 2024-05-10 06:31:16,593 INFO [main.py:798]
{rank 0/64} MD step = 453100 step time: 00:00:00.381977 Performance: 36.093 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:31:30,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453100 90620 119.52 886.5 13099 -12213 -12213 18.829 18.864 8.881 2.6412e+05 2024-05-10 06:32:10,207 INFO [main.py:798]
{rank 0/64} MD step = 453200 step time: 00:00:00.355458 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:32:18,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453200 90640 121.37 1036.3 13302 -12266 -12266 18.831 18.868 8.8835 2.6416e+05 2024-05-10 06:32:55,483 INFO [main.py:798]
{rank 0/64} MD step = 453300 step time: 00:00:00.346276 Performance: 36.093 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:33:11,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453300 90660 118.47 780.7 12984 -12203 -12203 18.836 18.87 8.8863 2.642e+05 2024-05-10 06:33:52,076 INFO [main.py:798]
{rank 0/64} MD step = 453400 step time: 00:00:00.403510 Performance: 36.091 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:34:00,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453400 90680 120.66 1143.3 13224 -12081 -12081 18.838 18.875 8.8886 2.6429e+05 2024-05-10 06:34:39,252 INFO [main.py:798]
{rank 0/64} MD step = 453500 step time: 00:00:00.392811 Performance: 36.091 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:34:46,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453500 90700 119.03 778.5 13046 -12268 -12268 18.842 18.88 8.8911 2.6437e+05 2024-05-10 06:35:24,180 INFO [main.py:798]
{rank 0/64} MD step = 453600 step time: 00:00:00.399022 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:35:31,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453600 90720 120.67 1152.4 13225 -12073 -12073 18.847 18.883 8.8931 2.644e+05 2024-05-10 06:36:08,812 INFO [main.py:798]
{rank 0/64} MD step = 453700 step time: 00:00:00.318498 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:36:19,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453700 90740 122.26 1231.9 13399 -12168 -12168 18.851 18.887 8.8942 2.6442e+05 2024-05-10 06:36:59,441 INFO [main.py:798]
{rank 0/64} MD step = 453800 step time: 00:00:00.352777 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:37:10,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453800 90760 120.52 1044.9 13209 -12164 -12164 18.855 18.892 8.8969 2.6446e+05 2024-05-10 06:37:48,607 INFO [main.py:798]
{rank 0/64} MD step = 453900 step time: 00:00:00.348827 Performance: 36.092 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:37:59,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453900 90780 119.24 1067.4 13069 -12002 -12002 18.86 18.898 8.8989 2.6452e+05 2024-05-10 06:38:38,018 INFO [main.py:798]
{rank 0/64} MD step = 454000 step time: 00:00:00.353868 Performance: 36.091 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:38:48,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454000 90800 120.88 1121.7 13248 -12127 -12127 18.865 18.904 8.9003 2.6459e+05 2024-05-10 06:39:28,392 INFO [main.py:798]
{rank 0/64} MD step = 454100 step time: 00:00:00.393000 Performance: 36.091 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:39:50,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454100 90820 119.05 1028.7 13047 -12019 -12019 18.87 18.907 8.9026 2.6463e+05 2024-05-10 06:40:28,539 INFO [main.py:798]
{rank 0/64} MD step = 454200 step time: 00:00:00.385281 Performance: 36.089 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:40:33,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454200 90840 119.97 995.18 13148 -12153 -12153 18.876 18.91 8.9059 2.6473e+05 2024-05-10 06:41:14,162 INFO [main.py:798]
{rank 0/64} MD step = 454300 step time: 00:00:00.384600 Performance: 36.089 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:41:23,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454300 90860 121.15 1196.8 13278 -12082 -12082 18.881 18.913 8.9072 2.6478e+05 2024-05-10 06:42:01,722 INFO [main.py:798]
{rank 0/64} MD step = 454400 step time: 00:00:00.404174 Performance: 36.089 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:42:08,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454400 90880 118.91 836.16 13033 -12197 -12197 18.887 18.916 8.9073 2.6483e+05 2024-05-10 06:42:46,910 INFO [main.py:798]
{rank 0/64} MD step = 454500 step time: 00:00:00.370199 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:42:56,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454500 90900 120.47 991.9 13204 -12212 -12212 18.891 18.92 8.9099 2.6489e+05 2024-05-10 06:43:34,855 INFO [main.py:798]
{rank 0/64} MD step = 454600 step time: 00:00:00.376998 Performance: 36.090 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:43:46,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454600 90920 120.88 1045.7 13248 -12202 -12202 18.892 18.925 8.9101 2.6495e+05 2024-05-10 06:44:24,811 INFO [main.py:798]
{rank 0/64} MD step = 454700 step time: 00:00:00.406244 Performance: 36.089 ns/day 0.665 hours/ns 2.089 steps/s 2024-05-10 06:44:46,476 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454700 90940 118.11 790.35 12945 -12155 -12155 18.896 18.928 8.9132 2.6499e+05 2024-05-10 06:45:23,767 INFO [main.py:798]
{rank 0/64} MD step = 454800 step time: 00:00:00.369800 Performance: 36.088 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:45:53,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454800 90960 119.3 844.04 13075 -12231 -12231 18.903 18.933 8.9176 2.6502e+05 2024-05-10 06:46:31,205 INFO [main.py:798]
{rank 0/64} MD step = 454900 step time: 00:00:00.346384 Performance: 36.084 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:46:43,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454900 90980 122.97 1338 13478 -12140 -12140 18.908 18.938 8.9202 2.6506e+05 2024-05-10 06:47:23,072 INFO [main.py:798]
{rank 0/64} MD step = 455000 step time: 00:00:00.360952 Performance: 36.084 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:47:34,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455000 91000 121.3 1087 13294 -12208 -12208 18.911 18.941 8.9235 2.6512e+05 2024-05-10 06:48:14,398 INFO [main.py:798]
{rank 0/64} MD step = 455100 step time: 00:00:00.368404 Performance: 36.083 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:48:23,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455100 91020 118.73 949.18 13013 -12063 -12063 18.913 18.945 8.9263 2.6522e+05 2024-05-10 06:49:02,074 INFO [main.py:798]
{rank 0/64} MD step = 455200 step time: 00:00:00.381758 Performance: 36.083 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:49:16,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455200 91040 120.09 1314.4 13162 -11848 -11848 18.918 18.951 8.9283 2.6531e+05 2024-05-10 06:50:04,509 INFO [main.py:798]
{rank 0/64} MD step = 455300 step time: 00:00:00.362929 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:50:12,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455300 91060 119.44 1130.9 13091 -11960 -11960 18.922 18.956 8.9283 2.6535e+05 2024-05-10 06:50:50,788 INFO [main.py:798]
{rank 0/64} MD step = 455400 step time: 00:00:00.370107 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:50:58,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455400 91080 119.44 1170.3 13091 -11921 -11921 18.926 18.961 8.9289 2.6539e+05 2024-05-10 06:51:35,443 INFO [main.py:798]
{rank 0/64} MD step = 455500 step time: 00:00:00.356678 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:51:45,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455500 91100 119.39 1156.6 13085 -11928 -11928 18.931 18.964 8.9306 2.6543e+05 2024-05-10 06:52:24,002 INFO [main.py:798]
{rank 0/64} MD step = 455600 step time: 00:00:00.378563 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:52:31,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455600 91120 120.75 1296.5 13234 -11938 -11938 18.935 18.968 8.9302 2.6551e+05 2024-05-10 06:53:07,997 INFO [main.py:798]
{rank 0/64} MD step = 455700 step time: 00:00:00.374270 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:53:20,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455700 91140 120.16 1142.5 13170 -12028 -12028 18.938 18.972 8.933 2.6552e+05 2024-05-10 06:53:59,034 INFO [main.py:798]
{rank 0/64} MD step = 455800 step time: 00:00:00.377141 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:54:10,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455800 91160 121.41 1260.2 13306 -12046 -12046 18.941 18.979 8.9341 2.656e+05 2024-05-10 06:54:46,542 INFO [main.py:798]
{rank 0/64} MD step = 455900 step time: 00:00:00.354994 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:54:56,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455900 91180 120.2 1039.8 13174 -12134 -12134 18.945 18.983 8.9362 2.6564e+05 2024-05-10 06:55:37,937 INFO [main.py:798]
{rank 0/64} MD step = 456000 step time: 00:00:00.336618 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:55:50,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456000 91200 118.42 686.71 12979 -12292 -12292 18.949 18.988 8.9379 2.6567e+05 2024-05-10 06:56:29,910 INFO [main.py:798]
{rank 0/64} MD step = 456100 step time: 00:00:00.364523 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:56:38,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456100 91220 120.58 969.32 13216 -12246 -12246 18.953 18.993 8.9394 2.6575e+05 2024-05-10 06:57:12,935 INFO [main.py:798]
{rank 0/64} MD step = 456200 step time: 00:00:00.367423 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:57:20,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456200 91240 119.92 1084.3 13144 -12059 -12059 18.956 18.999 8.9414 2.6583e+05 2024-05-10 06:57:59,760 INFO [main.py:798]
{rank 0/64} MD step = 456300 step time: 00:00:00.379708 Performance: 36.081 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:58:07,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456300 91260 119.79 1017.2 13129 -12112 -12112 18.958 19.004 8.943 2.6587e+05 2024-05-10 06:58:46,976 INFO [main.py:798]
{rank 0/64} MD step = 456400 step time: 00:00:00.418621 Performance: 36.082 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 06:59:14,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456400 91280 121.97 1238.6 13368 -12129 -12129 18.961 19.007 8.945 2.6591e+05 2024-05-10 06:59:51,176 INFO [main.py:798]
{rank 0/64} MD step = 456500 step time: 00:00:00.351035 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:00:00,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456500 91300 120.04 989.45 13156 -12167 -12167 18.967 19.013 8.9477 2.6598e+05 2024-05-10 07:00:39,042 INFO [main.py:798]
{rank 0/64} MD step = 456600 step time: 00:00:00.365878 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:00:45,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456600 91320 119.52 1027.6 13100 -12072 -12072 18.97 19.017 8.9475 2.6604e+05 2024-05-10 07:01:25,214 INFO [main.py:798]
{rank 0/64} MD step = 456700 step time: 00:00:00.350789 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:01:33,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456700 91340 121.12 1166.5 13275 -12109 -12109 18.973 19.022 8.9501 2.661e+05 2024-05-10 07:02:11,569 INFO [main.py:798]
{rank 0/64} MD step = 456800 step time: 00:00:00.323724 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:02:20,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456800 91360 121.29 1150.2 13294 -12144 -12144 18.978 19.027 8.9515 2.6614e+05 2024-05-10 07:02:57,203 INFO [main.py:798]
{rank 0/64} MD step = 456900 step time: 00:00:00.393589 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:03:15,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456900 91380 120.08 1055.8 13161 -12105 -12105 18.983 19.032 8.9546 2.6618e+05 2024-05-10 07:03:54,077 INFO [main.py:798]
{rank 0/64} MD step = 457000 step time: 00:00:00.381863 Performance: 36.078 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:04:00,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457000 91400 120.72 1096.1 13231 -12135 -12135 18.989 19.037 8.9556 2.6624e+05 2024-05-10 07:04:38,129 INFO [main.py:798]
{rank 0/64} MD step = 457100 step time: 00:00:00.364983 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:04:44,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457100 91420 117.01 519.85 12824 -12304 -12304 18.993 19.04 8.9569 2.6627e+05 2024-05-10 07:05:24,022 INFO [main.py:798]
{rank 0/64} MD step = 457200 step time: 00:00:00.361051 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:05:32,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457200 91440 119.88 912.46 13139 -12227 -12227 18.996 19.046 8.9608 2.6635e+05 2024-05-10 07:06:11,753 INFO [main.py:798]
{rank 0/64} MD step = 457300 step time: 00:00:00.395914 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:06:20,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457300 91460 119.79 877.56 13130 -12252 -12252 19 19.051 8.9616 2.6641e+05 2024-05-10 07:06:58,918 INFO [main.py:798]
{rank 0/64} MD step = 457400 step time: 00:00:00.372445 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:07:06,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457400 91480 120.94 973.16 13255 -12282 -12282 19.003 19.054 8.9631 2.665e+05 2024-05-10 07:07:44,010 INFO [main.py:798]
{rank 0/64} MD step = 457500 step time: 00:00:00.358879 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:07:51,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457500 91500 119.64 642.65 13112 -12470 -12470 19.004 19.057 8.9649 2.6651e+05 2024-05-10 07:08:28,211 INFO [main.py:798]
{rank 0/64} MD step = 457600 step time: 00:00:00.329415 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:08:43,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457600 91520 118.42 551.01 12979 -12428 -12428 19.009 19.058 8.9679 2.6657e+05 2024-05-10 07:09:22,956 INFO [main.py:798]
{rank 0/64} MD step = 457700 step time: 00:00:00.355836 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:09:33,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457700 91540 119.84 841.52 13134 -12293 -12293 19.014 19.06 8.9703 2.6665e+05 2024-05-10 07:10:11,690 INFO [main.py:798]
{rank 0/64} MD step = 457800 step time: 00:00:00.340391 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:10:24,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457800 91560 120.29 783.67 13184 -12400 -12400 19.02 19.065 8.9723 2.667e+05 2024-05-10 07:11:01,109 INFO [main.py:798]
{rank 0/64} MD step = 457900 step time: 00:00:00.385506 Performance: 36.079 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:11:13,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457900 91580 118.8 761.4 13021 -12260 -12260 19.024 19.069 8.9744 2.6676e+05 2024-05-10 07:11:54,404 INFO [main.py:798]
{rank 0/64} MD step = 458000 step time: 00:00:00.388112 Performance: 36.078 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:12:06,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458000 91600 118.28 590.58 12963 -12373 -12373 19.028 19.072 8.9774 2.6679e+05 2024-05-10 07:12:44,475 INFO [main.py:798]
{rank 0/64} MD step = 458100 step time: 00:00:00.389712 Performance: 36.078 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-10 07:13:34,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458100 91620 120.93 1049.5 13254 -12204 -12204 19.031 19.074 8.9782 2.669e+05 2024-05-10 07:14:12,957 INFO [main.py:798]
{rank 0/64} MD step = 458200 step time: 00:00:00.399779 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:14:22,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458200 91640 122.01 1257.5 13373 -12115 -12115 19.035 19.078 8.979 2.6694e+05 2024-05-10 07:15:04,339 INFO [main.py:798]
{rank 0/64} MD step = 458300 step time: 00:00:00.378768 Performance: 36.070 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:15:12,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458300 91660 119.58 822.13 13106 -12284 -12284 19.038 19.083 8.9832 2.67e+05 2024-05-10 07:15:49,084 INFO [main.py:798]
{rank 0/64} MD step = 458400 step time: 00:00:00.417976 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:15:57,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458400 91680 119.3 1028.7 13075 -12046 -12046 19.041 19.086 8.9843 2.6707e+05 2024-05-10 07:16:35,135 INFO [main.py:798]
{rank 0/64} MD step = 458500 step time: 00:00:00.394489 Performance: 36.071 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:16:56,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458500 91700 119.92 913.53 13144 -12230 -12230 19.043 19.088 8.9858 2.6711e+05 2024-05-10 07:17:33,961 INFO [main.py:798]
{rank 0/64} MD step = 458600 step time: 00:00:00.370642 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:17:53,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458600 91720 120.73 843.03 13232 -12389 -12389 19.046 19.091 8.9875 2.6718e+05 2024-05-10 07:18:31,718 INFO [main.py:798]
{rank 0/64} MD step = 458700 step time: 00:00:00.332441 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:18:43,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458700 91740 121.44 1141.8 13310 -12169 -12169 19.051 19.094 8.9913 2.6724e+05 2024-05-10 07:19:22,736 INFO [main.py:798]
{rank 0/64} MD step = 458800 step time: 00:00:00.338859 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:19:36,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458800 91760 120.73 948.32 13233 -12284 -12284 19.056 19.097 8.9926 2.6726e+05 2024-05-10 07:20:14,756 INFO [main.py:798]
{rank 0/64} MD step = 458900 step time: 00:00:00.391890 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:20:21,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458900 91780 119.68 718.66 13117 -12398 -12398 19.057 19.099 8.9944 2.6734e+05 2024-05-10 07:21:00,334 INFO [main.py:798]
{rank 0/64} MD step = 459000 step time: 00:00:00.393656 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:21:12,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459000 91800 119.07 658.83 13051 -12392 -12392 19.062 19.103 8.998 2.6739e+05 2024-05-10 07:21:52,170 INFO [main.py:798]
{rank 0/64} MD step = 459100 step time: 00:00:00.350313 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:22:02,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459100 91820 118.16 460.44 12950 -12490 -12490 19.065 19.108 8.9995 2.6743e+05 2024-05-10 07:22:39,976 INFO [main.py:798]
{rank 0/64} MD step = 459200 step time: 00:00:00.381361 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:22:53,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459200 91840 119.78 567.91 13128 -12561 -12561 19.07 19.112 9.0015 2.6746e+05 2024-05-10 07:23:31,340 INFO [main.py:798]
{rank 0/64} MD step = 459300 step time: 00:00:00.416724 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:23:40,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459300 91860 120.38 853.77 13194 -12340 -12340 19.072 19.116 9.0047 2.6753e+05 2024-05-10 07:24:19,739 INFO [main.py:798]
{rank 0/64} MD step = 459400 step time: 00:00:00.379751 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:24:38,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459400 91880 120.52 855.42 13209 -12354 -12354 19.077 19.119 9.0052 2.6758e+05 2024-05-10 07:25:15,827 INFO [main.py:798]
{rank 0/64} MD step = 459500 step time: 00:00:00.368257 Performance: 36.064 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:25:29,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459500 91900 119.71 892.99 13121 -12228 -12228 19.079 19.122 9.0076 2.6767e+05 2024-05-10 07:26:09,285 INFO [main.py:798]
{rank 0/64} MD step = 459600 step time: 00:00:00.369398 Performance: 36.064 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-10 07:27:00,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459600 91920 120.38 901.6 13194 -12293 -12293 19.085 19.126 9.0087 2.6772e+05 2024-05-10 07:27:40,891 INFO [main.py:798]
{rank 0/64} MD step = 459700 step time: 00:00:00.361220 Performance: 36.056 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-10 07:27:50,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459700 91940 119.57 1026.7 13105 -12079 -12079 19.09 19.128 9.0106 2.678e+05 2024-05-10 07:28:29,689 INFO [main.py:798]
{rank 0/64} MD step = 459800 step time: 00:00:00.363948 Performance: 36.056 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-10 07:28:38,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459800 91960 118.58 711.42 12996 -12285 -12285 19.094 19.131 9.0118 2.6783e+05 2024-05-10 07:29:17,389 INFO [main.py:798]
{rank 0/64} MD step = 459900 step time: 00:00:00.357369 Performance: 36.056 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-10 07:29:26,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459900 91980 120.42 993.29 13198 -12205 -12205 19.099 19.133 9.0119 2.6793e+05 2024-05-10 07:30:03,221 INFO [main.py:798]
{rank 0/64} MD step = 460000 step time: 00:00:00.329427 Performance: 36.057 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-10 07:30:14,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460000 92000 120.29 895.17 13184 -12289 -12289 19.101 19.137 9.0138 2.6795e+05 2024-05-10 07:30:54,192 INFO [main.py:798]
{rank 0/64} MD step = 460100 step time: 00:00:00.345017 Performance: 36.056 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-10 07:31:08,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460100 92020 119.41 735.17 13088 -12353 -12353 19.106 19.14 9.0156 2.6802e+05 2024-05-10 07:31:47,746 INFO [main.py:798]
{rank 0/64} MD step = 460200 step time: 00:00:00.371129 Performance: 36.055 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-10 07:31:55,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460200 92040 118.69 638.18 13009 -12371 -12371 19.111 19.144 9.0158 2.6805e+05 2024-05-10 07:32:33,000 INFO [main.py:798]
{rank 0/64} MD step = 460300 step time: 00:00:00.400682 Performance: 36.056 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-10 07:32:43,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460300 92060 120.12 866.29 13166 -12299 -12299 19.114 19.148 9.02 2.6812e+05 2024-05-10 07:33:22,051 INFO [main.py:798]
{rank 0/64} MD step = 460400 step time: 00:00:00.425266 Performance: 36.055 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-10 07:33:37,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460400 92080 119.73 822.08 13122 -12300 -12300 19.118 19.151 9.0209 2.6818e+05 2024-05-10 07:34:17,317 INFO [main.py:798]
{rank 0/64} MD step = 460500 step time: 00:00:00.369137 Performance: 36.054 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-10 07:34:25,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460500 92100 119.37 657.13 13083 -12426 -12426 19.125 19.155 9.022 2.6825e+05 2024-05-10 07:35:01,873 INFO [main.py:798]
{rank 0/64} MD step = 460600 step time: 00:00:00.364224 Performance: 36.055 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-10 07:35:17,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460600 92120 119.87 893.23 13138 -12245 -12245 19.129 19.158 9.0245 2.6832e+05 2024-05-10 07:35:56,549 INFO [main.py:798]
{rank 0/64} MD step = 460700 step time: 00:00:00.384548 Performance: 36.054 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-10 07:36:08,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460700 92140 119.86 801.22 13136 -12335 -12335 19.133 19.162 9.0238 2.6839e+05 2024-05-10 07:36:46,036 INFO [main.py:798]
{rank 0/64} MD step = 460800 step time: 00:00:00.385966 Performance: 36.053 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-10 07:36:57,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460800 92160 117.54 590.74 12883 -12292 -12292 19.138 19.166 9.0217 2.6845e+05 2024-05-10 07:37:34,985 INFO [main.py:798]
{rank 0/64} MD step = 460900 step time: 00:00:00.423246 Performance: 36.053 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-10 07:37:49,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460900 92180 119.21 811.65 13065 -12254 -12254 19.144 19.169 9.023 2.6851e+05 2024-05-10 07:38:28,274 INFO [main.py:798]
{rank 0/64} MD step = 461000 step time: 00:00:00.394689 Performance: 36.052 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-10 07:39:37,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461000 92200 118.77 632.57 13018 -12385 -12385 19.147 19.174 9.0222 2.6855e+05 2024-05-10 07:40:20,927 INFO [main.py:798]
{rank 0/64} MD step = 461100 step time: 00:00:00.337548 Performance: 36.042 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-10 07:40:54,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461100 92220 118.93 694.88 13035 -12340 -12340 19.15 19.176 9.0222 2.6862e+05 2024-05-10 07:41:33,268 INFO [main.py:798]
{rank 0/64} MD step = 461200 step time: 00:00:00.410885 Performance: 36.038 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-10 07:41:42,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461200 92240 119.89 719.22 13140 -12421 -12421 19.155 19.179 9.0218 2.687e+05 2024-05-10 07:42:19,077 INFO [main.py:798]
{rank 0/64} MD step = 461300 step time: 00:00:00.355543 Performance: 36.038 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-10 07:42:26,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461300 92260 119.44 771.47 13090 -12319 -12319 19.161 19.182 9.0232 2.6874e+05 2024-05-10 07:43:04,775 INFO [main.py:798]
{rank 0/64} MD step = 461400 step time: 00:00:00.380379 Performance: 36.039 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-10 07:43:18,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461400 92280 119.07 694.44 13050 -12356 -12356 19.166 19.186 9.0253 2.6881e+05 2024-05-10 07:43:56,940 INFO [main.py:798]
{rank 0/64} MD step = 461500 step time: 00:00:00.398153 Performance: 36.038 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-10 07:44:13,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461500 92300 120.35 800.92 13191 -12390 -12390 19.17 19.189 9.0258 2.6884e+05 2024-05-10 07:44:49,878 INFO [main.py:798]
{rank 0/64} MD step = 461600 step time: 00:00:00.363893 Performance: 36.037 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-10 07:45:05,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461600 92320 119.72 699.3 13122 -12422 -12422 19.174 19.193 9.0267 2.6891e+05 2024-05-10 07:45:44,786 INFO [main.py:798]
{rank 0/64} MD step = 461700 step time: 00:00:00.374850 Performance: 36.036 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-10 07:45:50,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461700 92340 120.81 632 13241 -12609 -12609 19.178 19.197 9.0282 2.6894e+05 2024-05-10 07:46:30,402 INFO [main.py:798]
{rank 0/64} MD step = 461800 step time: 00:00:00.364027 Performance: 36.036 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-10 07:46:47,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461800 92360 119.61 778.61 13109 -12331 -12331 19.182 19.2 9.0289 2.6903e+05 2024-05-10 07:47:24,203 INFO [main.py:798]
{rank 0/64} MD step = 461900 step time: 00:00:00.366149 Performance: 36.035 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-10 07:47:33,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461900 92380 119.68 637.69 13117 -12480 -12480 19.185 19.203 9.0301 2.6908e+05 2024-05-10 07:48:10,618 INFO [main.py:798]
{rank 0/64} MD step = 462000 step time: 00:00:00.404852 Performance: 36.036 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-10 07:48:24,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462000 92400 120.55 759.23 13213 -12454 -12454 19.19 19.206 9.03 2.6914e+05 2024-05-10 07:49:01,912 INFO [main.py:798]
{rank 0/64} MD step = 462100 step time: 00:00:00.356305 Performance: 36.035 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-10 07:49:10,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462100 92420 120.22 729.03 13177 -12448 -12448 19.193 19.211 9.0322 2.692e+05 2024-05-10 07:49:48,221 INFO [main.py:798]
{rank 0/64} MD step = 462200 step time: 00:00:00.354731 Performance: 36.035 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-10 07:50:17,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462200 92440 117.54 414.42 12883 -12468 -12468 19.199 19.213 9.0325 2.6925e+05 2024-05-10 07:50:55,765 INFO [main.py:798]
{rank 0/64} MD step = 462300 step time: 00:00:00.378677 Performance: 36.032 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-10 07:51:52,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462300 92460 119.54 729.54 13102 -12373 -12373 19.204 19.218 9.0352 2.6931e+05 2024-05-10 07:52:32,979 INFO [main.py:798]
{rank 0/64} MD step = 462400 step time: 00:00:00.359483 Performance: 36.024 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-10 07:52:52,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462400 92480 118.8 693.18 13020 -12327 -12327 19.208 19.223 9.0356 2.6937e+05 2024-05-10 07:53:32,175 INFO [main.py:798]
{rank 0/64} MD step = 462500 step time: 00:00:00.369309 Performance: 36.022 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-10 07:53:39,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462500 92500 117.8 676.08 12911 -12235 -12235 19.212 19.226 9.0378 2.6941e+05 2024-05-10 07:54:21,563 INFO [main.py:798]
{rank 0/64} MD step = 462600 step time: 00:00:00.348675 Performance: 36.022 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-10 07:54:30,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462600 92520 119.68 674.76 13117 -12443 -12443 19.217 19.232 9.0377 2.695e+05 2024-05-10 07:55:09,948 INFO [main.py:798]
{rank 0/64} MD step = 462700 step time: 00:00:00.370915 Performance: 36.022 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-10 07:56:02,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462700 92540 118.08 654.78 12941 -12287 -12287 19.222 19.237 9.0428 2.6955e+05 2024-05-10 07:56:39,060 INFO [main.py:798]
{rank 0/64} MD step = 462800 step time: 00:00:00.370643 Performance: 36.015 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-10 07:56:48,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462800 92560 118.1 794.01 12944 -12150 -12150 19.227 19.24 9.0458 2.696e+05 2024-05-10 07:57:25,506 INFO [main.py:798]
{rank 0/64} MD step = 462900 step time: 00:00:00.371497 Performance: 36.016 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-10 07:57:40,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462900 92580 120.83 918.22 13243 -12325 -12325 19.232 19.243 9.0477 2.6965e+05 2024-05-10 07:58:18,049 INFO [main.py:798]
{rank 0/64} MD step = 463000 step time: 00:00:00.385964 Performance: 36.015 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-10 07:59:13,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463000 92600 118.07 768.95 12940 -12171 -12171 19.237 19.246 9.0473 2.6971e+05 2024-05-10 07:59:50,979 INFO [main.py:798]
{rank 0/64} MD step = 463100 step time: 00:00:00.399363 Performance: 36.008 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-10 07:59:57,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463100 92620 121.13 1099.3 13276 -12176 -12176 19.241 19.249 9.0487 2.6976e+05 2024-05-10 08:00:37,213 INFO [main.py:798]
{rank 0/64} MD step = 463200 step time: 00:00:00.391216 Performance: 36.008 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-10 08:01:51,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463200 92640 118.9 600.92 13031 -12430 -12430 19.248 19.252 9.0498 2.6979e+05 2024-05-10 08:02:28,247 INFO [main.py:798]
{rank 0/64} MD step = 463300 step time: 00:00:00.395433 Performance: 35.998 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-10 08:02:47,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463300 92660 119.52 924.48 13099 -12175 -12175 19.252 19.257 9.0532 2.6986e+05 2024-05-10 08:03:25,075 INFO [main.py:798]
{rank 0/64} MD step = 463400 step time: 00:00:00.378759 Performance: 35.996 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-10 08:04:31,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463400 92680 120.16 1039.4 13170 -12131 -12131 19.257 19.26 9.0549 2.6992e+05 2024-05-10 08:05:13,091 INFO [main.py:798]
{rank 0/64} MD step = 463500 step time: 00:00:00.391125 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-10 08:05:32,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463500 92700 119.97 879.77 13148 -12269 -12269 19.26 19.264 9.0562 2.6996e+05 2024-05-10 08:06:12,573 INFO [main.py:798]
{rank 0/64} MD step = 463600 step time: 00:00:00.375016 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:06:25,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463600 92720 120.79 919.52 13239 -12320 -12320 19.265 19.267 9.0586 2.7003e+05 2024-05-10 08:07:03,843 INFO [main.py:798]
{rank 0/64} MD step = 463700 step time: 00:00:00.368754 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:07:11,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463700 92740 118.56 653.96 12994 -12340 -12340 19.271 19.271 9.0588 2.7009e+05 2024-05-10 08:07:52,830 INFO [main.py:798]
{rank 0/64} MD step = 463800 step time: 00:00:00.379017 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:08:14,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463800 92760 120.72 950.12 13231 -12281 -12281 19.274 19.276 9.0591 2.7017e+05 2024-05-10 08:08:50,796 INFO [main.py:798]
{rank 0/64} MD step = 463900 step time: 00:00:00.390570 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:09:02,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463900 92780 119.2 796.52 13064 -12268 -12268 19.277 19.281 9.0604 2.7022e+05 2024-05-10 08:09:41,326 INFO [main.py:798]
{rank 0/64} MD step = 464000 step time: 00:00:00.390920 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:09:54,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464000 92800 120.68 1079.3 13226 -12147 -12147 19.283 19.286 9.0621 2.7028e+05 2024-05-10 08:10:32,318 INFO [main.py:798]
{rank 0/64} MD step = 464100 step time: 00:00:00.399196 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:10:43,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464100 92820 118.69 839.53 13009 -12169 -12169 19.287 19.289 9.0642 2.7032e+05 2024-05-10 08:11:21,719 INFO [main.py:798]
{rank 0/64} MD step = 464200 step time: 00:00:00.400437 Performance: 35.981 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:12:00,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464200 92840 119.12 754.42 13056 -12301 -12301 19.294 19.292 9.0654 2.7038e+05 2024-05-10 08:12:37,641 INFO [main.py:798]
{rank 0/64} MD step = 464300 step time: 00:00:00.417476 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:12:46,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464300 92860 120.16 953.65 13169 -12216 -12216 19.298 19.296 9.0668 2.7043e+05 2024-05-10 08:13:24,886 INFO [main.py:798]
{rank 0/64} MD step = 464400 step time: 00:00:00.414299 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:13:31,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464400 92880 120.6 811.59 13218 -12407 -12407 19.302 19.302 9.0707 2.7051e+05 2024-05-10 08:14:11,552 INFO [main.py:798]
{rank 0/64} MD step = 464500 step time: 00:00:00.411532 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:14:19,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464500 92900 120.05 652.13 13158 -12506 -12506 19.307 19.305 9.0726 2.7056e+05 2024-05-10 08:14:57,287 INFO [main.py:798]
{rank 0/64} MD step = 464600 step time: 00:00:00.383217 Performance: 35.978 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:15:05,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464600 92920 119.77 763.08 13127 -12364 -12364 19.312 19.31 9.0749 2.706e+05 2024-05-10 08:15:42,929 INFO [main.py:798]
{rank 0/64} MD step = 464700 step time: 00:00:00.366059 Performance: 35.978 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:15:49,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464700 92940 119.95 744.18 13147 -12403 -12403 19.317 19.315 9.0773 2.7067e+05 2024-05-10 08:16:29,806 INFO [main.py:798]
{rank 0/64} MD step = 464800 step time: 00:00:00.380531 Performance: 35.978 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:16:40,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464800 92960 121.19 768.32 13283 -12515 -12515 19.321 19.317 9.0799 2.7068e+05 2024-05-10 08:17:18,195 INFO [main.py:798]
{rank 0/64} MD step = 464900 step time: 00:00:00.369282 Performance: 35.978 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:17:26,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464900 92980 119.85 740.46 13135 -12395 -12395 19.325 19.318 9.082 2.7073e+05 2024-05-10 08:18:06,147 INFO [main.py:798]
{rank 0/64} MD step = 465000 step time: 00:00:00.410092 Performance: 35.978 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:18:24,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465000 93000 121.02 923.13 13264 -12341 -12341 19.328 19.323 9.0847 2.7078e+05 2024-05-10 08:19:03,044 INFO [main.py:798]
{rank 0/64} MD step = 465100 step time: 00:00:00.380893 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:19:13,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465100 93020 118.74 564.76 13014 -12450 -12450 19.332 19.327 9.088 2.7086e+05 2024-05-10 08:19:50,210 INFO [main.py:798]
{rank 0/64} MD step = 465200 step time: 00:00:00.365275 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:19:59,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465200 93040 121.22 853.69 13286 -12433 -12433 19.337 19.331 9.0884 2.7092e+05 2024-05-10 08:20:36,508 INFO [main.py:798]
{rank 0/64} MD step = 465300 step time: 00:00:00.364710 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:21:04,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465300 93060 117.78 572.08 12909 -12337 -12337 19.342 19.334 9.0913 2.7099e+05 2024-05-10 08:21:42,617 INFO [main.py:798]
{rank 0/64} MD step = 465400 step time: 00:00:00.416884 Performance: 35.974 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:21:49,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465400 93080 118.9 497.59 13032 -12535 -12535 19.345 19.337 9.0936 2.7106e+05 2024-05-10 08:22:25,902 INFO [main.py:798]
{rank 0/64} MD step = 465500 step time: 00:00:00.345622 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:22:36,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465500 93100 120.77 797.57 13237 -12439 -12439 19.35 19.34 9.0952 2.7108e+05 2024-05-10 08:23:13,985 INFO [main.py:798]
{rank 0/64} MD step = 465600 step time: 00:00:00.366140 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:23:23,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465600 93120 120.13 527.71 13167 -12639 -12639 19.354 19.343 9.0971 2.7113e+05 2024-05-10 08:24:00,514 INFO [main.py:798]
{rank 0/64} MD step = 465700 step time: 00:00:00.330252 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:24:17,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465700 93140 119.13 613.93 13057 -12443 -12443 19.362 19.345 9.102 2.7119e+05 2024-05-10 08:24:54,779 INFO [main.py:798]
{rank 0/64} MD step = 465800 step time: 00:00:00.399245 Performance: 35.974 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:25:06,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465800 93160 121.15 763.89 13278 -12515 -12515 19.367 19.346 9.1034 2.7125e+05 2024-05-10 08:25:45,298 INFO [main.py:798]
{rank 0/64} MD step = 465900 step time: 00:00:00.374297 Performance: 35.974 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:26:09,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465900 93180 119.03 741.47 13046 -12304 -12304 19.373 19.349 9.1066 2.7131e+05 2024-05-10 08:26:47,841 INFO [main.py:798]
{rank 0/64} MD step = 466000 step time: 00:00:00.426350 Performance: 35.971 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:26:58,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466000 93200 120.59 750.87 13217 -12466 -12466 19.379 19.353 9.1077 2.7137e+05 2024-05-10 08:27:37,229 INFO [main.py:798]
{rank 0/64} MD step = 466100 step time: 00:00:00.425325 Performance: 35.971 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:27:48,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466100 93220 120.59 781.18 13217 -12436 -12436 19.387 19.358 9.1076 2.7147e+05 2024-05-10 08:28:25,144 INFO [main.py:798]
{rank 0/64} MD step = 466200 step time: 00:00:00.375112 Performance: 35.971 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-10 08:29:06,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466200 93240 119.26 643.85 13071 -12427 -12427 19.39 19.36 9.1088 2.7151e+05 2024-05-10 08:29:45,231 INFO [main.py:798]
{rank 0/64} MD step = 466300 step time: 00:00:00.413175 Performance: 35.966 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-10 08:29:51,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466300 93260 120.12 808.34 13165 -12357 -12357 19.394 19.363 9.1117 2.716e+05 2024-05-10 08:30:31,267 INFO [main.py:798]
{rank 0/64} MD step = 466400 step time: 00:00:00.395101 Performance: 35.966 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-10 08:31:19,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466400 93280 117.36 496.24 12863 -12367 -12367 19.398 19.367 9.1154 2.7167e+05 2024-05-10 08:31:57,449 INFO [main.py:798]
{rank 0/64} MD step = 466500 step time: 00:00:00.355666 Performance: 35.960 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-10 08:32:13,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466500 93300 117.24 330.76 12850 -12519 -12519 19.402 19.37 9.1196 2.7173e+05 2024-05-10 08:32:49,689 INFO [main.py:798]
{rank 0/64} MD step = 466600 step time: 00:00:00.363277 Performance: 35.960 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-10 08:33:46,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466600 93320 118.14 430.01 12949 -12519 -12519 19.407 19.374 9.1211 2.7175e+05 2024-05-10 08:34:36,225 INFO [main.py:798]
{rank 0/64} MD step = 466700 step time: 00:00:00.363550 Performance: 35.950 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:35:00,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466700 93340 120.81 880.04 13241 -12361 -12361 19.413 19.378 9.1225 2.7182e+05 2024-05-10 08:35:38,570 INFO [main.py:798]
{rank 0/64} MD step = 466800 step time: 00:00:00.391839 Performance: 35.948 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:35:56,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466800 93360 120.28 905.82 13183 -12277 -12277 19.418 19.381 9.1236 2.7185e+05 2024-05-10 08:36:32,890 INFO [main.py:798]
{rank 0/64} MD step = 466900 step time: 00:00:00.413991 Performance: 35.947 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:36:43,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466900 93380 119.74 540.87 13124 -12583 -12583 19.425 19.383 9.1254 2.719e+05 2024-05-10 08:37:21,862 INFO [main.py:798]
{rank 0/64} MD step = 467000 step time: 00:00:00.435139 Performance: 35.947 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:38:02,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467000 93400 119.4 623.1 13086 -12463 -12463 19.432 19.387 9.13 2.7196e+05 2024-05-10 08:38:39,147 INFO [main.py:798]
{rank 0/64} MD step = 467100 step time: 00:00:00.379404 Performance: 35.942 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:38:54,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467100 93420 120.08 778.44 13161 -12383 -12383 19.438 19.39 9.1327 2.7205e+05 2024-05-10 08:39:32,703 INFO [main.py:798]
{rank 0/64} MD step = 467200 step time: 00:00:00.382405 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:39:43,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467200 93440 119.31 752.8 13077 -12324 -12324 19.442 19.393 9.1365 2.7209e+05 2024-05-10 08:40:19,356 INFO [main.py:798]
{rank 0/64} MD step = 467300 step time: 00:00:00.380232 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:40:30,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467300 93460 120.78 1102.4 13238 -12135 -12135 19.446 19.395 9.1378 2.7215e+05 2024-05-10 08:41:07,880 INFO [main.py:798]
{rank 0/64} MD step = 467400 step time: 00:00:00.420898 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:41:22,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467400 93480 119.48 718.04 13096 -12378 -12378 19.451 19.398 9.1385 2.7216e+05 2024-05-10 08:42:00,810 INFO [main.py:798]
{rank 0/64} MD step = 467500 step time: 00:00:00.443823 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:42:12,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467500 93500 120.47 776.97 13204 -12427 -12427 19.457 19.402 9.1396 2.7224e+05 2024-05-10 08:42:49,140 INFO [main.py:798]
{rank 0/64} MD step = 467600 step time: 00:00:00.397625 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:42:57,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467600 93520 120.1 885.41 13164 -12278 -12278 19.462 19.406 9.142 2.7232e+05 2024-05-10 08:43:34,951 INFO [main.py:798]
{rank 0/64} MD step = 467700 step time: 00:00:00.356488 Performance: 35.941 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:43:51,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467700 93540 120.04 704.91 13157 -12452 -12452 19.467 19.412 9.1451 2.7236e+05 2024-05-10 08:44:30,750 INFO [main.py:798]
{rank 0/64} MD step = 467800 step time: 00:00:00.346503 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:44:42,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467800 93560 119.96 717.58 13147 -12430 -12430 19.47 19.415 9.1486 2.7241e+05 2024-05-10 08:45:19,576 INFO [main.py:798]
{rank 0/64} MD step = 467900 step time: 00:00:00.380242 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:45:53,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467900 93580 119.28 602.44 13073 -12471 -12471 19.474 19.418 9.1481 2.7247e+05 2024-05-10 08:46:41,351 INFO [main.py:798]
{rank 0/64} MD step = 468000 step time: 00:00:00.365901 Performance: 35.934 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-10 08:48:55,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468000 93600 120.27 789.34 13182 -12393 -12393 19.481 19.421 9.1505 2.7257e+05 2024-05-10 08:49:32,217 INFO [main.py:798]
{rank 0/64} MD step = 468100 step time: 00:00:00.394154 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 08:50:07,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468100 93620 119.6 578.56 13108 -12529 -12529 19.484 19.425 9.1524 2.7258e+05 2024-05-10 08:50:54,391 INFO [main.py:798]
{rank 0/64} MD step = 468200 step time: 00:00:00.426784 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 08:51:03,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468200 93640 118.88 660.13 13029 -12369 -12369 19.487 19.429 9.1539 2.7267e+05 2024-05-10 08:51:40,922 INFO [main.py:798]
{rank 0/64} MD step = 468300 step time: 00:00:00.349353 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 08:51:52,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468300 93660 121.59 1075.4 13327 -12251 -12251 19.493 19.433 9.1582 2.7273e+05 2024-05-10 08:52:30,499 INFO [main.py:798]
{rank 0/64} MD step = 468400 step time: 00:00:00.346276 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 08:52:41,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468400 93680 119.51 755.53 13099 -12343 -12343 19.496 19.436 9.1601 2.7278e+05 2024-05-10 08:53:20,761 INFO [main.py:798]
{rank 0/64} MD step = 468500 step time: 00:00:00.398680 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 08:53:29,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468500 93700 120.75 866.38 13234 -12368 -12368 19.501 19.438 9.1627 2.7283e+05 2024-05-10 08:54:07,404 INFO [main.py:798]
{rank 0/64} MD step = 468600 step time: 00:00:00.368492 Performance: 35.909 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 08:54:33,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468600 93720 119.11 674.67 13055 -12380 -12380 19.506 19.444 9.1675 2.729e+05 2024-05-10 08:55:08,967 INFO [main.py:798]
{rank 0/64} MD step = 468700 step time: 00:00:00.392821 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 08:55:19,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468700 93740 121.29 788.56 13294 -12505 -12505 19.508 19.447 9.1702 2.7296e+05 2024-05-10 08:55:59,425 INFO [main.py:798]
{rank 0/64} MD step = 468800 step time: 00:00:00.357108 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 08:56:09,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468800 93760 121.14 818.18 13277 -12459 -12459 19.516 19.451 9.1729 2.7302e+05 2024-05-10 08:56:46,864 INFO [main.py:798]
{rank 0/64} MD step = 468900 step time: 00:00:00.370160 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 08:57:15,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468900 93780 121.49 921.41 13315 -12394 -12394 19.52 19.454 9.1755 2.7307e+05 2024-05-10 08:57:56,137 INFO [main.py:798]
{rank 0/64} MD step = 469000 step time: 00:00:00.381989 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 08:58:06,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469000 93800 119.78 789.29 13128 -12339 -12339 19.526 19.459 9.1775 2.7312e+05 2024-05-10 08:58:44,534 INFO [main.py:798]
{rank 0/64} MD step = 469100 step time: 00:00:00.355205 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 08:58:53,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469100 93820 119.62 826.97 13111 -12284 -12284 19.531 19.462 9.1806 2.7319e+05 2024-05-10 08:59:33,198 INFO [main.py:798]
{rank 0/64} MD step = 469200 step time: 00:00:00.370972 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 08:59:41,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469200 93840 119.74 565.42 13123 -12558 -12558 19.536 19.467 9.1823 2.7321e+05 2024-05-10 09:00:28,180 INFO [main.py:798]
{rank 0/64} MD step = 469300 step time: 00:00:00.414773 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:00:41,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469300 93860 119.8 786.36 13131 -12344 -12344 19.541 19.471 9.1851 2.7331e+05 2024-05-10 09:01:18,186 INFO [main.py:798]
{rank 0/64} MD step = 469400 step time: 00:00:00.358653 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:01:27,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469400 93880 119.53 841.59 13100 -12259 -12259 19.544 19.476 9.187 2.7335e+05 2024-05-10 09:02:04,440 INFO [main.py:798]
{rank 0/64} MD step = 469500 step time: 00:00:00.358846 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:02:17,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469500 93900 120.78 1128.3 13238 -12110 -12110 19.55 19.479 9.1891 2.7338e+05 2024-05-10 09:02:53,751 INFO [main.py:798]
{rank 0/64} MD step = 469600 step time: 00:00:00.399761 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:03:02,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469600 93920 119.02 842.17 13045 -12202 -12202 19.555 19.483 9.1895 2.7348e+05 2024-05-10 09:03:39,903 INFO [main.py:798]
{rank 0/64} MD step = 469700 step time: 00:00:00.389315 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:03:55,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469700 93940 121.36 752.62 13301 -12549 -12549 19.56 19.49 9.1907 2.7353e+05 2024-05-10 09:04:32,406 INFO [main.py:798]
{rank 0/64} MD step = 469800 step time: 00:00:00.387574 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:04:40,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469800 93960 120.15 616.32 13169 -12552 -12552 19.567 19.494 9.1916 2.736e+05 2024-05-10 09:05:17,882 INFO [main.py:798]
{rank 0/64} MD step = 469900 step time: 00:00:00.394356 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:05:27,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469900 93980 119.99 833.31 13151 -12318 -12318 19.572 19.498 9.1944 2.7364e+05 2024-05-10 09:06:03,979 INFO [main.py:798]
{rank 0/64} MD step = 470000 step time: 00:00:00.350260 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:06:12,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470000 94000 119.65 581.87 13114 -12532 -12532 19.578 19.501 9.1946 2.737e+05 2024-05-10 09:06:50,458 INFO [main.py:798]
{rank 0/64} MD step = 470100 step time: 00:00:00.376633 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:06:59,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470100 94020 120.97 812.61 13258 -12445 -12445 19.583 19.506 9.1964 2.7377e+05 2024-05-10 09:07:36,357 INFO [main.py:798]
{rank 0/64} MD step = 470200 step time: 00:00:00.398293 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:07:43,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470200 94040 119.86 781.02 13137 -12356 -12356 19.587 19.51 9.1975 2.7385e+05 2024-05-10 09:08:20,456 INFO [main.py:798]
{rank 0/64} MD step = 470300 step time: 00:00:00.370101 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:08:28,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470300 94060 120.87 650.71 13247 -12596 -12596 19.594 19.514 9.2002 2.7388e+05 2024-05-10 09:09:05,800 INFO [main.py:798]
{rank 0/64} MD step = 470400 step time: 00:00:00.360155 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:09:11,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470400 94080 120.69 646.69 13228 -12581 -12581 19.599 19.518 9.2012 2.7396e+05 2024-05-10 09:09:49,936 INFO [main.py:798]
{rank 0/64} MD step = 470500 step time: 00:00:00.357112 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:09:58,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470500 94100 119.14 420.79 13058 -12637 -12637 19.604 19.519 9.2017 2.7405e+05 2024-05-10 09:10:37,342 INFO [main.py:798]
{rank 0/64} MD step = 470600 step time: 00:00:00.342371 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:10:56,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470600 94120 119.01 637.25 13043 -12406 -12406 19.608 19.523 9.2041 2.7411e+05 2024-05-10 09:11:34,334 INFO [main.py:798]
{rank 0/64} MD step = 470700 step time: 00:00:00.411384 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:11:48,476 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470700 94140 120.08 666.58 13161 -12494 -12494 19.613 19.526 9.2073 2.7415e+05 2024-05-10 09:12:27,477 INFO [main.py:798]
{rank 0/64} MD step = 470800 step time: 00:00:00.412020 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:12:36,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470800 94160 121.09 824.85 13272 -12447 -12447 19.62 19.53 9.2081 2.7422e+05 2024-05-10 09:13:12,463 INFO [main.py:798]
{rank 0/64} MD step = 470900 step time: 00:00:00.376995 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:13:23,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470900 94180 120.05 658.59 13157 -12499 -12499 19.626 19.534 9.2119 2.7423e+05 2024-05-10 09:14:02,397 INFO [main.py:798]
{rank 0/64} MD step = 471000 step time: 00:00:00.389819 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:14:11,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471000 94200 120.29 631.61 13184 -12552 -12552 19.63 19.537 9.213 2.7433e+05 2024-05-10 09:14:49,822 INFO [main.py:798]
{rank 0/64} MD step = 471100 step time: 00:00:00.354379 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:14:56,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471100 94220 119.61 720.51 13109 -12389 -12389 19.634 19.54 9.2151 2.744e+05 2024-05-10 09:15:36,024 INFO [main.py:798]
{rank 0/64} MD step = 471200 step time: 00:00:00.395021 Performance: 35.903 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:15:44,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471200 94240 122.24 838.81 13398 -12559 -12559 19.637 19.545 9.219 2.7442e+05 2024-05-10 09:16:20,625 INFO [main.py:798]
{rank 0/64} MD step = 471300 step time: 00:00:00.384769 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:16:27,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471300 94260 121.13 775.37 13276 -12500 -12500 19.641 19.549 9.2203 2.7451e+05 2024-05-10 09:17:04,521 INFO [main.py:798]
{rank 0/64} MD step = 471400 step time: 00:00:00.367311 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:17:12,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471400 94280 121.34 696.63 13299 -12602 -12602 19.646 19.552 9.2225 2.7459e+05 2024-05-10 09:17:48,583 INFO [main.py:798]
{rank 0/64} MD step = 471500 step time: 00:00:00.369558 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:17:59,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471500 94300 119.99 550.11 13151 -12601 -12601 19.651 19.556 9.2239 2.7461e+05 2024-05-10 09:18:40,443 INFO [main.py:798]
{rank 0/64} MD step = 471600 step time: 00:00:00.388000 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:18:46,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471600 94320 120.16 567.97 13170 -12602 -12602 19.654 19.56 9.2247 2.747e+05 2024-05-10 09:19:23,522 INFO [main.py:798]
{rank 0/64} MD step = 471700 step time: 00:00:00.372442 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:19:31,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471700 94340 119.63 645.45 13111 -12466 -12466 19.659 19.565 9.226 2.7476e+05 2024-05-10 09:20:08,531 INFO [main.py:798]
{rank 0/64} MD step = 471800 step time: 00:00:00.414164 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:20:14,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471800 94360 119.86 976.69 13137 -12160 -12160 19.666 19.569 9.2276 2.7481e+05 2024-05-10 09:20:55,050 INFO [main.py:798]
{rank 0/64} MD step = 471900 step time: 00:00:00.355171 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:21:02,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471900 94380 121.68 967.79 13336 -12368 -12368 19.672 19.572 9.231 2.7488e+05 2024-05-10 09:21:39,459 INFO [main.py:798]
{rank 0/64} MD step = 472000 step time: 00:00:00.348073 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:21:50,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472000 94400 120.15 884.51 13169 -12284 -12284 19.676 19.578 9.2334 2.7496e+05 2024-05-10 09:22:29,263 INFO [main.py:798]
{rank 0/64} MD step = 472100 step time: 00:00:00.409490 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:22:36,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472100 94420 119.12 633.48 13056 -12423 -12423 19.681 19.583 9.2367 2.7503e+05 2024-05-10 09:23:16,903 INFO [main.py:798]
{rank 0/64} MD step = 472200 step time: 00:00:00.395627 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:23:31,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472200 94440 120.6 911.44 13218 -12307 -12307 19.687 19.586 9.2378 2.7507e+05 2024-05-10 09:24:06,143 INFO [main.py:798]
{rank 0/64} MD step = 472300 step time: 00:00:00.397424 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:24:14,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472300 94460 118.95 885.3 13037 -12152 -12152 19.691 19.589 9.2401 2.7511e+05 2024-05-10 09:24:51,579 INFO [main.py:798]
{rank 0/64} MD step = 472400 step time: 00:00:00.407357 Performance: 35.907 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:25:02,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472400 94480 120.21 929.19 13175 -12246 -12246 19.697 19.592 9.2429 2.7517e+05 2024-05-10 09:25:42,014 INFO [main.py:798]
{rank 0/64} MD step = 472500 step time: 00:00:00.331884 Performance: 35.906 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:25:56,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472500 94500 119.99 825.7 13151 -12325 -12325 19.701 19.599 9.2455 2.7521e+05 2024-05-10 09:26:37,606 INFO [main.py:798]
{rank 0/64} MD step = 472600 step time: 00:00:00.359436 Performance: 35.905 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:26:53,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472600 94520 121.11 976.04 13274 -12298 -12298 19.705 19.6 9.2482 2.7527e+05 2024-05-10 09:27:31,407 INFO [main.py:798]
{rank 0/64} MD step = 472700 step time: 00:00:00.382050 Performance: 35.904 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:27:53,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472700 94540 119.84 930.32 13135 -12204 -12204 19.709 19.606 9.2494 2.7535e+05 2024-05-10 09:28:31,027 INFO [main.py:798]
{rank 0/64} MD step = 472800 step time: 00:00:00.330507 Performance: 35.902 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-10 09:28:59,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472800 94560 120.21 905.68 13175 -12270 -12270 19.713 19.611 9.2505 2.7539e+05 2024-05-10 09:29:42,197 INFO [main.py:798]
{rank 0/64} MD step = 472900 step time: 00:00:00.385905 Performance: 35.899 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 09:30:24,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472900 94580 118.87 727.17 13028 -12301 -12301 19.717 19.614 9.2513 2.7541e+05 2024-05-10 09:31:00,791 INFO [main.py:798]
{rank 0/64} MD step = 473000 step time: 00:00:00.379814 Performance: 35.894 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 09:31:15,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473000 94600 119.85 736.64 13135 -12399 -12399 19.722 19.619 9.2536 2.7549e+05 2024-05-10 09:31:54,646 INFO [main.py:798]
{rank 0/64} MD step = 473100 step time: 00:00:00.395901 Performance: 35.893 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 09:32:09,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473100 94620 122.15 1142.8 13388 -12245 -12245 19.727 19.623 9.2555 2.7558e+05 2024-05-10 09:32:46,944 INFO [main.py:798]
{rank 0/64} MD step = 473200 step time: 00:00:00.367667 Performance: 35.892 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 09:33:33,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473200 94640 120.7 1073.4 13228 -12155 -12155 19.731 19.628 9.2582 2.7563e+05 2024-05-10 09:34:12,121 INFO [main.py:798]
{rank 0/64} MD step = 473300 step time: 00:00:00.369125 Performance: 35.887 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 09:34:31,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473300 94660 120.76 1019.4 13236 -12217 -12217 19.735 19.632 9.2625 2.7569e+05 2024-05-10 09:35:09,074 INFO [main.py:798]
{rank 0/64} MD step = 473400 step time: 00:00:00.375421 Performance: 35.885 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 09:35:29,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473400 94680 118.57 670.83 12996 -12325 -12325 19.739 19.636 9.2647 2.7575e+05 2024-05-10 09:36:13,188 INFO [main.py:798]
{rank 0/64} MD step = 473500 step time: 00:00:00.356833 Performance: 35.883 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-10 09:36:33,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473500 94700 119.6 813.14 13109 -12295 -12295 19.743 19.64 9.2659 2.758e+05 2024-05-10 09:37:11,469 INFO [main.py:798]
{rank 0/64} MD step = 473600 step time: 00:00:00.355478 Performance: 35.881 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:37:23,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473600 94720 120.47 1039.6 13204 -12164 -12164 19.747 19.643 9.2696 2.7584e+05 2024-05-10 09:37:58,670 INFO [main.py:798]
{rank 0/64} MD step = 473700 step time: 00:00:00.340750 Performance: 35.881 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:38:20,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473700 94740 119.67 926.06 13116 -12190 -12190 19.751 19.648 9.2719 2.7591e+05 2024-05-10 09:38:58,502 INFO [main.py:798]
{rank 0/64} MD step = 473800 step time: 00:00:00.389214 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:39:19,390 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473800 94760 119.87 729.37 13138 -12408 -12408 19.757 19.654 9.2722 2.7597e+05 2024-05-10 09:39:55,620 INFO [main.py:798]
{rank 0/64} MD step = 473900 step time: 00:00:00.376984 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:40:09,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473900 94780 117.67 783.97 12897 -12113 -12113 19.762 19.656 9.2754 2.7606e+05 2024-05-10 09:40:50,222 INFO [main.py:798]
{rank 0/64} MD step = 474000 step time: 00:00:00.393245 Performance: 35.877 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:41:05,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474000 94800 119.78 967.56 13128 -12161 -12161 19.765 19.66 9.2764 2.7611e+05 2024-05-10 09:41:44,760 INFO [main.py:798]
{rank 0/64} MD step = 474100 step time: 00:00:00.333202 Performance: 35.876 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:41:59,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474100 94820 120.12 972.54 13166 -12193 -12193 19.769 19.665 9.2771 2.7618e+05 2024-05-10 09:42:38,432 INFO [main.py:798]
{rank 0/64} MD step = 474200 step time: 00:00:00.325534 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:42:51,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474200 94840 120.18 1057.3 13172 -12115 -12115 19.772 19.67 9.2787 2.7622e+05 2024-05-10 09:43:29,649 INFO [main.py:798]
{rank 0/64} MD step = 474300 step time: 00:00:00.367007 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:43:46,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474300 94860 118.92 981.81 13034 -12052 -12052 19.778 19.675 9.2798 2.7631e+05 2024-05-10 09:44:22,933 INFO [main.py:798]
{rank 0/64} MD step = 474400 step time: 00:00:00.390899 Performance: 35.874 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:44:42,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474400 94880 119 885.57 13042 -12157 -12157 19.781 19.68 9.283 2.7639e+05 2024-05-10 09:45:18,353 INFO [main.py:798]
{rank 0/64} MD step = 474500 step time: 00:00:00.357019 Performance: 35.873 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:45:34,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474500 94900 120.82 1223.5 13242 -12019 -12019 19.784 19.684 9.2859 2.7637e+05 2024-05-10 09:46:13,843 INFO [main.py:798]
{rank 0/64} MD step = 474600 step time: 00:00:00.408724 Performance: 35.872 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:46:30,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474600 94920 120.53 1042.7 13211 -12168 -12168 19.788 19.687 9.2887 2.7645e+05 2024-05-10 09:47:13,957 INFO [main.py:798]
{rank 0/64} MD step = 474700 step time: 00:00:00.351965 Performance: 35.870 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:47:39,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474700 94940 119.46 943.81 13093 -12150 -12150 19.791 19.689 9.291 2.7651e+05 2024-05-10 09:48:15,046 INFO [main.py:798]
{rank 0/64} MD step = 474800 step time: 00:00:00.373587 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:48:32,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474800 94960 118.82 950.21 13022 -12072 -12072 19.796 19.69 9.2946 2.7658e+05 2024-05-10 09:49:15,990 INFO [main.py:798]
{rank 0/64} MD step = 474900 step time: 00:00:00.343026 Performance: 35.866 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-10 09:50:01,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474900 94980 119.8 1024.5 13130 -12106 -12106 19.799 19.692 9.2971 2.766e+05 2024-05-10 09:50:37,568 INFO [main.py:798]
{rank 0/64} MD step = 475000 step time: 00:00:00.346020 Performance: 35.860 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-10 09:51:05,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475000 95000 120.6 1105.2 13218 -12112 -12112 19.801 19.693 9.2972 2.7662e+05 2024-05-10 09:51:41,617 INFO [main.py:798]
{rank 0/64} MD step = 475100 step time: 00:00:00.385189 Performance: 35.858 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-10 09:51:55,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475100 95020 121.29 1245.3 13294 -12048 -12048 19.805 19.698 9.3007 2.7669e+05 2024-05-10 09:52:33,532 INFO [main.py:798]
{rank 0/64} MD step = 475200 step time: 00:00:00.389971 Performance: 35.857 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-10 09:53:02,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475200 95040 119.51 853.42 13099 -12245 -12245 19.808 19.704 9.3039 2.7674e+05 2024-05-10 09:53:41,228 INFO [main.py:798]
{rank 0/64} MD step = 475300 step time: 00:00:00.348510 Performance: 35.854 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-10 09:54:12,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475300 95060 118.84 840.63 13025 -12184 -12184 19.812 19.708 9.3054 2.7681e+05 2024-05-10 09:54:49,539 INFO [main.py:798]
{rank 0/64} MD step = 475400 step time: 00:00:00.381907 Performance: 35.851 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-10 09:55:36,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475400 95080 119.4 1018.7 13086 -12067 -12067 19.815 19.713 9.3078 2.7689e+05 2024-05-10 09:56:10,803 INFO [main.py:798]
{rank 0/64} MD step = 475500 step time: 00:00:00.363689 Performance: 35.846 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-10 09:56:29,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475500 95100 118.82 953.4 13023 -12070 -12070 19.822 19.715 9.3096 2.7695e+05 2024-05-10 09:57:09,592 INFO [main.py:798]
{rank 0/64} MD step = 475600 step time: 00:00:00.356284 Performance: 35.844 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-10 09:57:33,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475600 95120 118.38 760.67 12974 -12214 -12214 19.826 19.72 9.3119 2.7702e+05 2024-05-10 09:58:12,481 INFO [main.py:798]
{rank 0/64} MD step = 475700 step time: 00:00:00.322751 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-10 09:58:37,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475700 95140 119.83 910.62 13134 -12223 -12223 19.83 19.724 9.3153 2.7707e+05 2024-05-10 09:59:13,207 INFO [main.py:798]
{rank 0/64} MD step = 475800 step time: 00:00:00.363923 Performance: 35.840 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-10 09:59:49,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475800 95160 120.43 965.15 13199 -12234 -12234 19.834 19.728 9.3195 2.7715e+05 2024-05-10 10:00:30,002 INFO [main.py:798]
{rank 0/64} MD step = 475900 step time: 00:00:00.382069 Performance: 35.836 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-10 10:00:49,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475900 95180 121.76 1225.2 13345 -12120 -12120 19.839 19.731 9.32 2.7723e+05 2024-05-10 10:01:26,786 INFO [main.py:798]
{rank 0/64} MD step = 476000 step time: 00:00:00.340105 Performance: 35.834 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-10 10:01:48,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476000 95200 119.2 1011.6 13065 -12053 -12053 19.846 19.737 9.3223 2.7729e+05 2024-05-10 10:02:27,400 INFO [main.py:798]
{rank 0/64} MD step = 476100 step time: 00:00:00.360846 Performance: 35.832 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-10 10:02:56,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476100 95220 120.37 999.23 13192 -12193 -12193 19.852 19.739 9.3247 2.7735e+05 2024-05-10 10:03:33,198 INFO [main.py:798]
{rank 0/64} MD step = 476200 step time: 00:00:00.356316 Performance: 35.830 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-10 10:03:59,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476200 95240 119.71 997.96 13120 -12122 -12122 19.857 19.747 9.3259 2.7742e+05 2024-05-10 10:04:36,113 INFO [main.py:798]
{rank 0/64} MD step = 476300 step time: 00:00:00.367787 Performance: 35.827 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-10 10:04:54,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476300 95260 119.86 1282.8 13136 -11854 -11854 19.86 19.75 9.3268 2.7747e+05 2024-05-10 10:05:37,152 INFO [main.py:798]
{rank 0/64} MD step = 476400 step time: 00:00:00.350293 Performance: 35.825 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-10 10:05:59,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476400 95280 118.87 1060.3 13029 -11968 -11968 19.865 19.755 9.3285 2.775e+05 2024-05-10 10:06:39,827 INFO [main.py:798]
{rank 0/64} MD step = 476500 step time: 00:00:00.367067 Performance: 35.823 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-10 10:07:12,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476500 95300 119.6 967.83 13109 -12141 -12141 19.869 19.757 9.3304 2.7759e+05 2024-05-10 10:07:49,413 INFO [main.py:798]
{rank 0/64} MD step = 476600 step time: 00:00:00.373310 Performance: 35.820 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-10 10:08:17,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476600 95320 120.52 1048 13209 -12161 -12161 19.873 19.76 9.3308 2.7764e+05 2024-05-10 10:09:03,678 INFO [main.py:798]
{rank 0/64} MD step = 476700 step time: 00:00:00.342496 Performance: 35.816 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-10 10:09:30,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476700 95340 119.44 1108 13091 -11983 -11983 19.876 19.765 9.3302 2.7771e+05 2024-05-10 10:10:07,464 INFO [main.py:798]
{rank 0/64} MD step = 476800 step time: 00:00:00.357281 Performance: 35.813 ns/day 0.670 hours/ns 2.073 steps/s 2024-05-10 10:10:55,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476800 95360 118.86 1008.7 13028 -12019 -12019 19.88 19.77 9.3311 2.7775e+05 2024-05-10 10:11:34,184 INFO [main.py:798]
{rank 0/64} MD step = 476900 step time: 00:00:00.360310 Performance: 35.807 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-10 10:11:54,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476900 95380 119.88 1037.5 13139 -12102 -12102 19.885 19.772 9.3307 2.7778e+05 2024-05-10 10:12:35,702 INFO [main.py:798]
{rank 0/64} MD step = 477000 step time: 00:00:00.343781 Performance: 35.805 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-10 10:13:07,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477000 95400 119.1 937.48 13054 -12116 -12116 19.892 19.775 9.3329 2.7783e+05 2024-05-10 10:13:44,047 INFO [main.py:798]
{rank 0/64} MD step = 477100 step time: 00:00:00.336010 Performance: 35.802 ns/day 0.670 hours/ns 2.072 steps/s 2024-05-10 10:15:08,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477100 95420 120.81 1180.5 13241 -12061 -12061 19.895 19.78 9.334 2.7791e+05 2024-05-10 10:15:43,436 INFO [main.py:798]
{rank 0/64} MD step = 477200 step time: 00:00:00.365297 Performance: 35.791 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 10:16:40,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477200 95440 119.79 1123.3 13129 -12005 -12005 19.9 19.784 9.3355 2.7795e+05 2024-05-10 10:17:15,862 INFO [main.py:798]
{rank 0/64} MD step = 477300 step time: 00:00:00.326161 Performance: 35.784 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 10:18:37,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477300 95460 120.18 1313.4 13172 -11859 -11859 19.904 19.788 9.3369 2.7805e+05 2024-05-10 10:19:17,840 INFO [main.py:798]
{rank 0/64} MD step = 477400 step time: 00:00:00.351941 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 10:20:16,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477400 95480 120.13 1428.8 13167 -11738 -11738 19.906 19.794 9.3383 2.7812e+05 2024-05-10 10:21:13,996 INFO [main.py:798]
{rank 0/64} MD step = 477500 step time: 00:00:00.334937 Performance: 35.762 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 10:22:46,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477500 95500 120.83 1395.2 13243 -11848 -11848 19.91 19.797 9.3402 2.7812e+05 2024-05-10 10:23:23,809 INFO [main.py:798]
{rank 0/64} MD step = 477600 step time: 00:00:00.377115 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 10:23:53,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477600 95520 119.13 1281 13057 -11776 -11776 19.914 19.802 9.3409 2.782e+05 2024-05-10 10:25:03,445 INFO [main.py:798]
{rank 0/64} MD step = 477700 step time: 00:00:00.337015 Performance: 35.742 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-10 10:26:27,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477700 95540 119.28 973.45 13073 -12100 -12100 19.917 19.808 9.344 2.7822e+05 2024-05-10 10:27:06,154 INFO [main.py:798]
{rank 0/64} MD step = 477800 step time: 00:00:00.340299 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:28:28,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477800 95560 120.2 1207.8 13174 -11967 -11967 19.922 19.812 9.3458 2.7828e+05 2024-05-10 10:29:02,397 INFO [main.py:798]
{rank 0/64} MD step = 477900 step time: 00:00:00.351005 Performance: 35.720 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:30:18,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477900 95580 120.32 1123 13187 -12064 -12064 19.926 19.817 9.3484 2.7837e+05 2024-05-10 10:30:58,833 INFO [main.py:798]
{rank 0/64} MD step = 478000 step time: 00:00:00.353172 Performance: 35.709 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:32:09,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478000 95600 120.25 1192 13179 -11987 -11987 19.932 19.819 9.3509 2.7841e+05 2024-05-10 10:32:44,632 INFO [main.py:798]
{rank 0/64} MD step = 478100 step time: 00:00:00.372301 Performance: 35.700 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:33:46,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478100 95620 122.21 1278.6 13394 -12115 -12115 19.936 19.823 9.3507 2.7846e+05 2024-05-10 10:34:47,539 INFO [main.py:798]
{rank 0/64} MD step = 478200 step time: 00:00:00.350655 Performance: 35.689 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 10:36:23,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478200 95640 121.23 1231.4 13287 -12055 -12055 19.94 19.826 9.3519 2.7851e+05 2024-05-10 10:36:58,154 INFO [main.py:798]
{rank 0/64} MD step = 478300 step time: 00:00:00.335303 Performance: 35.676 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 10:37:47,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478300 95660 120.8 1212.2 13240 -12028 -12028 19.945 19.829 9.3535 2.7857e+05 2024-05-10 10:38:24,336 INFO [main.py:798]
{rank 0/64} MD step = 478400 step time: 00:00:00.321716 Performance: 35.670 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 10:39:24,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478400 95680 118.77 980.1 13017 -12037 -12037 19.949 19.832 9.3546 2.786e+05 2024-05-10 10:40:02,291 INFO [main.py:798]
{rank 0/64} MD step = 478500 step time: 00:00:00.383431 Performance: 35.663 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 10:41:48,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478500 95700 120.58 1235.3 13216 -11981 -11981 19.954 19.836 9.3574 2.7862e+05 2024-05-10 10:42:25,561 INFO [main.py:798]
{rank 0/64} MD step = 478600 step time: 00:00:00.353375 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 10:43:33,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478600 95720 118.73 1289.3 13013 -11724 -11724 19.959 19.839 9.358 2.787e+05 2024-05-10 10:44:26,581 INFO [main.py:798]
{rank 0/64} MD step = 478700 step time: 00:00:00.330913 Performance: 35.637 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 10:45:42,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478700 95740 119.24 1193 13068 -11875 -11875 19.967 19.843 9.3604 2.7872e+05 2024-05-10 10:46:18,375 INFO [main.py:798]
{rank 0/64} MD step = 478800 step time: 00:00:00.396688 Performance: 35.627 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 10:47:50,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478800 95760 121.14 1359.8 13277 -11918 -11918 19.971 19.848 9.3613 2.7877e+05 2024-05-10 10:48:28,411 INFO [main.py:798]
{rank 0/64} MD step = 478900 step time: 00:00:00.346901 Performance: 35.615 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 10:50:08,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478900 95780 119.69 1070.2 13118 -12048 -12048 19.974 19.851 9.364 2.7883e+05 2024-05-10 10:50:45,852 INFO [main.py:798]
{rank 0/64} MD step = 479000 step time: 00:00:00.405063 Performance: 35.601 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 10:51:40,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479000 95800 119.91 1294.8 13142 -11847 -11847 19.977 19.855 9.3659 2.7892e+05 2024-05-10 10:52:41,826 INFO [main.py:798]
{rank 0/64} MD step = 479100 step time: 00:00:00.363079 Performance: 35.591 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 10:54:20,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479100 95820 119.17 1190.1 13061 -11871 -11871 19.981 19.859 9.3691 2.7894e+05 2024-05-10 10:54:54,991 INFO [main.py:798]
{rank 0/64} MD step = 479200 step time: 00:00:00.314419 Performance: 35.578 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 10:56:47,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479200 95840 120.11 1196.9 13165 -11968 -11968 19.985 19.864 9.3718 2.7899e+05 2024-05-10 10:57:21,964 INFO [main.py:798]
{rank 0/64} MD step = 479300 step time: 00:00:00.362208 Performance: 35.563 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 10:58:52,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479300 95860 117.96 941.97 12928 -11986 -11986 19.989 19.867 9.3736 2.7902e+05 2024-05-10 10:59:35,341 INFO [main.py:798]
{rank 0/64} MD step = 479400 step time: 00:00:00.333532 Performance: 35.550 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 11:00:31,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479400 95880 119.26 1056.6 13071 -12014 -12014 19.994 19.873 9.3757 2.7912e+05 2024-05-10 11:01:09,219 INFO [main.py:798]
{rank 0/64} MD step = 479500 step time: 00:00:00.328200 Performance: 35.543 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 11:02:27,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479500 95900 120.02 1242.6 13154 -11911 -11911 19.999 19.877 9.3786 2.7915e+05 2024-05-10 11:03:07,030 INFO [main.py:798]
{rank 0/64} MD step = 479600 step time: 00:00:00.379676 Performance: 35.532 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 11:04:07,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479600 95920 119.46 1079.2 13093 -12013 -12013 20.004 19.879 9.3785 2.792e+05 2024-05-10 11:04:40,118 INFO [main.py:798]
{rank 0/64} MD step = 479700 step time: 00:00:00.339606 Performance: 35.526 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 11:04:53,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479700 95940 119.88 984.55 13139 -12154 -12154 20.008 19.884 9.3793 2.7926e+05 2024-05-10 11:05:28,524 INFO [main.py:798]
{rank 0/64} MD step = 479800 step time: 00:00:00.372949 Performance: 35.526 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 11:05:50,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479800 95960 120.26 1174.7 13180 -12006 -12006 20.014 19.89 9.3802 2.7929e+05 2024-05-10 11:06:26,507 INFO [main.py:798]
{rank 0/64} MD step = 479900 step time: 00:00:00.384691 Performance: 35.524 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 11:06:45,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479900 95980 119.34 982.03 13080 -12098 -12098 20.017 19.893 9.384 2.7935e+05 2024-05-10 11:07:21,562 INFO [main.py:798]
{rank 0/64} MD step = 480000 step time: 00:00:00.355408 Performance: 35.523 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 11:07:34,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480000 96000 119.6 1095.7 13108 -12013 -12013 20.022 19.895 9.3851 2.7942e+05 2024-05-10 11:08:10,105 INFO [main.py:798]
{rank 0/64} MD step = 480100 step time: 00:00:00.398915 Performance: 35.523 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 11:09:01,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480100 96020 121.57 1281.1 13325 -12044 -12044 20.026 19.9 9.3867 2.7944e+05 2024-05-10 11:09:49,366 INFO [main.py:798]
{rank 0/64} MD step = 480200 step time: 00:00:00.361515 Performance: 35.516 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 11:11:13,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480200 96040 118.41 905.07 12978 -12073 -12073 20.029 19.904 9.3869 2.795e+05 2024-05-10 11:11:50,022 INFO [main.py:798]
{rank 0/64} MD step = 480300 step time: 00:00:00.370760 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 11:12:33,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480300 96060 120.81 1175.1 13241 -12066 -12066 20.034 19.908 9.3889 2.7956e+05 2024-05-10 11:13:24,312 INFO [main.py:798]
{rank 0/64} MD step = 480400 step time: 00:00:00.388943 Performance: 35.498 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 11:15:15,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480400 96080 121.59 1302.5 13326 -12024 -12024 20.042 19.911 9.3902 2.796e+05 2024-05-10 11:15:50,747 INFO [main.py:798]
{rank 0/64} MD step = 480500 step time: 00:00:00.347057 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 11:17:02,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480500 96100 121.64 1209.9 13332 -12122 -12122 20.047 19.916 9.3925 2.7965e+05 2024-05-10 11:17:47,423 INFO [main.py:798]
{rank 0/64} MD step = 480600 step time: 00:00:00.354867 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:18:58,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480600 96120 120.75 1044.4 13234 -12190 -12190 20.05 19.92 9.395 2.7968e+05 2024-05-10 11:19:37,063 INFO [main.py:798]
{rank 0/64} MD step = 480700 step time: 00:00:00.377157 Performance: 35.463 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 11:19:46,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480700 96140 119.11 839.65 13055 -12215 -12215 20.053 19.925 9.3963 2.7973e+05 2024-05-10 11:20:24,314 INFO [main.py:798]
{rank 0/64} MD step = 480800 step time: 00:00:00.403678 Performance: 35.464 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 11:20:29,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480800 96160 120.57 974.45 13214 -12240 -12240 20.06 19.929 9.3985 2.7981e+05 2024-05-10 11:21:10,002 INFO [main.py:798]
{rank 0/64} MD step = 480900 step time: 00:00:00.433119 Performance: 35.464 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 11:21:18,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480900 96180 122.31 1429.2 13406 -11977 -11977 20.066 19.937 9.4004 2.7985e+05 2024-05-10 11:21:57,612 INFO [main.py:798]
{rank 0/64} MD step = 481000 step time: 00:00:00.408844 Performance: 35.464 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 11:22:05,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481000 96200 120.64 1290 13222 -11932 -11932 20.071 19.941 9.4023 2.7989e+05 2024-05-10 11:22:42,313 INFO [main.py:798]
{rank 0/64} MD step = 481100 step time: 00:00:00.381250 Performance: 35.465 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 11:22:48,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481100 96220 119.91 1258.8 13143 -11884 -11884 20.078 19.945 9.406 2.7994e+05 2024-05-10 11:23:27,242 INFO [main.py:798]
{rank 0/64} MD step = 481200 step time: 00:00:00.389370 Performance: 35.465 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 11:23:32,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481200 96240 119.83 1159.3 13133 -11974 -11974 20.085 19.946 9.4104 2.7999e+05 2024-05-10 11:24:10,223 INFO [main.py:798]
{rank 0/64} MD step = 481300 step time: 00:00:00.404657 Performance: 35.466 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 11:24:24,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481300 96260 119.42 1162.4 13089 -11926 -11926 20.09 19.949 9.4115 2.8002e+05 2024-05-10 11:25:01,745 INFO [main.py:798]
{rank 0/64} MD step = 481400 step time: 00:00:00.390042 Performance: 35.466 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 11:25:06,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481400 96280 119.17 1191.3 13061 -11869 -11869 20.093 19.955 9.4119 2.8008e+05 2024-05-10 11:25:48,748 INFO [main.py:798]
{rank 0/64} MD step = 481500 step time: 00:00:00.395620 Performance: 35.466 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 11:25:56,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481500 96300 121.61 1632.2 13329 -11697 -11697 20.1 19.959 9.415 2.8015e+05 2024-05-10 11:26:33,293 INFO [main.py:798]
{rank 0/64} MD step = 481600 step time: 00:00:00.388549 Performance: 35.467 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 11:26:44,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481600 96320 119.79 1392.2 13129 -11737 -11737 20.104 19.961 9.4161 2.8019e+05 2024-05-10 11:27:23,551 INFO [main.py:798]
{rank 0/64} MD step = 481700 step time: 00:00:00.435718 Performance: 35.467 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 11:27:29,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481700 96340 120.74 1474.2 13233 -11759 -11759 20.107 19.964 9.4184 2.8022e+05 2024-05-10 11:28:07,654 INFO [main.py:798]
{rank 0/64} MD step = 481800 step time: 00:00:00.424262 Performance: 35.467 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:28:12,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481800 96360 120.5 1277 13207 -11930 -11930 20.112 19.966 9.4187 2.8026e+05 2024-05-10 11:28:46,529 INFO [main.py:798]
{rank 0/64} MD step = 481900 step time: 00:00:00.317628 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:29:07,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481900 96380 119.57 1052.2 13105 -12052 -12052 20.115 19.971 9.4198 2.803e+05 2024-05-10 11:29:43,991 INFO [main.py:798]
{rank 0/64} MD step = 482000 step time: 00:00:00.355441 Performance: 35.467 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:29:48,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482000 96400 118.94 1047.2 13036 -11989 -11989 20.119 19.975 9.4213 2.8035e+05 2024-05-10 11:30:29,170 INFO [main.py:798]
{rank 0/64} MD step = 482100 step time: 00:00:00.370090 Performance: 35.468 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:30:40,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482100 96420 118.54 908.57 12992 -12084 -12084 20.123 19.978 9.4229 2.8039e+05 2024-05-10 11:31:18,025 INFO [main.py:798]
{rank 0/64} MD step = 482200 step time: 00:00:00.344843 Performance: 35.468 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:31:25,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482200 96440 118.55 1067.8 12993 -11925 -11925 20.127 19.981 9.4245 2.8045e+05 2024-05-10 11:32:04,260 INFO [main.py:798]
{rank 0/64} MD step = 482300 step time: 00:00:00.367415 Performance: 35.468 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:32:10,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482300 96460 120.19 1215.4 13173 -11958 -11958 20.13 19.985 9.4259 2.8049e+05 2024-05-10 11:32:50,332 INFO [main.py:798]
{rank 0/64} MD step = 482400 step time: 00:00:00.381284 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:33:00,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482400 96480 121.32 1255.4 13297 -12041 -12041 20.132 19.99 9.4278 2.8052e+05 2024-05-10 11:33:38,012 INFO [main.py:798]
{rank 0/64} MD step = 482500 step time: 00:00:00.351996 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:33:43,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482500 96500 120.13 1166.6 13167 -12000 -12000 20.136 19.993 9.4283 2.806e+05 2024-05-10 11:34:23,564 INFO [main.py:798]
{rank 0/64} MD step = 482600 step time: 00:00:00.390929 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:34:32,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482600 96520 120.51 948.74 13209 -12260 -12260 20.141 19.997 9.4295 2.8067e+05 2024-05-10 11:35:16,254 INFO [main.py:798]
{rank 0/64} MD step = 482700 step time: 00:00:00.364779 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:35:26,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482700 96540 120.49 1261.2 13206 -11945 -11945 20.146 20.002 9.4302 2.807e+05 2024-05-10 11:36:04,501 INFO [main.py:798]
{rank 0/64} MD step = 482800 step time: 00:00:00.401910 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:36:10,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482800 96560 119.52 1179.5 13100 -11920 -11920 20.15 20.007 9.4312 2.8074e+05 2024-05-10 11:36:49,315 INFO [main.py:798]
{rank 0/64} MD step = 482900 step time: 00:00:00.372645 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:36:56,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482900 96580 117.13 855.39 12838 -11983 -11983 20.155 20.011 9.4332 2.8081e+05 2024-05-10 11:37:35,049 INFO [main.py:798]
{rank 0/64} MD step = 483000 step time: 00:00:00.389123 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:37:43,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483000 96600 120.32 1193.1 13187 -11994 -11994 20.159 20.017 9.4338 2.8086e+05 2024-05-10 11:38:20,313 INFO [main.py:798]
{rank 0/64} MD step = 483100 step time: 00:00:00.396942 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:38:32,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483100 96620 119.64 1223.9 13112 -11888 -11888 20.163 20.022 9.4344 2.8092e+05 2024-05-10 11:39:10,687 INFO [main.py:798]
{rank 0/64} MD step = 483200 step time: 00:00:00.369597 Performance: 35.470 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:39:17,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483200 96640 119.2 960.33 13065 -12104 -12104 20.168 20.026 9.4363 2.8096e+05 2024-05-10 11:39:55,038 INFO [main.py:798]
{rank 0/64} MD step = 483300 step time: 00:00:00.355290 Performance: 35.471 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:40:00,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483300 96660 119.7 1144.9 13120 -11975 -11975 20.171 20.032 9.4374 2.8102e+05 2024-05-10 11:40:41,117 INFO [main.py:798]
{rank 0/64} MD step = 483400 step time: 00:00:00.358275 Performance: 35.471 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:40:46,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483400 96680 119.07 1161.9 13050 -11888 -11888 20.174 20.036 9.4399 2.8106e+05 2024-05-10 11:41:24,629 INFO [main.py:798]
{rank 0/64} MD step = 483500 step time: 00:00:00.349459 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:41:34,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483500 96700 120.76 1247.8 13235 -11987 -11987 20.179 20.04 9.4436 2.811e+05 2024-05-10 11:42:12,419 INFO [main.py:798]
{rank 0/64} MD step = 483600 step time: 00:00:00.400411 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:42:21,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483600 96720 118.64 1078.6 13003 -11925 -11925 20.185 20.044 9.4453 2.8117e+05 2024-05-10 11:43:00,212 INFO [main.py:798]
{rank 0/64} MD step = 483700 step time: 00:00:00.384477 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:43:10,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483700 96740 121.06 1406.9 13268 -11861 -11861 20.188 20.047 9.4465 2.812e+05 2024-05-10 11:43:47,776 INFO [main.py:798]
{rank 0/64} MD step = 483800 step time: 00:00:00.350918 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:43:59,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483800 96760 120.25 1224.2 13180 -11956 -11956 20.194 20.05 9.4466 2.8126e+05 2024-05-10 11:44:36,367 INFO [main.py:798]
{rank 0/64} MD step = 483900 step time: 00:00:00.375486 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:44:47,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483900 96780 120.23 1303.2 13177 -11874 -11874 20.196 20.055 9.4495 2.8135e+05 2024-05-10 11:45:25,071 INFO [main.py:798]
{rank 0/64} MD step = 484000 step time: 00:00:00.406847 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:45:34,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484000 96800 120.95 1278.4 13256 -11977 -11977 20.201 20.059 9.4521 2.8139e+05 2024-05-10 11:46:14,773 INFO [main.py:798]
{rank 0/64} MD step = 484100 step time: 00:00:00.399303 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:46:22,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484100 96820 121.92 1472.4 13362 -11890 -11890 20.207 20.064 9.4537 2.8145e+05 2024-05-10 11:47:01,048 INFO [main.py:798]
{rank 0/64} MD step = 484200 step time: 00:00:00.374211 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:47:05,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484200 96840 121.94 1497.4 13365 -11868 -11868 20.213 20.069 9.4562 2.8151e+05 2024-05-10 11:47:44,849 INFO [main.py:798]
{rank 0/64} MD step = 484300 step time: 00:00:00.373112 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:47:52,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484300 96860 120.52 1305.2 13209 -11904 -11904 20.218 20.075 9.4613 2.8157e+05 2024-05-10 11:48:32,686 INFO [main.py:798]
{rank 0/64} MD step = 484400 step time: 00:00:00.405183 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:48:43,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484400 96880 120.61 1362.1 13219 -11857 -11857 20.221 20.08 9.4638 2.8161e+05 2024-05-10 11:49:20,595 INFO [main.py:798]
{rank 0/64} MD step = 484500 step time: 00:00:00.368453 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:49:29,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484500 96900 119.36 1193.3 13083 -11889 -11889 20.225 20.085 9.4664 2.8165e+05 2024-05-10 11:50:08,576 INFO [main.py:798]
{rank 0/64} MD step = 484600 step time: 00:00:00.385133 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:50:15,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484600 96920 118.87 1015 13029 -12014 -12014 20.227 20.09 9.4669 2.817e+05 2024-05-10 11:50:53,826 INFO [main.py:798]
{rank 0/64} MD step = 484700 step time: 00:00:00.336037 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:51:06,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484700 96940 119.17 909.31 13061 -12152 -12152 20.231 20.095 9.4672 2.8173e+05 2024-05-10 11:51:43,319 INFO [main.py:798]
{rank 0/64} MD step = 484800 step time: 00:00:00.412907 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:51:52,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484800 96960 119.69 1212.7 13118 -11905 -11905 20.235 20.098 9.4676 2.818e+05 2024-05-10 11:52:33,871 INFO [main.py:798]
{rank 0/64} MD step = 484900 step time: 00:00:00.420841 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:52:40,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484900 96980 120.93 1193.8 13254 -12060 -12060 20.239 20.1 9.4686 2.8186e+05 2024-05-10 11:53:18,594 INFO [main.py:798]
{rank 0/64} MD step = 485000 step time: 00:00:00.412412 Performance: 35.474 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:53:26,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485000 97000 119.17 903.3 13061 -12157 -12157 20.243 20.105 9.4695 2.8194e+05 2024-05-10 11:54:04,277 INFO [main.py:798]
{rank 0/64} MD step = 485100 step time: 00:00:00.411823 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:54:11,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485100 97020 119.78 881.21 13128 -12247 -12247 20.248 20.109 9.4709 2.8197e+05 2024-05-10 11:54:50,525 INFO [main.py:798]
{rank 0/64} MD step = 485200 step time: 00:00:00.369898 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:54:55,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485200 97040 120.41 1116.3 13197 -12081 -12081 20.254 20.113 9.4729 2.82e+05 2024-05-10 11:55:35,151 INFO [main.py:798]
{rank 0/64} MD step = 485300 step time: 00:00:00.415816 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:55:43,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485300 97060 120.35 1189.2 13190 -12001 -12001 20.258 20.119 9.4758 2.8208e+05 2024-05-10 11:56:22,629 INFO [main.py:798]
{rank 0/64} MD step = 485400 step time: 00:00:00.408531 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 11:56:29,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485400 97080 118.51 977.72 12989 -12011 -12011 20.261 20.121 9.477 2.8213e+05 2024-05-10 11:57:07,004 INFO [main.py:798]
{rank 0/64} MD step = 485500 step time: 00:00:00.391020 Performance: 35.477 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 11:57:14,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485500 97100 119.58 1220.6 13106 -11886 -11886 20.264 20.126 9.4789 2.8219e+05 2024-05-10 11:57:50,918 INFO [main.py:798]
{rank 0/64} MD step = 485600 step time: 00:00:00.348344 Performance: 35.477 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 11:57:58,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485600 97120 120.81 1234.3 13241 -12007 -12007 20.268 20.132 9.483 2.8225e+05 2024-05-10 11:58:37,596 INFO [main.py:798]
{rank 0/64} MD step = 485700 step time: 00:00:00.392974 Performance: 35.478 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 11:58:44,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485700 97140 120.98 1180.1 13259 -12079 -12079 20.273 20.136 9.4846 2.8224e+05 2024-05-10 11:59:22,608 INFO [main.py:798]
{rank 0/64} MD step = 485800 step time: 00:00:00.376037 Performance: 35.478 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 11:59:29,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485800 97160 122.55 1365.2 13432 -12067 -12067 20.278 20.14 9.4856 2.8234e+05 2024-05-10 12:00:07,728 INFO [main.py:798]
{rank 0/64} MD step = 485900 step time: 00:00:00.400544 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:00:17,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485900 97180 118.64 987.22 13003 -12015 -12015 20.283 20.145 9.4849 2.8235e+05 2024-05-10 12:00:57,116 INFO [main.py:798]
{rank 0/64} MD step = 486000 step time: 00:00:00.365848 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:01:07,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486000 97200 118.17 908.13 12951 -12043 -12043 20.286 20.148 9.4879 2.8244e+05 2024-05-10 12:01:44,073 INFO [main.py:798]
{rank 0/64} MD step = 486100 step time: 00:00:00.404939 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:01:50,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486100 97220 121.61 1201.3 13329 -12128 -12128 20.291 20.154 9.4917 2.8247e+05 2024-05-10 12:02:29,787 INFO [main.py:798]
{rank 0/64} MD step = 486200 step time: 00:00:00.422853 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:02:36,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486200 97240 119.78 1017.2 13128 -12110 -12110 20.294 20.158 9.4914 2.8253e+05 2024-05-10 12:03:13,563 INFO [main.py:798]
{rank 0/64} MD step = 486300 step time: 00:00:00.365424 Performance: 35.480 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:03:21,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486300 97260 122.56 1171.6 13432 -12261 -12261 20.296 20.163 9.4939 2.8253e+05 2024-05-10 12:03:59,893 INFO [main.py:798]
{rank 0/64} MD step = 486400 step time: 00:00:00.338826 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:04:11,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486400 97280 121.38 981.77 13304 -12322 -12322 20.301 20.165 9.4941 2.826e+05 2024-05-10 12:04:51,313 INFO [main.py:798]
{rank 0/64} MD step = 486500 step time: 00:00:00.365905 Performance: 35.480 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:04:56,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486500 97300 118.35 764.91 12971 -12206 -12206 20.307 20.168 9.496 2.8263e+05 2024-05-10 12:05:32,942 INFO [main.py:798]
{rank 0/64} MD step = 486600 step time: 00:00:00.381143 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:05:38,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486600 97320 120.2 635.68 13174 -12538 -12538 20.311 20.173 9.4993 2.8269e+05 2024-05-10 12:06:16,423 INFO [main.py:798]
{rank 0/64} MD step = 486700 step time: 00:00:00.365717 Performance: 35.482 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:06:23,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486700 97340 120.7 892.43 13229 -12337 -12337 20.314 20.175 9.5003 2.8277e+05 2024-05-10 12:07:00,382 INFO [main.py:798]
{rank 0/64} MD step = 486800 step time: 00:00:00.355234 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:07:08,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486800 97360 120.62 897.5 13220 -12323 -12323 20.317 20.184 9.502 2.8282e+05 2024-05-10 12:07:45,436 INFO [main.py:798]
{rank 0/64} MD step = 486900 step time: 00:00:00.353768 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:07:57,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486900 97380 119.17 874.19 13061 -12187 -12187 20.322 20.188 9.5038 2.8289e+05 2024-05-10 12:08:38,471 INFO [main.py:798]
{rank 0/64} MD step = 487000 step time: 00:00:00.388368 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:08:45,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487000 97400 120.4 949.38 13196 -12247 -12247 20.326 20.193 9.5065 2.8292e+05 2024-05-10 12:09:20,333 INFO [main.py:798]
{rank 0/64} MD step = 487100 step time: 00:00:00.386933 Performance: 35.484 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:09:28,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487100 97420 120.19 856.51 13173 -12316 -12316 20.332 20.196 9.5086 2.8298e+05 2024-05-10 12:10:06,444 INFO [main.py:798]
{rank 0/64} MD step = 487200 step time: 00:00:00.374219 Performance: 35.484 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 12:10:14,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487200 97440 120.27 756.6 13181 -12425 -12425 20.337 20.2 9.5095 2.83e+05 2024-05-10 12:10:51,960 INFO [main.py:798]
{rank 0/64} MD step = 487300 step time: 00:00:00.337985 Performance: 35.484 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:10:59,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487300 97460 120.05 748.47 13157 -12409 -12409 20.341 20.204 9.5106 2.8307e+05 2024-05-10 12:11:36,721 INFO [main.py:798]
{rank 0/64} MD step = 487400 step time: 00:00:00.365262 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:11:48,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487400 97480 122.16 1145.8 13389 -12243 -12243 20.343 20.207 9.5136 2.8314e+05 2024-05-10 12:12:27,541 INFO [main.py:798]
{rank 0/64} MD step = 487500 step time: 00:00:00.367048 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:12:35,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487500 97500 119.41 910.33 13088 -12178 -12178 20.346 20.212 9.517 2.8318e+05 2024-05-10 12:13:11,945 INFO [main.py:798]
{rank 0/64} MD step = 487600 step time: 00:00:00.369285 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:13:21,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487600 97520 118.81 994.07 13021 -12027 -12027 20.351 20.215 9.5191 2.8321e+05 2024-05-10 12:14:00,813 INFO [main.py:798]
{rank 0/64} MD step = 487700 step time: 00:00:00.384636 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:14:07,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487700 97540 118.05 733.22 12938 -12205 -12205 20.355 20.219 9.5206 2.8325e+05 2024-05-10 12:14:44,578 INFO [main.py:798]
{rank 0/64} MD step = 487800 step time: 00:00:00.409107 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:14:56,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487800 97560 119.26 1034 13071 -12037 -12037 20.359 20.222 9.5218 2.8332e+05 2024-05-10 12:15:36,253 INFO [main.py:798]
{rank 0/64} MD step = 487900 step time: 00:00:00.380071 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:15:53,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487900 97580 117.75 856.08 12905 -12049 -12049 20.362 20.225 9.5214 2.8339e+05 2024-05-10 12:16:31,826 INFO [main.py:798]
{rank 0/64} MD step = 488000 step time: 00:00:00.402145 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:16:41,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488000 97600 119.33 893.77 13078 -12185 -12185 20.364 20.23 9.524 2.8341e+05 2024-05-10 12:17:18,692 INFO [main.py:798]
{rank 0/64} MD step = 488100 step time: 00:00:00.377973 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:17:27,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488100 97620 119.13 869.39 13056 -12187 -12187 20.369 20.231 9.5233 2.8345e+05 2024-05-10 12:18:03,358 INFO [main.py:798]
{rank 0/64} MD step = 488200 step time: 00:00:00.390440 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:18:10,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488200 97640 119.37 891.38 13083 -12192 -12192 20.374 20.235 9.522 2.8355e+05 2024-05-10 12:18:47,047 INFO [main.py:798]
{rank 0/64} MD step = 488300 step time: 00:00:00.364258 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:18:53,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488300 97660 117.69 910.75 12899 -11988 -11988 20.379 20.241 9.5239 2.8359e+05 2024-05-10 12:19:30,447 INFO [main.py:798]
{rank 0/64} MD step = 488400 step time: 00:00:00.377090 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:19:37,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488400 97680 118.01 884.35 12934 -12049 -12049 20.383 20.245 9.5264 2.8364e+05 2024-05-10 12:20:15,046 INFO [main.py:798]
{rank 0/64} MD step = 488500 step time: 00:00:00.356158 Performance: 35.488 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:20:23,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488500 97700 119.92 1212.3 13144 -11931 -11931 20.385 20.248 9.5273 2.837e+05 2024-05-10 12:21:00,191 INFO [main.py:798]
{rank 0/64} MD step = 488600 step time: 00:00:00.404584 Performance: 35.488 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:21:05,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488600 97720 118.25 871.58 12960 -12088 -12088 20.388 20.25 9.5296 2.8373e+05 2024-05-10 12:21:43,883 INFO [main.py:798]
{rank 0/64} MD step = 488700 step time: 00:00:00.418365 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:21:50,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488700 97740 119.61 965.64 13109 -12143 -12143 20.393 20.255 9.5307 2.8378e+05 2024-05-10 12:22:28,326 INFO [main.py:798]
{rank 0/64} MD step = 488800 step time: 00:00:00.375136 Performance: 35.490 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:22:32,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488800 97760 120.56 1084.3 13214 -12130 -12130 20.396 20.258 9.5336 2.8384e+05 2024-05-10 12:23:11,587 INFO [main.py:798]
{rank 0/64} MD step = 488900 step time: 00:00:00.392960 Performance: 35.490 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:23:20,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488900 97780 119.44 905.16 13091 -12185 -12185 20.4 20.261 9.5355 2.8387e+05 2024-05-10 12:23:57,778 INFO [main.py:798]
{rank 0/64} MD step = 489000 step time: 00:00:00.379400 Performance: 35.491 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:24:06,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489000 97800 120.35 914.05 13191 -12276 -12276 20.406 20.263 9.5347 2.839e+05 2024-05-10 12:24:43,681 INFO [main.py:798]
{rank 0/64} MD step = 489100 step time: 00:00:00.389503 Performance: 35.491 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:24:52,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489100 97820 119.63 895.5 13112 -12216 -12216 20.41 20.266 9.5344 2.8398e+05 2024-05-10 12:25:29,121 INFO [main.py:798]
{rank 0/64} MD step = 489200 step time: 00:00:00.387808 Performance: 35.492 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:25:33,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489200 97840 119.45 1193.4 13092 -11899 -11899 20.415 20.272 9.5355 2.8404e+05 2024-05-10 12:26:13,680 INFO [main.py:798]
{rank 0/64} MD step = 489300 step time: 00:00:00.389475 Performance: 35.492 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:26:28,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489300 97860 120.27 1143.4 13182 -12038 -12038 20.421 20.277 9.5367 2.8408e+05 2024-05-10 12:27:02,755 INFO [main.py:798]
{rank 0/64} MD step = 489400 step time: 00:00:00.332560 Performance: 35.492 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:27:09,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489400 97880 121.64 1087 13332 -12245 -12245 20.426 20.282 9.5382 2.8417e+05 2024-05-10 12:27:46,873 INFO [main.py:798]
{rank 0/64} MD step = 489500 step time: 00:00:00.369183 Performance: 35.493 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:27:52,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489500 97900 119.4 801.62 13086 -12285 -12285 20.428 20.288 9.5393 2.8418e+05 2024-05-10 12:28:29,356 INFO [main.py:798]
{rank 0/64} MD step = 489600 step time: 00:00:00.384671 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:28:35,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489600 97920 119.76 978.73 13125 -12147 -12147 20.432 20.29 9.5427 2.8423e+05 2024-05-10 12:29:13,057 INFO [main.py:798]
{rank 0/64} MD step = 489700 step time: 00:00:00.374046 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:29:27,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489700 97940 121.61 1277.2 13329 -12052 -12052 20.435 20.295 9.5433 2.843e+05 2024-05-10 12:30:05,947 INFO [main.py:798]
{rank 0/64} MD step = 489800 step time: 00:00:00.398907 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:30:11,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489800 97960 119.72 945.41 13121 -12176 -12176 20.44 20.297 9.5456 2.8437e+05 2024-05-10 12:30:50,244 INFO [main.py:798]
{rank 0/64} MD step = 489900 step time: 00:00:00.378136 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:30:59,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489900 97980 119.89 1070 13140 -12070 -12070 20.446 20.3 9.5478 2.8443e+05 2024-05-10 12:31:37,532 INFO [main.py:798]
{rank 0/64} MD step = 490000 step time: 00:00:00.345914 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:31:46,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490000 98000 119 931.97 13042 -12110 -12110 20.45 20.306 9.5517 2.8448e+05 2024-05-10 12:32:25,674 INFO [main.py:798]
{rank 0/64} MD step = 490100 step time: 00:00:00.349797 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:32:32,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490100 98020 119.65 989.48 13114 -12124 -12124 20.455 20.31 9.5517 2.8453e+05 2024-05-10 12:33:09,824 INFO [main.py:798]
{rank 0/64} MD step = 490200 step time: 00:00:00.350704 Performance: 35.496 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:33:14,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490200 98040 119.77 1115.6 13127 -12011 -12011 20.46 20.315 9.5542 2.8458e+05 2024-05-10 12:33:52,811 INFO [main.py:798]
{rank 0/64} MD step = 490300 step time: 00:00:00.346135 Performance: 35.496 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:34:03,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490300 98060 122.56 1386.7 13432 -12046 -12046 20.463 20.32 9.556 2.8462e+05 2024-05-10 12:34:40,447 INFO [main.py:798]
{rank 0/64} MD step = 490400 step time: 00:00:00.379921 Performance: 35.497 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:34:45,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490400 98080 118.57 894.82 12995 -12101 -12101 20.467 20.321 9.5591 2.8471e+05 2024-05-10 12:35:24,085 INFO [main.py:798]
{rank 0/64} MD step = 490500 step time: 00:00:00.356496 Performance: 35.497 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:35:32,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490500 98100 120.1 861.32 13163 -12302 -12302 20.472 20.327 9.5617 2.8471e+05 2024-05-10 12:36:10,935 INFO [main.py:798]
{rank 0/64} MD step = 490600 step time: 00:00:00.428104 Performance: 35.498 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:36:20,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490600 98120 120.9 940.05 13250 -12310 -12310 20.476 20.332 9.5641 2.8474e+05 2024-05-10 12:36:56,644 INFO [main.py:798]
{rank 0/64} MD step = 490700 step time: 00:00:00.408044 Performance: 35.498 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:37:03,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490700 98140 119.72 921.15 13121 -12200 -12200 20.481 20.339 9.5672 2.8485e+05 2024-05-10 12:37:42,075 INFO [main.py:798]
{rank 0/64} MD step = 490800 step time: 00:00:00.377817 Performance: 35.498 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:37:48,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490800 98160 119.57 888.68 13105 -12216 -12216 20.486 20.343 9.5692 2.8489e+05 2024-05-10 12:38:26,634 INFO [main.py:798]
{rank 0/64} MD step = 490900 step time: 00:00:00.382708 Performance: 35.499 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:38:33,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490900 98180 120.47 936.34 13203 -12267 -12267 20.489 20.348 9.5707 2.8493e+05 2024-05-10 12:39:10,765 INFO [main.py:798]
{rank 0/64} MD step = 491000 step time: 00:00:00.343544 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:39:21,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491000 98200 119.98 1115 13150 -12035 -12035 20.492 20.354 9.5708 2.8497e+05 2024-05-10 12:39:58,899 INFO [main.py:798]
{rank 0/64} MD step = 491100 step time: 00:00:00.383713 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:40:08,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491100 98220 119.44 896.25 13091 -12195 -12195 20.497 20.359 9.5743 2.8505e+05 2024-05-10 12:40:45,406 INFO [main.py:798]
{rank 0/64} MD step = 491200 step time: 00:00:00.384303 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:40:55,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491200 98240 120.3 1021.9 13185 -12163 -12163 20.499 20.364 9.5777 2.851e+05 2024-05-10 12:41:33,598 INFO [main.py:798]
{rank 0/64} MD step = 491300 step time: 00:00:00.376011 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:41:42,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491300 98260 120.47 1142.1 13204 -12062 -12062 20.502 20.369 9.5774 2.8516e+05 2024-05-10 12:42:18,820 INFO [main.py:798]
{rank 0/64} MD step = 491400 step time: 00:00:00.331166 Performance: 35.501 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:42:31,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491400 98280 121.4 1241.1 13305 -12064 -12064 20.508 20.372 9.5779 2.8521e+05 2024-05-10 12:43:08,622 INFO [main.py:798]
{rank 0/64} MD step = 491500 step time: 00:00:00.373591 Performance: 35.501 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:43:16,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491500 98300 118.63 772.14 13002 -12230 -12230 20.512 20.376 9.5786 2.8523e+05 2024-05-10 12:43:57,605 INFO [main.py:798]
{rank 0/64} MD step = 491600 step time: 00:00:00.388604 Performance: 35.501 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:44:04,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491600 98320 120.05 993.67 13158 -12164 -12164 20.516 20.381 9.581 2.853e+05 2024-05-10 12:44:41,531 INFO [main.py:798]
{rank 0/64} MD step = 491700 step time: 00:00:00.378693 Performance: 35.501 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 12:44:47,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491700 98340 120.79 949.48 13238 -12289 -12289 20.523 20.385 9.5829 2.8537e+05 2024-05-10 12:45:25,687 INFO [main.py:798]
{rank 0/64} MD step = 491800 step time: 00:00:00.437043 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:45:33,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491800 98360 120.28 869 13183 -12314 -12314 20.529 20.388 9.5839 2.8541e+05 2024-05-10 12:46:12,558 INFO [main.py:798]
{rank 0/64} MD step = 491900 step time: 00:00:00.379010 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:46:20,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491900 98380 121.99 1227 13370 -12143 -12143 20.531 20.393 9.5867 2.8549e+05 2024-05-10 12:46:57,160 INFO [main.py:798]
{rank 0/64} MD step = 492000 step time: 00:00:00.390256 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:47:06,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492000 98400 118.69 836.39 13009 -12172 -12172 20.534 20.399 9.5902 2.8554e+05 2024-05-10 12:47:43,563 INFO [main.py:798]
{rank 0/64} MD step = 492100 step time: 00:00:00.380848 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:47:50,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492100 98420 121.37 1061.5 13302 -12240 -12240 20.538 20.404 9.5932 2.8563e+05 2024-05-10 12:48:27,994 INFO [main.py:798]
{rank 0/64} MD step = 492200 step time: 00:00:00.404636 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:48:35,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492200 98440 120.27 1031.3 13182 -12151 -12151 20.541 20.41 9.595 2.8571e+05 2024-05-10 12:49:13,573 INFO [main.py:798]
{rank 0/64} MD step = 492300 step time: 00:00:00.399104 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:49:20,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492300 98460 120.5 879.02 13207 -12328 -12328 20.544 20.414 9.597 2.8573e+05 2024-05-10 12:49:57,646 INFO [main.py:798]
{rank 0/64} MD step = 492400 step time: 00:00:00.379290 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:50:04,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492400 98480 120.48 954.11 13205 -12250 -12250 20.548 20.418 9.5976 2.858e+05 2024-05-10 12:50:43,001 INFO [main.py:798]
{rank 0/64} MD step = 492500 step time: 00:00:00.340976 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:50:49,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492500 98500 121.17 1120 13280 -12161 -12161 20.552 20.425 9.5984 2.8582e+05 2024-05-10 12:51:26,275 INFO [main.py:798]
{rank 0/64} MD step = 492600 step time: 00:00:00.335229 Performance: 35.506 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:51:33,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492600 98520 119.61 1005.2 13109 -12104 -12104 20.555 20.43 9.5985 2.8589e+05 2024-05-10 12:52:10,211 INFO [main.py:798]
{rank 0/64} MD step = 492700 step time: 00:00:00.330313 Performance: 35.507 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:52:17,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492700 98540 119.64 931.64 13112 -12181 -12181 20.559 20.433 9.5987 2.8595e+05 2024-05-10 12:52:56,005 INFO [main.py:798]
{rank 0/64} MD step = 492800 step time: 00:00:00.334946 Performance: 35.507 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:53:01,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492800 98560 119.68 949.72 13117 -12167 -12167 20.563 20.439 9.5986 2.86e+05 2024-05-10 12:53:39,098 INFO [main.py:798]
{rank 0/64} MD step = 492900 step time: 00:00:00.342387 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:53:45,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492900 98580 118.22 669.48 12957 -12288 -12288 20.569 20.444 9.6012 2.8606e+05 2024-05-10 12:54:22,613 INFO [main.py:798]
{rank 0/64} MD step = 493000 step time: 00:00:00.381910 Performance: 35.509 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:54:28,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493000 98600 120.9 1155.1 13250 -12095 -12095 20.574 20.45 9.6046 2.8611e+05 2024-05-10 12:55:08,297 INFO [main.py:798]
{rank 0/64} MD step = 493100 step time: 00:00:00.377804 Performance: 35.509 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:55:14,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493100 98620 120.58 1011.4 13215 -12204 -12204 20.577 20.455 9.6079 2.8616e+05 2024-05-10 12:55:52,997 INFO [main.py:798]
{rank 0/64} MD step = 493200 step time: 00:00:00.336549 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:55:59,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493200 98640 121.47 1195.1 13313 -12118 -12118 20.582 20.46 9.6088 2.862e+05 2024-05-10 12:56:39,121 INFO [main.py:798]
{rank 0/64} MD step = 493300 step time: 00:00:00.369475 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:56:45,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493300 98660 117.79 639.4 12910 -12271 -12271 20.586 20.463 9.6112 2.8625e+05 2024-05-10 12:57:23,253 INFO [main.py:798]
{rank 0/64} MD step = 493400 step time: 00:00:00.341673 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:57:30,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493400 98680 120.15 830.1 13168 -12338 -12338 20.59 20.469 9.6133 2.8632e+05 2024-05-10 12:58:09,254 INFO [main.py:798]
{rank 0/64} MD step = 493500 step time: 00:00:00.390005 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:58:15,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493500 98700 119.53 617.57 13100 -12483 -12483 20.595 20.473 9.6151 2.8639e+05 2024-05-10 12:58:52,282 INFO [main.py:798]
{rank 0/64} MD step = 493600 step time: 00:00:00.336739 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:58:57,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493600 98720 119.42 834.39 13089 -12254 -12254 20.597 20.479 9.6162 2.8643e+05 2024-05-10 12:59:34,146 INFO [main.py:798]
{rank 0/64} MD step = 493700 step time: 00:00:00.364060 Performance: 35.513 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 12:59:41,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493700 98740 119.22 725.79 13066 -12341 -12341 20.602 20.484 9.6191 2.8646e+05 2024-05-10 13:00:19,987 INFO [main.py:798]
{rank 0/64} MD step = 493800 step time: 00:00:00.368186 Performance: 35.514 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 13:00:24,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493800 98760 120.05 861.84 13157 -12295 -12295 20.605 20.488 9.6203 2.8655e+05 2024-05-10 13:01:02,473 INFO [main.py:798]
{rank 0/64} MD step = 493900 step time: 00:00:00.350821 Performance: 35.515 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 13:01:14,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493900 98780 120.33 968.5 13188 -12220 -12220 20.61 20.49 9.6234 2.8663e+05 2024-05-10 13:01:53,298 INFO [main.py:798]
{rank 0/64} MD step = 494000 step time: 00:00:00.342792 Performance: 35.514 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 13:02:00,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494000 98800 119.52 741.86 13099 -12357 -12357 20.614 20.495 9.6248 2.8669e+05 2024-05-10 13:02:36,379 INFO [main.py:798]
{rank 0/64} MD step = 494100 step time: 00:00:00.340946 Performance: 35.515 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 13:02:43,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494100 98820 119.46 685.03 13093 -12408 -12408 20.615 20.498 9.6275 2.8674e+05 2024-05-10 13:03:19,173 INFO [main.py:798]
{rank 0/64} MD step = 494200 step time: 00:00:00.332952 Performance: 35.516 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 13:03:28,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494200 98840 121.04 821.75 13266 -12444 -12444 20.619 20.503 9.6307 2.868e+05 2024-05-10 13:04:05,075 INFO [main.py:798]
{rank 0/64} MD step = 494300 step time: 00:00:00.332956 Performance: 35.516 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 13:04:12,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494300 98860 119.36 640.94 13082 -12441 -12441 20.622 20.508 9.632 2.8688e+05 2024-05-10 13:04:47,804 INFO [main.py:798]
{rank 0/64} MD step = 494400 step time: 00:00:00.333873 Performance: 35.517 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 13:04:54,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494400 98880 120.47 804.22 13204 -12399 -12399 20.628 20.512 9.633 2.8691e+05 2024-05-10 13:05:30,834 INFO [main.py:798]
{rank 0/64} MD step = 494500 step time: 00:00:00.344303 Performance: 35.518 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 13:05:37,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494500 98900 120.52 833.33 13209 -12375 -12375 20.633 20.518 9.6351 2.8698e+05 2024-05-10 13:06:13,680 INFO [main.py:798]
{rank 0/64} MD step = 494600 step time: 00:00:00.349558 Performance: 35.519 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 13:06:20,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494600 98920 120.9 976.72 13251 -12274 -12274 20.635 20.522 9.6369 2.8701e+05 2024-05-10 13:06:56,827 INFO [main.py:798]
{rank 0/64} MD step = 494700 step time: 00:00:00.380811 Performance: 35.520 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:07:04,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494700 98940 118.11 668.19 12945 -12277 -12277 20.637 20.526 9.6396 2.8709e+05 2024-05-10 13:07:40,835 INFO [main.py:798]
{rank 0/64} MD step = 494800 step time: 00:00:00.364799 Performance: 35.520 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:07:55,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494800 98960 119 716.04 13042 -12326 -12326 20.642 20.53 9.6403 2.8711e+05 2024-05-10 13:08:32,792 INFO [main.py:798]
{rank 0/64} MD step = 494900 step time: 00:00:00.379464 Performance: 35.520 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:08:47,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494900 98980 118.7 622.37 13010 -12387 -12387 20.644 20.534 9.6416 2.8719e+05 2024-05-10 13:09:26,412 INFO [main.py:798]
{rank 0/64} MD step = 495000 step time: 00:00:00.386535 Performance: 35.519 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:09:32,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495000 99000 118.72 738.9 13012 -12273 -12273 20.648 20.537 9.6463 2.8723e+05 2024-05-10 13:10:08,341 INFO [main.py:798]
{rank 0/64} MD step = 495100 step time: 00:00:00.377500 Performance: 35.520 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:10:19,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495100 99020 119.68 932.29 13117 -12185 -12185 20.65 20.542 9.6505 2.8727e+05 2024-05-10 13:10:56,240 INFO [main.py:798]
{rank 0/64} MD step = 495200 step time: 00:00:00.368954 Performance: 35.520 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:11:02,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495200 99040 120.17 866.4 13171 -12305 -12305 20.652 20.545 9.6519 2.8735e+05 2024-05-10 13:11:36,276 INFO [main.py:798]
{rank 0/64} MD step = 495300 step time: 00:00:00.320848 Performance: 35.522 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:11:48,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495300 99060 119.53 855.61 13101 -12245 -12245 20.657 20.549 9.6534 2.8738e+05 2024-05-10 13:12:23,890 INFO [main.py:798]
{rank 0/64} MD step = 495400 step time: 00:00:00.343104 Performance: 35.522 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:12:38,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495400 99080 121.02 1090.1 13263 -12173 -12173 20.661 20.554 9.6551 2.8745e+05 2024-05-10 13:13:15,234 INFO [main.py:798]
{rank 0/64} MD step = 495500 step time: 00:00:00.362847 Performance: 35.521 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:13:23,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495500 99100 119.99 967.67 13152 -12184 -12184 20.664 20.559 9.6567 2.8747e+05 2024-05-10 13:13:58,965 INFO [main.py:798]
{rank 0/64} MD step = 495600 step time: 00:00:00.369422 Performance: 35.522 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:14:06,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495600 99120 120.57 708.48 13215 -12507 -12507 20.667 20.564 9.6581 2.8748e+05 2024-05-10 13:14:42,493 INFO [main.py:798]
{rank 0/64} MD step = 495700 step time: 00:00:00.352064 Performance: 35.523 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:14:51,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495700 99140 120.21 668.92 13175 -12506 -12506 20.672 20.567 9.6612 2.8754e+05 2024-05-10 13:15:28,185 INFO [main.py:798]
{rank 0/64} MD step = 495800 step time: 00:00:00.341696 Performance: 35.523 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:15:31,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495800 99160 121.62 891.63 13329 -12438 -12438 20.678 20.573 9.6644 2.8759e+05 2024-05-10 13:16:09,625 INFO [main.py:798]
{rank 0/64} MD step = 495900 step time: 00:00:00.347395 Performance: 35.524 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:16:16,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495900 99180 121.33 808.44 13298 -12489 -12489 20.684 20.578 9.6672 2.8768e+05 2024-05-10 13:16:53,116 INFO [main.py:798]
{rank 0/64} MD step = 496000 step time: 00:00:00.370976 Performance: 35.525 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:17:01,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496000 99200 120.9 825.91 13251 -12425 -12425 20.687 20.583 9.6682 2.8773e+05 2024-05-10 13:17:36,498 INFO [main.py:798]
{rank 0/64} MD step = 496100 step time: 00:00:00.374827 Performance: 35.526 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:17:43,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496100 99220 119.95 757.12 13147 -12390 -12390 20.693 20.586 9.6698 2.8781e+05 2024-05-10 13:18:19,699 INFO [main.py:798]
{rank 0/64} MD step = 496200 step time: 00:00:00.381535 Performance: 35.527 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:18:29,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496200 99240 120.56 581.87 13214 -12632 -12632 20.696 20.588 9.674 2.8785e+05 2024-05-10 13:19:04,650 INFO [main.py:798]
{rank 0/64} MD step = 496300 step time: 00:00:00.333626 Performance: 35.527 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:19:12,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496300 99260 118.61 622.27 12999 -12377 -12377 20.702 20.591 9.6782 2.8792e+05 2024-05-10 13:19:46,054 INFO [main.py:798]
{rank 0/64} MD step = 496400 step time: 00:00:00.332187 Performance: 35.528 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:19:54,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496400 99280 119.58 547.13 13106 -12559 -12559 20.707 20.596 9.6795 2.8798e+05 2024-05-10 13:20:30,437 INFO [main.py:798]
{rank 0/64} MD step = 496500 step time: 00:00:00.354544 Performance: 35.529 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 13:20:40,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496500 99300 119.27 589.1 13072 -12483 -12483 20.71 20.6 9.6825 2.8807e+05 2024-05-10 13:21:15,283 INFO [main.py:798]
{rank 0/64} MD step = 496600 step time: 00:00:00.344458 Performance: 35.529 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 13:21:23,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496600 99320 120.47 684.93 13204 -12519 -12519 20.716 20.605 9.6856 2.8814e+05 2024-05-10 13:21:57,038 INFO [main.py:798]
{rank 0/64} MD step = 496700 step time: 00:00:00.364770 Performance: 35.530 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 13:22:03,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496700 99340 119.27 715.17 13072 -12357 -12357 20.721 20.608 9.6866 2.882e+05 2024-05-10 13:22:38,956 INFO [main.py:798]
{rank 0/64} MD step = 496800 step time: 00:00:00.360040 Performance: 35.531 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 13:22:45,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496800 99360 121.42 846.95 13308 -12461 -12461 20.725 20.612 9.6882 2.8826e+05 2024-05-10 13:23:19,564 INFO [main.py:798]
{rank 0/64} MD step = 496900 step time: 00:00:00.341505 Performance: 35.533 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 13:23:25,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496900 99380 118.94 611.06 13036 -12425 -12425 20.727 20.615 9.6905 2.8834e+05 2024-05-10 13:24:01,357 INFO [main.py:798]
{rank 0/64} MD step = 497000 step time: 00:00:00.357391 Performance: 35.534 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 13:24:10,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497000 99400 120.59 741.72 13216 -12475 -12475 20.732 20.618 9.6921 2.884e+05 2024-05-10 13:24:44,226 INFO [main.py:798]
{rank 0/64} MD step = 497100 step time: 00:00:00.322275 Performance: 35.534 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 13:24:51,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497100 99420 119.81 679.14 13132 -12453 -12453 20.737 20.62 9.6931 2.8848e+05 2024-05-10 13:25:25,096 INFO [main.py:798]
{rank 0/64} MD step = 497200 step time: 00:00:00.348442 Performance: 35.536 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 13:25:31,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497200 99440 120.34 798.39 13189 -12391 -12391 20.744 20.624 9.6949 2.8853e+05 2024-05-10 13:26:07,868 INFO [main.py:798]
{rank 0/64} MD step = 497300 step time: 00:00:00.332927 Performance: 35.536 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:26:16,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497300 99460 119.01 482.49 13044 -12562 -12562 20.748 20.627 9.6986 2.8861e+05 2024-05-10 13:26:50,313 INFO [main.py:798]
{rank 0/64} MD step = 497400 step time: 00:00:00.339321 Performance: 35.537 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:26:56,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497400 99480 120.55 791.93 13212 -12421 -12421 20.753 20.63 9.701 2.8865e+05 2024-05-10 13:27:34,025 INFO [main.py:798]
{rank 0/64} MD step = 497500 step time: 00:00:00.341599 Performance: 35.538 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:27:44,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497500 99500 123.33 1096.4 13517 -12421 -12421 20.756 20.633 9.7022 2.8869e+05 2024-05-10 13:28:18,758 INFO [main.py:798]
{rank 0/64} MD step = 497600 step time: 00:00:00.325234 Performance: 35.539 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:28:26,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497600 99520 118.76 696.45 13017 -12320 -12320 20.76 20.637 9.704 2.8876e+05 2024-05-10 13:29:00,643 INFO [main.py:798]
{rank 0/64} MD step = 497700 step time: 00:00:00.350338 Performance: 35.540 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:29:07,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497700 99540 120.58 891.37 13215 -12324 -12324 20.764 20.639 9.7058 2.8883e+05 2024-05-10 13:29:43,850 INFO [main.py:798]
{rank 0/64} MD step = 497800 step time: 00:00:00.340489 Performance: 35.540 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:29:59,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497800 99560 117.44 557.05 12871 -12314 -12314 20.768 20.641 9.7068 2.8888e+05 2024-05-10 13:30:32,555 INFO [main.py:798]
{rank 0/64} MD step = 497900 step time: 00:00:00.333730 Performance: 35.540 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:30:37,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497900 99580 121.41 988.83 13307 -12318 -12318 20.771 20.646 9.7093 2.8894e+05 2024-05-10 13:31:14,373 INFO [main.py:798]
{rank 0/64} MD step = 498000 step time: 00:00:00.387160 Performance: 35.541 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:31:21,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498000 99600 120.55 774.27 13212 -12438 -12438 20.776 20.651 9.7124 2.8896e+05 2024-05-10 13:31:55,069 INFO [main.py:798]
{rank 0/64} MD step = 498100 step time: 00:00:00.332473 Performance: 35.543 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:32:01,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498100 99620 120.53 854.69 13210 -12355 -12355 20.779 20.654 9.7154 2.8904e+05 2024-05-10 13:32:34,941 INFO [main.py:798]
{rank 0/64} MD step = 498200 step time: 00:00:00.339342 Performance: 35.544 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:32:41,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498200 99640 119.33 675.01 13079 -12404 -12404 20.784 20.659 9.7173 2.8905e+05 2024-05-10 13:33:16,170 INFO [main.py:798]
{rank 0/64} MD step = 498300 step time: 00:00:00.338427 Performance: 35.545 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:33:24,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498300 99660 121.09 1150.1 13271 -12121 -12121 20.789 20.665 9.718 2.8914e+05 2024-05-10 13:33:57,931 INFO [main.py:798]
{rank 0/64} MD step = 498400 step time: 00:00:00.328580 Performance: 35.546 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:34:03,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498400 99680 118.56 652.82 12995 -12342 -12342 20.791 20.669 9.7202 2.8917e+05 2024-05-10 13:34:38,332 INFO [main.py:798]
{rank 0/64} MD step = 498500 step time: 00:00:00.322487 Performance: 35.547 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:34:44,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498500 99700 119.4 763.69 13086 -12322 -12322 20.797 20.672 9.7237 2.8923e+05 2024-05-10 13:35:21,394 INFO [main.py:798]
{rank 0/64} MD step = 498600 step time: 00:00:00.335769 Performance: 35.548 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:35:26,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498600 99720 120 785 13153 -12368 -12368 20.801 20.678 9.726 2.8926e+05 2024-05-10 13:36:01,467 INFO [main.py:798]
{rank 0/64} MD step = 498700 step time: 00:00:00.318321 Performance: 35.549 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:36:09,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498700 99740 120.02 732.18 13154 -12422 -12422 20.805 20.683 9.7284 2.8931e+05 2024-05-10 13:36:42,861 INFO [main.py:798]
{rank 0/64} MD step = 498800 step time: 00:00:00.347557 Performance: 35.550 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:37:10,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498800 99760 119.9 671.66 13141 -12469 -12469 20.809 20.687 9.7303 2.8938e+05 2024-05-10 13:37:43,934 INFO [main.py:798]
{rank 0/64} MD step = 498900 step time: 00:00:00.348005 Performance: 35.548 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:37:58,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498900 99780 118.49 699.26 12987 -12288 -12288 20.814 20.69 9.7325 2.8945e+05 2024-05-10 13:38:32,980 INFO [main.py:798]
{rank 0/64} MD step = 499000 step time: 00:00:00.348609 Performance: 35.548 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:38:42,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499000 99800 120.42 891.83 13198 -12306 -12306 20.817 20.694 9.7343 2.8947e+05 2024-05-10 13:39:18,721 INFO [main.py:798]
{rank 0/64} MD step = 499100 step time: 00:00:00.341034 Performance: 35.549 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:39:27,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499100 99820 120.36 925.49 13192 -12266 -12266 20.821 20.698 9.7375 2.8953e+05 2024-05-10 13:40:01,657 INFO [main.py:798]
{rank 0/64} MD step = 499200 step time: 00:00:00.357355 Performance: 35.550 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:40:10,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499200 99840 118.79 786.26 13019 -12233 -12233 20.824 20.703 9.7391 2.8961e+05 2024-05-10 13:40:44,962 INFO [main.py:798]
{rank 0/64} MD step = 499300 step time: 00:00:00.351691 Performance: 35.550 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:40:55,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499300 99860 118.8 775.41 13020 -12245 -12245 20.829 20.708 9.741 2.8964e+05 2024-05-10 13:41:29,365 INFO [main.py:798]
{rank 0/64} MD step = 499400 step time: 00:00:00.330313 Performance: 35.551 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:41:36,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499400 99880 119.28 897.62 13073 -12176 -12176 20.833 20.711 9.7439 2.8967e+05 2024-05-10 13:42:10,668 INFO [main.py:798]
{rank 0/64} MD step = 499500 step time: 00:00:00.333713 Performance: 35.552 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:42:17,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499500 99900 120.14 937.86 13167 -12229 -12229 20.837 20.715 9.7461 2.8973e+05 2024-05-10 13:42:51,515 INFO [main.py:798]
{rank 0/64} MD step = 499600 step time: 00:00:00.340628 Performance: 35.553 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 13:42:58,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499600 99920 119.94 913.14 13145 -12232 -12232 20.842 20.721 9.7483 2.8977e+05 2024-05-10 13:43:31,661 INFO [main.py:798]
{rank 0/64} MD step = 499700 step time: 00:00:00.343734 Performance: 35.554 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 13:43:42,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499700 99940 119.92 1137.3 13144 -12006 -12006 20.845 20.723 9.749 2.8984e+05 2024-05-10 13:44:17,254 INFO [main.py:798]
{rank 0/64} MD step = 499800 step time: 00:00:00.353604 Performance: 35.555 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 13:44:24,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499800 99960 118.57 930.67 12995 -12065 -12065 20.849 20.728 9.7517 2.8993e+05 2024-05-10 13:44:57,832 INFO [main.py:798]
{rank 0/64} MD step = 499900 step time: 00:00:00.349833 Performance: 35.556 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 13:45:04,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499900 99980 121.68 1255.9 13336 -12080 -12080 20.854 20.733 9.7544 2.8997e+05 2024-05-10 13:45:38,838 INFO [main.py:798]
{rank 0/64} MD step = 500000 step time: 00:00:00.335657 Performance: 35.557 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 13:45:44,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 500000 1e+05 119.44 913.43 13091 -12178 -12178 20.858 20.737 9.7558 2.9004e+05 2024-05-10 13:45:46,952 INFO [main.py:1449]
{rank 0/64} Elapsed time: 2 days 19:30:30.490088 Setup time: 00:00:32.903908 MD loop time: 2 days 19:29:57.586180